Phonon Thermal Transport in UO2 via Self-Consistent Perturbation Theory
Computing thermal transport from first-principles in UO2 is complicated due to the challenges associated with Mott physics. Here, we use irreducible derivative approaches to compute the cubic and quartic phonon interactions in UO2 from first principles, and we perform enhanced thermal transport computations by evaluating the phonon Green’s function via self-consistent diagrammatic perturbation theory. Our […]