Eur. Phys. J. Appl. Phys.
Volume 53, Number 1, January 2011
|Number of page(s)||5|
|Section||Physics of Energy Transfer, Conversion and Storage|
|Published online||23 December 2010|
Ab initio calculations of elastic and thermodynamic properties of fcc-6LiF under high temperatures and pressures
School of Science, Chongqing Jiaotong University, Chongqing, 400074, P.R. China
2 Department of physics, Henan Institute of Education, Zhengzhou, 450046, P.R. China
3 Institute of Nuclear Physics and Chemistry, CAEP, Mianyang, 621900, P.R. China
4 Institute of Theoretical Physics, China West Normal University, Nanchong, 637002, P.R. China
5 Institute of Atomic and Molecular of Sichuan University, Chengdu, 610065, P.R. China
Corresponding author: email@example.com
Revised: 7 September 2010
Accepted: 11 October 2010
Published online: 23 December 2010
The elastic and thermodynamic properties of fcc-6LiF under high temperatures and pressures are investigated using the ab initio method and quasi-harmonic Debye model. The lattice constant of 6LiF at ground state is a little larger than that of LiF. When pressure is less than 10 GPa, crystal lattice is compressed easily at low temperature, and when P > 10 GPa, lattice can be compressed easily at high temperature. C11 increases with pressure and reduces with temperature sensitively. C12 and C44 raise or decrease just a little with increasing pressure and temperature. Heat capacity of different pressure increases with temperature and closes to the Dulong-Petit limit at higher temperatures. Debye temperature decreases with temperature, and increases with pressure. Furthermore, under lower pressure, thermal expansion coefficient raise rapidly with temperature, and the increasing trend will get slow at higher pressure.
© EDP Sciences, 2010
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