CPA descriptions of random Cu-Au alloys in comparison with SQS approach

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
ISSN	0927-0256
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
WOS记录号	WOS:000391022600033
引用统计	被引频次：21[WOS] [WOS记录] [WOS相关记录]
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.