| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Seaborg Institutes: Emerging Topics in Actinide Sciences
|
| Presentation Title |
DFT Studies of Electronic Properties and Swelling of Selected High Density Fuels |
| Author(s) |
Barbara Szpunar, Jerzy Szpunar |
| On-Site Speaker (Planned) |
Barbara Szpunar |
| Abstract Scope |
We compared the electronic heat capacity and thermal conductivity of non-magnetic UN and ThN with ThC. We used Quantum Espresso and EPW codes to evaluate the electron density of states, the electronic heat capacity coefficient, the electron-phonon coupling strength, and the number of mobility electrons. These metallic fuels also have high U/Th density and, therefore are more economical since enrichment is expensive. To examine swelling (2) supercells were used with one He or Xe atom incorporated in one interstitial (tetrahedral for UN, ThN and ThC, octahedral sites in UO2). We evaluated that UN had 42% more U atoms per unit volume than UO2 and a 55% higher volume increase when accommodating one Xe atom in one interstitial. However, for He volume increase was lower by 27%. We concluded, that for swelling, the local structural symmetry (tetrahedral versus octahedral sites) was more important than the density of atoms. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Nuclear Materials, Modeling and Simulation, Ceramics |