First-principles calculation on dissociation of hydrogen molecule in nickel

被引：5
|
作者：
Yu, JZ [1 ]
Sun, Q [1 ]
Wang, Q [1 ]
Onose, U [1 ]
Akiyama, Y [1 ]
Kawazoe, Y [1 ]
机构：
[1] Tohoku Univ, Mat Res Inst, Sendai, Miyagi 9808577, Japan
来源：
MATERIALS TRANSACTIONS JIM | 2000年 / 41卷 / 09期
关键词：
first-principles calculation; nickel; hydrogen dissociation; lattice expansion; hydrogen solubility;
D O I：
10.2320/matertrans1989.41.1114
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The behavior of hydrogen in Ni was investigated using the first-principles calculations. It was found that there exists only atomic hydrogen in Ni. The hydrogen resides the octahedron, and the lattice constant expands linearly with the concentration of hydrogen. On the basis of a statistical thermodynamic model, the dependency of hydrogen solubility on temperature in Ni was also investigated, and it was found that magnetization does not favor the dissolution of hydrogen, which is in agreement with the experimental results.
引用
收藏
页码：1114 / 1117
页数：4
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