Abstract
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.
Original language | English |
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Pages (from-to) | 636-639 |
Number of pages | 4 |
Journal | Applied Surface Science |
Volume | 244 |
Issue number | 1-4 |
DOIs | |
Publication status | Published - 2005 May 15 |
Event | 12th International Conference on Solid Films and Surfaces - Hammatsu, Japan Duration: 2004 Jun 21 → 2004 Jun 25 |
Keywords
- Hydrogen diffusivity
- Kinetic Monte Carlo method
- Palladium-silver alloys
ASJC Scopus subject areas
- Chemistry(all)
- Condensed Matter Physics
- Physics and Astronomy(all)
- Surfaces and Interfaces
- Surfaces, Coatings and Films