Effect of Re on dislocation nucleation from crack tip in Ni by atomistic simulation

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	Effect of Re on dislocation nucleation from crack tip in Ni by atomistic simulation
	Z. G. Liu; C. Y. Wang; T. Yu
	2015
发表期刊	Computational Materials Science
ISSN	0927-0256
卷号	97 页码:127-135
摘要	The effect of Re on the dislocation nucleation from a crack tip in Ni is investigated using the climbing image nudged elastic band method with a Ni-Al-Re embedded-atom-method potential. The activation energy and frequency of dislocation nucleation are calculated. Calculation results show that the activation energy decreases with Re addition. The decrease of activation energy may be related to the expansion of local structure around the Re atom when dislocation goes through the Re atom. The calculations also show that the frequency of dislocation nucleation can be improved with the Re addition at 300 or 1500 K, which means that the ductility of crack in Ni may be enhanced by Re. (C) 2014 Published by Elsevier B.V.
部门归属	[liu, zheng-guang ; wang, chong-yu ; yu, tao] cent iron & steel res inst, beijing 100081, peoples r china. [wang, chong-yu] tsinghua univ, dept phys, beijing 100084, peoples r china. [wang, chong-yu] acad sinica, int ctr mat phys, shenyang 110016, peoples r china. [liu, zheng-guang] north univ china, dept phys, taiyuan 030051, peoples r china. ; wang, cy (reprint author), tsinghua univ, dept phys, beijing 100084, peoples r china. ; guang212@163.com ; cywang@mail.tsinghua.edu.cn ; ytao012345@163.com
关键词	Dislocation Nucleation Crack Molecular Dynamics Re Single-crystal Superalloy Minimum Energy Paths Elastic Band Method Saddle-points Behavior Activation
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/73320
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Z. G. Liu,C. Y. Wang,T. Yu. Effect of Re on dislocation nucleation from crack tip in Ni by atomistic simulation[J]. Computational Materials Science,2015,97:127-135.
APA	Z. G. Liu,C. Y. Wang,&T. Yu.(2015).Effect of Re on dislocation nucleation from crack tip in Ni by atomistic simulation.Computational Materials Science,97,127-135.
MLA	Z. G. Liu,et al."Effect of Re on dislocation nucleation from crack tip in Ni by atomistic simulation".Computational Materials Science 97(2015):127-135.