First-Principles Calculation for Thermodynamic Properties of LiD
International Journal of Materials Science and Applications
Volume 5, Issue 3, May 2016, Pages: 125-128
Received: May 17, 2016; Published: May 19, 2016
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Lei Jie-Hong, Research Center of Laser Fusion, National Key Laboratory of Laser Fusion, CAEP, Mianyang, China; Physics and Space Science of Institute, West China Normal University, Nanchong, China
Gu Yuqiu, Research Center of Laser Fusion, National Key Laboratory of Laser Fusion, CAEP, Mianyang, China
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In this paper, the lattice parameter and bulk modulus of LiD 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 the LiD 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 pf the heat capacity Cv on pressure P and temperature T are obtained systematically in the ranges of 0-100GPa and 0-2000K.
Density Functional Theory, the Quasi-Harmonic Debye Model, Thermodynamic Properties
To cite this article
Lei Jie-Hong, Gu Yuqiu, First-Principles Calculation for Thermodynamic Properties of LiD, International Journal of Materials Science and Applications. Vol. 5, No. 3, 2016, pp. 125-128. doi: 10.11648/j.ijmsa.20160503.12
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