First-principles study of vacancy formation and migration in clean and Re-doped gamma '-Ni(3)Al
文献类型：期刊论文
| 作者 | X. Zhang ; C. Y. Wang |
| 刊名 | Acta Materialia
 |
| 出版日期 | 2009 |
| 卷号 | 57期号:1页码:224-231 |
| 关键词 | Nickel alloys Bulk diffusion Vacancies Ab initio electron theory augmented-wave method molecular-dynamics order relaxation self-diffusion ni3al defect energies mechanism kinetics points |
| ISSN号 | 1359-6454 |
| 中文摘要 | Using density functional theory Calculations in conjunction with the climbing images nudged elastic band method, we studied the vacancy formation and migration in clean and Re-doped Ni(3)Al. Both the chemical potential of the species and the magnetic effect are considered to determine the vacancy formation energy. We also simulated the vacancy migration in a complete set of migration paths. The evaluated vacancy formation energy and activation energy for the motion of vacancy compared well with the experimental results. Also, the obtained migration ways for the diffusion of Ni and Al atoms are consistent with previous theoretical predictions and experimental observations. Magnetism is found to influence both the vacancy formation and migration. Our results reveal that Re doping can inhibit the formation of Ni vacancies but facilitate the formation of Al vacancies, and can also inhibit the migration of neighboring vacancies. While the doped Re atom on the At site is stable, the Re atom on the Ni site can diffuse within the Ni-sublattice mediated by Ni vacancies. (C) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32573]  |
| 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 | X. Zhang,C. Y. Wang. First-principles study of vacancy formation and migration in clean and Re-doped gamma '-Ni(3)Al[J]. Acta Materialia,2009,57(1):224-231. |
| APA | X. Zhang,&C. Y. Wang.(2009).First-principles study of vacancy formation and migration in clean and Re-doped gamma '-Ni(3)Al.Acta Materialia,57(1),224-231. |
| MLA | X. Zhang,et al."First-principles study of vacancy formation and migration in clean and Re-doped gamma '-Ni(3)Al".Acta Materialia 57.1(2009):224-231. |
入库方式： OAI收割
来源：金属研究所
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