# First-principles study of UO$_2$ lattice thermal-conductivity: A simple description

## TL;DR

This study models the lattice thermal conductivity of bulk UO₂ in its high-temperature paramagnetic state using a simplified first-principles approach, revealing dominant phonon modes and impurity effects with results aligning well with experimental data.

## Contribution

It introduces a straightforward first-principles method to estimate UO₂'s thermal conductivity without complex magnetic or Hubbard-U corrections, emphasizing phonon lifetime analysis.

## Key findings

- TA phonon branches dominate thermal conductivity
- Optical phonons have shorter lifetimes and less contribution
- Impurities slightly reduce thermal conductivity

## Abstract

Modeling the high-$T$ paramagnetic state of bulk UO$_2$ by a non-spin-polarized calculation and neglecting the Hubbard-U correction for the $f$ electrons in U atoms, the lattice thermal conductivity of bulk UO$_2$ is investigated by the exact solution of the Boltzmann transport equation for the steady-state phonon distribution function. The results show that TA branches corresponding to U-atoms vibrations have the largest lifetimes and therefore have dominant role in thermal conductivity, while the optical branches corresponding mainly to O-atoms vibrations have the shortest lifetimes. Using this simple model, our results for the thermal conductivity show a very good agreement with the experiments. The calculations are repeated for bulk UO$_2$ with different U-235 concentrations of 3\%, 5\%, 7\%, and 20\%, and the results show a small decrease of thermal conductivity which arise from scattering of phonons by impurities.