Search results for: rock-salt

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rock-salt</title> <meta name="description" content="Search results for: rock-salt"> <meta name="keywords" content="rock-salt"> <meta name="viewport" content="width=device-width, initial-scale=1, minimum-scale=1, maximum-scale=1, user-scalable=no"> <meta charset="utf-8"> <link href="https://cdn.waset.org/favicon.ico" type="image/x-icon" rel="shortcut icon"> <link href="https://cdn.waset.org/static/plugins/bootstrap-4.2.1/css/bootstrap.min.css" rel="stylesheet"> <link href="https://cdn.waset.org/static/plugins/fontawesome/css/all.min.css" rel="stylesheet"> <link href="https://cdn.waset.org/static/css/site.css?v=150220211555" rel="stylesheet"> </head> <body> <header> <div class="container"> <nav class="navbar navbar-expand-lg navbar-light"> <a class="navbar-brand" href="https://waset.org"> <img src="https://cdn.waset.org/static/images/wasetc.png" alt="Open Science Research Excellence" title="Open Science Research Excellence" /> </a> <button class="d-block d-lg-none navbar-toggler ml-auto" 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id="custom-search-input"> <div class="input-group"> <i class="fas fa-search"></i> <input type="text" class="search-query" name="q" placeholder="Author, Title, Abstract, Keywords" value="rock-salt"> <input type="submit" class="btn_search" value="Search"> </div> </div> </form> </div> </div> <div class="row mt-3"> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Commenced</strong> in January 2007</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Frequency:</strong> Monthly</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Edition:</strong> International</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Paper Count:</strong> 6</div> </div> </div> </div> <h1 class="mt-3 mb-3 text-center" style="font-size:1.6rem;">Search results for: rock-salt</h1> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">6</span> GGA-PBEsol+TB-MBJ Studies of SrxPb1-xS Ternary Semiconductor Alloys</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Y.%20Benallou">Y. Benallou</a>, <a href="https://publications.waset.org/abstracts/search?q=K.%20Amara"> K. Amara</a>, <a href="https://publications.waset.org/abstracts/search?q=O.%20Arbouche"> O. Arbouche</a> </p> <p class="card-text"><strong>Abstract:</strong></p> In this paper, we report a density functional study of the structural, electronic and elastic properties of the ordered phases of SrxPb1-xS ternary semiconductor alloys namely rocksalt compounds: PbS and SrS and the rocksalt-based compounds: SrPb3S4, SrPbS2, and Sr3PbS4. These First-principles calculations have been performed using the full potential linearized augmented plane wave method (FP-LAPW) within the Generalized Gradient Approximation developed by Perdew–Burke–Ernzerhor for solids (PBEsol). The calculated structural parameters like the lattice parameters, the bulk modulus B and their pressure derivative B' are in reasonable agreement with the available experimental and theoretical data. In addition, the elastic properties such as elastic constants (C11, C12, and C44), the shear modulus G, the Young modulus E, the Poisson’s ratio ν and the B/G ratio are also given. For the electronic properties calculations, the exchange and correlation effects were treated by the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential to prevent the shortcoming of the underestimation of the energy gaps in both LDA and GGA approximations. The obtained results are compared to available experimental data and to other theoretical calculations. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=SrxPb1-xS" title="SrxPb1-xS">SrxPb1-xS</a>, <a href="https://publications.waset.org/abstracts/search?q=GGA-PBEsol%2BTB-MBJ" title=" GGA-PBEsol+TB-MBJ"> GGA-PBEsol+TB-MBJ</a>, <a href="https://publications.waset.org/abstracts/search?q=density%20functional" title=" density functional"> density functional</a>, <a href="https://publications.waset.org/abstracts/search?q=Perdew%E2%80%93Burke%E2%80%93Ernzerhor" title=" Perdew–Burke–Ernzerhor"> Perdew–Burke–Ernzerhor</a>, <a href="https://publications.waset.org/abstracts/search?q=FP-LAPW" title=" FP-LAPW"> FP-LAPW</a> </p> <a href="https://publications.waset.org/abstracts/16421/gga-pbesoltb-mbj-studies-of-srxpb1-xs-ternary-semiconductor-alloys" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/16421.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">396</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">5</span> Mechanical Properties of Ternary Metal Nitride Ti1-xTaxN Alloys from First-Principles</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=M.%20Benhamida">M. Benhamida</a>, <a href="https://publications.waset.org/abstracts/search?q=Kh.%20Bouamama"> Kh. Bouamama</a>, <a href="https://publications.waset.org/abstracts/search?q=P.%20Djemia"> P. Djemia</a> </p> <p class="card-text"><strong>Abstract:</strong></p> We investigate by first-principles pseudo-potential calculations the composition dependence of lattice parameter, hardness and elastic properties of ternary disordered solid solutions Ti(1-x)Ta(x)N (1>=x>=0) with B1-rocksalt structure. Calculations use the coherent potential approximation with the exact muffin-tin orbitals (EMTO) and hardness formula for multicomponent covalent solid solution proposed. Bulk modulus B shows a nearly linear behaviour whereas not C44 and C’=(C11-C12)/2 that are not monotonous. Influences of vacancies on hardness of off-stoichiometric transition-metal nitrides TiN(1−x) and TaN(1−x) are also considered. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=transition%20metal%20nitride%20materials" title="transition metal nitride materials">transition metal nitride materials</a>, <a href="https://publications.waset.org/abstracts/search?q=elastic%20constants" title=" elastic constants"> elastic constants</a>, <a href="https://publications.waset.org/abstracts/search?q=hardness" title=" hardness"> hardness</a>, <a href="https://publications.waset.org/abstracts/search?q=EMTO" title=" EMTO"> EMTO</a> </p> <a href="https://publications.waset.org/abstracts/29650/mechanical-properties-of-ternary-metal-nitride-ti1-xtaxn-alloys-from-first-principles" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/29650.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">430</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">4</span> Structural and Electronic Properties of the Rock-salt BaxSr1−xS Alloys</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=B.%20Bahloul">B. Bahloul</a>, <a href="https://publications.waset.org/abstracts/search?q=K.%20Babesse"> K. Babesse</a>, <a href="https://publications.waset.org/abstracts/search?q=A.%20Dkhira"> A. Dkhira</a>, <a href="https://publications.waset.org/abstracts/search?q=Y.%20Bahloul"> Y. Bahloul</a>, <a href="https://publications.waset.org/abstracts/search?q=L.%20Amirouche"> L. Amirouche </a> </p> <p class="card-text"><strong>Abstract:</strong></p> Structural and electronic properties of the rock-salt BaxSr1−xS are calculated using the first-principles calculations based on the density functional theory (DFT) within the generalized gradient approximation (GGA), the local density approximation (LDA) and the virtual-crystal approximation (VCA). The calculated lattice parameters at equilibrium volume for x=0 and x=1 are in good agreement with the literature data. The BaxSr1−xS alloys are found to be an indirect band gap semiconductor. Moreoever, for the composition (x) ranging between [0-1], we think that our results are well discussed and well predicted. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=semiconductor" title="semiconductor">semiconductor</a>, <a href="https://publications.waset.org/abstracts/search?q=Ab%20initio%20calculations" title=" Ab initio calculations"> Ab initio calculations</a>, <a href="https://publications.waset.org/abstracts/search?q=rocksalt" title=" rocksalt"> rocksalt</a>, <a href="https://publications.waset.org/abstracts/search?q=band%20structure" title=" band structure"> band structure</a>, <a href="https://publications.waset.org/abstracts/search?q=BaxSr1%E2%88%92xS" title=" BaxSr1−xS"> BaxSr1−xS</a> </p> <a href="https://publications.waset.org/abstracts/13545/structural-and-electronic-properties-of-the-rock-salt-baxsr1xs-alloys" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/13545.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">395</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">3</span> Atomistic Study of Structural and Phases Transition of TmAs Semiconductor, Using the FPLMTO Method</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Rekab%20Djabri%20Hamza">Rekab Djabri Hamza</a>, <a href="https://publications.waset.org/abstracts/search?q=Daoud%20Salah"> Daoud Salah</a> </p> <p class="card-text"><strong>Abstract:</strong></p> We report first-principles calculations of structural and magnetic properties of TmAs compound in zinc blende(B3) and CsCl(B2), structures employing the density functional theory (DFT) within the local density approximation (LDA). We use the full potential linear muffin-tin orbitals (FP-LMTO) as implemented in the LMTART-MINDLAB code (Calculation). Results are given for lattice parameters (a), bulk modulus (B), and its first derivatives(B’) in the different structures NaCl (B1) and CsCl (B2). The most important result in this work is the prediction of the possibility of transition; from cubic rocksalt (NaCl)→ CsCl (B2) (32.96GPa) for TmAs. These results use the LDA approximation. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=LDA" title="LDA">LDA</a>, <a href="https://publications.waset.org/abstracts/search?q=phase%20transition" title=" phase transition"> phase transition</a>, <a href="https://publications.waset.org/abstracts/search?q=properties" title=" properties"> properties</a>, <a href="https://publications.waset.org/abstracts/search?q=DFT" title=" DFT"> DFT</a> </p> <a href="https://publications.waset.org/abstracts/156394/atomistic-study-of-structural-and-phases-transition-of-tmas-semiconductor-using-the-fplmto-method" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/156394.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">117</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">2</span> Theoretical Method for Full Ab-Initio Calculation of Rhenium Carbide Compound</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=D.Rached">D.Rached</a>, <a href="https://publications.waset.org/abstracts/search?q=M.Rabah"> M.Rabah</a> </p> <p class="card-text"><strong>Abstract:</strong></p> First principles calculations are carried out to investigate the structural, electronic, and elastic properties of the utraincompressible materials, namely, noble metal carbide of Rhenium carbide (ReC) in four phases, the rocksalt (NaCl-B1), zinc blende (ZB-B2), the tungsten carbide(Bh) (WC), and the nickel arsenide (NiAs-B8).The ground state properties such as the equilibrium lattice constant, elastic constants, the bulk modulus its pressure derivate, and the hardness of ReC in these phases are systematically predicted by calculations from first–principles. The corresponding calculated bulk modulus is comparable with that of diamond, especially for the B8 –type rhenium carbide (ReC), the incompressibility along the c axis is demonstrated to exceed the linear incompressibility of diamond. Our calculations confirm in the nickel arsenide (B8) structure the ReC is found to be stable with a large bulk modulus B=440 GPa and the tungsten carbide (WC) structure becomes the most more favourable with to respect B3 and B1 structures, which ReC- WC is meta-stable. Furthermore, the highest bulk modulus values in the zinc blende (B3), rock salt (B1), tungsten carbide (WC), and the nickel arsenide (B8) structures (294GPa, 401GPa, 415GPa and 447 GPa, respectively) indicates that ReC is a hard material, and is superhard compound H(B8)= 36 GPa compared with the H(diamond)=96 GPa and H(c BN)=63.10 GPa. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=DFT" title="DFT">DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=FP-LMTO" title=" FP-LMTO"> FP-LMTO</a>, <a href="https://publications.waset.org/abstracts/search?q=mechanical%20properties" title=" mechanical properties"> mechanical properties</a>, <a href="https://publications.waset.org/abstracts/search?q=elasticity" title=" elasticity"> elasticity</a>, <a href="https://publications.waset.org/abstracts/search?q=high%20pressure" title=" high pressure"> high pressure</a>, <a href="https://publications.waset.org/abstracts/search?q=thermodynamic%20properties" title=" thermodynamic properties"> thermodynamic properties</a>, <a href="https://publications.waset.org/abstracts/search?q=hard%20material" title=" hard material"> hard material</a> </p> <a href="https://publications.waset.org/abstracts/13995/theoretical-method-for-full-ab-initio-calculation-of-rhenium-carbide-compound" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/13995.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">441</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1</span> Strain-Driven Bidirectional Spin Orientation Control in Epitaxial High Entropy Oxide Films</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Zhibo%20Zhao">Zhibo Zhao</a>, <a href="https://publications.waset.org/abstracts/search?q=Horst%20Hahn"> Horst Hahn</a>, <a href="https://publications.waset.org/abstracts/search?q=Robert%20Kruk"> Robert Kruk</a>, <a href="https://publications.waset.org/abstracts/search?q=Abhisheck%20Sarkar"> Abhisheck Sarkar</a> </p> <p class="card-text"><strong>Abstract:</strong></p> High entropy oxides (HEOs), based on the incorporation of multiple-principal cations into the crystal lattice, offer the possibility to explore previously inaccessible oxide compositions and unconventional properties. Here it is demonstrated that despite the chemical complexity of HEOs external stimuli, such as epitaxial strain, can selectively stabilize certain magneto-electronic states. Epitaxial (Co₀.₂Cr₀.₂Fe₀.₂Mn₀.₂Ni₀.₂)₃O₄-HEO thin films are grown in three different strain states: tensile, compressive, and relaxed. A unique coexistence of rocksalt and spinel-HEO phases, which are fully coherent with no detectable chemical segregation, is revealed by transmission electron microscopy. This dual-phase coexistence appears as a universal phenomenon in (Co₀.₂Cr₀.₂Fe₀.₂Mn₀.₂Ni₀.₂)₃O₄ epitaxial films. Prominent changes in the magnetic anisotropy and domain structure highlight the strain-induced bidirectional control of magnetic properties in HEOs. When the films are relaxed, their magnetization behavior is isotropic, similar to that of bulk materials. However, under tensile strain, the hardness of the out-of-plane (OOP) axis increases significantly. On the other hand, compressive straining results in an easy OOP magnetization and a maze-like magnetic domain structure, indicating perpendicular magnetic anisotropy. Generally, this study emphasizes the adaptability of the high entropy design strategy, which, when combined with coherent strain engineering, opens additional prospects for fine-tuning properties in oxides. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=high%20entropy%20oxides" title="high entropy oxides">high entropy oxides</a>, <a href="https://publications.waset.org/abstracts/search?q=thin%20film" title=" thin film"> thin film</a>, <a href="https://publications.waset.org/abstracts/search?q=strain%20tuning" title=" strain tuning"> strain tuning</a>, <a href="https://publications.waset.org/abstracts/search?q=perpendicular%20magnetic%20anistropy" title=" perpendicular magnetic anistropy"> perpendicular magnetic anistropy</a> </p> <a href="https://publications.waset.org/abstracts/181120/strain-driven-bidirectional-spin-orientation-control-in-epitaxial-high-entropy-oxide-films" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/181120.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">47</span> </span> </div> </div> </div> </main> <footer> <div id="infolinks" class="pt-3 pb-2"> <div class="container"> <div style="background-color:#f5f5f5;" class="p-3"> <div class="row"> <div class="col-md-2"> <ul class="list-unstyled"> About <li><a href="https://waset.org/page/support">About Us</a></li> <li><a href="https://waset.org/page/support#legal-information">Legal</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/WASET-16th-foundational-anniversary.pdf">WASET celebrates its 16th foundational anniversary</a></li> </ul> </div> <div class="col-md-2"> <ul class="list-unstyled"> Account <li><a href="https://waset.org/profile">My Account</a></li> </ul> </div> <div class="col-md-2"> <ul class="list-unstyled"> Explore <li><a href="https://waset.org/disciplines">Disciplines</a></li> <li><a href="https://waset.org/conferences">Conferences</a></li> <li><a href="https://waset.org/conference-programs">Conference Program</a></li> <li><a href="https://waset.org/committees">Committees</a></li> <li><a href="https://publications.waset.org">Publications</a></li> </ul> </div> <div class="col-md-2"> <ul class="list-unstyled"> Research <li><a href="https://publications.waset.org/abstracts">Abstracts</a></li> <li><a href="https://publications.waset.org">Periodicals</a></li> <li><a href="https://publications.waset.org/archive">Archive</a></li> </ul> </div> <div class="col-md-2"> <ul class="list-unstyled"> Open Science <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/Open-Science-Philosophy.pdf">Open Science Philosophy</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/Open-Science-Award.pdf">Open Science Award</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/Open-Society-Open-Science-and-Open-Innovation.pdf">Open Innovation</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/Postdoctoral-Fellowship-Award.pdf">Postdoctoral Fellowship Award</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/Scholarly-Research-Review.pdf">Scholarly Research Review</a></li> </ul> </div> <div class="col-md-2"> <ul class="list-unstyled"> Support <li><a href="https://waset.org/page/support">Support</a></li> <li><a href="https://waset.org/profile/messages/create">Contact Us</a></li> <li><a href="https://waset.org/profile/messages/create">Report Abuse</a></li> </ul> </div> </div> </div> </div> </div> <div class="container text-center"> <hr style="margin-top:0;margin-bottom:.3rem;"> <a href="https://creativecommons.org/licenses/by/4.0/" target="_blank" class="text-muted small">Creative Commons Attribution 4.0 International License</a> <div id="copy" class="mt-2">© 2024 World Academy of Science, Engineering and Technology</div> </div> </footer> <a href="javascript:" id="return-to-top"><i class="fas fa-arrow-up"></i></a> <div class="modal" id="modal-template"> <div class="modal-dialog"> <div class="modal-content"> <div class="row m-0 mt-1"> <div class="col-md-12"> <button type="button" class="close" data-dismiss="modal" aria-label="Close"><span aria-hidden="true">×</span></button> </div> </div> <div class="modal-body"></div> </div> </div> </div> <script src="https://cdn.waset.org/static/plugins/jquery-3.3.1.min.js"></script> <script src="https://cdn.waset.org/static/plugins/bootstrap-4.2.1/js/bootstrap.bundle.min.js"></script> <script src="https://cdn.waset.org/static/js/site.js?v=150220211556"></script> <script> jQuery(document).ready(function() { /*jQuery.get("https://publications.waset.org/xhr/user-menu", function (response) { jQuery('#mainNavMenu').append(response); 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Search results for: rock-salt