Study on Thermodynamic Properties of Lithium by First-principles and Quasi-harmonic Debye Model  

作　　者：LEI Jiehong1,3, DUAN Hao2, XING Pifeng3, TANG Yongjian3 (1. Physics and Electronic Information Institute, China West Normal University, Nanchong 637002, CHN 2. Chemistry and Chemical Engineering College, Mianyang Normal University, Mianyang 621000, CHN 3. Research Center of Laser Fusion, China Academy of Engingeering Physics, Mianyang 621900, CHN) 

出　　处：《Semiconductor Photonics and Technology》2010年第4期141-145,共5页半导体光子学与技术（英文版）

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 coefficient α with 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 0~2 000 K.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 coefficient α with 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 0~2 000 K.

关 键 词：DENSITY FUNCTIONAL theory the quasi-harmonic DEBYE model THERMODYNAMIC properties 

分 类 号：TN3[电子电信—物理电子学]