First-principles calculation on dissociation of hydrogen molecule in nickel

Jing Zhi Yu, Qiang Sun, Qian Wang, Utako Onose, Yoko Akiyama, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)1114-1117
Number of pages4
Journalmaterials transactions, jim
Issue number9
Publication statusPublished - 2000 Sept


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