IMR OpenIR
CPA descriptions of random Cu-Au alloys in comparison with SQS approach
Tian, Li-Yun; Ye, Li-Hua; Hu, Qing-Miao; Lu, Song; Zhao, Jijun; Vitos, Levente; Tian, LY (reprint author), Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
2017-02-15
发表期刊COMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
卷号128页码:302-309
摘要The lattice constant, formation enthalpy, and elastic parameters of Cu1-xAux (0 <= x <= 1) alloys in the face centered cubic crystallographic phase are investigated by using the first-principles exact muffin-tin orbitals and plane-wave pseudopotential methods in order to explore the effect of alloying with special focus on the impact of local lattice distortion (LLD) on the above properties. The compositional disorder is treated within the framework of the coherent potential approximation (CPA) and the special quasi-random structure (SQS) scheme. Calculations based on SQS and CPA show that, while LLD lowers significantly the formation enthalpy of Cu1-xAux due to the large size mismatch between Cu and Au atoms, it has negligible influence on the lattice constants and elastic parameters. These findings confirm the reliability of CPA for computing the enthalpy changes upon isotropic and unisotropic lattice distortions in disordered alloys with sizable atomic size differences. (C) 2016 Elsevier B. V. All rights reserved.; The lattice constant, formation enthalpy, and elastic parameters of Cu1-xAux (0 <= x <= 1) alloys in the face centered cubic crystallographic phase are investigated by using the first-principles exact muffin-tin orbitals and plane-wave pseudopotential methods in order to explore the effect of alloying with special focus on the impact of local lattice distortion (LLD) on the above properties. The compositional disorder is treated within the framework of the coherent potential approximation (CPA) and the special quasi-random structure (SQS) scheme. Calculations based on SQS and CPA show that, while LLD lowers significantly the formation enthalpy of Cu1-xAux due to the large size mismatch between Cu and Au atoms, it has negligible influence on the lattice constants and elastic parameters. These findings confirm the reliability of CPA for computing the enthalpy changes upon isotropic and unisotropic lattice distortions in disordered alloys with sizable atomic size differences. (C) 2016 Elsevier B. V. All rights reserved.
部门归属[tian, li-yun ; lu, song ; vitos, levente] royal inst technol, dept mat sci & engn, appl mat phys, se-10044 stockholm, sweden ; [tian, li-yun ; zhao, jijun] dalian univ technol, minist educ, key lab mat modificat laser ion & electron beams, dalian 116024, peoples r china ; [ye, li-hua ; hu, qing-miao] chinese acad sci, inst met res, 72 wenhua rd, shenyang 110016, peoples r china ; [vitos, levente] uppsala univ, div mat theory, dept phys & astron, box 516, se-75121 uppsala, sweden ; [vitos, levente] wigner res ctr phys, res inst solid state phys & opt, pob 49, h-1525 budapest, hungary
关键词Local Lattice Distortion Formation Enthalpy Elastic Constant Special Quasi-random Structure (Sqs) Cu-au Alloys
学科领域Materials Science, Multidisciplinary
资助者Ministry of Science and Technology of China [2014CB644001]; Nature and Science Foundation of China [51171187, 51271181]; Swedish Research Council; Swedish Foundation for Strategic Research; Carl Tryggers Foundation; Swedish Foundation for International Cooperation in Research and Higher Education; Hungarian Scientific Research Fund [OTKA 109570]; China Scholarship Council
收录类别SCI
语种英语
文献类型期刊论文
条目标识符http://ir.imr.ac.cn/handle/321006/78291
专题中国科学院金属研究所
通讯作者Tian, LY (reprint author), Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
推荐引用方式
GB/T 7714
Tian, Li-Yun,Ye, Li-Hua,Hu, Qing-Miao,et al. CPA descriptions of random Cu-Au alloys in comparison with SQS approach[J]. COMPUTATIONAL MATERIALS SCIENCE,2017,128:302-309.
APA Tian, Li-Yun.,Ye, Li-Hua.,Hu, Qing-Miao.,Lu, Song.,Zhao, Jijun.,...&Tian, LY .(2017).CPA descriptions of random Cu-Au alloys in comparison with SQS approach.COMPUTATIONAL MATERIALS SCIENCE,128,302-309.
MLA Tian, Li-Yun,et al."CPA descriptions of random Cu-Au alloys in comparison with SQS approach".COMPUTATIONAL MATERIALS SCIENCE 128(2017):302-309.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Tian, Li-Yun]的文章
[Ye, Li-Hua]的文章
[Hu, Qing-Miao]的文章
百度学术
百度学术中相似的文章
[Tian, Li-Yun]的文章
[Ye, Li-Hua]的文章
[Hu, Qing-Miao]的文章
必应学术
必应学术中相似的文章
[Tian, Li-Yun]的文章
[Ye, Li-Hua]的文章
[Hu, Qing-Miao]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。