Abstract
The plane-wave pseudopotential method using the generalized gradient approximation within the framework of density functional theory is applied to analyse the lattice parameters, elastic constants, bulk moduli, shear moduli and Young's moduli 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. The athermal elastic constants of WSi2 are calculated as a function of pressure up to 35 GPa. The relationship between bulk modulus and temperature up to 1200 K is also obtained. Moreover, the Debye temperature is determined from the non-equilibrium Gibbs function. The calculated results are in good agreement with the experimental data.
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