中国物理B ›› 2009, Vol. 18 ›› Issue (8): 3495-3499.doi: 10.1088/1674-1056/18/8/060

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Pseudo-potential investigations of structural, elastic and thermal properties of tungsten disilicide

陈敬东1, 徐国亮2, 夏要争2, 刘雪峰2   

  1. (1)College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China; (2)College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China
  • 收稿日期:2009-01-05 修回日期:2009-02-26 出版日期:2009-08-20 发布日期:2009-08-20
  • 基金资助:
    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).

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)   

  1. 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
  • Received:2009-01-05 Revised:2009-02-26 Online:2009-08-20 Published:2009-08-20
  • Supported by:
    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).

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摘要： 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.

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.

Key words: density functional theory, elastic modulus, Debye temperature, WSi2

中图分类号:  (Elasticity and anelasticity, stress-strain relations)

  • 81.40.Jj
61.66.Dk (Alloys ) 62.20.D- (Elasticity) 63.70.+h (Statistical mechanics of lattice vibrations and displacive phase transitions) 65.40.Ba (Heat capacity) 65.40.De (Thermal expansion; thermomechanical effects)