Molecular dynamics simulation studies of h diffusion in SOFC anode using reactive force field

Leton C. Saha, Kazuhide Nakao, Haruhiko Kohno, Takayoshi Ishimoto, Michihisa Koyama

    研究成果: ジャーナルへの寄稿学術誌査読

    1 被引用数 (Scopus)

    抄録

    Employing reactive molecular dynamics simulation, we investigated diffusion pathways of H-atoms into the bulk from the Ni(100) surface. We found that surface pathway is dominant compared to bulk pathway for H atoms diffusion. Our simulation suggests that H atoms can diffuse into the bulk Ni. From 973 to 1273 K, H atoms migration into bulk is observed, but number of H atom is influenced by the temperature. At 1273 K, 30 % H atoms move into the bulk region. Diffusion barrier of H into bulk is calculated higher than the surface pathway. Diffusion coefficient of H between bulk and surface pathway is calculated to be one order of magnitude discrepancy.

    本文言語英語
    ページ(範囲)2649-2654
    ページ数6
    ジャーナルECS Transactions
    57
    1
    DOI
    出版ステータス出版済み - 2013

    !!!All Science Journal Classification (ASJC) codes

    • 工学(全般)

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