The pressure effects on melting temperature and shear modulus of the B1 phase of LiF are investigated based on a semi-empirical approach. We derived analytical expressions of these quantities as functions of pressure. Numerical calculations are performed for LiF up to pressure of 100 GPa. Our work reveals that the melting curve derived from the Simon-Glatzel equation shows a high gradient at pressure below 30 GPa and rather quickly flattens with the increasing of pressure in accord with experiments, much more precise than the calculations based on the Lindemann melting criterion and the power-law of Grüneisen parameter. Meanwhile, the pressure-dependent shear modulus derived from Burakovsky’s model and the power-law of Grüneisen parameter shows a good agreement with ab initio calculations. Our results provide a further supplement to the database of high-pressure melting temperature and shear modulus of LiF. The present work could be used to verify as well as analyze the future high-pressure experiments.

基于半经验方法研究了压力对LiF B1相熔化温度和剪切模量的影响。我们推导了这些量作为压力函数的解析表达式。对LiF进行了高达100 GPa压力的数值计算。我们的工作表明，根据Simon-Glatzel方程得出的熔解曲线在低于30 GPa的压力下显示出较高的梯度，并且根据实验结果，随着压力的增加而迅速变平，比基于Lindemann熔解标准和Grüneisen参数的幂律。同时，从Burakovsky模型推导的与压力有关的剪切模量和Grüneisen参数的幂定律与从头算计算显示出良好的一致性。我们的结果为LiF的高压熔融温度和剪切模量数据库提供了进一步的补充。目前的工作可以用来验证和分析未来的高压实验。