Atomic structure and chemical bonding state of sapphire bicrystal

Y. Ikuhara, T. Watanabe, T. Saito, H. Yoshida, T. Sakuma

    Research output: Contribution to journalArticlepeer-review

    34 Citations (Scopus)


    Sapphire bicrystal with symmetrical Σ7[0111]/180° grain boundary was fabricated by a hot joining technique at 1500°C. The stability of grain boundary structure was evaluated by DV-Xα molecular orbital method, calculating the bond overlap population (BOP) and net charge (NC) as a function of the interplanar distance between two adjacent grains across the grain boundary. As a result, the grain boundary structure was determined so that two oxygen-terminated (0112) planes are joined each other at the interplanar distance of about 0.13nm. This result agrees well with the atomic grain boundary structure experimentally obtained from high resolution electron microscopy (HREM) analysis.

    Original languageEnglish
    Pages (from-to)273-276
    Number of pages4
    JournalMaterials Science Forum
    Publication statusPublished - 1999


    • Alumina
    • Atomic Structure
    • Bicrystal
    • Bond Overlap Population
    • DV-Xα Method
    • Grain Boundary
    • High Resolution Electron Microscopy
    • Molecular Orbital Method
    • Net Charge

    ASJC Scopus subject areas

    • Materials Science(all)
    • Condensed Matter Physics
    • Mechanics of Materials
    • Mechanical Engineering


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