Atomic-scale modeling assessing the impact of defects on the thermal conductivity of UN
File(s)UN_TC_AS.pdf (175.65 KB)
Accepted version
Author(s)
Galvin, COT
Schneider, A
AbdulHameed, M
Beeler, B
Grimes, RW
Type
Journal Article
Abstract
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.
Date Issued
2025-11-01
Date Acceptance
2025-07-05
Citation
Progress in Nuclear Energy, 2025, 189
ISSN
1878-4224
Publisher
Elsevier
Journal / Book Title
Progress in Nuclear Energy
Volume
189
Copyright Statement
Copyright © 2025 Published by Elsevier Ltd. This is the author’s accepted manuscript made available under a CC-BY licence in accordance with Imperial’s Research Publications Open Access policy (www.imperial.ac.uk/oa-policy)
License URL
Publication Status
Published
Article Number
105923
Date Publish Online
2025-07-23