{"title":"Effect of alloying elements (Ni, Co, Cr, and Sn) on the mechanical properties of W–Cu alloy system predicted from first principles","authors":"Zengye Ning, Xiuqing Li, Shizhong Wei, Jingkun Liang, Jie Wu, Xinyu Zhang, Haiyang Pei, Liujie Xu, Yucheng Zhou","doi":"10.1007/s10853-024-10300-8","DOIUrl":null,"url":null,"abstract":"<div><p>In order to explore the reasons for the influence of alloying element X (X = Ni, Co, Cr, and Sn) on the strength, hardness and toughness of W–Cu alloy, this paper calculated the elastic constants and electronic structures of W–Cu alloy and W–X–Cu alloy based on first principles, and quantitatively evaluated the influence of alloying element X on the strength, hardness and toughness of W–Cu alloy from the atomic level. The results show that the W–Ni–Cu alloy system has the best strength and hardness when the doped content of Ni is 3.125%, and the alloy system has the best stiffness when the doped content of Cr is 12.5%. The electronic structure analysis shows that the charge density of Ni-3<i>d</i>, Co-3<i>d</i>, Cr-3<i>d</i> and Sn-5p orbitals increases with the increase of alloyed element doping ratio. Alloyed atom doping generates new chemical bonds in the system, and weakens the hybridization between Cu 3<i>d</i> and W 5<i>d</i> orbitals, thus affecting the bonding strength of W–Cu bonds. W–X bond is always a strong covalent bond, which can make up for the weakening of W–Cu bond to a certain extent. W–Cu bond and W–X bond jointly determine the strength and hardness of the system. Alloying atom X also changes the electron distribution on the 3<i>d</i> and 4 s orbitals of Cu atom, resulting in changes in the charge density between neighboring Cu atoms, which affects the toughness of the material system.</p></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":null,"pages":null},"PeriodicalIF":3.5000,"publicationDate":"2024-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Materials Science","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.1007/s10853-024-10300-8","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
In order to explore the reasons for the influence of alloying element X (X = Ni, Co, Cr, and Sn) on the strength, hardness and toughness of W–Cu alloy, this paper calculated the elastic constants and electronic structures of W–Cu alloy and W–X–Cu alloy based on first principles, and quantitatively evaluated the influence of alloying element X on the strength, hardness and toughness of W–Cu alloy from the atomic level. The results show that the W–Ni–Cu alloy system has the best strength and hardness when the doped content of Ni is 3.125%, and the alloy system has the best stiffness when the doped content of Cr is 12.5%. The electronic structure analysis shows that the charge density of Ni-3d, Co-3d, Cr-3d and Sn-5p orbitals increases with the increase of alloyed element doping ratio. Alloyed atom doping generates new chemical bonds in the system, and weakens the hybridization between Cu 3d and W 5d orbitals, thus affecting the bonding strength of W–Cu bonds. W–X bond is always a strong covalent bond, which can make up for the weakening of W–Cu bond to a certain extent. W–Cu bond and W–X bond jointly determine the strength and hardness of the system. Alloying atom X also changes the electron distribution on the 3d and 4 s orbitals of Cu atom, resulting in changes in the charge density between neighboring Cu atoms, which affects the toughness of the material system.
期刊介绍:
The Journal of Materials Science publishes reviews, full-length papers, and short Communications recording original research results on, or techniques for studying the relationship between structure, properties, and uses of materials. The subjects are seen from international and interdisciplinary perspectives covering areas including metals, ceramics, glasses, polymers, electrical materials, composite materials, fibers, nanostructured materials, nanocomposites, and biological and biomedical materials. The Journal of Materials Science is now firmly established as the leading source of primary communication for scientists investigating the structure and properties of all engineering materials.