Molecular-dynamics studies on solid phase epitaxy of guest-free silicon clathrates

Shinji Munetoh, Koji Moriguchi, Teruaki Motooka, Kazuhito Kamei

    研究成果: Contribution to journalArticle査読

    抄録

    Dynamical phenomena during the solid phase epitaxy (SPE) of guest-free Si clathrates (Si34 and Si46) via molecular-dynamics (MD) simulations using the Tersoff potential have been reported. The activation energy of SPE for Si34 has been found to correspond with the experimental value for the cubic diamond phase (c-Si; approximately 2.7eV), while the SPE rates of Si46 are much lower than that of c-Si. The structural transition from Si46 (type-I) to Si34 (type-II) can be also observed during the Si46 [001] SPE. The present results suggest that it is worthwhile to intensify experimental studies concerning crystal growth techniques of clathrate materials and these interesting Si forms may open up a new field in "silicon technologies".

    本文言語英語
    ページ(範囲)457-462
    ページ数6
    ジャーナルMaterials Research Society Symposium - Proceedings
    691
    出版ステータス出版済み - 1 1 2002

    All Science Journal Classification (ASJC) codes

    • 材料科学(全般)
    • 凝縮系物理学
    • 材料力学
    • 機械工学

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