A novel kinetic Monte Carlo simulator "ARC" was developed to investigate hydrogen diffusion process in metals and alloys. The results of the hydrogen diffusion coefficients in palladium, silver, and Pd 1-x Ag x (x ≤ 0.5) are in excellent agreement with experimental results. Two different diffusion sites, Pd-rich diffusion site and Ag-rich diffusion site, are found to be necessary to explain diffusion behaviors of hydrogen in palladium-silver alloys. Detailed analysis clarified that hydrogen atoms preferentially diffuse through the palladium-rich region of palladium-silver alloys at low silver concentrations, and that the hydrogen diffusion process at low silver contents is dominated by the jumps in palladium-rich regions. The migration barrier of hydrogen from Pd-rich diffusion site to Ag-rich diffusion site is estimated to be between 0.40 and 0.45 eV.
|ジャーナル||Applied Surface Science|
|出版ステータス||Published - 2005 5 15|
|イベント||12th International Conference on Solid Films and Surfaces - Hammatsu, Japan|
継続期間: 2004 6 21 → 2004 6 25
ASJC Scopus subject areas
- 化学 (全般)