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
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
Volume128Pages:302-309
AbstractThe 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.
description.department[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
KeywordLocal Lattice Distortion Formation Enthalpy Elastic Constant Special Quasi-random Structure (Sqs) Cu-au Alloys
Subject AreaMaterials Science, Multidisciplinary
Funding OrganizationMinistry 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
Indexed BySCI
Language英语
WOS IDWOS:000391022600033
Citation statistics
Cited Times:11[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/78291
Collection中国科学院金属研究所
Corresponding AuthorTian, LY (reprint author), Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
Recommended Citation
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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Tian, Li-Yun]'s Articles
[Ye, Li-Hua]'s Articles
[Hu, Qing-Miao]'s Articles
Baidu academic
Similar articles in Baidu academic
[Tian, Li-Yun]'s Articles
[Ye, Li-Hua]'s Articles
[Hu, Qing-Miao]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Tian, Li-Yun]'s Articles
[Ye, Li-Hua]'s Articles
[Hu, Qing-Miao]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.