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Chin. Phys. B, 2009, Vol. 18(3): 1248-1252    DOI: 10.1088/1674-1056/18/3/068
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

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.
Keywords:  titanium diboride      density functional calculations      bulk modulus      coefficient of heat expansion  
Received:  25 June 2008      Revised:  03 September 2008      Accepted manuscript online: 
PACS:  62.20.D- (Elasticity)  
  65.40.De (Thermal expansion; thermomechanical effects)  
  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  81.40.Jj (Elasticity and anelasticity, stress-strain relations)  
  71.20.Ps (Other inorganic compounds)  
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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