氯化钠晶体在高温高压下热物理参数的分子动力学计算

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

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298K到773K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298K到1073K、压力从0到80GPa范围内的格临爱森系数γ=γ0(V V0)q的近似公式成立,且q≈1.078.

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 calculated. The result demonstrates that the Gruneisen parameter of sodium chloride gamma = gamma(0) (V/V-0)(q) is approximately correct in the temperature range 298-1073 K and the pressure range 0-80 GPa, and the exponent q in the formula is about 1.078.