摘要
In this paper,the lattice parameter and bulk modulus of lithium(Li)at different pressures and temperatures are calculated by using the density functional theory method within the generalized gradient approximation(GGA).Through the quasi-harmonic Debye model,the thermodynamic properties of Li are predicted.The dependences of the normalized primitive cell volume V/V0 on pressure P,the variation of the thermal expansion coefficientαwith pressure P and temperature T,as well as the dependences of the heat capacity Cv on pressure P and temperature T are obtained systematically in the ranges of 0~100 GPa and 0~2000 K.
