高温高压下LiD热力学性质的密度泛函理论研究

摘要

Density function theory was presented in the CASTEP to calculate the relation between the energy and volume of LiD. The thermodynamic properties of LiD were studied for pressure up to 100 GPa and temperature up to 2 000 K, including the dependences of the thermal expansion coefficient a with pressure and temperature, the variation of the bulk modulus Bo on temperature, and the dependences of the heat capacity Cv on pressure and temperature. The thermodynamic properties of LiD under high pressure and temperature were predicted.%采用MS中CASTEP模块中的密度泛函理论方法,计算晶体的能量随体积变化的关系(E-V曲线),运用准谐振子Debye模型研究了压力0～100 GPa、温度0～2 000 K下的晶体LiD的热力学性质,包括热膨胀系数α随温度和压强的变化关系、体弹模量B0随温度的变化、热容Cv与温度和压强的关系.预测了LiD晶体在高温、高压下的热力学性质.