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| First-principles study of solute-vacancy binding in Cu | |
| Wang, YF; Gao, HY; Han, YF; Dai, YB; Bian, FG; Wang, J; Sun, BD; gaohaiyan@sjtu.edu.cn | |
| 2014 | |
| Source Publication | JOURNAL OF ALLOYS AND COMPOUNDS
 |
| ISSN | 0925-8388 |
| Volume | 608Pages:334—337 |
| Abstract | 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. |
| Keyword | Augmented-wave Method Ultrasoft Pseudopotentials Alloys Energy Ag Diffusion Copper Al |
| Indexed By | SCI |
| Language | 英语 |
| WOS ID | WOS:000336602000055 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.sinap.ac.cn/handle/331007/14144 |
| Collection | 中科院上海应用物理研究所2011-2020年 |
| Corresponding Author | gaohaiyan@sjtu.edu.cn |
| Recommended Citation 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.,...&gaohaiyan@sjtu.edu.cn.(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. |
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| First-principles stu（342KB） | 开放获取 | CC BY-NC-SA | View Download | |||
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