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

    Research output: Contribution to journalArticlepeer-review

    Abstract

    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.

    Original languageEnglish
    Pages (from-to)2649-2654
    Number of pages6
    JournalECS Transactions
    Volume57
    Issue number1
    DOIs
    Publication statusPublished - Jan 1 2013

    All Science Journal Classification (ASJC) codes

    • Engineering(all)

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