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Structural and Dynamical Properties of Liquid Sn

机译:液体Sn的结构和动态性质

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Molecular dynamics simulations are used to study the pair distribution and dynamic correlations in liquid Sn near the melting point. The properties like structure factor, velocity autocorrelation function, its spectral density, and self-diffusion coefficient are calculated with a pair potential obtained from a pseudopotential originally developed for the solid state. Good agreement with the experiment is observed for the structure factor and the computed velocity autocorrelation functions compare favorably with the results obtained by other theoretical calculations, showing the transferability of the pseudopotential used from solid to liquid environment in the case of liquid Sn.
机译:分子动力学模拟用于研究熔点附近液体Sn中的对分布和动态相关性。利用原本为固态开发的假软盘上获得的对电位计算结构系数,速度自相关函数,其光谱密度和自扩散系数等性质。对于结构因子观察到与实验的良好一致性,并且计算的速度自相关函数与其他理论计算获得的结果相比,显示出在液体Sn的情况下从固体到液体环境的伪能量的可转移性。

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