Atomistic simulations of the bulk effects of Mg on the cohesion of the Ni3Al-x at.% Mg grain boundary

doi:10.1016/j.matlet.2003.10.040

IMR OpenIR

	Atomistic simulations of the bulk effects of Mg on the cohesion of the Ni3Al-x at.% Mg grain boundary
	Zheng, LP ; Wang, TT ; Zhang, HY ; Gu, JH ; Li, DX ; Jiang, BY ; Liu, XH
通讯作者	Zheng, LP(wangtt@sinr.ac.cn)
	2004-03-01
发表期刊	MATERIALS LETTERS
ISSN	0167-577X
卷号	58 期号:9 页码:1475-1480
摘要	Monte Carlo simulation with the energetics described by the embedded atom method (EAM) has been employed to calculate not only grain boundary concentration profiles of Ni, Mg and Al, but also dependence of the grain boundary cohesion on the Mg bulk concentration, for the Ni3Al-x at.% Mg (100%Ni\100%Ni)[001]/Sigma5(210)/36.87degrees grain boundary, at equilibrium. We suggest that the bulk effects of Mg on the grain boundary include the primarily positive effect on the Ni enrichment at the grain boundary, i.e. the Mg atoms induce Ni atoms to substitute into Al sites, the secondarily positive effect on it, i.e. the Mg atoms substitute into Al sites, and the negative effect on it, i.e. the Mg atoms substitute into Ni sites. For the Ni3Al-x at.% Mg grain boundary, at the equilibrium, the calculations show that when x (the Mg bulk concentration) increases from 0.1 to 0.5, the Mg enrichment increases, both the Ni enrichment and the Al depletion maximizes at x = 0.2. The calculations also show the best cohesion of the grain boundary at x = 0.2. (C) 2003 Elsevier B.V. All rights reserved.
关键词	grain boundary concentrations inducing and segregating species bulk effects
DOI	10.1016/j.matlet.2003.10.040
收录类别	SCI
语种	英语
WOS研究方向	Materials Science ; Physics
WOS类目	Materials Science, Multidisciplinary ; Physics, Applied
WOS记录号	WOS:000189131800017
出版者	ELSEVIER SCIENCE BV
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/82012
通讯作者	Zheng, LP
作者单位	1.Chinese Acad Sci, Shanghai Inst Nucl Res, Shanghai 201800, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 4.Chinese Acad Sci, Shanghai Inst Met, Ion Beam Lab, Shanghai 200050, Peoples R China
推荐引用方式 GB/T 7714	Zheng, LP,Wang, TT,Zhang, HY,et al. Atomistic simulations of the bulk effects of Mg on the cohesion of the Ni3Al-x at.% Mg grain boundary[J]. MATERIALS LETTERS,2004,58(9):1475-1480.
APA	Zheng, LP.,Wang, TT.,Zhang, HY.,Gu, JH.,Li, DX.,...&Liu, XH.(2004).Atomistic simulations of the bulk effects of Mg on the cohesion of the Ni3Al-x at.% Mg grain boundary.MATERIALS LETTERS,58(9),1475-1480.
MLA	Zheng, LP,et al."Atomistic simulations of the bulk effects of Mg on the cohesion of the Ni3Al-x at.% Mg grain boundary".MATERIALS LETTERS 58.9(2004):1475-1480.