First-principles study of vacancy formation and migration in clean and Re-doped gamma '-Ni(3)Al

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	First-principles study of vacancy formation and migration in clean and Re-doped gamma '-Ni(3)Al
	X. Zhang ; C. Y. Wang
刊名	Acta Materialia
	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	://WOS:000263695300024
公开日期	2012-04-13
内容类型	期刊论文
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.