Solids | September 2024 - Browse Articles

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color: #1a1a1a;"> 25 pages, 4373 KiB   </span> <a href="/2673-6497/5/3/31/pdf?version=1726650313" class="UD_Listings_ArticlePDF" title="Article PDF" data-name="Uncovering the Possibilities of Ceramic Ba(1−x)CoxTiO3 Nanocrystals: Heightened Electrical and Dielectric Attributes" data-journal="solids"> <i class="material-icons custom-download"></i> </a> </div> <div class="article-icons"><span class="label openaccess" data-dropdown="drop-article-label-openaccess" aria-expanded="false">Open Access</span><span class="label articletype">Article</span></div> <a class="title-link" href="/2673-6497/5/3/31">Uncovering the Possibilities of Ceramic Ba<sub>(1−x)</sub>Co<sub>x</sub>TiO<sub>3</sub> Nanocrystals: Heightened Electrical and Dielectric Attributes</a> <div class="authors"> by <span class="inlineblock "><strong>Sana Jebali</strong>, </span><span class="inlineblock "><strong>Chadha Mejri</strong>, </span><span class="inlineblock "><strong>Wael Albouchi</strong>, </span><span class="inlineblock "><strong>Mahdi Meftah</strong>, </span><span class="inlineblock "><strong>Abderrazek Oueslati</strong> and </span><span class="inlineblock "><strong>Walid Oueslati</strong></span> </div> <div class="color-grey-dark"> <em>Solids</em> <b>2024</b>, <em>5</em>(3), 460-484; <a href="https://doi.org/10.3390/solids5030031">https://doi.org/10.3390/solids5030031</a> - 18 Sep 2024 </div> Viewed by 1153 <div class="abstract-div"> <a href="#" onclick="$(this).next('.abstract-cropped').toggleClass('inline').next('.abstract-full').toggleClass('inline'); return false;"> <strong>Abstract </strong> </a> <div class="abstract-cropped inline"> The hydrothermal synthesis of Ba<sub>1−x</sub>Co<sub>x</sub>TiO<sub>3</sub> (BCT) ceramic nanocrystals across varied substitution fractions (x = 0, …, 1) is the subject of this study. Hydrothermal synthesis is well known for producing high-purity and well-crystallized nanocrystals. A thorough examination is <a href="#" data-counterslink = "https://www.mdpi.com/2673-6497/5/3/31/more" onclick="$(this).parents('.abstract-cropped').toggleClass('inline').next('.abstract-full').toggleClass('inline'); return false;"> [...] Read more.</a> </div> <div class="abstract-full "> The hydrothermal synthesis of Ba<sub>1−x</sub>Co<sub>x</sub>TiO<sub>3</sub> (BCT) ceramic nanocrystals across varied substitution fractions (x = 0, …, 1) is the subject of this study. Hydrothermal synthesis is well known for producing high-purity and well-crystallized nanocrystals. A thorough examination is conducted to examine the effects on the structural and electrical properties of the resultant BCT nanocrystals by altering the cobalt substitution fraction. X-ray diffraction (XRD) is used to analyze the structure, while complex impedance spectroscopy (CIS) is used to analyze the electrical properties. As the cobalt content rises, XRD examination reveals a smooth transition from the ferroelectric BaTiO<sub>3</sub> phase to the ferromagnetic CoTiO<sub>3</sub> phase, offering extensive insights into the phase composition and crystallographic alterations. This phase shift is important because it creates new opportunities to adjust the properties of the material for particular uses. The electrical activity of BCT nanocrystals is clarified further by CIS measurements. A distribution of relaxation times, frequently linked to complex microstructures or heterogeneous materials, is suggested by the detected non-Debye relaxation. A thermally activated conduction process, in which higher temperatures promote the passage of charge carriers, is suggested by the temperature-dependent increase in conductivity. This behavior is strongly dependent on the cobalt content, suggesting that cobalt enhances electrical conductivity and crystallinity through a catalytic effect. A frequency-dependent dielectric constant that rises with temperature and cobalt content is shown by investigating the dielectric characteristics of BCT nanocrystals. Improved polarization mechanisms inside the material are suggested by this increase in dielectric constant, which may be the result of cobalt ion presence. With a thorough grasp of the dielectric behavior, the examination of the loss angle further validates the non-Debye relaxation process. <a href="/2673-6497/5/3/31">Full article</a> </div> </div> <a href="#" class="abstract-figures-show" data-counterslink = "https://www.mdpi.com/2673-6497/5/3/31/show" ><span >►</span><span style=" display: none;">▼</span> Show Figures </a><div class="abstract-image-preview "><div class="arrow left-arrow" id="prev1480068"><i class="fa fa-caret-left"></i></div><div class="arrow right-arrow" id="next1480068"><i class="fa fa-caret-right"></i></div><div class="absgraph cycle-slideshow manual" data-cycle-fx="scrollHorz" data-cycle-timeout="0" data-cycle-next="#next1480068" data-cycle-prev="#prev1480068" data-cycle-progressive="#images1480068" data-cycle-slides=">div" data-cycle-log="false"><div class='openpopupgallery cycle-slide' data-imgindex='0' data-target='article-1480068-popup'><span class="helper"></span><img src="data:image/gif;base64,R0lGODlhAQABAAD/ACwAAAAAAQABAAACADs=" data-src="https://pub.mdpi-res.com/solids/solids-05-00031/article_deploy/html/images/solids-05-00031-g001-550.jpg?1726650452" alt="" style="border: 0;"><p>Figure 1</p></div><script id="images1480068" type="text/cycle" data-cycle-split="---"><div class='openpopupgallery' data-imgindex='1' data-target='article-1480068-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00031/article_deploy/html/images/solids-05-00031-g002-550.jpg?1726650454'><p>Figure 2</p></div> --- <div class='openpopupgallery' data-imgindex='2' data-target='article-1480068-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00031/article_deploy/html/images/solids-05-00031-g003-550.jpg?1726650455'><p>Figure 3</p></div> --- <div class='openpopupgallery' data-imgindex='3' data-target='article-1480068-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00031/article_deploy/html/images/solids-05-00031-g004-550.jpg?1726650456'><p>Figure 4</p></div> --- <div class='openpopupgallery' data-imgindex='4' data-target='article-1480068-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00031/article_deploy/html/images/solids-05-00031-g005-550.jpg?1726650458'><p>Figure 5</p></div> --- <div class='openpopupgallery' data-imgindex='5' data-target='article-1480068-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00031/article_deploy/html/images/solids-05-00031-g006-550.jpg?1726650459'><p>Figure 6</p></div> --- <div class='openpopupgallery' data-imgindex='6' data-target='article-1480068-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00031/article_deploy/html/images/solids-05-00031-g007-550.jpg?1726650460'><p>Figure 7</p></div> --- <div class='openpopupgallery' data-imgindex='7' data-target='article-1480068-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00031/article_deploy/html/images/solids-05-00031-g008-550.jpg?1726650462'><p>Figure 8</p></div> --- <div class='openpopupgallery' data-imgindex='8' data-target='article-1480068-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00031/article_deploy/html/images/solids-05-00031-g009-550.jpg?1726650463'><p>Figure 9</p></div> --- <div class='openpopupgallery' data-imgindex='9' data-target='article-1480068-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00031/article_deploy/html/images/solids-05-00031-g010-550.jpg?1726650464'><p>Figure 10</p></div> --- <div class='openpopupgallery' data-imgindex='10' data-target='article-1480068-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00031/article_deploy/html/images/solids-05-00031-g011-550.jpg?1726650465'><p>Figure 11</p></div> --- <div class='openpopupgallery' data-imgindex='11' data-target='article-1480068-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00031/article_deploy/html/images/solids-05-00031-g012-550.jpg?1726650466'><p>Figure 12</p></div> --- <div class='openpopupgallery' data-imgindex='12' data-target='article-1480068-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00031/article_deploy/html/images/solids-05-00031-g013-550.jpg?1726650467'><p>Figure 13</p></div> --- <div class='openpopupgallery' data-imgindex='13' data-target='article-1480068-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00031/article_deploy/html/images/solids-05-00031-g014-550.jpg?1726650469'><p>Figure 14</p></div></script></div></div><div id="article-1480068-popup" class="popupgallery" style="display: inline; line-height: 200%"><a href="https://pub.mdpi-res.com/solids/solids-05-00031/article_deploy/html/images/solids-05-00031-g001-550.jpg?1726650452" title=" <strong>Figure 1</strong><br/> <p>Flow chart of the hydrothermal processing of BCT (x = {0, …, 1}) powder nanocrystal synthesis.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/31'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00031/article_deploy/html/images/solids-05-00031-g002-550.jpg?1726650454" title=" <strong>Figure 2</strong><br/> <p>Characteristic parts of PXRD patterns of Ba<sub>(1−x)</sub>Co<sub>x</sub>TiO<sub>3</sub> (x = {0, …, 1}) Ba/Co-substituted barium titanate.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/31'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00031/article_deploy/html/images/solids-05-00031-g003-550.jpg?1726650455" title=" <strong>Figure 3</strong><br/> <p>Results of Rietveld refinement of BaTiO<sub>3</sub> structures. Short vertical bars indicate the positions of diffraction maxima in the major tetragonal phase.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/31'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00031/article_deploy/html/images/solids-05-00031-g004-550.jpg?1726650456" title=" <strong>Figure 4</strong><br/> <p>Nyquist diagrams of Ba<sub>0.5</sub>Co<sub>0.5</sub>TiO<sub>3</sub> nanocrystals and equivalent circuit.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/31'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00031/article_deploy/html/images/solids-05-00031-g005-550.jpg?1726650458" title=" <strong>Figure 5</strong><br/> <p>Variation in (<b>a</b>) resistance {R<sub>est</sub>}, and (<b>b</b>) capacitance {C<sub>est</sub>} with temperature for BCT nanocrystals.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/31'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00031/article_deploy/html/images/solids-05-00031-g006-550.jpg?1726650459" title=" <strong>Figure 6</strong><br/> <p>Variation in the imaginary part of impedance (−Z″) with angular frequency at different Temperatures for BCT (x = 0.5).</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/31'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00031/article_deploy/html/images/solids-05-00031-g007-550.jpg?1726650460" title=" <strong>Figure 7</strong><br/> <p>Variation in relaxation time (τ) as a function of temperature for BCTO nanocrystals {x = 0; 0.1; 0.5; 0.7; 0.8; and 0.9}.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/31'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00031/article_deploy/html/images/solids-05-00031-g008-550.jpg?1726650462" title=" <strong>Figure 8</strong><br/> <p>Variation in electrical conductivity (σ) with angular frequency at different temperatures for Ba<sub>0.5</sub>Co<sub>0.5</sub>TiO<sub>3</sub> sample.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/31'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00031/article_deploy/html/images/solids-05-00031-g009-550.jpg?1726650463" title=" <strong>Figure 9</strong><br/> <p>Conductivity against cobalt substitution rate at fixed Log(ω) and extreme temperature.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/31'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00031/article_deploy/html/images/solids-05-00031-g010-550.jpg?1726650464" title=" <strong>Figure 10</strong><br/> <p>Variation in the dielectric constant (ε<sub>r</sub>′) with angular frequency at different temperatures for Ba<sub>0.5</sub>Co<sub>0.5</sub>TiO<sub>3</sub> sample.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/31'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00031/article_deploy/html/images/solids-05-00031-g011-550.jpg?1726650465" title=" <strong>Figure 11</strong><br/> <p>(<b>a</b>) ε<sub>r</sub>′ variation versus the cobalt substitution rate at fixed log(ω) = 3 and extreme temperature, and (<b>b</b>) variation in the loss angle (tan(δ)) versus the cobalt substitution rate at fixed log(ω) = 6 and extreme temperature.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/31'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00031/article_deploy/html/images/solids-05-00031-g012-550.jpg?1726650466" title=" <strong>Figure 12</strong><br/> <p>Variation in the real part of the electrical modulus (M′) with angular frequency at different temperatures for Ba<sub>0.5</sub>Co<sub>0.5</sub>TiO<sub>3</sub>.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/31'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00031/article_deploy/html/images/solids-05-00031-g013-550.jpg?1726650467" title=" <strong>Figure 13</strong><br/> <p>Variation in the imaginary part of the electrical modulus (M″) with angular frequency at different temperatures for Ba<sub>0.5</sub>Co<sub>0.5</sub>TiO<sub>3</sub>.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/31'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00031/article_deploy/html/images/solids-05-00031-g014-550.jpg?1726650469" title=" <strong>Figure 14</strong><br/> <p>The real part of impedance (<b>a</b>) Z′ and (<b>b</b>) −Z″ versus cobalt substitution rate and temperature.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/31'>Full article</a></strong> "></a></div> </div> </div> <div class="generic-item article-item"> <input class="article-list-checkbox export-element" type="checkbox" name="articles_ids[]" value="1471046" data-select-all-name="article-listing"> <div class="article-content"> <div class="label right label__btn"> <a data-dropdown="drop-supplementary-1471046" aria-controls="drop-supplementary-1471046" aria-expanded="false" title="Supplementary Material"> <i class="material-icons">attachment</i> </a> <div id="drop-supplementary-1471046" class="f-dropdown label__btn__dropdown label__btn__dropdown--wide" data-dropdown-content aria-hidden="true" tabindex="-1"> Supplementary material: <br/> <a href="/2673-6497/5/3/30/s1?version=1725438126"> Supplementary File 1 (ZIP, 2801 KiB) </a><br/> </div> </div> <div class="label right label__btn"> <span style="font-size: 12px; color: #1a1a1a;"> 17 pages, 7911 KiB   </span> <a href="/2673-6497/5/3/30/pdf?version=1726805712" class="UD_Listings_ArticlePDF" title="Article PDF" data-name="Precursor-Based Syntheses of Mo(C,N,O)x, Molybdenum Carbide, Nitride, and Oxide Applying a Microjet Reactor" data-journal="solids"> <i class="material-icons custom-download"></i> </a> </div> <div class="article-icons"><span class="label openaccess" data-dropdown="drop-article-label-openaccess" aria-expanded="false">Open Access</span><span class="label feature" data-dropdown="drop-article-label-feature" aria-expanded="false">Feature Paper</span><span class="label articletype">Article</span></div> <a class="title-link" href="/2673-6497/5/3/30">Precursor-Based Syntheses of Mo(C,N,O)<i><sub>x</sub></i>, Molybdenum Carbide, Nitride, and Oxide Applying a Microjet Reactor</a> <div class="authors"> by <span class="inlineblock "><strong>Mana Abdirahman Mohamed</strong>, </span><span class="inlineblock "><strong>Oliver Janka</strong>, </span><span class="inlineblock "><strong>Susanne Harling</strong> and </span><span class="inlineblock "><strong>Guido Kickelbick</strong></span> </div> <div class="color-grey-dark"> <em>Solids</em> <b>2024</b>, <em>5</em>(3), 443-459; <a href="https://doi.org/10.3390/solids5030030">https://doi.org/10.3390/solids5030030</a> - 4 Sep 2024 </div> Viewed by 1031 <div class="abstract-div"> <a href="#" onclick="$(this).next('.abstract-cropped').toggleClass('inline').next('.abstract-full').toggleClass('inline'); return false;"> <strong>Abstract </strong> </a> <div class="abstract-cropped inline"> Composite materials such as molybdenum carbides, nitrides, oxides, and mixed anionic compounds like Mo(C,N,O)<i><sub>x</sub></i> embedded in carbonaceous matrix exhibit promising potential as anode materials for lithium batteries, with a preference for fine-grained morphologies. In this study, we present a novel synthetic approach <a href="#" data-counterslink = "https://www.mdpi.com/2673-6497/5/3/30/more" onclick="$(this).parents('.abstract-cropped').toggleClass('inline').next('.abstract-full').toggleClass('inline'); return false;"> [...] Read more.</a> </div> <div class="abstract-full "> Composite materials such as molybdenum carbides, nitrides, oxides, and mixed anionic compounds like Mo(C,N,O)<i><sub>x</sub></i> embedded in carbonaceous matrix exhibit promising potential as anode materials for lithium batteries, with a preference for fine-grained morphologies. In this study, we present a novel synthetic approach involving an inorganic–organic hybrid precursor precipitated from aqueous solutions of ammonium heptamolybdate and one of two organic species: 1,8-diaminonaphthalene (1,8-DAN) or hexamethylenediamine (HMD). The precipitation reaction can be carried out in a beaker and in a continuous process using a microjet reactor. This enables the synthesis of precursor material on the gram scale within minutes. The pyrolysis of these precursors yields mixtures of Mo(C,N,O)<i><sub>x</sub></i>, MoO<sub>2</sub>, Mo<sub>2</sub>C, Mo<sub>2</sub>N, and Mo, with the choice of organic compound significantly influencing the resulting phases and the excess carbon content in the pyrolyzed product. Notably, the pyrolysis process maintains the size and morphology of the micro- to nanometer-sized starting materials. <a href="/2673-6497/5/3/30">Full article</a> </div> </div> <div class="belongsTo" style="margin-bottom: 10px;"> (This article belongs to the Topic <a href="/topics/86E01UR1T7">Advances in Inorganic Synthesis</a>)<br/> </div> <a href="#" class="abstract-figures-show" data-counterslink = "https://www.mdpi.com/2673-6497/5/3/30/show" ><span >►</span><span style=" display: none;">▼</span> Show Figures </a><div class="abstract-image-preview "><div class="arrow left-arrow" id="prev1471046"><i class="fa fa-caret-left"></i></div><div class="arrow right-arrow" id="next1471046"><i class="fa fa-caret-right"></i></div><div class="absgraph cycle-slideshow manual" data-cycle-fx="scrollHorz" data-cycle-timeout="0" data-cycle-next="#next1471046" data-cycle-prev="#prev1471046" data-cycle-progressive="#images1471046" data-cycle-slides=">div" data-cycle-log="false"><div class='openpopupgallery cycle-slide' data-imgindex='0' data-target='article-1471046-popup'><span class="helper"></span><img src="data:image/gif;base64,R0lGODlhAQABAAD/ACwAAAAAAQABAAACADs=" data-src="https://pub.mdpi-res.com/solids/solids-05-00030/article_deploy/html/images/solids-05-00030-g001-550.jpg?1726805792" alt="" style="border: 0;"><p>Figure 1</p></div><script id="images1471046" type="text/cycle" data-cycle-split="---"><div class='openpopupgallery' data-imgindex='1' data-target='article-1471046-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00030/article_deploy/html/images/solids-05-00030-g002-550.jpg?1726805792'><p>Figure 2</p></div> --- <div class='openpopupgallery' data-imgindex='2' data-target='article-1471046-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00030/article_deploy/html/images/solids-05-00030-g003-550.jpg?1726805793'><p>Figure 3</p></div> --- <div class='openpopupgallery' data-imgindex='3' data-target='article-1471046-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00030/article_deploy/html/images/solids-05-00030-g004-550.jpg?1726805794'><p>Figure 4</p></div> --- <div class='openpopupgallery' data-imgindex='4' data-target='article-1471046-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00030/article_deploy/html/images/solids-05-00030-g005-550.jpg?1726805800'><p>Figure 5</p></div> --- <div class='openpopupgallery' data-imgindex='5' data-target='article-1471046-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00030/article_deploy/html/images/solids-05-00030-g006-550.jpg?1726805801'><p>Figure 6</p></div> --- <div class='openpopupgallery' data-imgindex='6' data-target='article-1471046-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00030/article_deploy/html/images/solids-05-00030-g007-550.jpg?1726805802'><p>Figure 7</p></div> --- <div class='openpopupgallery' data-imgindex='7' data-target='article-1471046-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00030/article_deploy/html/images/solids-05-00030-g008-550.jpg?1726805804'><p>Figure 8</p></div> --- <div class='openpopupgallery' data-imgindex='8' data-target='article-1471046-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00030/article_deploy/html/images/solids-05-00030-g009-550.jpg?1726805806'><p>Figure 9</p></div> --- <div class='openpopupgallery' data-imgindex='9' data-target='article-1471046-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00030/article_deploy/html/images/solids-05-00030-g010-550.jpg?1726805807'><p>Figure 10</p></div> --- <div class='openpopupgallery' data-imgindex='10' data-target='article-1471046-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00030/article_deploy/html/images/solids-05-00030-g011-550.jpg?1726805809'><p>Figure 11</p></div> --- <div class='openpopupgallery' data-imgindex='11' data-target='article-1471046-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00030/article_deploy/html/images/solids-05-00030-g012-550.jpg?1726805815'><p>Figure 12</p></div></script></div></div><div id="article-1471046-popup" class="popupgallery" style="display: inline; line-height: 200%"><a href="https://pub.mdpi-res.com/solids/solids-05-00030/article_deploy/html/images/solids-05-00030-g001-550.jpg?1726805792" title=" <strong>Figure 1</strong><br/> <p>Crystal structures of (<b>a</b>) orthorhombic Mo<sub>2</sub>C [<a href="#B17-solids-05-00030" class="html-bibr">17</a>,<a href="#B20-solids-05-00030" class="html-bibr">20</a>], (<b>b</b>) cubic MoC<sub>0.67</sub> [<a href="#B21-solids-05-00030" class="html-bibr">21</a>], and (<b>c</b>) hexagonal MoC<sub>0.49</sub> [<a href="#B22-solids-05-00030" class="html-bibr">22</a>]. Mo atoms are illustrated in blue, C atoms in black. The space groups are provided.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/30'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00030/article_deploy/html/images/solids-05-00030-g002-550.jpg?1726805792" title=" <strong>Figure 2</strong><br/> <p>General reaction scheme showing the continuous wet-chemical synthesis of the products 1,8-DAN/molybdate and HMD/molybdate.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/30'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00030/article_deploy/html/images/solids-05-00030-g003-550.jpg?1726805793" title=" <strong>Figure 3</strong><br/> <p>Temperature program for the pyrolysis.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/30'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00030/article_deploy/html/images/solids-05-00030-g004-550.jpg?1726805794" title=" <strong>Figure 4</strong><br/> <p>(<b>a</b>) IR spectra of the starting materials 1,8-DAN, AHM, and two spectra of a 1:1 and 10:1 mixture. (<b>b</b>) IR spectra of HMD/molybdate and their reactants.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/30'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00030/article_deploy/html/images/solids-05-00030-g005-550.jpg?1726805800" title=" <strong>Figure 5</strong><br/> <p>(<b>a</b>) SEM images of the products of 1,8-DAN/molybdate precursors with different mixing ratios. (<b>b</b>) SEM images of HMD/molybdate precursors.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/30'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00030/article_deploy/html/images/solids-05-00030-g006-550.jpg?1726805801" title=" <strong>Figure 6</strong><br/> <p>(<b>a</b>) XRD pattern of the starting materials 1,8-DAN, AHM, and 1,8-DAN/molybdate (1:1 and 10:1 mixture). (<b>b</b>) XRD pattern of the starting materials HMD, AHM, and HMD/molybdate (1:1, 10:1, and 20:1 mixture).</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/30'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00030/article_deploy/html/images/solids-05-00030-g007-550.jpg?1726805802" title=" <strong>Figure 7</strong><br/> <p>(<b>a</b>) Overview of TG curves of 1,8-DAN/molybdate with different ratios; heating rate: 20 K min<sup>−1</sup>; gas: nitrogen. (<b>b</b>) Overview of TG curves of HMD/molybdate with different ratios; heating rate: 20 K min<sup>−1</sup>; gas: nitrogen.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/30'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00030/article_deploy/html/images/solids-05-00030-g008-550.jpg?1726805804" title=" <strong>Figure 8</strong><br/> <p>(<b>a</b>) TG-FTIR measurements of 1,8-DAN/molybdate (1:1), (<b>b</b>) TG-FTIR measurements of 1,8-DAN/molybdate (10:1), (<b>c</b>) thermogravimetric curve, with Gram-Schmidt and differential thermogravimetric curve of 1,8-DAN/molybdate (1:1); heating rate: 20 K min<sup>–1</sup>; gas: nitrogen; (<b>d</b>) thermogravimetric curve, with Gram-Schmidt and differential thermogravimetric curve of 1,8-DAN/molybdate (10:1); heating rate: 20 K min<sup>–1</sup>; gas: nitrogen.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/30'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00030/article_deploy/html/images/solids-05-00030-g009-550.jpg?1726805806" title=" <strong>Figure 9</strong><br/> <p>(<b>a</b>) TG-FTIR measurements of HMD/molybdate (1:1), (<b>b</b>) TG-FTIR measurements of HMD/molybdate (10:1), (<b>c</b>) thermogravimetric curve, with Gram-Schmidt and differential ther-mogravimetric curve of HMD/molybdate (1:1); heating rate: 20 K min<sup>–1</sup>; gas: nitrogen; (<b>d</b>) thermo-gravimetric curve, with Gram-Schmidt and differential thermogravimetric curve of HMD/molybdate (10:1); heating rate: 20 K min<sup>–1</sup>, gas: nitrogen.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/30'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00030/article_deploy/html/images/solids-05-00030-g010-550.jpg?1726805807" title=" <strong>Figure 10</strong><br/> <p>(<b>a</b>) Structural analysis of the thermally treated 1,8-DAN/molybdate precursor (1:1) at 1023 K: the refined phase compositions are 78(1) mass% <span class="html-italic">fcc</span>-MoC<span class="html-italic"><sub>x</sub></span>, 11(1) mass% <span class="html-italic">hcp</span>-MoC<span class="html-italic"><sub>x</sub></span>, 10(1) mass% Mo<sub>2</sub>C, and 2(1) mass% Mo. (<b>b</b>) Structural analysis of the thermally treated 1,8-DAN/molybdate precursor (10:1) at 1023 K: the refined phase compositions are 87(1) mass% <span class="html-italic">fcc</span>-MoC<span class="html-italic"><sub>x</sub></span>, 9(1) mass% <span class="html-italic">hcp</span>-MoC<span class="html-italic"><sub>x</sub></span>, 3(1) mass% Mo<sub>2</sub>C, and 1(1) mass% Mo. (<b>c</b>) Structural analysis of the thermally treated HMD/molybdate precursor (1:1) at 1023 K: the refined phase compositions are 69(1) mass% MoO<sub>2</sub>, 21(1) mass% Mo<sub>2</sub>N, and 10(1) mass% Mo. (<b>d</b>) Structural analysis of the thermally treated HMD/molybdate precursor (10:1) at 1023 K: the refined phase compositions are 39(1) mass% Mo, 33(1) mass% MoO<sub>2</sub>, and 27(1) mass% Mo<sub>2</sub>N.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/30'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00030/article_deploy/html/images/solids-05-00030-g011-550.jpg?1726805809" title=" <strong>Figure 11</strong><br/> <p>(<b>a</b>) Phase compositions of the pyrolyzed 1,8-DAN/molybdate precursors (different phase compositions) determined via fitting the powder X-ray diffraction data. (<b>b</b>) Phase compositions of the pyrolyzed HMD/molybdate precursors (different phase compositions) determined via fitting the powder X-ray diffraction data.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/30'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00030/article_deploy/html/images/solids-05-00030-g012-550.jpg?1726805815" title=" <strong>Figure 12</strong><br/> <p>(<b>a</b>) SEM images of the pyrolyzed 1,8-DAN/molybdate precursor. (<b>b</b>) SEM images of the pyrolyzed HMD/molybdate precursors.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/30'>Full article</a></strong> "></a></div> </div> </div> <div class="generic-item article-item"> <input class="article-list-checkbox export-element" type="checkbox" name="articles_ids[]" value="1468943" data-select-all-name="article-listing"> <div class="article-content"> <div class="label right label__btn"> <span style="font-size: 12px; color: #1a1a1a;"> 9 pages, 1957 KiB   </span> <a href="/2673-6497/5/3/29/pdf?version=1725176248" class="UD_Listings_ArticlePDF" title="Article PDF" data-name="Fabrication of Low-Emissivity Glass with Antibacterial Properties by Coating Cu/AZO Thin Films" data-journal="solids"> <i class="material-icons custom-download"></i> </a> </div> <div class="article-icons"><span class="label openaccess" data-dropdown="drop-article-label-openaccess" aria-expanded="false">Open Access</span><span class="label articletype">Article</span></div> <a class="title-link" href="/2673-6497/5/3/29">Fabrication of Low-Emissivity Glass with Antibacterial Properties by Coating Cu/AZO Thin Films</a> <div class="authors"> by <span class="inlineblock "><strong>Shang-Chou Chang</strong> and </span><span class="inlineblock "><strong>Jian-Syun Wu</strong></span> </div> <div class="color-grey-dark"> <em>Solids</em> <b>2024</b>, <em>5</em>(3), 434-442; <a href="https://doi.org/10.3390/solids5030029">https://doi.org/10.3390/solids5030029</a> - 1 Sep 2024 </div> Viewed by 1026 <div class="abstract-div"> <a href="#" onclick="$(this).next('.abstract-cropped').toggleClass('inline').next('.abstract-full').toggleClass('inline'); return false;"> <strong>Abstract </strong> </a> <div class="abstract-cropped inline"> This study explores the feasibility of using Cu/AZO thin films as low-emissivity materials with antibacterial properties, fabricated using the linear sputtering method. The linear sputtering technique deposits thin films onto continuous substrates, offering high throughput, uniform coatings, and precise control over film properties. <a href="#" data-counterslink = "https://www.mdpi.com/2673-6497/5/3/29/more" onclick="$(this).parents('.abstract-cropped').toggleClass('inline').next('.abstract-full').toggleClass('inline'); return false;"> [...] Read more.</a> </div> <div class="abstract-full "> This study explores the feasibility of using Cu/AZO thin films as low-emissivity materials with antibacterial properties, fabricated using the linear sputtering method. The linear sputtering technique deposits thin films onto continuous substrates, offering high throughput, uniform coatings, and precise control over film properties. In this research, Cu/AZO thin films underwent either vacuum annealing or hydrogen plasma annealing treatments. The Cu layer imparts antibacterial properties, while the AZO layer primarily provides thermal insulation. Experimental results show that annealing treatments enhance both photoelectric performance and antibacterial capability. Annealed Cu/AZO films exhibit lower resistivity and emissivity. Among the samples, those subjected to vacuum annealing at 400 °C are most suitable for low-emissivity applications, with an average visible light transmittance of 60%, an emissivity of 0.16, and an antibacterial activity value of 8.8. The Cu/AZO films proposed in this study effectively combine antibacterial and thermal insulation properties, making them relevant for the field of green materials. <a href="/2673-6497/5/3/29">Full article</a> </div> </div> <div class="belongsTo" style="margin-bottom: 10px;"> (This article belongs to the Special Issue <a href=" /journal/solids/special_issues/IS47H9J3LP ">Amorphous Materials: Fabrication, Properties, and Applications</a>)<br/> </div> <a href="#" class="abstract-figures-show" data-counterslink = "https://www.mdpi.com/2673-6497/5/3/29/show" ><span >►</span><span style=" display: none;">▼</span> Show Figures </a><div class="abstract-image-preview "><div class="arrow left-arrow" id="prev1468943"><i class="fa fa-caret-left"></i></div><div class="arrow right-arrow" id="next1468943"><i class="fa fa-caret-right"></i></div><div class="absgraph cycle-slideshow manual" data-cycle-fx="scrollHorz" data-cycle-timeout="0" data-cycle-next="#next1468943" data-cycle-prev="#prev1468943" data-cycle-progressive="#images1468943" data-cycle-slides=">div" data-cycle-log="false"><div class='openpopupgallery cycle-slide' data-imgindex='0' data-target='article-1468943-popup'><span class="helper"></span><img src="data:image/gif;base64,R0lGODlhAQABAAD/ACwAAAAAAQABAAACADs=" data-src="https://pub.mdpi-res.com/solids/solids-05-00029/article_deploy/html/images/solids-05-00029-g001-550.jpg?1725176335" alt="" style="border: 0;"><p>Figure 1</p></div><script id="images1468943" type="text/cycle" data-cycle-split="---"><div class='openpopupgallery' data-imgindex='1' data-target='article-1468943-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00029/article_deploy/html/images/solids-05-00029-g002-550.jpg?1725176340'><p>Figure 2</p></div> --- <div class='openpopupgallery' data-imgindex='2' data-target='article-1468943-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00029/article_deploy/html/images/solids-05-00029-g003-550.jpg?1725176341'><p>Figure 3</p></div> --- <div class='openpopupgallery' data-imgindex='3' data-target='article-1468943-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00029/article_deploy/html/images/solids-05-00029-g004-550.jpg?1725176341'><p>Figure 4</p></div> --- <div class='openpopupgallery' data-imgindex='4' data-target='article-1468943-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00029/article_deploy/html/images/solids-05-00029-g005-550.jpg?1725176342'><p>Figure 5</p></div></script></div></div><div id="article-1468943-popup" class="popupgallery" style="display: inline; line-height: 200%"><a href="https://pub.mdpi-res.com/solids/solids-05-00029/article_deploy/html/images/solids-05-00029-g001-550.jpg?1725176335" title=" <strong>Figure 1</strong><br/> <p>Schematic diagram of prepared test piece.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/29'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00029/article_deploy/html/images/solids-05-00029-g002-550.jpg?1725176340" title=" <strong>Figure 2</strong><br/> <p>SEM photos of Cu/AZO specimens (<b>a</b>) is unannealed, (<b>b</b>,<b>c</b>) are vacuum annealed at temperatures of 300 and 400 degrees respectively, (<b>d</b>,<b>e</b>) are hydrogen plasma annealed processing, plasma power is 400 W and 600 W respectively.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/29'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00029/article_deploy/html/images/solids-05-00029-g003-550.jpg?1725176341" title=" <strong>Figure 3</strong><br/> <p>XRD spectra of Cu/AZO produced using different methods (unannealed, vacuum annealed and hydrogen plasma annealed). (a) is not annealed, (b) and (c) are vacuum annealed, the temperatures are 300 and 400 degrees respectively, (d) and (e) are hydrogen plasma annealed, the plasma power is 400 W and 600 W respectively.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/29'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00029/article_deploy/html/images/solids-05-00029-g004-550.jpg?1725176341" title=" <strong>Figure 4</strong><br/> <p>The electrical properties of Cu/AZO films fabricated using different annealing methods (unannealed, vacuum annealed, and hydrogen plasma annealed) are presented, including carrier concentration, mobility, and resistivity. (a) represents the unannealed sample, (b) and (c) are the vacuum annealed samples at temperatures of 300 °C and 400 °C, respectively, and (d) and (e) are the hydrogen plasma annealed samples with plasma powers of 400 W and 600 W, respectively.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/29'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00029/article_deploy/html/images/solids-05-00029-g005-550.jpg?1725176342" title=" <strong>Figure 5</strong><br/> <p>The visible light transmittance spectra of Cu/AZO films prepared using different methods (untreated, vacuum annealed, and hydrogen plasma annealed). (a) represents the untreated sample, (b) and (c) represent the vacuum-annealed samples at 300 °C and 400 °C, respectively, and (d) and (e) represent the hydrogen plasma-annealed samples at 400 W and 600 W, respectively.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/29'>Full article</a></strong> "></a></div> </div> </div> <div class="generic-item article-item"> <input class="article-list-checkbox export-element" type="checkbox" name="articles_ids[]" value="1459338" data-select-all-name="article-listing"> <div class="article-content"> <div class="label right label__btn"> <span style="font-size: 12px; color: #1a1a1a;"> 12 pages, 3213 KiB   </span> <a href="/2673-6497/5/3/28/pdf?version=1724399625" class="UD_Listings_ArticlePDF" title="Article PDF" data-name="Pressure-Induced YbFe2O4-Type to Spinel Structural Change of InGaMgO4" data-journal="solids"> <i class="material-icons custom-download"></i> </a> </div> <div class="article-icons"><span class="label openaccess" data-dropdown="drop-article-label-openaccess" aria-expanded="false">Open Access</span><span class="label articletype">Article</span></div> <a class="title-link" href="/2673-6497/5/3/28">Pressure-Induced YbFe<sub>2</sub>O<sub>4</sub>-Type to Spinel Structural Change of InGaMgO<sub>4</sub></a> <div class="authors"> by <span class="inlineblock "><strong>Takehiro Koike</strong>, </span><span class="inlineblock "><strong>Hena Das</strong>, </span><span class="inlineblock "><strong>Kengo Oka</strong>, </span><span class="inlineblock "><strong>Yoshihiro Kusano</strong>, </span><span class="inlineblock "><strong>Fernando Cubillas</strong>, </span><span class="inlineblock "><strong>Francisco Brown Bojorqez</strong>, </span><span class="inlineblock "><strong>Victor Emmanuel Alvarez-Montano</strong>, </span><span class="inlineblock "><strong>Shigekazu Ito</strong>, </span><span class="inlineblock "><strong>Kei Shigematsu</strong>, </span><span class="inlineblock "><strong>Hayato Togano</strong>, </span><span class="inlineblock "><strong>Ikuya Yamada</strong>, </span><span class="inlineblock "><strong>Hiroki Ishibashi</strong>, </span><span class="inlineblock "><strong>Yoshiki Kubota</strong>, </span><span class="inlineblock "><strong>Shigeo Mori</strong>, </span><span class="inlineblock "><strong>Noboru Kimizuka</strong> and </span><span class="inlineblock "><strong>Masaki Azuma</strong></span> </div> <div class="color-grey-dark"> <em>Solids</em> <b>2024</b>, <em>5</em>(3), 422-433; <a href="https://doi.org/10.3390/solids5030028">https://doi.org/10.3390/solids5030028</a> - 19 Aug 2024 </div> Viewed by 1244 <div class="abstract-div"> <a href="#" onclick="$(this).next('.abstract-cropped').toggleClass('inline').next('.abstract-full').toggleClass('inline'); return false;"> <strong>Abstract </strong> </a> <div class="abstract-cropped inline"> Spinel-type InGaMgO<sub>4</sub> with <i>a</i> = 8.56615(3) Å was prepared by treating layered YbFe<sub>2</sub>O<sub>4</sub>-type InGaMgO<sub>4</sub> at 6 GPa and 1473 K. DFT calculation and Rietveld analysis of synchrotron X-ray powder diffraction data revealed the inverse spinel structure with <a href="#" data-counterslink = "https://www.mdpi.com/2673-6497/5/3/28/more" onclick="$(this).parents('.abstract-cropped').toggleClass('inline').next('.abstract-full').toggleClass('inline'); return false;"> [...] Read more.</a> </div> <div class="abstract-full "> Spinel-type InGaMgO<sub>4</sub> with <i>a</i> = 8.56615(3) Å was prepared by treating layered YbFe<sub>2</sub>O<sub>4</sub>-type InGaMgO<sub>4</sub> at 6 GPa and 1473 K. DFT calculation and Rietveld analysis of synchrotron X-ray powder diffraction data revealed the inverse spinel structure with In<sup>3+</sup>:Ga<sup>3+</sup>/Mg<sup>2+</sup> = 0.726:0.274 in the tetrahedral site and 0.137:0.863 in the octahedral site. InGaMgO<sub>4</sub> spinel is an insulator with an experimental band gap of 2.80 eV, and the attempt at hole doping by post-annealing in a reducing atmosphere to introduce an oxygen defect was unsuccessful. This is the first report of the bulk synthesis of AB<sub>2</sub>O<sub>4</sub> compounds with both YbFe<sub>2</sub>O<sub>4</sub> and spinel polymorphs. <a href="/2673-6497/5/3/28">Full article</a> </div> </div> <div class="belongsTo" style="margin-bottom: 10px;"> (This article belongs to the Special Issue <a href=" /journal/solids/special_issues/38TMG5NZZ4 ">A Themed Issue in Honour of Professor Alexandra Navrotsky on the Occasion of Her 80th Birthday</a>)<br/> </div> <a href="#" class="abstract-figures-show" data-counterslink = "https://www.mdpi.com/2673-6497/5/3/28/show" ><span >►</span><span style=" display: none;">▼</span> Show Figures </a><div class="abstract-image-preview "><div class="arrow left-arrow" id="prev1459338"><i class="fa fa-caret-left"></i></div><div class="arrow right-arrow" id="next1459338"><i class="fa fa-caret-right"></i></div><div class="absgraph cycle-slideshow manual" data-cycle-fx="scrollHorz" data-cycle-timeout="0" data-cycle-next="#next1459338" data-cycle-prev="#prev1459338" data-cycle-progressive="#images1459338" data-cycle-slides=">div" data-cycle-log="false"><div class='openpopupgallery cycle-slide' data-imgindex='0' data-target='article-1459338-popup'><span class="helper"></span><img src="data:image/gif;base64,R0lGODlhAQABAAD/ACwAAAAAAQABAAACADs=" data-src="https://pub.mdpi-res.com/solids/solids-05-00028/article_deploy/html/images/solids-05-00028-g001-550.jpg?1724399815" alt="" style="border: 0;"><p>Figure 1</p></div><script id="images1459338" type="text/cycle" data-cycle-split="---"><div class='openpopupgallery' data-imgindex='1' data-target='article-1459338-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00028/article_deploy/html/images/solids-05-00028-g002-550.jpg?1724399816'><p>Figure 2</p></div> --- <div class='openpopupgallery' data-imgindex='2' data-target='article-1459338-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00028/article_deploy/html/images/solids-05-00028-g003-550.jpg?1724399817'><p>Figure 3</p></div> --- <div class='openpopupgallery' data-imgindex='3' data-target='article-1459338-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00028/article_deploy/html/images/solids-05-00028-g004-550.jpg?1724399819'><p>Figure 4</p></div> --- <div class='openpopupgallery' data-imgindex='4' data-target='article-1459338-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00028/article_deploy/html/images/solids-05-00028-g005-550.jpg?1724399823'><p>Figure 5</p></div> --- <div class='openpopupgallery' data-imgindex='5' data-target='article-1459338-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00028/article_deploy/html/images/solids-05-00028-g006-550.jpg?1724399832'><p>Figure 6</p></div> --- <div class='openpopupgallery' data-imgindex='6' data-target='article-1459338-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00028/article_deploy/html/images/solids-05-00028-g007-550.jpg?1724399836'><p>Figure 7</p></div> --- <div class='openpopupgallery' data-imgindex='7' data-target='article-1459338-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00028/article_deploy/html/images/solids-05-00028-g008-550.jpg?1724399837'><p>Figure 8</p></div></script></div></div><div id="article-1459338-popup" class="popupgallery" style="display: inline; line-height: 200%"><a href="https://pub.mdpi-res.com/solids/solids-05-00028/article_deploy/html/images/solids-05-00028-g001-550.jpg?1724399815" title=" <strong>Figure 1</strong><br/> <p>Crystal structures of YbFe<sub>2</sub>O<sub>4</sub> and spinel types AB<sub>2</sub>O<sub>4</sub> drawn using VESTA 3 software [<a href="#B14-solids-05-00028" class="html-bibr">14</a>].</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/28'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00028/article_deploy/html/images/solids-05-00028-g002-550.jpg?1724399816" title=" <strong>Figure 2</strong><br/> <p>DFT-calculated and cluster-expanded formation energies of the inverse spinel phase of MgInGaO<sub>4</sub> composition as a function of In<sup>3+</sup> concentration (x). (<b>a</b>) The calculated energies of the spinel and inverse spinel phases of the end members MgGa<sub>2</sub>O<sub>4</sub> and MgIn<sub>2</sub>O<sub>4</sub> are denoted as green solid squares and red circles, respectively. The special quasi-random structures (SQS) models M<sub>SQS1</sub>, M<sub>SQS2</sub> and M<sub>SQS3</sub> correspond to <math display="inline"><semantics> <mrow> <msub> <mrow> <mfenced close="]" open="["> <mrow> <msub> <mrow> <mi>In</mi> </mrow> <mrow> <mn>0</mn> <mrow> <mo>.</mo> <mn>5</mn> </mrow> </mrow> </msub> <msub> <mrow> <mi>Ga</mi> </mrow> <mrow> <mn>0</mn> <mrow> <mo>.</mo> <mn>5</mn> </mrow> </mrow> </msub> </mrow> </mfenced> </mrow> <mrow> <msub> <mi mathvariant="normal">T</mi> <mi mathvariant="normal">d</mi> </msub> </mrow> </msub> <msub> <mrow> <mfenced close="]" open="["> <mrow> <msub> <mrow> <mi>Mg</mi> </mrow> <mrow> <mn>1</mn> <mrow> <mo>.</mo> <mn>0</mn> </mrow> </mrow> </msub> <msub> <mrow> <mi>In</mi> </mrow> <mrow> <mn>0</mn> <mrow> <mo>.</mo> <mn>5</mn> </mrow> </mrow> </msub> <msub> <mrow> <mi>Ga</mi> </mrow> <mrow> <mn>0</mn> <mrow> <mo>.</mo> <mn>5</mn> </mrow> </mrow> </msub> </mrow> </mfenced> </mrow> <mrow> <msub> <mi mathvariant="normal">O</mi> <mi mathvariant="normal">h</mi> </msub> </mrow> </msub> <msub> <mi mathvariant="normal">O</mi> <mn>4</mn> </msub> </mrow> </semantics></math>, <math display="inline"><semantics> <mrow> <msub> <mrow> <mfenced close="]" open="["> <mrow> <msub> <mrow> <mi>In</mi> </mrow> <mrow> <mn>0</mn> <mrow> <mo>.</mo> <mn>5</mn> </mrow> </mrow> </msub> <msub> <mrow> <mi>Ga</mi> </mrow> <mrow> <mn>0</mn> <mrow> <mo>.</mo> <mn>25</mn> </mrow> </mrow> </msub> <msub> <mrow> <mi>Mg</mi> </mrow> <mrow> <mn>0</mn> <mrow> <mo>.</mo> <mn>25</mn> </mrow> </mrow> </msub> </mrow> </mfenced> </mrow> <mrow> <msub> <mi mathvariant="normal">T</mi> <mi mathvariant="normal">d</mi> </msub> </mrow> </msub> <msub> <mrow> <mfenced close="]" open="["> <mrow> <msub> <mrow> <mi>Mg</mi> </mrow> <mrow> <mn>0</mn> <mrow> <mo>.</mo> <mn>75</mn> </mrow> </mrow> </msub> <msub> <mrow> <mi>In</mi> </mrow> <mrow> <mn>0</mn> <mrow> <mo>.</mo> <mn>5</mn> </mrow> </mrow> </msub> <msub> <mrow> <mi>Ga</mi> </mrow> <mrow> <mn>0</mn> <mrow> <mo>.</mo> <mn>75</mn> </mrow> </mrow> </msub> </mrow> </mfenced> </mrow> <mrow> <msub> <mi mathvariant="normal">O</mi> <mi mathvariant="normal">h</mi> </msub> </mrow> </msub> <msub> <mi mathvariant="normal">O</mi> <mn>4</mn> </msub> </mrow> </semantics></math> and <math display="inline"><semantics> <mrow> <msub> <mrow> <mfenced close="]" open="["> <mrow> <msub> <mrow> <mi>In</mi> </mrow> <mrow> <mn>1</mn> <mrow> <mo>.</mo> <mn>0</mn> </mrow> </mrow> </msub> </mrow> </mfenced> </mrow> <mrow> <msub> <mi mathvariant="normal">T</mi> <mi mathvariant="normal">d</mi> </msub> </mrow> </msub> <msub> <mrow> <mfenced close="]" open="["> <mrow> <msub> <mrow> <mi>Mg</mi> </mrow> <mrow> <mn>1</mn> <mrow> <mo>.</mo> <mn>0</mn> </mrow> </mrow> </msub> <msub> <mrow> <mi>Ga</mi> </mrow> <mrow> <mn>1</mn> <mrow> <mo>.</mo> <mn>0</mn> </mrow> </mrow> </msub> </mrow> </mfenced> </mrow> <mrow> <msub> <mi mathvariant="normal">O</mi> <mi mathvariant="normal">h</mi> </msub> </mrow> </msub> <msub> <mi mathvariant="normal">O</mi> <mn>4</mn> </msub> </mrow> </semantics></math> configurations, where <math display="inline"><semantics> <mrow> <msub> <mi mathvariant="normal">T</mi> <mi mathvariant="normal">d</mi> </msub> </mrow> </semantics></math> and <math display="inline"><semantics> <mrow> <msub> <mi mathvariant="normal">O</mi> <mi mathvariant="normal">h</mi> </msub> </mrow> </semantics></math> denote tetrahedral (multiplicity = 8) and octahedra (multiplicity = 16) sites, respectively. (<b>b</b>) Estimated values of effective cluster interactions (ECI) for two sites (top panel), three sites (middle panel) and four sites (bottom panel) clusters.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/28'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00028/article_deploy/html/images/solids-05-00028-g003-550.jpg?1724399817" title=" <strong>Figure 3</strong><br/> <p>(<b>a</b>) Calculated band structure (left panel) and optical absorption (right panel) for the layered phase of InGaMnO<sub>4</sub>, corresponding to the lowest-energy cation-ordered structure using hybrid potential. (<b>b</b>) Calculated band structure (left panel) and optical absorption (right panel) for the inverse spinel phase of InGaMnO<sub>4</sub>, corresponding to the lowest-energy cation-ordered structure using hybrid potential. The gray band in (<b>b</b>) represents the visible spectrum of light.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/28'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00028/article_deploy/html/images/solids-05-00028-g004-550.jpg?1724399819" title=" <strong>Figure 4</strong><br/> <p>Calculated formation energies (<math display="inline"><semantics> <mrow> <mo>∆</mo> <msup> <mi>E</mi> <mi mathvariant="bold-italic">f</mi> </msup> </mrow> </semantics></math>) of charged oxygen vacancy <math display="inline"><semantics> <mrow> <msubsup> <mi>V</mi> <mi>O</mi> <mrow> <mo>·</mo> <mo>·</mo> </mrow> </msubsup> </mrow> </semantics></math> as a function of oxygen partial pressure and temperature for the inverse spinel (<b>a</b>) and layered (<b>b</b>) phases of InGaMgO<sub>4</sub>. The <math display="inline"><semantics> <mrow> <msub> <mi>E</mi> <mi>f</mi> </msub> </mrow> </semantics></math> was set at the valence band maximum. (<b>c</b>) Calculated energy band gap (E<sub>g</sub>) of the inverse spinel phase of InGaMgO<sub>4-<span class="html-italic">x</span></sub> as a function of oxygen defect concentration <span class="html-italic">x</span> at the level of HSE06. (<b>d</b>) Estimated band gap values corresponding to the crystals with charged cation and oxygen defects with 0.125 concentration at the level of HSE06. The dashed line denotes the band gap value for the perfect crystal.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/28'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00028/article_deploy/html/images/solids-05-00028-g005-550.jpg?1724399823" title=" <strong>Figure 5</strong><br/> <p>Observed (red points), calculated (green line) and difference (blue line) patterns of YbFe<sub>2</sub>O<sub>4</sub>-type InGaMgO<sub>4</sub> from the result of the Rietveld analysis of the SXRD data at room temperature (λ = 0.500606 Å). The green tick marks indicate the positions of Bragg reflections of YbFe<sub>2</sub>O<sub>4</sub>-type InGaMgO<sub>4</sub>, In<sub>2</sub>O<sub>3</sub> and MgGa<sub>2</sub>O<sub>4</sub> phases from top to bottom. The reliability factors of the refinement were <span class="html-italic">R</span><sub>WP</sub> = 9.62% and <span class="html-italic">R</span><sub>I</sub> = 1.67%. The weight fractions of the impurity of In<sub>2</sub>O<sub>3</sub> and MgGa<sub>2</sub>O<sub>4</sub> phases were estimated to be 0.3 and 1.7 wt%, respectively. The crystal structure of YbFe<sub>2</sub>O<sub>4</sub>-type InGaMgO<sub>4</sub> was visualized using VESTA 3 software [<a href="#B14-solids-05-00028" class="html-bibr">14</a>].</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/28'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00028/article_deploy/html/images/solids-05-00028-g006-550.jpg?1724399832" title=" <strong>Figure 6</strong><br/> <p>TEM image, ED and NBD patterns of YbFe<sub>2</sub>O<sub>4</sub>-type InGaMgO<sub>4</sub>. a and b are the ED images of the corresponding area in the main panel. c–f are the NBD patterns of the corresponding area in the main panel.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/28'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00028/article_deploy/html/images/solids-05-00028-g007-550.jpg?1724399836" title=" <strong>Figure 7</strong><br/> <p>Observed (red points), calculated (green line) and difference (blue line) patterns of spinel InGaMgO<sub>4</sub> from the result of the Rietveld analysis of the SXRD data at room temperature (λ = 0.500606 Å). The tick marks correspond to the positions of Bragg reflections of the InGaMgO<sub>4</sub> spinel and In<sub>2</sub>O<sub>3</sub> phases from top to bottom. The reliability factors of the refinement were <span class="html-italic">R</span><sub>WP</sub> = 7.960% and <span class="html-italic">R</span><sub>I</sub> = 2.648%. The weight fraction of the impurity of In<sub>2</sub>O<sub>3</sub> was estimated to be 3.3 wt%. The crystal structure of the InGaMgO<sub>4</sub> spinel phase was visualized using VESTA 3 software [<a href="#B14-solids-05-00028" class="html-bibr">14</a>].</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/28'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00028/article_deploy/html/images/solids-05-00028-g008-550.jpg?1724399837" title=" <strong>Figure 8</strong><br/> <p>(<b>a</b>) The diffuse reflectance spectrum and (<b>b</b>) Tauc plots of spinel phase.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/28'>Full article</a></strong> "></a></div> </div> </div> <div class="generic-item article-item"> <input class="article-list-checkbox export-element" type="checkbox" name="articles_ids[]" value="1449495" data-select-all-name="article-listing"> <div class="article-content"> <div class="label right label__btn"> <span style="font-size: 12px; color: #1a1a1a;"> 18 pages, 4363 KiB   </span> <a href="/2673-6497/5/3/27/pdf?version=1722679031" class="UD_Listings_ArticlePDF" title="Article PDF" data-name="Point-Defect Segregation and Space-Charge Potentials at the Σ5(310)[001] Grain Boundary in Ceria" data-journal="solids"> <i class="material-icons custom-download"></i> </a> </div> <div class="article-icons"><span class="label openaccess" data-dropdown="drop-article-label-openaccess" aria-expanded="false">Open Access</span><span class="label feature" data-dropdown="drop-article-label-feature" aria-expanded="false">Feature Paper</span><span class="label articletype">Article</span></div> <a class="title-link" href="/2673-6497/5/3/27">Point-Defect Segregation and Space-Charge Potentials at the Σ5(310)[001] Grain Boundary in Ceria</a> <div class="authors"> by <span class="inlineblock "><strong>Adrian L. Usler</strong>, </span><span class="inlineblock "><strong>Henrik J. Heelweg</strong>, </span><span class="inlineblock "><strong>Roger A. De Souza</strong> and </span><span class="inlineblock "><strong>Annalena R. Genreith-Schriever</strong></span> </div> <div class="color-grey-dark"> <em>Solids</em> <b>2024</b>, <em>5</em>(3), 404-421; <a href="https://doi.org/10.3390/solids5030027">https://doi.org/10.3390/solids5030027</a> - 3 Aug 2024 </div> <a href="/2673-6497/5/3/27#metrics">Cited by 2</a> | Viewed by 1274 <div class="abstract-div"> <a href="#" onclick="$(this).next('.abstract-cropped').toggleClass('inline').next('.abstract-full').toggleClass('inline'); return false;"> <strong>Abstract </strong> </a> <div class="abstract-cropped inline"> The atomistic structure and point-defect thermodynamics of the model <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mo>Σ</mo><mn>5</mn><mo>(</mo><mn>310</mn><mo>)</mo><mo>[</mo><mn>001</mn><mo>]</mo></mrow></semantics></math></inline-formula> grain boundary in CeO<sub>2</sub> were explored with atomistic simulations. An interface with a double-diamond-shaped structural repeat unit was found to have the lowest energy. Segregation <a href="#" data-counterslink = "https://www.mdpi.com/2673-6497/5/3/27/more" onclick="$(this).parents('.abstract-cropped').toggleClass('inline').next('.abstract-full').toggleClass('inline'); return false;"> [...] Read more.</a> </div> <div class="abstract-full "> The atomistic structure and point-defect thermodynamics of the model <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mo>Σ</mo><mn>5</mn><mo>(</mo><mn>310</mn><mo>)</mo><mo>[</mo><mn>001</mn><mo>]</mo></mrow></semantics></math></inline-formula> grain boundary in CeO<sub>2</sub> were explored with atomistic simulations. An interface with a double-diamond-shaped structural repeat unit was found to have the lowest energy. Segregation energies were calculated for oxygen vacancies, electron polarons, gadolinium and scandium acceptor cations, and tantalum donor cations. These energies deviate strongly from their bulk values over the same length scale, thus indicating a structural grain-boundary width of approximately 1.5 nm. However, an analysis revealed no unambiguous correlation between segregation energies and local structural descriptors, such as interatomic distance or coordination number. From the segregation energies, the grain-boundary space-charge potential in Gouy–Chapman and restricted-equilibrium regimes was calculated as a function of temperature for dilute solutions of (i) oxygen vacancies and acceptor cations and (ii) electron polarons and donor cations. For the latter, the space-charge potential is predicted to change from negative to positive in the restricted-equilibrium regime. For the former, the calculation of the space-charge potential from atomistic segregation energies is shown to require the inclusion of the segregation energies for acceptor cations. Nevertheless, the space-charge potential in the restricted-equilibrium regime can be described well with an empirical model employing a single effective oxygen-vacancy segregation energy. <a href="/2673-6497/5/3/27">Full article</a> </div> </div> <div class="belongsTo" style="margin-bottom: 10px;"> (This article belongs to the Special Issue <a href=" /journal/solids/special_issues/38TMG5NZZ4 ">A Themed Issue in Honour of Professor Alexandra Navrotsky on the Occasion of Her 80th Birthday</a>)<br/> </div> <a href="#" class="abstract-figures-show" data-counterslink = "https://www.mdpi.com/2673-6497/5/3/27/show" ><span >►</span><span style=" display: none;">▼</span> Show Figures </a><div class="abstract-image-preview "><div class="arrow left-arrow" id="prev1449495"><i class="fa fa-caret-left"></i></div><div class="arrow right-arrow" id="next1449495"><i class="fa fa-caret-right"></i></div><div class="absgraph cycle-slideshow manual" data-cycle-fx="scrollHorz" data-cycle-timeout="0" data-cycle-next="#next1449495" data-cycle-prev="#prev1449495" data-cycle-progressive="#images1449495" data-cycle-slides=">div" data-cycle-log="false"><div class='openpopupgallery cycle-slide' data-imgindex='0' data-target='article-1449495-popup'><span class="helper"></span><img src="data:image/gif;base64,R0lGODlhAQABAAD/ACwAAAAAAQABAAACADs=" data-src="https://pub.mdpi-res.com/solids/solids-05-00027/article_deploy/html/images/solids-05-00027-g001-550.jpg?1722679151" alt="" style="border: 0;"><p>Figure 1</p></div><script id="images1449495" type="text/cycle" data-cycle-split="---"><div class='openpopupgallery' data-imgindex='1' data-target='article-1449495-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00027/article_deploy/html/images/solids-05-00027-g002-550.jpg?1722679154'><p>Figure 2</p></div> --- <div class='openpopupgallery' data-imgindex='2' data-target='article-1449495-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00027/article_deploy/html/images/solids-05-00027-g003-550.jpg?1722679155'><p>Figure 3</p></div> --- <div class='openpopupgallery' data-imgindex='3' data-target='article-1449495-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00027/article_deploy/html/images/solids-05-00027-g004-550.jpg?1722679158'><p>Figure 4</p></div> --- <div class='openpopupgallery' data-imgindex='4' data-target='article-1449495-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00027/article_deploy/html/images/solids-05-00027-g005-550.jpg?1722679160'><p>Figure 5</p></div> --- <div class='openpopupgallery' data-imgindex='5' data-target='article-1449495-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00027/article_deploy/html/images/solids-05-00027-g006-550.jpg?1722679162'><p>Figure 6</p></div> --- <div class='openpopupgallery' data-imgindex='6' data-target='article-1449495-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00027/article_deploy/html/images/solids-05-00027-g007-550.jpg?1722679163'><p>Figure 7</p></div> --- <div class='openpopupgallery' data-imgindex='7' data-target='article-1449495-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00027/article_deploy/html/images/solids-05-00027-g008-550.jpg?1722679165'><p>Figure 8</p></div></script></div></div><div id="article-1449495-popup" class="popupgallery" style="display: inline; line-height: 200%"><a href="https://pub.mdpi-res.com/solids/solids-05-00027/article_deploy/html/images/solids-05-00027-g001-550.jpg?1722679151" title=" <strong>Figure 1</strong><br/> <p>Simulation supercell with two anti-parallel <math display="inline"><semantics> <mrow> <mo>Σ</mo> <mn>5</mn> <mo>(</mo> <mn>310</mn> <mo>)</mo> <mo>[</mo> <mn>001</mn> <mo>]</mo> </mrow> </semantics></math> grain boundaries, one at the centre of the cell and one half at each edge, viewed along the [001] axis (corresponding to the <span class="html-italic">z</span> direction of the simulation cell), visualised with the <span class="html-small-caps">Molara</span> package [<a href="#B77-solids-05-00027" class="html-bibr">77</a>]. The light-yellow spheres denote cerium ions, and the red spheres, oxide ions. The closeups show the characteristic structural motif, which has a double-diamond shape, as indicated by the blue and green sketched diamonds; the ions occupy alternating positions both along <span class="html-italic">x</span> and <span class="html-italic">y</span> directions. In the closeup on the right, the alternating cerium positions are highlighted in light green and dark green; and the alternating oxygen positions are highlighted in light red and dark red.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/27'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00027/article_deploy/html/images/solids-05-00027-g002-550.jpg?1722679154" title=" <strong>Figure 2</strong><br/> <p>Microscopic properties across the simulation cell as a function of the distance from the left grain boundary. (<b>a</b>) Segregation energies of different point-defect species; (<b>b</b>) nearest-neighbour distances <math display="inline"><semantics> <msub> <mi>d</mi> <mi>min</mi> </msub> </semantics></math>, calculated from the structure of a cell devoid of point defects; (<b>c</b>) modified effective coordination numbers (<math display="inline"><semantics> <msub> <mi>ECoN</mi> <mi>mod</mi> </msub> </semantics></math>), calculated with Equation (<a href="#FD3-solids-05-00027" class="html-disp-formula">3</a>) from the simulation cell without point defects. The regions within <math display="inline"><semantics> <mrow> <mn>7.5</mn> <mo> </mo> <mo>Å</mo> </mrow> </semantics></math> distance from the grain-boundary planes are identified as the grain-boundary core regions.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/27'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00027/article_deploy/html/images/solids-05-00027-g003-550.jpg?1722679155" title=" <strong>Figure 3</strong><br/> <p>Segregation energies <math display="inline"><semantics> <mrow> <msub> <mo>Δ</mo> <mi>seg</mi> </msub> <msub> <mi>u</mi> <mi>def</mi> </msub> </mrow> </semantics></math> for three substitutional cation defects with a single negative relative charge plotted against the cations’ ionic radii as tabulated (Shannon [<a href="#B87-solids-05-00027" class="html-bibr">87</a>]) for six-fold coordination. The colour code indicates the nearest-neighbour distance <math display="inline"><semantics> <msubsup> <mi>d</mi> <mi>min</mi> <mrow> <mi>Ce</mi> <mo>−</mo> <mi mathvariant="normal">O</mi> </mrow> </msubsup> </semantics></math> at the respective site.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/27'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00027/article_deploy/html/images/solids-05-00027-g004-550.jpg?1722679158" title=" <strong>Figure 4</strong><br/> <p>Segregation energies <math display="inline"><semantics> <mrow> <msub> <mo>Δ</mo> <mi>seg</mi> </msub> <msub> <mi>u</mi> <mi>def</mi> </msub> </mrow> </semantics></math> as a function of the nearest-neighbour distance of the counter ions, i.e., <math display="inline"><semantics> <mrow> <msubsup> <mi>d</mi> <mi>min</mi> <mrow> <mi mathvariant="normal">O</mi> <mo>−</mo> <mi>Ce</mi> </mrow> </msubsup> </mrow> </semantics></math> in the case of <math display="inline"><semantics> <msubsup> <mi mathvariant="normal">v</mi> <mi mathvariant="normal">O</mi> <mrow> <mo>•</mo> <mo>•</mo> </mrow> </msubsup> </semantics></math>, and <math display="inline"><semantics> <mrow> <msubsup> <mi>d</mi> <mi>min</mi> <mrow> <mi>Ce</mi> <mo>−</mo> <mi mathvariant="normal">O</mi> </mrow> </msubsup> </mrow> </semantics></math> in the case of the cation defects.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/27'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00027/article_deploy/html/images/solids-05-00027-g005-550.jpg?1722679160" title=" <strong>Figure 5</strong><br/> <p>Space-charge potential <math display="inline"><semantics> <msub> <mo>Φ</mo> <mn>0</mn> </msub> </semantics></math> at the <math display="inline"><semantics> <mrow> <mo>Σ</mo> <mn>5</mn> <mo>(</mo> <mn>310</mn> <mo>)</mo> <mo>[</mo> <mn>001</mn> <mo>]</mo> </mrow> </semantics></math> grain boundary calculated as a function of temperature for Gd-doped and for Sc-doped CeO<sub>2</sub> by means of continuum modelling. At high temperatures, Gouy–Chapman behaviour is assumed; below a critical temperature, indicated with a circle, the restricted equilibrium case is assumed.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/27'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00027/article_deploy/html/images/solids-05-00027-g006-550.jpg?1722679162" title=" <strong>Figure 6</strong><br/> <p>Occupancy of oxygen and cerium grain-boundary core sites with <math display="inline"><semantics> <msubsup> <mi mathvariant="normal">v</mi> <mi mathvariant="normal">O</mi> <mrow> <mo>•</mo> <mo>•</mo> </mrow> </msubsup> </semantics></math> and <math display="inline"><semantics> <msubsup> <mi>Acc</mi> <mrow> <mi>Ce</mi> </mrow> <mo>′</mo> </msubsup> </semantics></math>, respectively, calculated from the continuum simulation results according to Equations (<a href="#FD5-solids-05-00027" class="html-disp-formula">5</a>) and (6). The solid lines indicate the functional dependence of the <math display="inline"><semantics> <msubsup> <mi mathvariant="normal">v</mi> <mi mathvariant="normal">O</mi> <mrow> <mo>•</mo> <mo>•</mo> </mrow> </msubsup> </semantics></math> and <math display="inline"><semantics> <msubsup> <mi>Acc</mi> <mrow> <mi>Ce</mi> </mrow> <mo>′</mo> </msubsup> </semantics></math> occupancies as a continuous function of the segregation energy <math display="inline"><semantics> <mrow> <msub> <mo>Δ</mo> <mi>seg</mi> </msub> <msub> <mi>g</mi> <mi>def</mi> </msub> </mrow> </semantics></math>, given the bulk site fractions and the value of <math display="inline"><semantics> <msub> <mo>Φ</mo> <mn>0</mn> </msub> </semantics></math> taken from the simulation. The partial contributions of <math display="inline"><semantics> <msubsup> <mi mathvariant="normal">v</mi> <mi mathvariant="normal">O</mi> <mrow> <mo>•</mo> <mo>•</mo> </mrow> </msubsup> </semantics></math> and <math display="inline"><semantics> <msubsup> <mi>Acc</mi> <mrow> <mi>Ce</mi> </mrow> <mo>′</mo> </msubsup> </semantics></math> to the overall grain-boundary core charge are given.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/27'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00027/article_deploy/html/images/solids-05-00027-g007-550.jpg?1722679163" title=" <strong>Figure 7</strong><br/> <p>Continuum simulation results (solid line) with all <math display="inline"><semantics> <mrow> <msub> <mo>Δ</mo> <mi>seg</mi> </msub> <msub> <mi>g</mi> <mi mathvariant="normal">v</mi> </msub> </mrow> </semantics></math> and <math display="inline"><semantics> <mrow> <msub> <mo>Δ</mo> <mi>seg</mi> </msub> <msub> <mi>g</mi> <mi mathvariant="normal">a</mi> </msub> </mrow> </semantics></math> values included, fitted with a model that involves only one <math display="inline"><semantics> <mrow> <msub> <mo>Δ</mo> <mi>seg</mi> </msub> <msubsup> <mi>g</mi> <mi mathvariant="normal">v</mi> <mi>eff</mi> </msubsup> </mrow> </semantics></math> and a corresponding <math display="inline"><semantics> <msubsup> <mo>Γ</mo> <mi mathvariant="normal">O</mi> <mi>eff</mi> </msubsup> </semantics></math> as fit parameters. At high temperatures, Gouy–Chapman behaviour is assumed; below a critical temperature, indicated with a circle, the restricted equilibrium case is assumed. The simplified model (dash-dotted line) was fitted to the data in the range <math display="inline"><semantics> <mrow> <mo>[</mo> <mn>500</mn> <mspace width="0.166667em"/> <mi mathvariant="normal">K</mi> <mo>,</mo> <mn>1000</mn> <mspace width="0.166667em"/> <mi mathvariant="normal">K</mi> <mo>]</mo> </mrow> </semantics></math> (as indicated by the brackets) in order to roughly reflect the temperature range in which space-charge potentials are typically obtained from electrical measurement data.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/27'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00027/article_deploy/html/images/solids-05-00027-g008-550.jpg?1722679165" title=" <strong>Figure 8</strong><br/> <p>Space-charge potential <math display="inline"><semantics> <msub> <mo>Φ</mo> <mn>0</mn> </msub> </semantics></math> (<b>left</b>) and grain-boundary core site occupancies (<b>right</b>) at the <math display="inline"><semantics> <mrow> <mo>Σ</mo> <mn>5</mn> <mo>(</mo> <mn>310</mn> <mo>)</mo> <mo>[</mo> <mn>001</mn> <mo>]</mo> </mrow> </semantics></math> grain boundary calculated as a function of temperature for Ta-doped CeO<sub>2</sub> by means of continuum modelling. At high temperatures, Gouy–Chapman behaviour is assumed; below a critical temperature, indicated with a circle, the restricted equilibrium case is assumed.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/27'>Full article</a></strong> "></a></div> </div> </div> <div class="generic-item article-item"> <input class="article-list-checkbox export-element" type="checkbox" name="articles_ids[]" value="1448533" data-select-all-name="article-listing"> <div class="article-content"> <div class="label right label__btn"> <span style="font-size: 12px; color: #1a1a1a;"> 10 pages, 2000 KiB   </span> <a href="/2673-6497/5/3/26/pdf?version=1722586073" class="UD_Listings_ArticlePDF" title="Article PDF" data-name="Synthesis and Crystal Structure of Ilmenite-Type Silicate with Pyrope Composition" data-journal="solids"> <i class="material-icons custom-download"></i> </a> </div> <div class="article-icons"><span class="label openaccess" data-dropdown="drop-article-label-openaccess" aria-expanded="false">Open Access</span><span class="label articletype">Article</span></div> <a class="title-link" href="/2673-6497/5/3/26">Synthesis and Crystal Structure of Ilmenite-Type Silicate with Pyrope Composition</a> <div class="authors"> by <span class="inlineblock "><strong>Takayuki Ishii</strong>, </span><span class="inlineblock "><strong>Ryosuke Sinmyo</strong> and </span><span class="inlineblock "><strong>Tomoo Katsura</strong></span> </div> <div class="color-grey-dark"> <em>Solids</em> <b>2024</b>, <em>5</em>(3), 394-403; <a href="https://doi.org/10.3390/solids5030026">https://doi.org/10.3390/solids5030026</a> - 2 Aug 2024 </div> Viewed by 1212 <div class="abstract-div"> <a href="#" onclick="$(this).next('.abstract-cropped').toggleClass('inline').next('.abstract-full').toggleClass('inline'); return false;"> <strong>Abstract </strong> </a> <div class="abstract-cropped inline"> Akimotoite, ilmenite-type MgSiO<sub>3</sub> high-pressure polymorph can be stable in the lower-mantle transition zone along average mantle and subducting slab geotherms. Significant amounts of Al<sub>2</sub>O<sub>3</sub> can be incorporated into the structure, having the pyrope (Mg<sub>3</sub>Al<sub>2</sub>Si<sub>3</sub> <a href="#" data-counterslink = "https://www.mdpi.com/2673-6497/5/3/26/more" onclick="$(this).parents('.abstract-cropped').toggleClass('inline').next('.abstract-full').toggleClass('inline'); return false;"> [...] Read more.</a> </div> <div class="abstract-full "> Akimotoite, ilmenite-type MgSiO<sub>3</sub> high-pressure polymorph can be stable in the lower-mantle transition zone along average mantle and subducting slab geotherms. Significant amounts of Al<sub>2</sub>O<sub>3</sub> can be incorporated into the structure, having the pyrope (Mg<sub>3</sub>Al<sub>2</sub>Si<sub>3</sub>O<sub>12</sub>) composition. Previous studies have investigated the effect of Al<sub>2</sub>O<sub>3</sub> on its crystal structure at nearly endmember compositions. In this study, we synthesized high-quality ilmenite-type Mg<sub>3</sub>Al<sub>2</sub>Si<sub>3</sub>O<sub>12</sub> phase at 27 GPa and 1073 K by means of a Kawai-type multi-anvil press and refined the crystal structure at ambient conditions using a synchrotron X-ray diffraction data via the Rietveld method to examine the effect of Al<sub>2</sub>O<sub>3</sub>. The unit-cell lattice parameters were determined to be <i>a</i> = 4.7553(7) Å, <i>c</i> = 13.310(2) Å, and <i>V</i> = 260.66(6) Å<sup>3</sup>, with <i>Z</i> = 6 (hexagonal, <i>R</i><inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mover accent="true"><mn>3</mn><mo>¯</mo></mover></semantics></math></inline-formula>). The volume of the present phase was placed on the akimotoite-corundum endmember join. However, the refined structure showed a strong nonlinear behavior of the <i>a</i>- and <i>c</i>-axes, which can be explained by Al incorporation into the MgO<sub>6</sub> and SiO<sub>6</sub> octahedral sites, which are distinctly different each other. Ilmenite-type Mg<sub>3</sub>Al<sub>2</sub>Si<sub>3</sub>O<sub>12</sub> phase may be found in shocked meteorites and can be a good indicator for shock conditions at relatively low temperatures of 1027–1127 K. <a href="/2673-6497/5/3/26">Full article</a> </div> </div> <div class="belongsTo" style="margin-bottom: 10px;"> (This article belongs to the Special Issue <a href=" /journal/solids/special_issues/38TMG5NZZ4 ">A Themed Issue in Honour of Professor Alexandra Navrotsky on the Occasion of Her 80th Birthday</a>)<br/> </div> <a href="#" class="abstract-figures-show" data-counterslink = "https://www.mdpi.com/2673-6497/5/3/26/show" ><span >►</span><span style=" display: none;">▼</span> Show Figures </a><div class="abstract-image-preview "><div class="arrow left-arrow" id="prev1448533"><i class="fa fa-caret-left"></i></div><div class="arrow right-arrow" id="next1448533"><i class="fa fa-caret-right"></i></div><div class="absgraph cycle-slideshow manual" data-cycle-fx="scrollHorz" data-cycle-timeout="0" data-cycle-next="#next1448533" data-cycle-prev="#prev1448533" data-cycle-progressive="#images1448533" data-cycle-slides=">div" data-cycle-log="false"><div class='openpopupgallery cycle-slide' data-imgindex='0' data-target='article-1448533-popup'><span class="helper"></span><img src="data:image/gif;base64,R0lGODlhAQABAAD/ACwAAAAAAQABAAACADs=" data-src="https://pub.mdpi-res.com/solids/solids-05-00026/article_deploy/html/images/solids-05-00026-g001-550.jpg?1722586154" alt="" style="border: 0;"><p>Figure 1</p></div><script id="images1448533" type="text/cycle" data-cycle-split="---"><div class='openpopupgallery' data-imgindex='1' data-target='article-1448533-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00026/article_deploy/html/images/solids-05-00026-g002-550.jpg?1722586156'><p>Figure 2</p></div> --- <div class='openpopupgallery' data-imgindex='2' data-target='article-1448533-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00026/article_deploy/html/images/solids-05-00026-g003-550.jpg?1722586157'><p>Figure 3</p></div> --- <div class='openpopupgallery' data-imgindex='3' data-target='article-1448533-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00026/article_deploy/html/images/solids-05-00026-g004-550.jpg?1722586158'><p>Figure 4</p></div> --- <div class='openpopupgallery' data-imgindex='4' data-target='article-1448533-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00026/article_deploy/html/images/solids-05-00026-g005-550.jpg?1722586161'><p>Figure 5</p></div></script></div></div><div id="article-1448533-popup" class="popupgallery" style="display: inline; line-height: 200%"><a href="https://pub.mdpi-res.com/solids/solids-05-00026/article_deploy/html/images/solids-05-00026-g001-550.jpg?1722586154" title=" <strong>Figure 1</strong><br/> <p>The result of the Rietveld refinement of ilmenite-type Mg<sub>3</sub>Al<sub>2</sub>Si<sub>3</sub>O<sub>12</sub>. The synchrotron X-ray diffraction pattern at atmospheric pressure and room temperature was used for structure refinement. The observed data and the calculated profiles are shown by dots (brown) and solid (green) lines, respectively. The intensity difference between the observed (brown) and calculated (green) patterns is shown at the bottom (blue). The Bragg peak positions for ilmenite-type Mg<sub>3</sub>Al<sub>2</sub>Si<sub>3</sub>O<sub>12</sub> and rutile-type SiO<sub>2</sub> (stishovite) are indicated by upper (red) and lower (purple) ticks, respectively.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/26'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00026/article_deploy/html/images/solids-05-00026-g002-550.jpg?1722586156" title=" <strong>Figure 2</strong><br/> <p>Crystal structure of refined ilmenite-type Mg<sub>3</sub>Al<sub>2</sub>Si<sub>3</sub>O<sub>12</sub>. The solid line in the structure shows the unit cell. The occupancies of Mg, Al, and Si in the M1 and M2 sites are represented by the sub-divided areas in each circle. The crystal structure was drawn using VESTA software (version 3) [<a href="#B47-solids-05-00026" class="html-bibr">47</a>].</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/26'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00026/article_deploy/html/images/solids-05-00026-g003-550.jpg?1722586157" title=" <strong>Figure 3</strong><br/> <p>Lattice parameter changes in the MgSiO<sub>3</sub> akimotoite-Al<sub>2</sub>O<sub>3</sub> corundum system. The dash lines show the endmember join between Aki and Crn [<a href="#B6-solids-05-00026" class="html-bibr">6</a>,<a href="#B15-solids-05-00026" class="html-bibr">15</a>,<a href="#B17-solids-05-00026" class="html-bibr">17</a>,<a href="#B18-solids-05-00026" class="html-bibr">18</a>].</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/26'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00026/article_deploy/html/images/solids-05-00026-g004-550.jpg?1722586158" title=" <strong>Figure 4</strong><br/> <p>Structural change in the MgSiO<sub>3</sub> akimotoite-Al<sub>2</sub>O<sub>3</sub> corundum system. (<b>a</b>) Octahedral volume. (<b>b</b>) Face-shared O-O distance in the (110) plane. (<b>c</b>) Average height of two face-shared octahedra along the <span class="html-italic">c</span> axis [<a href="#B15-solids-05-00026" class="html-bibr">15</a>]. The dashed lines show the endmember join between Aki and Crn. The octahedra in (<b>b</b>,<b>c</b>) were drawn using VESTA software (version 3) [<a href="#B47-solids-05-00026" class="html-bibr">47</a>].</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/26'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00026/article_deploy/html/images/solids-05-00026-g005-550.jpg?1722586161" title=" <strong>Figure 5</strong><br/> <p>Crystal structures of polymorphs in the Mg<sub>3</sub>Al<sub>2</sub>Si<sub>3</sub>O<sub>12</sub> system. Atomic distributions of Prp, Prp-Aki, Prp-LN, Prp-Bdm, and Prp-pBdm were taken from [<a href="#B52-solids-05-00026" class="html-bibr">52</a>], this study, [<a href="#B13-solids-05-00026" class="html-bibr">13</a>,<a href="#B49-solids-05-00026" class="html-bibr">49</a>], and [<a href="#B53-solids-05-00026" class="html-bibr">53</a>], respectively. The numbers in the bottom of the figure express coordination numbers of cations in each site. The crystal structures were drawn using VESTA software (version 3) [<a href="#B47-solids-05-00026" class="html-bibr">47</a>].</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/26'>Full article</a></strong> "></a></div> </div> </div> <div class="generic-item article-item"> <input class="article-list-checkbox export-element" type="checkbox" name="articles_ids[]" value="1436207" data-select-all-name="article-listing"> <div class="article-content"> <div class="label right label__btn"> <span style="font-size: 12px; color: #1a1a1a;"> 19 pages, 11239 KiB   </span> <a href="/2673-6497/5/3/25/pdf?version=1721130082" class="UD_Listings_ArticlePDF" title="Article PDF" data-name="Assessing Hydrogen Embrittlement in Pipeline Steels for Natural Gas-Hydrogen Blends: Implications for Existing Infrastructure" data-journal="solids"> <i class="material-icons custom-download"></i> </a> </div> <div class="article-icons"><span class="label openaccess" data-dropdown="drop-article-label-openaccess" aria-expanded="false">Open Access</span><span class="label articletype">Article</span></div> <a class="title-link" href="/2673-6497/5/3/25">Assessing Hydrogen Embrittlement in Pipeline Steels for Natural Gas-Hydrogen Blends: Implications for Existing Infrastructure</a> <div class="authors"> by <span class="inlineblock "><strong>Hesamedin Ghadiani</strong>, </span><span class="inlineblock "><strong>Zoheir Farhat</strong>, </span><span class="inlineblock "><strong>Tahrim Alam</strong> and </span><span class="inlineblock "><strong>Md. Aminul Islam</strong></span> </div> <div class="color-grey-dark"> <em>Solids</em> <b>2024</b>, <em>5</em>(3), 375-393; <a href="https://doi.org/10.3390/solids5030025">https://doi.org/10.3390/solids5030025</a> - 16 Jul 2024 </div> <a href="/2673-6497/5/3/25#metrics">Cited by 2</a> | Viewed by 2250 <div class="abstract-div"> <a href="#" onclick="$(this).next('.abstract-cropped').toggleClass('inline').next('.abstract-full').toggleClass('inline'); return false;"> <strong>Abstract </strong> </a> <div class="abstract-cropped inline"> Governments worldwide are actively committed to achieving their carbon emission reduction targets, and one avenue under exploration is harnessing the potential of hydrogen. Blending hydrogen with natural gas is emerging as a promising strategy to reduce carbon emissions, as it burns cleanly without <a href="#" data-counterslink = "https://www.mdpi.com/2673-6497/5/3/25/more" onclick="$(this).parents('.abstract-cropped').toggleClass('inline').next('.abstract-full').toggleClass('inline'); return false;"> [...] Read more.</a> </div> <div class="abstract-full "> Governments worldwide are actively committed to achieving their carbon emission reduction targets, and one avenue under exploration is harnessing the potential of hydrogen. Blending hydrogen with natural gas is emerging as a promising strategy to reduce carbon emissions, as it burns cleanly without emitting carbon dioxide. This blending could significantly contribute to emissions reduction in both residential and commercial settings. However, a critical challenge associated with this approach is the potential for Hydrogen Embrittlement (HE), a phenomenon wherein the mechanical properties of pipe steels degrade due to the infiltration of hydrogen atoms into the metal lattice structure. This can result in sudden and sever failures when the steel is subjected to mechanical stress. To effectively implement hydrogen-natural gas blending, it is imperative to gain a comprehensive understanding of how hydrogen affects the integrity of pipe steel. This necessitates the development of robust experimental methodologies capable of monitoring the presence and impact of hydrogen within the microstructures of steel. Key techniques employed for this assessment include microscopic observation, hydrogen permeation tests, and tensile and fatigue testing. In this study, samples from two distinct types of pipeline steels used in the natural gas distribution network underwent rigorous examination. The findings from this research indicate that charged samples exhibit a discernible decline in fatigue and tensile properties. This deterioration is attributed to embrittlement and reduced ductility stemming from the infiltration of hydrogen into the steel matrix. The extent of degradation in fatigue properties is correlated not only to the hydrogen content but also to the hydrogen permeability and diffusion rate influenced by steel’s microstructural features, with higher charging current densities indicating a more significant presence of hydrogen in the natural gas pipeline blend. <a href="/2673-6497/5/3/25">Full article</a> </div> </div> <a href="#" class="abstract-figures-show" data-counterslink = "https://www.mdpi.com/2673-6497/5/3/25/show" ><span >►</span><span style=" display: none;">▼</span> Show Figures </a><div class="abstract-image-preview "><div class="arrow left-arrow" id="prev1436207"><i class="fa fa-caret-left"></i></div><div class="arrow right-arrow" id="next1436207"><i class="fa fa-caret-right"></i></div><div class="absgraph cycle-slideshow manual" data-cycle-fx="scrollHorz" data-cycle-timeout="0" data-cycle-next="#next1436207" data-cycle-prev="#prev1436207" data-cycle-progressive="#images1436207" data-cycle-slides=">div" data-cycle-log="false"><div class='openpopupgallery cycle-slide' data-imgindex='0' data-target='article-1436207-popup'><span class="helper"></span><img src="data:image/gif;base64,R0lGODlhAQABAAD/ACwAAAAAAQABAAACADs=" data-src="https://pub.mdpi-res.com/solids/solids-05-00025/article_deploy/html/images/solids-05-00025-g001-550.jpg?1721130158" alt="" style="border: 0;"><p>Figure 1</p></div><script id="images1436207" type="text/cycle" data-cycle-split="---"><div class='openpopupgallery' data-imgindex='1' data-target='article-1436207-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00025/article_deploy/html/images/solids-05-00025-g002-550.jpg?1721130159'><p>Figure 2</p></div> --- <div class='openpopupgallery' data-imgindex='2' data-target='article-1436207-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00025/article_deploy/html/images/solids-05-00025-g003-550.jpg?1721130161'><p>Figure 3</p></div> --- <div class='openpopupgallery' data-imgindex='3' data-target='article-1436207-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00025/article_deploy/html/images/solids-05-00025-g004-550.jpg?1721130163'><p>Figure 4</p></div> --- <div class='openpopupgallery' data-imgindex='4' data-target='article-1436207-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00025/article_deploy/html/images/solids-05-00025-g005-550.jpg?1721130163'><p>Figure 5</p></div> --- <div class='openpopupgallery' data-imgindex='5' data-target='article-1436207-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00025/article_deploy/html/images/solids-05-00025-g006-550.jpg?1721130165'><p>Figure 6</p></div> --- <div class='openpopupgallery' data-imgindex='6' data-target='article-1436207-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00025/article_deploy/html/images/solids-05-00025-g007-550.jpg?1721130168'><p>Figure 7</p></div> --- <div class='openpopupgallery' data-imgindex='7' data-target='article-1436207-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00025/article_deploy/html/images/solids-05-00025-g008-550.jpg?1721130173'><p>Figure 8</p></div> --- <div class='openpopupgallery' data-imgindex='8' data-target='article-1436207-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00025/article_deploy/html/images/solids-05-00025-g009-550.jpg?1721130176'><p>Figure 9</p></div> --- <div class='openpopupgallery' data-imgindex='9' data-target='article-1436207-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00025/article_deploy/html/images/solids-05-00025-g010-550.jpg?1721130177'><p>Figure 10</p></div> --- <div class='openpopupgallery' data-imgindex='10' data-target='article-1436207-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00025/article_deploy/html/images/solids-05-00025-g011-550.jpg?1721130178'><p>Figure 11</p></div> --- <div class='openpopupgallery' data-imgindex='11' data-target='article-1436207-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00025/article_deploy/html/images/solids-05-00025-g012-550.jpg?1721130182'><p>Figure 12</p></div> --- <div class='openpopupgallery' data-imgindex='12' data-target='article-1436207-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00025/article_deploy/html/images/solids-05-00025-g013-550.jpg?1721130186'><p>Figure 13</p></div> --- <div class='openpopupgallery' data-imgindex='13' data-target='article-1436207-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00025/article_deploy/html/images/solids-05-00025-g014-550.jpg?1721130190'><p>Figure 14</p></div></script></div></div><div id="article-1436207-popup" class="popupgallery" style="display: inline; line-height: 200%"><a href="https://pub.mdpi-res.com/solids/solids-05-00025/article_deploy/html/images/solids-05-00025-g001-550.jpg?1721130158" title=" <strong>Figure 1</strong><br/> <p>Microstructure of (<b>a</b>) AO-C1 steel; (<b>b</b>) N-C1 steel. Etchant: nital (5%).</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/25'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00025/article_deploy/html/images/solids-05-00025-g002-550.jpg?1721130159" title=" <strong>Figure 2</strong><br/> <p>Specimen orientation.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/25'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00025/article_deploy/html/images/solids-05-00025-g003-550.jpg?1721130161" title=" <strong>Figure 3</strong><br/> <p>Specimen geometries of (<b>a</b>) Tensile specimen; (<b>b</b>) Fatigue specimen; All dimensions are in mm.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/25'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00025/article_deploy/html/images/solids-05-00025-g004-550.jpg?1721130163" title=" <strong>Figure 4</strong><br/> <p>Experimental setup for electrochemical hydrogen charging.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/25'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00025/article_deploy/html/images/solids-05-00025-g005-550.jpg?1721130163" title=" <strong>Figure 5</strong><br/> <p>CSRT results for Uncharged and charged with varying hydrogen contents for (<b>a</b>) AO-C1 steel; (<b>b</b>) N-C1 steel.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/25'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00025/article_deploy/html/images/solids-05-00025-g006-550.jpg?1721130165" title=" <strong>Figure 6</strong><br/> <p>Effect of hydrogen content on tensile properies of specimens: (<b>a</b>,<b>b</b>) AO-C1 steel; (<b>c</b>,<b>d</b>) N-C1 steel.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/25'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00025/article_deploy/html/images/solids-05-00025-g007-550.jpg?1721130168" title=" <strong>Figure 7</strong><br/> <p>SEM fracture surfaces of N-C1 tensile samples; (<b>a</b>) CH = 0 (Uncharged); (<b>b</b>) Side view of “a”; (<b>c</b>) Magnification of green area in “a”; (<b>d</b>) CH = 1.2 wppm; (<b>e</b>) Side view of “d”; (<b>f</b>) Magnification of green area in “d”.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/25'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00025/article_deploy/html/images/solids-05-00025-g008-550.jpg?1721130173" title=" <strong>Figure 8</strong><br/> <p>SEM fracture surfaces of N-C1 tensile samples; (<b>a</b>) Magnification of red area marked by “a” in <a href="#solids-05-00025-f007" class="html-fig">Figure 7</a>a; (<b>b</b>) Magnification of red area marked by “b” in <a href="#solids-05-00025-f007" class="html-fig">Figure 7</a>d; (<b>c</b>) Magnification of red area marked by “c” in <a href="#solids-05-00025-f007" class="html-fig">Figure 7</a>d; (<b>d</b>) Magnification of red area marked by “d” in <a href="#solids-05-00025-f007" class="html-fig">Figure 7</a>d.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/25'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00025/article_deploy/html/images/solids-05-00025-g009-550.jpg?1721130176" title=" <strong>Figure 9</strong><br/> <p>SEM fracture surfaces of AO-C1 tensile samples; (<b>a</b>) CH = 0 (Uncharged); (<b>b</b>) Magnification of red area marked by “b”; (<b>c</b>) CH = 1.2 wppm; (<b>d</b>) Magnification of red area marked by “d”; (<b>e</b>) Magnification of red area marked by “e”.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/25'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00025/article_deploy/html/images/solids-05-00025-g010-550.jpg?1721130177" title=" <strong>Figure 10</strong><br/> <p>Effect of hydrogen content on fatigue life of AO-C1 specimens tested at 80% YS.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/25'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00025/article_deploy/html/images/solids-05-00025-g011-550.jpg?1721130178" title=" <strong>Figure 11</strong><br/> <p>Effect of hydrogen content on fatigue life of N-C1 specimens tested at; (<b>a</b>) 50% YS; (<b>b</b>) 80% YS.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/25'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00025/article_deploy/html/images/solids-05-00025-g012-550.jpg?1721130182" title=" <strong>Figure 12</strong><br/> <p>Observed porosities in N-C1 microstructure; (<b>a</b>) As polished (not etched) specimen to avoid impact from etchant; (<b>b</b>) Magnification of the yellow square in (<b>a</b>); (<b>c</b>) 3d profile of the pores in (<b>b</b>).</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/25'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00025/article_deploy/html/images/solids-05-00025-g013-550.jpg?1721130186" title=" <strong>Figure 13</strong><br/> <p>SEM fracture surfaces of N-C1 fatigue samples tested at 50% of YS; (<b>a</b>) CH = 0 (Uncharged); (<b>b</b>) Magnification of green area in (<b>a</b>); (<b>c</b>) CH = 0.8 wppm; (<b>d</b>) Magnification of green area in (<b>c</b>); (<b>e</b>) Magnification of green area in (<b>d</b>); (<b>f</b>) CH = 2.0 wppm; (<b>g</b>) Magnification of green area in (<b>f</b>); (<b>h</b>) Magnification of green area in (<b>g</b>).</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/25'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00025/article_deploy/html/images/solids-05-00025-g014-550.jpg?1721130190" title=" <strong>Figure 14</strong><br/> <p>SEM fracture surfaces of AO-C1 fatigue samples (base metal) tested at 80% of YS; (<b>a</b>) CH = 0 (Uncharged); (<b>b</b>) Magnification of green area in (<b>a</b>); (<b>c</b>) CH = 1.0 wppm; (<b>d</b>) Magnification of green area in (<b>c</b>); (<b>e</b>) Magnification of green area in (<b>d</b>).</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/25'>Full article</a></strong> "></a></div> </div> </div> <div class="generic-item article-item"> <input class="article-list-checkbox export-element" type="checkbox" name="articles_ids[]" value="1426858" data-select-all-name="article-listing"> <div class="article-content"> <div class="label right label__btn"> <a data-dropdown="drop-supplementary-1426858" aria-controls="drop-supplementary-1426858" aria-expanded="false" title="Supplementary Material"> <i class="material-icons">attachment</i> </a> <div id="drop-supplementary-1426858" class="f-dropdown label__btn__dropdown label__btn__dropdown--wide" data-dropdown-content aria-hidden="true" tabindex="-1"> Supplementary material: <br/> <a href="/2673-6497/5/3/24/s1?version=1719827287"> Supplementary File 1 (ZIP, 1430 KiB) </a><br/> </div> </div> <div class="label right label__btn"> <span style="font-size: 12px; color: #1a1a1a;"> 20 pages, 7850 KiB   </span> <a href="/2673-6497/5/3/24/pdf?version=1722592362" class="UD_Listings_ArticlePDF" title="Article PDF" data-name="Study of the Structure of Zn and Na Borophosphate Glasses Using X-ray and Neutron Scattering Techniques" data-journal="solids"> <i class="material-icons custom-download"></i> </a> </div> <div class="article-icons"><span class="label openaccess" data-dropdown="drop-article-label-openaccess" aria-expanded="false">Open Access</span><span class="label feature" data-dropdown="drop-article-label-feature" aria-expanded="false">Feature Paper</span><span class="label articletype">Article</span></div> <a class="title-link" href="/2673-6497/5/3/24">Study of the Structure of Zn and Na Borophosphate Glasses Using X-ray and Neutron Scattering Techniques</a> <div class="authors"> by <span class="inlineblock "><strong>Uwe Hoppe</strong>, </span><span class="inlineblock "><strong>Parker T. Freudenberger</strong>, </span><span class="inlineblock "><strong>Richard K. Brow</strong>, </span><span class="inlineblock "><strong>Jozef Bednarčik</strong> and </span><span class="inlineblock "><strong>Alex C. Hannon</strong></span> </div> <div class="color-grey-dark"> <em>Solids</em> <b>2024</b>, <em>5</em>(3), 355-374; <a href="https://doi.org/10.3390/solids5030024">https://doi.org/10.3390/solids5030024</a> - 1 Jul 2024 </div> Viewed by 1075 <div class="abstract-div"> <a href="#" onclick="$(this).next('.abstract-cropped').toggleClass('inline').next('.abstract-full').toggleClass('inline'); return false;"> <strong>Abstract </strong> </a> <div class="abstract-cropped inline"> The atomic structures of Zn and Na borophosphate glasses were studied using X-ray and neutron scattering techniques. Peaks assigned to the B−O, P−O, and O−O distances confirm that only BO<sub>4</sub> units co-exist with the PO<sub>4</sub> tetrahedra. The Zn−O and Na−O coordination <a href="#" data-counterslink = "https://www.mdpi.com/2673-6497/5/3/24/more" onclick="$(this).parents('.abstract-cropped').toggleClass('inline').next('.abstract-full').toggleClass('inline'); return false;"> [...] Read more.</a> </div> <div class="abstract-full "> The atomic structures of Zn and Na borophosphate glasses were studied using X-ray and neutron scattering techniques. Peaks assigned to the B−O, P−O, and O−O distances confirm that only BO<sub>4</sub> units co-exist with the PO<sub>4</sub> tetrahedra. The Zn−O and Na−O coordination numbers are found to be a little larger than four. The narrowest peaks of the Zn−O first-neighbor distances exist for the glasses along a line connecting the Zn(PO<sub>3</sub>)<sub>2</sub> and BPO<sub>4</sub> compositions (50 mol% P<sub>2</sub>O<sub>5</sub>), which is explained by networks of ZnO<sub>4</sub>, BO<sub>4</sub>, and PO<sub>4</sub> tetrahedra with twofold coordinated oxygens. The calculated amounts of available oxygen support this interpretation. Broadened peaks occur for glasses with lower P<sub>2</sub>O<sub>5</sub> contents, which is consistent with the presence of threefold coordinated oxygens. The two distinct P−O peak components of the Zn and Na borophosphate glasses differ in their relative abundances. This is interpreted as follows: Na<sup>+</sup> cations coordinate oxygens in some P−O−B bridges, which is something not seen for the Zn<sup>2+</sup> ions. <a href="/2673-6497/5/3/24">Full article</a> </div> </div> <div class="belongsTo" style="margin-bottom: 10px;"> (This article belongs to the Special Issue <a href=" /journal/solids/special_issues/38TMG5NZZ4 ">A Themed Issue in Honour of Professor Alexandra Navrotsky on the Occasion of Her 80th Birthday</a>)<br/> </div> <a href="#" class="abstract-figures-show" data-counterslink = "https://www.mdpi.com/2673-6497/5/3/24/show" ><span >►</span><span style=" display: none;">▼</span> Show Figures </a><div class="abstract-image-preview "><div class="arrow left-arrow" id="prev1426858"><i class="fa fa-caret-left"></i></div><div class="arrow right-arrow" id="next1426858"><i class="fa fa-caret-right"></i></div><div class="absgraph cycle-slideshow manual" data-cycle-fx="scrollHorz" data-cycle-timeout="0" data-cycle-next="#next1426858" data-cycle-prev="#prev1426858" data-cycle-progressive="#images1426858" data-cycle-slides=">div" data-cycle-log="false"><div class='openpopupgallery cycle-slide' data-imgindex='0' data-target='article-1426858-popup'><span class="helper"></span><img src="data:image/gif;base64,R0lGODlhAQABAAD/ACwAAAAAAQABAAACADs=" data-src="https://pub.mdpi-res.com/solids/solids-05-00024/article_deploy/html/images/solids-05-00024-ag-550.jpg?1722592542" alt="" style="border: 0;"><p>Graphical abstract</p></div><script id="images1426858" type="text/cycle" data-cycle-split="---"><div class='openpopupgallery' data-imgindex='1' data-target='article-1426858-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00024/article_deploy/html/images/solids-05-00024-g001-550.jpg?1722592534'><p>Figure 1</p></div> --- <div class='openpopupgallery' data-imgindex='2' data-target='article-1426858-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00024/article_deploy/html/images/solids-05-00024-g002-550.jpg?1722592535'><p>Figure 2</p></div> --- <div class='openpopupgallery' data-imgindex='3' data-target='article-1426858-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00024/article_deploy/html/images/solids-05-00024-g003-550.jpg?1722592536'><p>Figure 3</p></div> --- <div class='openpopupgallery' data-imgindex='4' data-target='article-1426858-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00024/article_deploy/html/images/solids-05-00024-g004-550.jpg?1722592536'><p>Figure 4</p></div> --- <div class='openpopupgallery' data-imgindex='5' data-target='article-1426858-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00024/article_deploy/html/images/solids-05-00024-g005-550.jpg?1722592537'><p>Figure 5</p></div> --- <div class='openpopupgallery' data-imgindex='6' data-target='article-1426858-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00024/article_deploy/html/images/solids-05-00024-g006-550.jpg?1722592538'><p>Figure 6</p></div> --- <div class='openpopupgallery' data-imgindex='7' data-target='article-1426858-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00024/article_deploy/html/images/solids-05-00024-g007-550.jpg?1722592539'><p>Figure 7</p></div> --- <div class='openpopupgallery' data-imgindex='8' data-target='article-1426858-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00024/article_deploy/html/images/solids-05-00024-g008-550.jpg?1722592539'><p>Figure 8</p></div> --- <div class='openpopupgallery' data-imgindex='9' data-target='article-1426858-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00024/article_deploy/html/images/solids-05-00024-g009-550.jpg?1722592540'><p>Figure 9</p></div> --- <div class='openpopupgallery' data-imgindex='10' data-target='article-1426858-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00024/article_deploy/html/images/solids-05-00024-g010-550.jpg?1722592540'><p>Figure 10</p></div> --- <div class='openpopupgallery' data-imgindex='11' data-target='article-1426858-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00024/article_deploy/html/images/solids-05-00024-g011-550.jpg?1722592541'><p>Figure 11</p></div> --- <div class='openpopupgallery' data-imgindex='12' data-target='article-1426858-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00024/article_deploy/html/images/solids-05-00024-g012-550.jpg?1722592541'><p>Figure 12</p></div></script></div></div><div id="article-1426858-popup" class="popupgallery" style="display: inline; line-height: 200%"><a href="https://pub.mdpi-res.com/solids/solids-05-00024/article_deploy/html/images/solids-05-00024-ag-550.jpg?1722592542" title=" <strong>Graphical abstract</strong><br/><strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/24'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00024/article_deploy/html/images/solids-05-00024-g001-550.jpg?1722592534" title=" <strong>Figure 1</strong><br/> <p>Compositions of the ternary zinc and alkali borophosphate glasses as reported in the literature (<b>a</b>) and measured in this work (<b>b</b>). The upper three citations [<a href="#B13-solids-05-00024" class="html-bibr">13</a>,<a href="#B20-solids-05-00024" class="html-bibr">20</a>,<a href="#B21-solids-05-00024" class="html-bibr">21</a>,<a href="#B22-solids-05-00024" class="html-bibr">22</a>] in (<b>a</b>) belong to ZnO-B<sub>2</sub>O<sub>3</sub>-P<sub>2</sub>O<sub>5</sub> glasses, and the others [<a href="#B6-solids-05-00024" class="html-bibr">6</a>,<a href="#B7-solids-05-00024" class="html-bibr">7</a>,<a href="#B10-solids-05-00024" class="html-bibr">10</a>,<a href="#B11-solids-05-00024" class="html-bibr">11</a>] to alkali (A<sub>2</sub>O) borophosphate glasses. The red dots with numbers in (<b>b</b>) mark the Zn borophosphate glasses of the present work. In addition to the ZnO and P<sub>2</sub>O<sub>5</sub> contents, the O<sub>NB</sub>/Zn and O<sub>B</sub>/B ratios for the binary samples are given. Borophosphate glasses of compositions 8 and 13 with Na<sub>2</sub>O instead of ZnO were also measured.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/24'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00024/article_deploy/html/images/solids-05-00024-g002-550.jpg?1722592535" title=" <strong>Figure 2</strong><br/> <p>Weighted neutron interference functions, <span class="html-italic">Q</span>·[<span class="html-italic">S</span>(<span class="html-italic">Q</span>)−1]: the experimental data (black dots) are compared with model functions (orange solid lines) that are calculated by the parameters given in <a href="#app1-solids-05-00024" class="html-app">Table S2</a> for the model first-neighbor peaks. Except for zbp13, the baselines of the data are shifted up or down for visual clarity.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/24'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00024/article_deploy/html/images/solids-05-00024-g003-550.jpg?1722592536" title=" <strong>Figure 3</strong><br/> <p>Neutron and X-ray correlation functions <span class="html-italic">T</span>(<span class="html-italic">r</span>) of the zbp05 and zbp09 samples as obtained by Equation (2) without damping (<span class="html-italic">M</span>(<span class="html-italic">Q</span>) = 1). The baselines of the neutron data are shifted up for visual clarity. The experimental curves (black dots) are compared with the total model functions (thick red lines) and the partial Zn−O peaks (thick olive lines). The other partial model peaks are given with thin lines (B−O—magenta; P−O—blue; O−O—orange and purple). The two model O−O peaks correspond to different edge lengths of the BO<sub>4</sub> and PO<sub>4</sub> tetrahedra.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/24'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00024/article_deploy/html/images/solids-05-00024-g004-550.jpg?1722592536" title=" <strong>Figure 4</strong><br/> <p>X-ray correlation functions <span class="html-italic">T</span>(<span class="html-italic">r</span>) as obtained without damping (<span class="html-italic">M</span>(<span class="html-italic">Q</span>) = 1) for the series with fixed P<sub>2</sub>O<sub>5</sub> content (<b>a</b>) and fixed O/P ratio (<b>b</b>). Except for zbp01 and zbp05 samples, the baselines of the data are shifted up for visual clarity. The experimental curves (black dots) are compared with the total model functions (thick red lines) and the partial Zn−O peaks (thick olive lines). The other partial model peaks are given with thin lines (B−O—magenta; P−O—blue; O−O—orange and purple). The two model O−O peaks correspond to different edge lengths of the BO<sub>4</sub> and PO<sub>4</sub> units.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/24'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00024/article_deploy/html/images/solids-05-00024-g005-550.jpg?1722592537" title=" <strong>Figure 5</strong><br/> <p>The Zn−O first-neighbor distances for two series of the Zn borophosphate glasses: (<b>a</b>) constant P<sub>2</sub>O<sub>5</sub> content, (<b>b</b>) constant O/P ratio. The black squares denote the values corresponding to typical bond lengths. The red circles are values that include the contributions being a little longer with ~0.23 nm. To assign sample numbers, see <a href="#solids-05-00024-f001" class="html-fig">Figure 1</a>b. The equal values at 12.5 mol% B<sub>2</sub>O<sub>3</sub> in (<b>a</b>) and (<b>b</b>) belong to sample zbp09.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/24'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00024/article_deploy/html/images/solids-05-00024-g006-550.jpg?1722592538" title=" <strong>Figure 6</strong><br/> <p>Full widths at half maximum (fwhm) values of the model Zn−O peaks as shown in <a href="#solids-05-00024-f007" class="html-fig">Figure 7</a> for two series of the Zn borophosphate glasses: (<b>a</b>) constant P<sub>2</sub>O<sub>5</sub> content, (<b>b</b>) constant O/P ratio. To assign sample numbers, see <a href="#solids-05-00024-f001" class="html-fig">Figure 1</a>b. The equal values at 12.5 mol% B<sub>2</sub>O<sub>3</sub> in (<b>a</b>,<b>b</b>) belong to the zbp09 sample.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/24'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00024/article_deploy/html/images/solids-05-00024-g007-550.jpg?1722592539" title=" <strong>Figure 7</strong><br/> <p>Model peaks of the Zn−O first-neighbor distances of the series with (<b>a</b>) constant P<sub>2</sub>O<sub>5</sub> content, (<b>b</b>) constant O/P ratio of 3.25, and (<b>c</b>) constant O/P ratio of 3.5 as obtained from Gaussian fitting (solid lines). It is compared with peaks that are calculated for the ZnO<sub>4</sub>, ZnO<sub>5</sub>, and ZnO<sub>6</sub> units known of related crystal structures [<a href="#B37-solids-05-00024" class="html-bibr">37</a>,<a href="#B38-solids-05-00024" class="html-bibr">38</a>,<a href="#B39-solids-05-00024" class="html-bibr">39</a>] (lines with symbols) and the peak of a binary Zn borate glass (zbp14). The model peaks of the glasses are given with identical heights and the changes in their widths become obvious.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/24'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00024/article_deploy/html/images/solids-05-00024-g008-550.jpg?1722592539" title=" <strong>Figure 8</strong><br/> <p>Schemes of the bond valence distributions in the PO<sub>4</sub>, BO<sub>4</sub>, and ZnO<sub>4</sub> units of fully tetrahedral networks: (<b>a</b>) BPO<sub>4</sub> crystal, (<b>b</b>) Zn(PO<sub>3</sub>)<sub>2</sub> glass, (<b>c</b>) Zn borophosphate glass with <math display="inline"><semantics> <mrow> <msubsup> <mrow> <mi mathvariant="normal">P</mi> </mrow> <mrow> <mn>2</mn> <mi mathvariant="normal">B</mi> </mrow> <mrow> <mn>3</mn> </mrow> </msubsup> </mrow> </semantics></math> and <math display="inline"><semantics> <mrow> <msubsup> <mrow> <mi mathvariant="normal">B</mi> </mrow> <mrow> <mn>4</mn> <mi mathvariant="normal">P</mi> </mrow> <mrow> <mn>4</mn> </mrow> </msubsup> </mrow> </semantics></math> units, and (<b>d</b>) Zn borophosphate glass with <math display="inline"><semantics> <mrow> <msubsup> <mrow> <mi mathvariant="normal">P</mi> </mrow> <mrow> <mn>3</mn> <mi mathvariant="normal">B</mi> </mrow> <mrow> <mn>4</mn> </mrow> </msubsup> </mrow> </semantics></math> and <math display="inline"><semantics> <mrow> <msubsup> <mrow> <mi mathvariant="normal">B</mi> </mrow> <mrow> <mn>3</mn> <mi mathvariant="normal">P</mi> </mrow> <mrow> <mn>4</mn> </mrow> </msubsup> </mrow> </semantics></math> units. The numbers indicate the bond valences given in valence units (vu). Bond valences of 1.0 represent P−O−P or B−O−B bridges. The values of bond valences are not repeated for equivalent bonds.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/24'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00024/article_deploy/html/images/solids-05-00024-g009-550.jpg?1722592540" title=" <strong>Figure 9</strong><br/> <p>Ratios of the available oxygens for coordination of the Zn and B atoms for two series of the Zn borophosphate glasses with (<b>a</b>) constant P<sub>2</sub>O<sub>5</sub> content of 50 mol% and (<b>b</b>) constant O/P ratio of 3.25. The models are explained in the text. To assign sample numbers, see <a href="#solids-05-00024-f001" class="html-fig">Figure 1</a>b. The values at 12.5 mol% B<sub>2</sub>O<sub>3</sub> in (<b>a</b>,<b>b</b>) belong to the zbp09 sample.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/24'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00024/article_deploy/html/images/solids-05-00024-g010-550.jpg?1722592540" title=" <strong>Figure 10</strong><br/> <p>Characteristic modifier oxygen interactions in the Zn and Na borophosphate glasses and crystals: (<b>a</b>,<b>b</b>) one or two Zn bound to an O<sub>NB</sub> (P−O<sub>NB</sub>), (<b>c</b>) two Zn bound to an O<sub>NB</sub> (B−O<sub>NB</sub>), (<b>d</b>) Zn bound to an O<sub>B</sub> in a B−O−B bridge (Zn<sub>2</sub>B<sub>10</sub>O<sub>17</sub> crystal [<a href="#B49-solids-05-00024" class="html-bibr">49</a>]), (<b>e</b>) three Na bound to an O<sub>NB</sub> (P−O<sub>NB</sub>), (<b>f</b>) Na bound to an O<sub>B</sub> in a P−O−B bridge (Na<sub>5</sub>B<sub>2</sub>P<sub>3</sub>O<sub>13</sub> crystal [<a href="#B17-solids-05-00024" class="html-bibr">17</a>]), (<b>g</b>) Na bound to an O<sub>B</sub> in a B−O−B bridge (Na<sub>2</sub>B<sub>8</sub>O<sub>13</sub> crystal [<a href="#B51-solids-05-00024" class="html-bibr">51</a>]), and (<b>h</b>) three Na bound to an O<sub>NB</sub> (B−O<sub>NB</sub>). The numbers indicate the bond valences given in valence units (vu).</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/24'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00024/article_deploy/html/images/solids-05-00024-g011-550.jpg?1722592541" title=" <strong>Figure 11</strong><br/> <p>The model peaks of the P−O bond lengths of the zbp13 and nbp13 samples are compared to the P−O distances of a (ZnO)<sub>0.10</sub>(PbO)<sub>0.56</sub>(P<sub>2</sub>O<sub>5</sub>)<sub>0.34</sub> glass [<a href="#B36-solids-05-00024" class="html-bibr">36</a>] with the same O/P ratio = 3.5. A numeral ratio of 3:1 is effective for the P−O<sub>NB</sub> and P−O<sub>B</sub> bonds of a phosphate glass with this O/P. The bonds are indicated in the figure. The Zn borophosphate glass shows a similar behavior in its bond lengths. Regarding the Na borophosphate glass and the crystals Na<sub>3</sub>BP<sub>2</sub>O<sub>8</sub> and Na<sub>5</sub>B<sub>2</sub>P<sub>3</sub>O<sub>13</sub> [<a href="#B16-solids-05-00024" class="html-bibr">16</a>,<a href="#B17-solids-05-00024" class="html-bibr">17</a>], some P−O bonds in the P−O−B bridges reach lengths typical for the P−O<sub>B</sub> bonds in P−O−P bridges. The five curves have been given equal areas.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/24'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00024/article_deploy/html/images/solids-05-00024-g012-550.jpg?1722592541" title=" <strong>Figure 12</strong><br/> <p>The packing densities of the ZnO-B<sub>2</sub>O<sub>3</sub>-P<sub>2</sub>O<sub>5</sub> glasses obtained from the mass densities given in [<a href="#B22-solids-05-00024" class="html-bibr">22</a>] are given as numbers near the sample positions in the concentration triangle of the three components. The values of the packing densities are given in percent.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/24'>Full article</a></strong> "></a></div> </div> </div> <div class="generic-item article-item"> <input class="article-list-checkbox export-element" type="checkbox" name="articles_ids[]" value="1426747" data-select-all-name="article-listing"> <div class="article-content"> <div class="label right label__btn"> <a data-dropdown="drop-supplementary-1426747" aria-controls="drop-supplementary-1426747" aria-expanded="false" title="Supplementary Material"> <i class="material-icons">attachment</i> </a> <div id="drop-supplementary-1426747" class="f-dropdown label__btn__dropdown label__btn__dropdown--wide" data-dropdown-content aria-hidden="true" tabindex="-1"> Supplementary material: <br/> <a href="/2673-6497/5/3/23/s1?version=1719820680"> Supplementary File 1 (ZIP, 2923 KiB) </a><br/> </div> </div> <div class="label right label__btn"> <span style="font-size: 12px; color: #1a1a1a;"> 14 pages, 9295 KiB   </span> <a href="/2673-6497/5/3/23/pdf?version=1722645335" class="UD_Listings_ArticlePDF" title="Article PDF" data-name="Taxifolin Adsorption on Nitrogenated Graphenes: Theoretical Insights" data-journal="solids"> <i class="material-icons custom-download"></i> </a> </div> <div class="article-icons"><span class="label openaccess" data-dropdown="drop-article-label-openaccess" aria-expanded="false">Open Access</span><span class="label articletype">Article</span></div> <a class="title-link" href="/2673-6497/5/3/23">Taxifolin Adsorption on Nitrogenated Graphenes: Theoretical Insights</a> <div class="authors"> by <span class="inlineblock "><strong>Igor Petrushenko</strong></span> </div> <div class="color-grey-dark"> <em>Solids</em> <b>2024</b>, <em>5</em>(3), 341-354; <a href="https://doi.org/10.3390/solids5030023">https://doi.org/10.3390/solids5030023</a> - 1 Jul 2024 </div> Viewed by 947 <div class="abstract-div"> <a href="#" onclick="$(this).next('.abstract-cropped').toggleClass('inline').next('.abstract-full').toggleClass('inline'); return false;"> <strong>Abstract </strong> </a> <div class="abstract-cropped inline"> Solid-state drug delivery systems for the drug substances transport are of great importance nowadays. In the present work, the non-covalent interactions between taxifolin (<b>Tax</b>) and graphene as well as nitrogenated (N-doped) graphenes were systematically studied by using a wide set of <a href="#" data-counterslink = "https://www.mdpi.com/2673-6497/5/3/23/more" onclick="$(this).parents('.abstract-cropped').toggleClass('inline').next('.abstract-full').toggleClass('inline'); return false;"> [...] Read more.</a> </div> <div class="abstract-full "> Solid-state drug delivery systems for the drug substances transport are of great importance nowadays. In the present work, the non-covalent interactions between taxifolin (<b>Tax</b>) and graphene as well as nitrogenated (N-doped) graphenes were systematically studied by using a wide set of theoretical techniques. Symmetry-adapted perturbation theory (SAPT0) calculations confirmed more favorable adsorption of <b>Tax</b> on N-doped graphenes compared to pristine graphene. It was established that dispersion interactions play the main role in the attractive interactions (>60%), whereas electrostatic and induction forces contribute only moderately to the attraction (~25% and 7–8%, respectively). Independent gradient model (IGM) analysis visually demonstrated the existence of dispersion interactions and hydrogen bonding in the studied <b>Tax</b> complexes. Ab initio molecular dynamics calculations indicated stability of these complexes at different temperatures. Our results show that N-doped graphenes with the enhanced interaction energy (E<sub>int</sub>) toward <b>Tax</b> are promising candidates for the technical realization of the targeted drug delivery systems. <a href="/2673-6497/5/3/23">Full article</a> </div> </div> <div class="belongsTo" style="margin-bottom: 10px;"> (This article belongs to the Topic <a href="/topics/A9UI9YK906">Computational Chemistry in Metallurgy, Materials and Energy</a>)<br/> </div> <a href="#" class="abstract-figures-show" data-counterslink = "https://www.mdpi.com/2673-6497/5/3/23/show" ><span >►</span><span style=" display: none;">▼</span> Show Figures </a><div class="abstract-image-preview "><div class="arrow left-arrow" id="prev1426747"><i class="fa fa-caret-left"></i></div><div class="arrow right-arrow" id="next1426747"><i class="fa fa-caret-right"></i></div><div class="absgraph cycle-slideshow manual" data-cycle-fx="scrollHorz" data-cycle-timeout="0" data-cycle-next="#next1426747" data-cycle-prev="#prev1426747" data-cycle-progressive="#images1426747" data-cycle-slides=">div" data-cycle-log="false"><div class='openpopupgallery cycle-slide' data-imgindex='0' data-target='article-1426747-popup'><span class="helper"></span><img src="data:image/gif;base64,R0lGODlhAQABAAD/ACwAAAAAAQABAAACADs=" data-src="https://pub.mdpi-res.com/solids/solids-05-00023/article_deploy/html/images/solids-05-00023-g001-550.jpg?1722645412" alt="" style="border: 0;"><p>Figure 1</p></div><script id="images1426747" type="text/cycle" data-cycle-split="---"><div class='openpopupgallery' data-imgindex='1' data-target='article-1426747-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00023/article_deploy/html/images/solids-05-00023-g002-550.jpg?1722645414'><p>Figure 2</p></div> --- <div class='openpopupgallery' data-imgindex='2' data-target='article-1426747-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00023/article_deploy/html/images/solids-05-00023-g003-550.jpg?1722645416'><p>Figure 3</p></div> --- <div class='openpopupgallery' data-imgindex='3' data-target='article-1426747-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00023/article_deploy/html/images/solids-05-00023-g004-550.jpg?1722645417'><p>Figure 4</p></div> --- <div class='openpopupgallery' data-imgindex='4' data-target='article-1426747-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00023/article_deploy/html/images/solids-05-00023-g005-550.jpg?1722645419'><p>Figure 5</p></div> --- <div class='openpopupgallery' data-imgindex='5' data-target='article-1426747-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00023/article_deploy/html/images/solids-05-00023-g006-550.jpg?1722645420'><p>Figure 6</p></div> --- <div class='openpopupgallery' data-imgindex='6' data-target='article-1426747-popup'><span class="helper"></span><img src='https://pub.mdpi-res.com/solids/solids-05-00023/article_deploy/html/images/solids-05-00023-g007-550.jpg?1722645421'><p>Figure 7</p></div></script></div></div><div id="article-1426747-popup" class="popupgallery" style="display: inline; line-height: 200%"><a href="https://pub.mdpi-res.com/solids/solids-05-00023/article_deploy/html/images/solids-05-00023-g001-550.jpg?1722645412" title=" <strong>Figure 1</strong><br/> <p>Molecular structure and EPM of <b>Tax</b> (isovalue = 0.001). Color code: blue—electron density gain, red—electron density depletion. Atomic color code: hydrogen—light-blue, oxygen—red, and carbon—yellow.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/23'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00023/article_deploy/html/images/solids-05-00023-g002-550.jpg?1722645414" title=" <strong>Figure 2</strong><br/> <p>Four adsorbents studied in this work. Color code: deep blue—electron accumulation, deep red—electron depletion (isovalue = 0.001). Atomic color code: hydrogen—white, carbon—diamond-green, and nitrogen—blue.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/23'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00023/article_deploy/html/images/solids-05-00023-g003-550.jpg?1722645416" title=" <strong>Figure 3</strong><br/> <p>The IGM isosurfaces (isovalue = 0.005) for <b>Tax</b> adsorption on all studied adsorbents. Green isosurfaces denote weak van der Waals interactions, whereas blue denote strong attractive interactions. Atomic color code is the same as in <a href="#solids-05-00023-f002" class="html-fig">Figure 2</a>.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/23'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00023/article_deploy/html/images/solids-05-00023-g004-550.jpg?1722645417" title=" <strong>Figure 4</strong><br/> <p>AIMD simulations of the <b>Tax/G</b> complex. Atomic color code: hydrogen—light blue, oxygen—red, and carbon—yellow.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/23'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00023/article_deploy/html/images/solids-05-00023-g005-550.jpg?1722645419" title=" <strong>Figure 5</strong><br/> <p>AIMD simulations of the <b>Tax/2N-G</b> complex. Atomic color code: hydrogen—light blue, oxygen—red, carbon—yellow, and nitrogen—blue.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/23'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00023/article_deploy/html/images/solids-05-00023-g006-550.jpg?1722645420" title=" <strong>Figure 6</strong><br/> <p>AIMD simulations of the <b>Tax/Npyrr-G</b> complex. Atomic color code: hydrogen—light blue, oxygen—red, carbon—yellow, and nitrogen—blue.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/23'>Full article</a></strong> "></a><a href="https://pub.mdpi-res.com/solids/solids-05-00023/article_deploy/html/images/solids-05-00023-g007-550.jpg?1722645421" title=" <strong>Figure 7</strong><br/> <p>AIMD simulations of the <b>Tax/Npyrid-G</b> complex. Atomic color code: hydrogen—light blue, oxygen—red, carbon—yellow, and nitrogen—blue.</p> <strong style='display: block; margin-top: 10px; font-size: 18px;'><a style='color: #fff' href='/2673-6497/5/3/23'>Full article</a></strong> "></a></div> </div> </div> </div> <div class="row footer"> <div class="listing-select-options"> <div class="columns small-12"> <div class="select generic-item"> <a href="#" class="export-options-show export-element export-expanded"> Show export options <i class="material-icons">expand_more</i> </a> <a href="#" class="export-options-show export-element"> Show export options <i class="material-icons">expand_less</i> </a> </div> <div class="listing-export-options export-element"> <div class="export-element" style="margin-top: 10px; margin-bottom: 10px;"> <input type="checkbox" class="selector selectUnselectAll bb-checkbox" id="selectUnselectAll" data-select-all="article-listing"> <div class="indented bb-indented"> Select all </div> </div> <div class="indented1"> 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