Thermal Conductivity of Uranium Nitride and Carbide

Abstract

We investigate the electronic thermal conductivity of alternative fuels like uranium nitride and uranium carbide. We evaluate the electronic contribution to the thermal conductivity, by combining first-principles quantum-mechanical calculations with semiclassical correlations. The electronic structure of UN and UC was calculated using Quantum Espresso code. The spin polarized calculations were performed for a ferromagnetic and antiferromagnetic ordering of magnetic moments on uranium lattice and magnetic moment in UC was lower than in UN due to stronger hybridization between 2p electrons of carbon and 5f electrons of uranium. The nonmagnetic electronic structure calculations were used as an input to BolzTrap code that was used to evaluate the electronic thermal conductivity. It is predicted that the thermal conductivity should increase with the temperature increase, but to get a quantitative agreement with the experiment at higher temperatures the interaction of electrons with phonons (and electron-electron scattering) needs to be included.