Pseudo-potential investigations of structural, elastic and thermal properties of tungsten disilicide
Xu Guo-Liang(徐国亮)a)†, Chen Jing-Dong(陈敬东)b), Xia Yao-Zheng(夏要争)a), and Liu Xue-Feng(刘雪峰)a)
a College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China; b College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China
Abstract The plane-wave pseudopotential method using the generalized gradient approximation within the density functional theory is used to investigate the structure and bulk modulus of WSi2. The quasi-harmonic Debye model, using a set of total energy versus cell volume obtained with the plane-wave pseudopotential method, is applied to the study of the elastic properties and vibrational effects. We have analysed the bulk modulus of WSi2 up to 1600 K. The major trend shows that the WSi2 crystal becomes more compressible when the temperature rises and the increase of compressibility leads to the decrease of Debye temperature. The predicted temperature and pressure effects on the thermal expansion, heat capacity and Debye temperatures are determined from the non-equilibrium Gibbs functions and compared with the data available.
Received: 05 January 2009
Revised: 26 February 2009
Accepted manuscript online:
PACS:
81.40.Jj
(Elasticity and anelasticity, stress-strain relations)
Fund: Project supported
by the Basic Research Program of Education Bureau of Henan Province
of China (Grant No 2008A140006) and the National Natural Science
Foundation of China (Grant No 10774039).
Cite this article:
Xu Guo-Liang(徐国亮), Chen Jing-Dong(陈敬东), Xia Yao-Zheng(夏要争), and Liu Xue-Feng(刘雪峰) Pseudo-potential investigations of structural, elastic and thermal properties of tungsten disilicide 2009 Chin. Phys. B 18 3495
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