First-principles calculation of the thermal properties of silver

TL;DR

This paper uses first-principles calculations within the quasi-harmonic approximation to accurately predict the thermal properties of silver, including lattice parameters, bulk modulus, and heat capacity, aligning well with experimental data.

Contribution

It applies density-functional perturbation theory and pseudopotential methods to compute silver's thermal properties, providing detailed phonon and Grueneisen parameter dispersions.

Findings

Thermal property predictions agree with experimental data across temperatures

Calculated phonon dispersion and Grueneisen parameters match experiments

Provides temperature-dependent lattice and elastic properties

Abstract

The thermal properties of silver are calculated within the quasi-harmonic approximation, by using phonon dispersions from density-functional perturbation theory, and the pseudopotential plane-wave method. The resulting free energy provides predictions for the temperature dependence of various quantities such as the equilibrium lattice parameter, the bulk modulus, and the heat capacity. Our results for the thermal properties are in good agreement with available experimental data in a wide range of temperatures. As a by-product, we calculate phonon frequency and Grueneisen parameter dispersion curves which are also in good agreement with experiment.