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

Tsuyoshi Watanabe, Yuichi Ikuhara, Taketo Sakuma

    Research output: Contribution to journalReview articlepeer-review

    10 Citations (Scopus)


    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.

    Original languageEnglish
    Pages (from-to)888-892
    Number of pages5
    JournalJournal of the Ceramic Society of Japan
    Issue number9
    Publication statusPublished - 1998 Sep


    • Alumina
    • Atomic structure
    • DV-Xα method
    • Grain boundary
    • Molecular orbital method

    ASJC Scopus subject areas

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


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