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.