半导体光子学与技术, 2010, 16 (4): 141, 网络出版: 2011-07-27
Study on Thermodynamic Properties of Lithium by First-principles and Quasi-harmonic Debye Model
Study on Thermodynamic Properties of Lithium by First-principles and Quasi-harmonic Debye Model
摘要
Abstract
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 0~2000 K.
LEI Jiehong, DUAN Hao, XING Pifeng, TANG Yongjian. Study on Thermodynamic Properties of Lithium by First-principles and Quasi-harmonic Debye Model[J]. 半导体光子学与技术, 2010, 16(4): 141. LEI Jiehong, DUAN Hao, XING Pifeng, TANG Yongjian. Study on Thermodynamic Properties of Lithium by First-principles and Quasi-harmonic Debye Model[J]. Semiconductor Photonics and Technology, 2010, 16(4): 141.