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Atomistic simulations of the bulk effects of Mg on the cohesion of the Ni3Al-x at.% Mg grain boundary
Zheng, LP(郑里平); Wang, TT(王庭太); Zhang, HY; Gu, JH(顾嘉辉); Li, DX; Jiang, BY; Liu, XH
2004
Source PublicationMATERIALS LETTERS
ISSN0167-577X
Volume58Issue:9Pages:1475
AbstractMonte 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.
Indexed BySCI
Language中文
Funding Project应物所项目组
WOS IDWOS:000189131800017
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/9389
Collection中科院上海应用物理研究所2004-2010年
Recommended Citation
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.
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.
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.
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