First-principles calculation on dissociation of hydrogen molecule in nickel

Citation
Jz. Yu et al., First-principles calculation on dissociation of hydrogen molecule in nickel, MATER T JIM, 41(9), 2000, pp. 1114-1117
Citations number
20
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Metallurgy
Journal title
MATERIALS TRANSACTIONS JIM
ISSN journal
0916-1821 → ACNP
Volume
41
Issue
9
Year of publication
2000
Pages
1114 - 1117
Database
ISI
SICI code
0916-1821(200009)41:9<1114:FCODOH>2.0.ZU;2-P
Abstract
The behavior of hydrogen in Ni was investigated using the first-principles calculations. It was found that there exists only atomic hydrogen in Ni. Th e hydrogen resides the octahedron, and the lattice constant expands linearl y with the concentration of hydrogen. On the basis of a statistical thermod ynamic model, the dependency of hydrogen solubility on temperature in Ni wa s also investigated, and it was found that magnetization does not favor the dissolution of hydrogen, which is in agreement with the experimental resul ts.