Evaluation of atomic grain boundary structure in alumina by molecular orbital method

Tsuyoshi Watanabe, Yuichi Ikuhara, Taketo Sakuma

    研究成果: Review article

    9 引用 (Scopus)

    抜粋

    The atomic structure of symmetrical Σ7[0I11]/180" grain boundary in alumina was evaluated by DV-Xα molecular orbital method. By using a (Al2O10)14- cluster model, surrounded by Mardellung potential, bond overlap population (BOP) and net charge (NC) at the grain boundary were evaluated as a function of the interplanar spacing between two adjacent grains across the grain boundary. BOP and Coulomb's force calculated from NC were maximized by taking the interplanar spacing as approximately 0.13 nm. This result agrees well with the interpretation of atomic grain boundary structure obtained from high resolution electron microscopy (HREM) analysis.

    元の言語English
    ページ(範囲)888-892
    ページ数5
    ジャーナルJournal of the Ceramic Society of Japan
    106
    発行部数9
    DOI
    出版物ステータスPublished - 1998 9

    ASJC Scopus subject areas

    • Ceramics and Composites
    • Chemistry(all)
    • Condensed Matter Physics
    • Materials Chemistry

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