首页|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

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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.

density functional theorythe quasi-harmonic Debye modelthermodynamic properties

LEI Jiehong、DUAN Hao、XING Pifeng、TANG Yongjian

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Physics and Electronic Information Institute, China West Normal University, Nanchong 637002, CHN

Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, CHN

Chemistry and Chemical Engineering College, Mianyang Normal University, Mianyang 621000, CHN

2010

半导体光子学与技术(英文版)
重庆光电技术研究所

半导体光子学与技术(英文版)

影响因子：0.04
ISSN：1007-0206
年,卷(期)：2010.16(4)
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