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Ab initio calculations of elastic and thermodynamic properties of fcc-6LiF under high temperatures and pressures

Published online by Cambridge University Press:  23 December 2010

F. Wang ,
J. H. Wu ,
Z. Zheng ,
C. H. Xia ,
M. Zhou ,
P. Zhou ,
C. H. Hu ,
P. C. Xu ,
W. Y. Ren  and
W. G. Sun
F. Wang*
Affiliation:
School of Science, Chongqing Jiaotong University, Chongqing, 400074, P.R. China
J. H. Wu
Affiliation:
Department of physics, Henan Institute of Education, Zhengzhou, 450046, P.R. China
Z. Zheng
Affiliation:
Institute of Nuclear Physics and Chemistry, CAEP, Mianyang, 621900, P.R. China
C. H. Xia
Affiliation:
School of Science, Chongqing Jiaotong University, Chongqing, 400074, P.R. China
M. Zhou
Affiliation:
School of Science, Chongqing Jiaotong University, Chongqing, 400074, P.R. China
P. Zhou
Affiliation:
School of Science, Chongqing Jiaotong University, Chongqing, 400074, P.R. China
C. H. Hu
Affiliation:
School of Science, Chongqing Jiaotong University, Chongqing, 400074, P.R. China
P. C. Xu
Affiliation:
Institute of Theoretical Physics, China West Normal University, Nanchong, 637002, P.R. China
W. Y. Ren
Affiliation:
Institute of Theoretical Physics, China West Normal University, Nanchong, 637002, P.R. China
W. G. Sun
Affiliation:
Institute of Atomic and Molecular of Sichuan University, Chengdu, 610065, P.R. China
*
wfbgc@yahoo.com.cn
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Abstract

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.

Type
Research Article
Information
The European Physical Journal - Applied Physics , Volume 53 , Issue 1 , January 2011 , 11101
Copyright
© EDP Sciences, 2010

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