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

研究成果: Conference article査読

10 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)636-639
ページ数4
ジャーナルApplied Surface Science
244
1-4
DOI
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 212004 6 25

ASJC Scopus subject areas

  • 化学 (全般)
  • 凝縮系物理学
  • 物理学および天文学(全般)
  • 表面および界面
  • 表面、皮膜および薄膜

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