Unveiling ductile, rare-earth-free structural materials: A DFT exploration of MnTi and MnZr

Mohammed Benaissa, M. Bouchaour, Laarej Merad, N. Maloufi, Hayet Si Abdelkader, Mustafa Bayram, Ruqayyah Haider Ghani, Muataz S. Alhassan, Younes Menni
{"title":"Unveiling ductile, rare-earth-free structural materials: A DFT exploration of MnTi and MnZr","authors":"Mohammed Benaissa, M. Bouchaour, Laarej Merad, N. Maloufi, Hayet Si Abdelkader, Mustafa Bayram, Ruqayyah Haider Ghani, Muataz S. Alhassan, Younes Menni","doi":"10.1142/s0217984924503743","DOIUrl":null,"url":null,"abstract":"This paper presents a theoretical exploration of the electronic, structural, and mechanical attributes inherent in three rare-earth-free intermetallic compounds, namely, MnTi, MnZr, and MnHf. Employing density functional theory (DFT) calculations with the Implementation of projector augmented wave (PAW); our investigation adopts the supercell approach to meticulously determine the structural and mechanical properties of these materials. The findings reveal that MnTi and MnZr exhibit intrinsic ductility, positioning them as viable contenders for applications demanding high-strength structures. In contrast, MnHf demonstrates mechanical instability. This study provides promising insights into the mechanical characteristics of MnTi and MnZr, underscoring their potential as sustainable structural materials, given the abundance and non-toxic nature of their constituents. The research findings presented herein contribute to the understanding of rare-earth-free intermetallics, offering valuable information for applications in materials science and engineering.","PeriodicalId":503716,"journal":{"name":"Modern Physics Letters B","volume":"109 29","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2024-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Modern Physics Letters B","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1142/s0217984924503743","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0

Abstract

This paper presents a theoretical exploration of the electronic, structural, and mechanical attributes inherent in three rare-earth-free intermetallic compounds, namely, MnTi, MnZr, and MnHf. Employing density functional theory (DFT) calculations with the Implementation of projector augmented wave (PAW); our investigation adopts the supercell approach to meticulously determine the structural and mechanical properties of these materials. The findings reveal that MnTi and MnZr exhibit intrinsic ductility, positioning them as viable contenders for applications demanding high-strength structures. In contrast, MnHf demonstrates mechanical instability. This study provides promising insights into the mechanical characteristics of MnTi and MnZr, underscoring their potential as sustainable structural materials, given the abundance and non-toxic nature of their constituents. The research findings presented herein contribute to the understanding of rare-earth-free intermetallics, offering valuable information for applications in materials science and engineering.
揭开无稀土韧性结构材料的神秘面纱:锰钛和锰锌的 DFT 探索
本文从理论上探讨了三种无稀土金属间化合物(即锰钛、锰锌和锰铪)固有的电子、结构和机械属性。通过采用投影增强波(PAW)进行密度泛函理论(DFT)计算,我们的研究采用了超电池方法,细致地确定了这些材料的结构和力学性能。研究结果表明,锰钛和锰锌表现出固有的延展性,使它们成为需要高强度结构的应用领域的有力竞争者。相比之下,MnHf 则表现出机械不稳定性。这项研究为了解锰钛和锰锌的机械特性提供了前景广阔的视角,并强调了它们作为可持续结构材料的潜力,因为它们的成分丰富且无毒。本文介绍的研究成果有助于人们了解无稀土金属间化合物,为材料科学和工程学的应用提供了宝贵的信息。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 求助全文
来源期刊
自引率
0.00%
发文量
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信