First principle study on the elastic and thermodynamic properties of TiB2 crystal under high temperature
Wang Chun-Lei(王春雷)a)†, Yu Ben-Hai(余本海)a), Huo Hai-Liang(霍海亮)b), Chen Dong(陈东)a), and Sun Hai-Bin(孙海斌)a)
a College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China; b Discipline Inspection Commission, Xinyang Normal University, Xinyang 464000, China
Abstract This paper predicts the elastic and thermodynamic characteristics of TiB2 crystal through the method of density functional theory within the generalized gradient approximation (GGA). The five independent elastic constants (Cij), the bulk modulus (B0), the dependence of bulk modulus (B0) on temperature T and pressure P and the coefficient of thermal expansion ($\alpha$L) at various temperatures have been evaluated and discussed. According to calculation, the bulk modulus will increase with increasing pressure while decrease with the increasing temperature. The coefficient of thermal expansion is consistent with the famous Grüneisen's law when the temperature is not too high. The obtained results agree well with the experimental and other theoretical results.
Received: 25 June 2008
Revised: 03 September 2008
Accepted manuscript online:
Fund: Project
Supported by Special Foundation for Young Teacher of Xinyang Normal
University, China (Grant No 20072012) and the Science and Technology
Foundation of Henan Province, China (Grant No 082300410050).
Cite this article:
Wang Chun-Lei(王春雷), Yu Ben-Hai(余本海), Huo Hai-Liang(霍海亮), Chen Dong(陈东), and Sun Hai-Bin(孙海斌) First principle study on the elastic and thermodynamic properties of TiB2 crystal under high temperature 2009 Chin. Phys. B 18 1248
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