First-principles study of solute-vacancy binding in Cu
文献类型：期刊论文
| 作者 | Wang, YF ; Gao, HY ; Han, YF ; Dai, YB ; Bian, FG ; Wang, J ; Sun, BD |
| 刊名 | JOURNAL OF ALLOYS AND COMPOUNDS
 |
| 出版日期 | 2014 |
| 卷号 | 608页码:334—337 |
| 关键词 | AUGMENTED-WAVE METHOD ULTRASOFT PSEUDOPOTENTIALS ALLOYS ENERGY AG DIFFUSION COPPER AL |
| ISSN号 | 0925-8388 |
| 通讯作者 | gaohaiyan@sjtu.edu.cn |
| 英文摘要 | Solute-vacancy binding is a key quantity in understanding diffusion kinetics, and may also have a considerable impact on the hardening response in Cu alloys. However, the binding energies between solute atoms and vacancies in Cu are largely unknown and difficult to measure accurately. A large database of solute-vacancy binding energies in Cu from first-principles calculations based on density functional theory was presented in the paper. The trends in the binding energies in terms of super cell size, solutes size and magnetic moments are analyzed. The calculated binding energies agree well with experimental measurements available. (C) 2014 Elsevier B.V. All rights reserved. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000336602000055 |
| 公开日期 | 2015-03-13 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/14144]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 推荐引用方式 GB/T 7714 | Wang, YF,Gao, HY,Han, YF,et al. First-principles study of solute-vacancy binding in Cu[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2014,608:334—337. |
| APA | Wang, YF.,Gao, HY.,Han, YF.,Dai, YB.,Bian, FG.,...&Sun, BD.(2014).First-principles study of solute-vacancy binding in Cu.JOURNAL OF ALLOYS AND COMPOUNDS,608,334—337. |
| MLA | Wang, YF,et al."First-principles study of solute-vacancy binding in Cu".JOURNAL OF ALLOYS AND COMPOUNDS 608(2014):334—337. |
入库方式： OAI收割
来源：上海应用物理研究所
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