中国物理B ›› 2009, Vol. 18 ›› Issue (3): 1248-1252.doi: 10.1088/1674-1056/18/3/068

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First principle study on the elastic and thermodynamic properties of TiB2 crystal under high temperature

王春雷1, 余本海1, 陈东1, 孙海斌1, 霍海亮2   

  1. (1)College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China; (2)Discipline Inspection Commission, Xinyang Normal University, Xinyang 464000, China
  • 收稿日期:2008-06-25 修回日期:2008-09-03 出版日期:2009-03-20 发布日期:2009-03-20
  • 基金资助:
    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).

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)   

  1. a College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China; b Discipline Inspection Commission, Xinyang Normal University, Xinyang 464000, China
  • Received:2008-06-25 Revised:2008-09-03 Online:2009-03-20 Published:2009-03-20
  • Supported by:
    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).

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摘要： 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 (αL) 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.

关键词: titanium diboride, density functional calculations, bulk modulus, coefficient of heat expansion

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.

Key words: titanium diboride, density functional calculations, bulk modulus, coefficient of heat expansion

中图分类号:  (Elasticity)

  • 62.20.D-
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)