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

doi:10.1016/j.apsusc.2004.09.168

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 journal › Conference article › peer-review

10 Citations (Scopus)

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
Pages (from-to)	636-639
Number of pages	4
Journal	Applied Surface Science
Volume	244
Issue number	1-4
DOIs	https://doi.org/10.1016/j.apsusc.2004.09.168
Publication status	Published - May 15 2005
Event	12th International Conference on Solid Films and Surfaces - Hammatsu, Japan Duration: Jun 21 2004 → Jun 25 2004

All Science Journal Classification (ASJC) codes

Chemistry(all)
Condensed Matter Physics
Physics and Astronomy(all)
Surfaces and Interfaces
Surfaces, Coatings and Films

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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.",

author = "Hitoshi Kurokawa and Kazunori Bada and Michihisa Koyama and Momoji Kubo and Akira Miyamoto",

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T1 - Development of new kinetic Monte Carlo simulator for hydrogen diffusion process in palladium-silver alloys

AU - Kurokawa, Hitoshi

AU - Bada, Kazunori

AU - Koyama, Michihisa

AU - Kubo, Momoji

AU - Miyamoto, Akira

PY - 2005/5/15

Y1 - 2005/5/15

N2 - 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.

AB - 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.

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ER -

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

Abstract

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