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

被引：24
作者：
Tian, Li-Yun [1 ,2 ]
Ye, Li-Hua [3 ]
Hu, Qing-Miao [3 ]
Lu, Song [1 ]
Zhao, Jijun [2 ]
Vitos, Levente [1 ,4 ,5 ]
机构：
[1] Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden
[2] Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Ion & Electron Beams, Dalian 116024, Peoples R China
[3] Chinese Acad Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Peoples R China
[4] Uppsala Univ, Div Mat Theory, Dept Phys & Astron, Box 516, SE-75121 Uppsala, Sweden
[5] Wigner Res Ctr Phys, Res Inst Solid State Phys & Opt, POB 49, H-1525 Budapest, Hungary
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2017年 / 128卷
基金：
匈牙利科学研究基金会; 瑞典研究理事会;
关键词：
Local lattice distortion; Formation enthalpy; Elastic constant; Special quasi-random structure (SQS); Cu-Au alloys; TOTAL-ENERGY CALCULATIONS; COHERENT-POTENTIAL APPROXIMATION; GROUND-STATE PROPERTIES; QUASI-RANDOM STRUCTURES; WAVE BASIS-SET; X-RAY; METALS; HEATS; MODEL; AG;
D O I：
10.1016/j.commatsci.2016.11.045
中图分类号：
T [工业技术];
学科分类号：
08 ;
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.
引用
收藏
页码：302 / 309
页数：8
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