First principles calculations of vacancy formation energies in Σ13 pyramidal twin grain boundary of α-A1 2O 3

Nobuaki Takahashi, Teruyasu Mizoguchi, Tetsuya Tohei, Kaoru Nakamura, Tsubasa Nakagawa, Naoya Shibata, Takahisa Yamamoto, Yuichi Ikuhara

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    18 Citations (Scopus)

    Abstract

    Defect energetics in Σ13 pyramidal twin grain boundary (GB) of Al 2O 3 was investigated by a first principles projector-augmented wave method. It was found that the vacancy formation energy depends on the atomic site and the defect energetics at the GB is similar to that in the bulk Al 2O 3, namely the oxygen vacancy shows much higher formation energy than the aluminum vacancy and the Schottky defect is the most preferable species in a wide range of atmospheres. By analyzing the atomic structures of the GB in detail, it was found that the defect energetics at the GB is closely related to the structural distortions, such as strains and dangling-bonds in the vicinity of the GB.

    Original languageEnglish
    Pages (from-to)1019-1022
    Number of pages4
    JournalMaterials Transactions
    Volume50
    Issue number5
    DOIs
    Publication statusPublished - 2009 May

    Keywords

    • First principles calculation
    • Grain boundary
    • Intrinsic defect energetics
    • α-alumina

    ASJC Scopus subject areas

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

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