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    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/72712

    Title: Convergence issues in molecular dynamics simulations of highly entropic materials
    Authors: 周子聰;Zhou, Zicong;Joos, Bela
    Contributors: 淡江大學物理學系
    Date: 1999-09
    Issue Date: 2011-10-24 10:59:41 (UTC+8)
    Abstract: When studying the structural properties of highly entropic materials, the usual criteria for the choice of the time step, the stability of the energy and the pressure, are not always appropriate as they may lead to a time step which is an order of magnitude too large. Two different methods, the stress-strain and equilibrium fluctuation methods, are used to calculate the shear modulus and compared to illustrate this point.
    Relation: Modelling and Simulations in Materials Science and Engineering 7(3), pp.383-395
    Appears in Collections:[物理學系暨研究所] 期刊論文

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