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Monte Carlo simulation study of the bulk effects of boron on the Ni3Al-x at.% B grain boundary
Zheng, LP(郑里平); Li, DX; Zhu, ZY(朱志远); Jiang, WZ(蒋维洲); Jiang, BY; Liu, XH
2002
Source PublicationMATERIALS LETTERS
ISSN0167-577X
Volume56Issue:40910Pages:65
AbstractThe 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.
Indexed BySCI
Funding Project应物所项目组
WOS IDWOS:000178527600013
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/10071
Collection中科院上海原子核所2003年前
Recommended Citation
GB/T 7714
Zheng, LP,Li, DX,Zhu, ZY,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(40910):65.
APA Zheng, LP,Li, DX,Zhu, ZY,Jiang, WZ,Jiang, BY,&Liu, XH.(2002).Monte Carlo simulation study of the bulk effects of boron on the Ni3Al-x at.% B grain boundary.MATERIALS LETTERS,56(40910),65.
MLA Zheng, LP,et al."Monte Carlo simulation study of the bulk effects of boron on the Ni3Al-x at.% B grain boundary".MATERIALS LETTERS 56.40910(2002):65.
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