Ab Initio Lattice Dynamics and Elastic Constants of ZrC

TL;DR

This paper uses first-principles calculations to determine phonon dispersion, density of states, and elastic constants of ZrC, showing good agreement with experimental data and providing detailed insights into its lattice dynamics.

Contribution

It presents a comprehensive ab initio approach to compute phonon properties and elastic constants of ZrC, validating results against experimental measurements.

Findings

Phonon dispersion relations match neutron scattering data

Elastic constants agree with experimental values

Force constants derived from Hellmann-Feynman forces

Abstract

Ab initio calculations and a direct method are applied to derive the phonon dispersion relations and phonon density of states for the ZrC crystal. The results are in good agreement with neutron scattering data. The force constants are determined from the Hellmann-Feynman forces induced by atomic displacements in a 2x2x2 supercell. The elastic constants are found using the deformation method and successfully compare with experimental data.