CPA descriptions of random Cu-Au alloys in comparison with SQS approach
文献类型：期刊论文
| 作者 | Tian, Li-Yun ; Ye, Li-Hua ; Hu, Qing-Miao ; Lu, Song ; Zhao, Jijun ; Vitos, Levente |
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2017-02-15 |
| 卷号 | 128页码:302-309 |
| 关键词 | Local lattice distortion Formation enthalpy Elastic constant Special quasi-random structure (SQS) Cu-Au alloys |
| ISSN号 | 0927-0256 |
| 通讯作者 | Tian, LY (reprint author), Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden. |
| 中文摘要 | 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. |
| 学科主题 | Materials Science, Multidisciplinary |
| 收录类别 | SCI |
| 资助信息 | 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 |
| 语种 | 英语 |
| 公开日期 | 2017-08-17 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/78291]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 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,&Vitos, Levente.(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. |
入库方式： OAI收割
来源：金属研究所
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