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

被引：68

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

页码：1767 / 1773

页数：7

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