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氯化钠晶体在高温高压下热物理参数的分子动力学计算

物理学报, 2005, 54(6): 2826-2831.
DOI: 10.7498/aps.54.2826
CSTR: 32037.14.aps.54.2826

Molecular dynamics simulation for thermophysical parameters of sodium chloride solids at high temperature and high pressure

Acta Phys. Sin., 2005, 54(6): 2826-2831.
DOI: 10.7498/aps.54.2826
CSTR: 32037.14.aps.54.2826
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  • 摘要

    用分子动力学方法和优化的Tosi-Fumi有效两体势函数计算了NaCl晶体温度从298?K到773?K的等温压缩线和体积模量、热膨胀系数和格临爱森系数等热物理参量.计算结果表明，NaCl晶体在温度从298?K到1073?K、压力从0到80?GPa范围内的格临爱森系数γ=γ 0(V/V0)q的近似公式成立，且q≈1078.

     

    Abstract

    By means of molecular dynamics simulation and the effective optimized two_body Tosi-Fumi potential, the isothermal compression curve and thermophysical parameters of sodium chloride solids in the temperature range 298—1073?K are calculat ed.The result demonstrates that the Gruneisen parameter of sodium chloride γ= γ0(V/V0)q is approximately correct in the te mperature range 298—1073? K and the pressure range 0—80?GPa,and the exponent q in the formula is abo ut 1078.

     

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