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中国物理学会期刊

液氩多体作用势研究及其Hugoniot曲线的分子动力学模拟  

CSTR: 32037.14.aps.49.114

Studies on Many-Body Interactions and Molecular Dynamics Simulations for the Hugoniot Curves of Liquid Argon

CSTR: 32037.14.aps.49.114
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  • 应用Hartree-Fock方法,计算了氩体系的多体相互作用.对Parson等提出的MSVⅢ势进行了 多体修正,并将修正后的MSVⅢ势用于液氩物态方程的分子动力学模拟.计算表明,修正后 的MSVⅢ势能较好地反映液氩在所研究压力范围的情况,计算的Hugoniot曲线与实验结果在 冲击压力高达40?GPa密度区的符合程度得到改善.

     

    Because of the fundamental nature of condensed rare gases their potentials and e quations of state have been studied extensively in recent years.In the present w ork based on ab initio calculations on many-body interactions the MSVⅢ potenti al proposed by Parson et al.for argon system has been modified and the molec ula r dynamics method is employed to calculate the Hugoniot curve for liquid argon s ystem.Comparisons are performed between theoretical Hugoniot curve and the exper imental measurements.This demonstrates that the coincidence degree between the t heoretical and the experimental results is significantly improved.

     

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