First-principles study of the effect of phosphorus on nickel grain boundary

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	First-principles study of the effect of phosphorus on nickel grain boundary
	Liu, WG ; Ren, CL ; Han, H ; Tan, J ; Zou, Y ; Zhou, XT ; Huai, P ; Xu, HJ
刊名	JOURNAL OF APPLIED PHYSICS
	2014
卷号	115 期号:4
关键词	INDUCED EMBRITTLEMENT SOLUTE SEGREGATION POINT-DEFECTS ALLOY 718 SUPERALLOY EXCHANGE METALS BORON
ISSN号	0021-8979
通讯作者	hanhan@sinap.ac.cn ; xuhongjie@sinap.ac.cn
英文摘要	Based on first-principles quantum-mechanical calculations, the impurity-dopant effects of phosphorus on Sigma 5(012) symmetrical tilt grain boundary in nickel have been studied. The calculated binding energy suggests that phosphorus has a strong tendency to segregate to the grain boundary. Phosphorus forms strong and covalent-like bonding with nickel, which is beneficial to the grain boundary cohesion. However, a too high phosphorus content can result in a thin and fragile zone in the grain boundary, due to the repulsion between phosphorus atoms. As the concentration of phosphorus increases, the strength of the grain boundary increases first and then decreases. Obviously, there exists an optimum concentration for phosphorus segregation, which is consistent with observed segregation behaviors of phosphorus in the grain boundary of nickel. This work is very helpful to understand the comprehensive effects of phosphorus. (C) 2014 AIP Publishing LLC.
收录类别	SCI
语种	英语
WOS记录号	WOS:000331210800053
公开日期	2015-03-13
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/14145]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
推荐引用方式 GB/T 7714	Liu, WG,Ren, CL,Han, H,et al. First-principles study of the effect of phosphorus on nickel grain boundary[J]. JOURNAL OF APPLIED PHYSICS,2014,115(4).
APA	Liu, WG.,Ren, CL.,Han, H.,Tan, J.,Zou, Y.,...&Xu, HJ.(2014).First-principles study of the effect of phosphorus on nickel grain boundary.JOURNAL OF APPLIED PHYSICS,115(4).
MLA	Liu, WG,et al."First-principles study of the effect of phosphorus on nickel grain boundary".JOURNAL OF APPLIED PHYSICS 115.4(2014).