Structural, Elastic and Mechanical Properties of Cubic Perovskite Materials

<!DOCTYPE html> <html lang="en" xml:lang="en"> <head> <meta charset="utf-8"> <meta name="viewport" content="width=device-width, initial-scale=1.0"> <title> Structural, Elastic and Mechanical Properties of Cubic Perovskite Materials | Archives of Advanced Engineering Science </title> <link rel="icon" href="https://ojs.bonviewpress.com/public/journals/11/favicon_en_US.png"> <meta name="generator" content="Open Journal Systems 3.4.0.7"> <meta name="gs_meta_revision" content="1.1"/> <meta name="citation_journal_title" content="Archives of Advanced Engineering Science"/> <meta name="citation_journal_abbrev" content="AAES"/> <meta name="citation_issn" content="2972-4325"/> <meta name="citation_author" content="Nazia Erum"/> <meta name="citation_author_institution" content="Institute of Physics, Bahauddin Zakariya Univeristy, Pakistan"/> <meta name="citation_author" content="Javed Ahmad"/> <meta name="citation_author_institution" content="Institute of Physics, Bahauddin Zakariya Univeristy, Pakistan"/> <meta name="citation_title" content="Structural, Elastic and Mechanical Properties of Cubic Perovskite Materials"/> <meta name="citation_language" content="en"/> <meta name="citation_date" content="2024"/> <meta name="citation_volume" content="2"/> <meta name="citation_issue" content="1"/> <meta name="citation_firstpage" content="24"/> <meta name="citation_lastpage" content="29"/> <meta name="citation_doi" content="10.47852/bonviewAAES3202944"/> <meta name="citation_abstract_html_url" content="https://ojs.bonviewpress.com/index.php/AAES/article/view/944"/> <meta name="citation_abstract" xml:lang="en" content="In this manuscript, theoretical work has been done on series of cubic perovskites RbVF3, RbMnF3, RbFeF3, RbCoF3, RbNiF3, RbCuF3, and RbZnF3. The main focus is on to compute structural, elastic and mechanical properties of cubic materials. All subjected computational results are collected by using Linearized Augmented Plane Wave (FP-LAPW) method using Density Function Theory (DFT). The calculated structural parameters including initial geometry optimization, energy minimization calculations, and total energy values reasonably agree with the previous work. The elastic properties contain C11聽(for length), C12聽(for volume) and C44聽(for shape). These constants are used for calculations of different parameters to discuss mechanical properties. The results show that series of RbMF3聽(V, Mn, Fe, Co, Ni, Cu and Zn) contains metallic bonding and anisotropic behavior. The temperature increases from RbVF3聽to RbZnF3.These materials are ductile by nature. However, among all materials, RbZnF3聽is the hardest material and also contains highest melting temperature. Hence by calculating these useful elasto-mechanical results they can be applicable in various devices for technological benefits so the current investigation signifies that these calculations provide a baseline for new researchers to establish further work. 聽 Received: 7 April 2023 | Revised: 30 May 2023 | Accepted: 2 June 2023 聽 Conflicts of Interest The authors declare that they have no conflicts of interest to this work. 聽 Data Availability Statement Data sharing is not applicable to this article as no new data were created or analyzed in this study."/> <meta name="citation_keywords" xml:lang="en" content="perovskite compounds"/> <meta name="citation_keywords" xml:lang="en" content="first-principles study"/> <meta name="citation_keywords" xml:lang="en" content="elastic property"/> <meta name="citation_keywords" xml:lang="en" content="modified Becke-Johnson (mBJ) potential "/> <meta name="citation_pdf_url" content="https://ojs.bonviewpress.com/index.php/AAES/article/download/944/495"/> <link rel="schema.DC" href="http://purl.org/dc/elements/1.1/" /> <meta name="DC.Creator.PersonalName" content="Nazia Erum"/> <meta name="DC.Creator.PersonalName" content="Javed Ahmad"/> <meta name="DC.Date.created" scheme="ISO8601" content="2023-06-05"/> <meta name="DC.Date.dateSubmitted" scheme="ISO8601" content="2023-04-06"/> <meta name="DC.Date.issued" scheme="ISO8601" content="2024-01-30"/> <meta name="DC.Date.modified" scheme="ISO8601" content="2024-12-17"/> <meta name="DC.Description" xml:lang="en" content="In this manuscript, theoretical work has been done on series of cubic perovskites RbVF3, RbMnF3, RbFeF3, RbCoF3, RbNiF3, RbCuF3, and RbZnF3. The main focus is on to compute structural, elastic and mechanical properties of cubic materials. All subjected computational results are collected by using Linearized Augmented Plane Wave (FP-LAPW) method using Density Function Theory (DFT). The calculated structural parameters including initial geometry optimization, energy minimization calculations, and total energy values reasonably agree with the previous work. The elastic properties contain C11聽(for length), C12聽(for volume) and C44聽(for shape). These constants are used for calculations of different parameters to discuss mechanical properties. The results show that series of RbMF3聽(V, Mn, Fe, Co, Ni, Cu and Zn) contains metallic bonding and anisotropic behavior. The temperature increases from RbVF3聽to RbZnF3.These materials are ductile by nature. However, among all materials, RbZnF3聽is the hardest material and also contains highest melting temperature. Hence by calculating these useful elasto-mechanical results they can be applicable in various devices for technological benefits so the current investigation signifies that these calculations provide a baseline for new researchers to establish further work. 聽 Received: 7 April 2023 | Revised: 30 May 2023 | Accepted: 2 June 2023 聽 Conflicts of Interest The authors declare that they have no conflicts of interest to this work. 聽 Data Availability Statement Data sharing is not applicable to this article as no new data were created or analyzed in this study."/> <meta name="DC.Format" scheme="IMT" content="application/pdf"/> <meta name="DC.Identifier" content="944"/> <meta name="DC.Identifier.pageNumber" content="24-29"/> <meta name="DC.Identifier.DOI" content="10.47852/bonviewAAES3202944"/> <meta name="DC.Identifier.URI" content="https://ojs.bonviewpress.com/index.php/AAES/article/view/944"/> <meta name="DC.Language" scheme="ISO639-1" content="en"/> <meta name="DC.Rights" content="Copyright 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</li> </ul> </div> </nav> </div> </header> <div class="pkp_structure_content has_sidebar"> <div class="pkp_structure_main" role="main"> <a id="pkp_content_main"></a> <div class="page page_article"> <nav class="cmp_breadcrumbs" role="navigation" aria-label="You are here:"> <ol> <li> <a href="https://ojs.bonviewpress.com/index.php/AAES/index"> Home </a> <span class="separator">/</span> </li> <li> <a href="https://ojs.bonviewpress.com/index.php/AAES/issue/archive"> Archives </a> <span class="separator">/</span> </li> <li> <a href="https://ojs.bonviewpress.com/index.php/AAES/issue/view/72"> Vol. 2 No. 1 (2024) </a> <span class="separator">/</span> </li> <li class="current" aria-current="page"> <span aria-current="page"> Research Articles </span> </li> </ol> </nav> <article class="obj_article_details"> <h1 class="page_title"> Structural, Elastic and Mechanical Properties of Cubic Perovskite Materials </h1> <div class="row"> <div class="main_entry"> <section class="item authors"> <h2 class="pkp_screen_reader">Authors</h2> <ul class="authors"> <li> <span class="name"> Nazia Erum </span> <span class="affiliation"> Institute of Physics, Bahauddin Zakariya Univeristy, Pakistan </span> </li> <li> <span class="name"> Javed Ahmad </span> <span class="affiliation"> Institute of Physics, Bahauddin Zakariya Univeristy, Pakistan </span> </li> </ul> </section> <section class="item doi"> <h2 class="label"> DOI: </h2> <span class="value"> <a href="https://doi.org/10.47852/bonviewAAES3202944"> https://doi.org/10.47852/bonviewAAES3202944 </a> </span> </section> <section class="item keywords"> <h2 class="label"> Keywords: </h2> <span class="value"> perovskite compounds, first-principles study, elastic property, modified Becke-Johnson (mBJ) potential </span> </section> <section class="item abstract"> <h2 class="label">Abstract</h2> <p>In this manuscript, theoretical work has been done on series of cubic perovskites RbVF<sub>3</sub>, RbMnF<sub>3</sub>, RbFeF<sub>3</sub>, RbCoF<sub>3</sub>, RbNiF<sub>3</sub>, RbCuF<sub>3</sub>, and RbZnF<sub>3</sub>. The main focus is on to compute structural, elastic and mechanical properties of cubic materials. All subjected computational results are collected by using Linearized Augmented Plane Wave (FP-LAPW) method using Density Function Theory (DFT). The calculated structural parameters including initial geometry optimization, energy minimization calculations, and total energy values reasonably agree with the previous work. The elastic properties contain C<sub>11</sub>聽(for length), C<sub>12</sub>聽(for volume) and C<sub>44</sub>聽(for shape). These constants are used for calculations of different parameters to discuss mechanical properties. The results show that series of RbMF<sub>3</sub>聽(V, Mn, Fe, Co, Ni, Cu and Zn) contains metallic bonding and anisotropic behavior. The temperature increases from RbVF<sub>3</sub>聽to RbZnF<sub>3</sub>.These materials are ductile by nature. However, among all materials, RbZnF<sub>3</sub>聽is the hardest material and also contains highest melting temperature. Hence by calculating these useful elasto-mechanical results they can be applicable in various devices for technological benefits so the current investigation signifies that these calculations provide a baseline for new researchers to establish further work.</p> <p>聽</p> <p><strong>Received:</strong> 7 April 2023 | <strong>Revised:</strong> 30 May 2023 | <strong>Accepted:</strong> 2 June 2023</p> <p>聽</p> <p><strong>Conflicts of Interest </strong></p> <p>The authors declare that they have no conflicts of interest to this work.</p> <p>聽</p> <p><strong>Data Availability Statement</strong></p> <p>Data sharing is not applicable to this article as no new data were created or analyzed in this study.</p> </section> <br /><div class="separator"></div><div class="item abstract" id="trendmd-suggestions"></div><script defer src='//js.trendmd.com/trendmd.min.js' data-trendmdconfig='{"website_id":"89270", "element":"#trendmd-suggestions"}'></script> </div> <div class="entry_details"> <div class="item cover_image"> <div class="sub_item"> <a href="https://ojs.bonviewpress.com/index.php/AAES/issue/view/72"> <img src="https://ojs.bonviewpress.com/public/journals/11/cover_issue_72_en_US.png" alt=""> </a> </div> </div> <div class="item galleys"> <h2 class="pkp_screen_reader"> Downloads </h2> <ul class="value galleys_links"> <li> <a class="obj_galley_link pdf" href="https://ojs.bonviewpress.com/index.php/AAES/article/view/944/495"> PDF </a> </li> </ul> </div> <div class="item published"> <section class="sub_item"> <h2 class="label"> Published </h2> <div class="value"> <span>2023-06-05</span> </div> </section> </div> <div class="item issue"> <section class="sub_item"> <h2 class="label"> Issue </h2> <div class="value"> <a class="title" href="https://ojs.bonviewpress.com/index.php/AAES/issue/view/72"> Vol. 2 No. 1 (2024) </a> </div> </section> <section class="sub_item"> <h2 class="label"> Section </h2> <div class="value"> Research Articles </div> </section> </div> <div class="item copyright"> <h2 class="label"> License </h2> <p>Copyright (c) 2023 Authors</p> <a rel="license" href="https://creativecommons.org/licenses/by/4.0/"><img alt="Creative Commons License" src="//i.creativecommons.org/l/by/4.0/88x31.png" /></a><p>This work is licensed under a <a rel="license" href="https://creativecommons.org/licenses/by/4.0/">Creative Commons Attribution 4.0 International License</a>.</p> </div> <div class="item citation"> <section class="sub_item citation_display"> <h2 class="label"> How to Cite </h2> <div class="value"> <div id="citationOutput" role="region" aria-live="polite"> <div class="csl-bib-body"> <div class="csl-entry">Erum, N., & Ahmad, J. 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Structural, Elastic and Mechanical Properties of Cubic Perovskite Materials | Archives of Advanced Engineering Science