Reactive force-field development for metal/ceramic SOFC anode modeling

L. C. Saha, A. Iskandarov, K. Nakao, T. Ishimoto, Y. Umeno, M. Koyama

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    2 Citations (Scopus)

    Abstract

    We developed a reactive force field (ReaxFF) for Ni/ZrO2 system. Using ReaxFF molecular dynamics (MD) simulations, the interfacial energies, work of separation and atomic structures of Ni/ZrO2 interfaces are evaluated. It is found that low index plane is favorable to form stable interface. Among interfaces formed by high index planes, one that contains Ni(311) and ZrO2(113) planes has high interfacial energies and lower work of separation. Larger work of separation and low interface energy was obtained, when interface is composed by the low index planes, such as (111) and (220). Our developed ReaxFF parameters allow us to study metal-ceramic cermet anode for solid oxide fuel cell.

    Original languageEnglish
    Title of host publicationSolid Oxide Fuel Cells 14, SOFC 2015
    EditorsK. Eguchi, S. C. Singhal
    PublisherElectrochemical Society Inc.
    Pages2943-2949
    Number of pages7
    Edition1
    ISBN (Electronic)9781607685395
    DOIs
    Publication statusPublished - 2015
    Event14th International Symposium on Solid Oxide Fuel Cells, SOFC 2015; held as part of the Electrochemical Society, ECS Conference on Electrochemical Energy Conversion and Storage - Glasgow, United Kingdom
    Duration: Jul 26 2015Jul 31 2015

    Publication series

    NameECS Transactions
    Number1
    Volume68
    ISSN (Print)1938-5862
    ISSN (Electronic)1938-6737

    Other

    Other14th International Symposium on Solid Oxide Fuel Cells, SOFC 2015; held as part of the Electrochemical Society, ECS Conference on Electrochemical Energy Conversion and Storage
    CountryUnited Kingdom
    CityGlasgow
    Period7/26/157/31/15

    All Science Journal Classification (ASJC) codes

    • Engineering(all)

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