Development of new kinetic Monte Carlo simulator for hydrogen diffusion process in palladium-silver alloys

Hitoshi Kurokawa, Kazunori Bada, Michihisa Koyama, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journalConference articlepeer-review

10 Citations (Scopus)


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 languageEnglish
Pages (from-to)636-639
Number of pages4
JournalApplied Surface Science
Issue number1-4
Publication statusPublished - May 15 2005
Externally publishedYes
Event12th International Conference on Solid Films and Surfaces - Hammatsu, Japan
Duration: Jun 21 2004Jun 25 2004

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • Condensed Matter Physics
  • General Physics and Astronomy
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films


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