Monte Carlo simulation study of the bulk effects of boron on the Ni3Al-x at.% B grain boundary

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	Monte Carlo simulation study of the bulk effects of boron on the Ni3Al-x at.% B grain boundary
	L. P. Zheng; D. X. Li; Z. Y. Zhu; W. Z. Jiang; B. Y. Jiang; X. H. Liu
	2002
发表期刊	Materials Letters
ISSN	0167-577X
卷号	56 期号:1-2 页码:65-70
摘要	The embedded atom method (EAM) has been used to calculate boundary concentration distributions of Ni, Al, and B, and B probabilities in the "interstitial" and the "substitutional" sites, at the Ni3Al-x at.% B (100% Ni/100% Ni) [001]/Sigma5(210)/36.87degrees grain boundary at the equilibrium. It has been proposed by us that the bulk effects of B on the grain boundary include the main effect, that is, the B atoms induce Ni atoms to substitute into Al sites, and the sub-effect, that is, the B atoms substitute into Ni sites. In this work, it is found that at as x increases from 0.1 to 1.0, the B probability in the "interstitial" sites decreases from 97.3% to 38.8%, while that in the "substitutional" sites increases from 2.7% to 61.2%. It is also found that owing to combination of the main effect and the sub-effect, corresponding to B enrichment increasing, the Ni enrichment and the Al depletion become more and more obvious when x increases from 0.1 to 0.5. Then, corresponding to B enrichment decreasing, the Ni enrichment and the Al depletion also become more and more obvious when x decreases from 0.9 to 0.5. Thus, between low (x = 0.1) and high (x = 0.9) B bulk concentrations, there is a B bulk concentration (x = 0.5), at which the Ni enrichment and the Al depletion become the most obvious, and Ni is approximately saturated. (C) 2002 Elsevier Science 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 0110015, peoples r china. chinese acad sci, inst met res, lab atom imaging solid, shenyang 110015, 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
关键词	Grain Boundary Concentrations Inducing And Segregating Species Bulk Effects Metals Alloys Ni
URL	查看原文
WOS记录号	WOS:000178527600013
引用统计	被引频次：4[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/321006/36572
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. P. Zheng,D. X. Li,Z. Y. Zhu,et al. Monte Carlo simulation study of the bulk effects of boron on the Ni3Al-x at.% B grain boundary[J]. Materials Letters,2002,56(1-2):65-70.
APA	L. P. Zheng,D. X. Li,Z. Y. Zhu,W. Z. Jiang,B. Y. Jiang,&X. H. Liu.(2002).Monte Carlo simulation study of the bulk effects of boron on the Ni3Al-x at.% B grain boundary.Materials Letters,56(1-2),65-70.
MLA	L. P. Zheng,et al."Monte Carlo simulation study of the bulk effects of boron on the Ni3Al-x at.% B grain boundary".Materials Letters 56.1-2(2002):65-70.