Phonon density of states for solid uranium: Accuracy of the embedded atom model classical interatomic potential

Abstract

An accurate computation of the vibrational properties of a crystal lattice, such as phonon density of states and dispersion curves, is necessary for the description of thermodynamic properties of the solid state as well as defect migration rates. In this work, we use a simple embedded atom model classical interatomic potential. The phonon density of states for the α and γ phases of uranium at different temperatures was calculated by three methods: the lattice dynamics approach, the Fourier transformation of the velocity autocorrelation function and the Green's function method for lattice dynamics.