液态锡结构演变特征的分子动力学模拟
首发时间:2016-12-30
摘要:运用分子动力学方法结合MEAM势模拟研究了液态锡的结构演变特征及对应的宏观特性。发现液态锡的短程结构有序度随着温度的升高而降低,在1200K左右分为两段,模拟计算的自扩散系数和剪切粘度随温度的变化关系与液态锡的结构变化相互印证。在液态锡熔点附近随着压强的增加,短程有序结构中的FCC或HCP特征键对不断转化为BCC特征键对,说明液态锡的短程有序结构发生了变化,逐渐从密堆积结构向非密堆积结构转变。
关键词: 分子动力学模拟 液态锡 结构演变 自扩散系数 剪切粘度
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Molecular dynamics simulation for the structural evolution in liquid tin
Abstract:The structural evolution and the macroscopic characteristics of the liquid tin were investigated with molecular dynamics method and MEAM potential. It is found that the short-range ordered degree in liquid tin decrease with the increase of temperature, and are obviously divided into two segments at around 1200K. The structural change of liquid tin is confirmed by simulating the temperature dependence of the self-diffusion coefficient and shear viscosity. In the vicinity of the melting point of liquid tin, the characteristic bonded pairs existing in FCC or HCP of short-range ordered structure are gradually converted into the characteristic bonded pairs in BCC with the increases of the pressure. It implies that the short-range order structure of liquid tin, changed gradually from the close packed structure to the non close packed structure.
Keywords: molecular dynamics simulation liquid tin the structural evolution self-diffusion coefficient shear viscosity
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No.4712010328711480****
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