Quasiharmonic models for the calculation of thermodynamic properties of crystalline silicon under strain

Quasiharmonic models with Tersoff [Phys. Rev. B 38, 9902 (1988)] interatomic potential are used to study the thermodynamic properties of crystalline silicon. It is shown that, compared to the molecular dynamics simulation data, the reciprocal space quasiharmonic model accurately predicts the thermal properties for temperatures up to 800 K. For higher temperatures, anharmonic effects become significant. With a significantly higher computational cost, the results from the real space quasiharmonic model approach the results from the reciprocal space quasiharmonic model as the number of atoms increases. The local quasiharmonic model does not accurately describe the thermal properties as it neglects the vibrational coupling of the atoms. We also investigate the effect of the strain on the thermodynamic properties. The variation of the thermodynamic properties with temperature under a tension, compression, and a shear deformation state is computed.