Quasi-harmonic temperature dependent elastic constants: applications to silicon, aluminum, and silver
Cristiano Malica, Andrea Dal Corso
Abstract
calculations of the quasi-harmonic temperature dependent elastic constants. The isothermal elastic constants are calculated at each temperature as second derivatives of the Helmholtz free energy with respect to strain and corrected for finite pressure effects. This calculation is repeated for a grid of geometries and the results interpolated at the minimum of the Helmholtz free energy. The results are compared with the quasi-static elastic constants. Thermodynamic relationships are used to derive the adiabatic elastic constants that are compared with the experimental measurements. These approaches are implemented for cubic solids in thethermo_pwcode and are validated by applications to silicon, aluminum, and silver.