A comparative analysis of the phonon properties in UO2 using the Boltzmann transport equation coupled with DFT + U and empirical potentials

The vibrational and thermal properties of UO2 are determined by the solution of the Boltzmann transport equation (BTE) for phonons. The BTE approach relies on interatomic force constants derived from atomic force calculations. Density functional theory (DFT) calculations provide a reliable approach to compute interatomic forces. However, the calculation of interatomic forces using DFT is computationally demanding, and thus significantly …