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

被引：9

作者：

Liu, Zheng-Guang ^{[1
,4
]}

Wang, Chong-Yu ^{[1
,2
,3
]}

Yu, Tao ^{[1
]}

机构：

[1] Cent Iron & Steel Res Inst, Beijing 100081, Peoples R China

[2] Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China

[3] Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China

[4] North Univ China, Dept Phys, Taiyuan 030051, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2015年 / 97卷

基金：

中国国家自然科学基金;

关键词：

Dislocation nucleation; Crack; Molecular dynamics; Re; ELASTIC BAND METHOD; BEHAVIOR; ENERGY; ACTIVATION;

D O I：

10.1016/j.commatsci.2014.08.030

中图分类号：

T [工业技术];

学科分类号：

08 ;

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.

引用

页码：127 / 135

页数：9

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