Atomic-scale modeling assessing the impact of defects on the thermal conductivity of UN

COT Galvin and A Schneider and M AbdulHameed and B Beeler and RW Grimes, PROGRESS IN NUCLEAR ENERGY, 189, 105923 (2025).

DOI: 10.1016/j.pnucene.2025.105923

Atomic-scale simulations are used to investigate phonon-mediated and electronic contributions to the thermal conductivity of UN, and how point defects impact these contributions. Thermal conductivity due to phonons was calculated using molecular dynamics and using forces predicted from density functional theory. Phonon contributions are greatest at lower temperatures, but suppressed by the introduction of point defects. Electronic contributions were predicted from the electronic band structure calculated using density functional theory. Overall, the electronic contributions dominate and increase with temperature. As with the phonon contribution, the electronic contribution is suppressed with the introduction of defects. Results are compared against literature values for UO2 and UN.

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