Density Function Theory of Thermodynamic Properties for LiD Crystal Under High Temperature and Pressure

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 α with pressure and temperature, the variation of the bulk modulus B₀ on temperature, and the dependences of the heat capacity C_v on pressure and temperature. The thermodynamic properties of LiD under high pressure and temperature were predicted.