Atomistic simulations of the bulk effects of Mg on the cohesion of the Ni3Al-x at.% Mg grain boundary
文献类型：期刊论文
| 作者 | L. P. Zheng ; T. T. Wang ; H. Y. Zhang ; J. H. Gu ; D. X. Li ; B. Y. Jiang ; X. H. Liu |
| 刊名 | Materials Letters
 |
| 出版日期 | 2004 |
| 卷号 | 58期号:9页码:1475-1480 |
| 关键词 | grain boundary concentrations inducing and segregating species bulk effects boron segregation |
| ISSN号 | 0167-577X |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/35751]  |
| 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 | 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. |
入库方式： OAI收割
来源：金属研究所
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