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

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.