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

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	Atomistic simulations of the bulk effects of Mg on the cohesion of the Ni3Al-x at.% Mg grain boundary
	L. P. Zheng; T. T. Wang; H. Y. Zhang; J. H. Gu; D. X. Li; B. Y. Jiang; X. H. Liu
	2004
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.
部门归属	chinese acad sci, shanghai inst nucl res, shanghai 201800, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. chinese acad sci, shanghai inst met, ion beam lab, shanghai 200050, peoples r china.;zheng, lp (reprint author), chinese acad sci, shanghai inst nucl res, pob 800-204, shanghai 201800, peoples r china;wangtt@sinr.ac.cn
关键词	Grain Boundary Concentrations Inducing And Segregating Species Bulk Effects Boron Segregation
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WOS记录号	WOS:000189131800017
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/35751
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. P. Zheng,T. T. Wang,H. Y. Zhang,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	L. P. Zheng.,T. T. Wang.,H. Y. Zhang.,J. H. Gu.,D. X. Li.,...&X. H. Liu.(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	L. P. Zheng,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.