Atomistic simulation of the effects of hydrogen on the mobility of edge dislocation in alpha iron

被引：52

作者：

Taketomi, Shinya ^{[1
,2
]}

Matsumoto, Ryosuke ^{[1
,2
]}

Miyazaki, Noriyuki ^{[1
,2
]}

机构：

[1] Kyoto Univ, Dept Mech Engn & Sci, Grad Sch Engn, Sakyo Ku, Kyoto 6068501, Japan

[2] Natl Inst Adv Ind Sci & Technol, Tsukuba, Ibaraki, Japan

来源：

JOURNAL OF MATERIALS SCIENCE | 2008年 / 43卷 / 03期

关键词：

Dislocations (crystals) - Energy barriers - Iron - Mathematical models;

D O I：

10.1007/s10853-007-2364-5

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Atomistic models composed of alpha iron were analyzed to investigate the effect of hydrogen on the mobility of edge dislocations. The hydrogen distribution around an edge dislocation was accurately estimated based on the embedded atom method (EAM) and the energy barriers for edge dislocation notion were investigated using the nudged elastic band (NEB) method. It was observed that a stable hydrogen site existing around a specific edge dislocation in alpha iron was limited to the dislocation core and the exact slip plane around it. This suggests that the hydrogen distribution around the dislocation core does not agree with the theory of elasticity. Under low hydrogen conditions, a decrease in the energy barrier for dislocation motion was observed, which could contribute to the hydrogen enhanced localized plasticity (HELP) mechanism.

引用

页码：1166 / 1169

页数：4

共 13 条

[11]

MIYAZAKI N, 2007, P INT HYDROGEN ENERG, P125

[12] MECHANICS OF THE HYDROGEN-DISLOCATION-IMPURITY INTERACTIONS .1. INCREASING SHEAR MODULUS [J].