Journal of the Ceramic Society of Japan (日本セラミックス協会学術論文誌)
Online ISSN : 1882-1022
Print ISSN : 0914-5400
ISSN-L : 0914-5400
アルミナ結晶粒界構造の分子軌道法による評価
渡辺 豪士幾原 雄一佐久間 健人
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1998 年 106 巻 1237 号 p. 888-892

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The atomic structure of symmetrical Σ7[0111]/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 0.13nm. This result agrees well with the interpretation of atomic grain boundary structure obtained from high resolution electron microscopy (HREM) analysis

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