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    題名: Equations of motion and calculations of elastic constants for a system under anisotropic loading
    作者: 周子聰;Zhou, Zi-cong
    日期: 2004-02
    上傳時間: 2009-12-31 10:09:17 (UTC+8)
    出版者: 中華民國物理學會
    摘要: We derive a new set of equations of motion in conjunction with proper isothermal-isotension and isoenthalpic-isotension ensembles to be used in molecular dynamics simulations for a system under anisotropic loading. The new equations of motion satisfy the requirement of invariance of physical properties with respect to the simulation cell transformation, and hence are more appropriate for use in studying a system undergoing a structural transformation. We also present the correct expressions for calculating the elastic constants in these ensembles.
    關聯: Chinese Journal of Physics=中國物理學刊 42(1),頁 21-28
    顯示於類別:[物理學系暨研究所] 期刊論文

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