First-principles study on the stability of vacancy-hydrogen complexes in α-iron

被引：0

作者：

Tateyama, Y ^{[1
]}

Ohno, T ^{[1
]}

机构：

[1] NIMS, Computat Mat Sci Ctr, Tsukuba, Ibaraki 3050047, Japan

来源：

HYDROGEN EFFECTS ON MATERIAL BEHAVIOR AND CORROSION DEFORMATION INTERACTIONS | 2003年

关键词：

D O I：

暂无

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

We elucidate stability and binding preference of vacancy-hydrogen complexes in alpha-Fe by means of first-principles calculations. We have found that vacancy trapping two hydrogen atoms is the major complex at ambient condition and their binding is energetically favorable, which completely revises the existent theory widely believed to date. The present findings suggest considerable contribution of vacancy-related processes to the microscopic mechanism of hydrogen embrittlement in Fe-based structural materials.

引用

页码：117 / 125

页数：9

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