| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Thermal Transport in Crystalline and Non-crystalline Solids: Theory and Experiments
|
| Presentation Title |
Investigations of the Thermal Conductivity of UN |
| Author(s) |
Barbara Szpunar, Linu Malakkal, J.I. Ranasinghe, J.A. Szpunar |
| On-Site Speaker (Planned) |
Barbara Szpunar |
| Abstract Scope |
UN is a safer alternative nuclear fuel due to its electronic thermal conductivity, increasing with temperature as also observed experimentally.
The energy of the UN is lower for ferromagnetic ordering than paramagnetic. We found, using QE code, that the lattice constant calculated using PBEsol functional and norm-conserving potentials is larger for ferromagnetic UN (0.497 nm) than paramagnetic UN (0.489 nm). However our preliminary ShengBTE calculations show that previously over-predicted phonon contribution to thermal conductivity in paramagnetic UN is only slightly reduced with increased lattice constant due to ferromagnetic ordering. We also noted significant contribution of the optical phonons to the thermal conductivity like it was observed previously for urania.
Furthermore, the electronic thermal conductivity can only be performed for paramagnetic UN, using EPW and Boltztrap code. The results are dependent on the selection of electronic carriers and showed good agreement with experiment at higher temperatures. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |