Atomistic simulations of effect of hydrogen on kink-pair energetics of screw dislocations in bcc iron

被引：64
|
作者：
Wen, M [1 ]
Fukuyama, S [1 ]
Yokogawa, K [1 ]
机构：
[1] Natl Inst Adv Ind Sci & Technol, Inst Struct & Engn Mat, AIST Chugo Ku, Hiroshima 7370197, Japan
来源：
ACTA MATERIALIA | 2003年 / 51卷 / 06期
关键词：
dislocation mobility; interstitials; iron; hydrogen embrittlement; simulation;
D O I：
10.1016/S1359-6454(02)00575-X
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Atomistic simulations are conducted on the hydrogen-affected kinking process of a screw dislocation in iron by the nudged elastic band method. We find that when a kink pair nucleates at hydrogen, the activation energy is decreased by the transition of hydrogen to a stronger binding site, while it is increased by the transition to a weaker binding site. When a kink pair meets hydrogen during expanding, the sideward motion of the kink pair is impeded by hydrogen. The simulation provides an insight into the complex atomistic process of hydrogen-induced softening and hardening. (C) 2003 Acta Materialia Inc. Published by Elsevier Science Ltd. All rights reserved.
引用
收藏
页码：1767 / 1773
页数：7
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