Ab Initio Electronic Structure Study of α-Zirconium and Hydrogen

被引：5

作者：

Iwasawa, Misako ^{[1
]}

Ohnuma, Toshiharu ^{[1
]}

Soneda, Naoki ^{[1
]}

机构：

[1] Cent Res Inst Elect Power Ind, Mat Sci Res Lab, Tokyo 2018511, Japan

来源：

MATERIALS TRANSACTIONS | 2008年 / 49卷 / 12期

关键词：

density functional theory; generalized gradient approximation; ultrasoft pseudopotential; alpha-zirconium; hydrogen; binding energy; migration energy;

D O I：

10.2320/matertrans.MRA2008184

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic Structures of alpha-zirconium (Zr) and hydrogen (H) were calculated using density functional theory with the ultrasoft pseudopotential and generalized gradient approximation. The binding energy between a Zr vacancy and H, the migration energies of H in Zr with and without a Zr vacancy and the migration energy ofa Zr vacancy with H were calculated, and the strong binding between a Zr vacancy and H was quantitatively demonstrated. [doi: 10.2320/matertrans.MRA2008184]

引用

页码：2765 / 2769

页数：5

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