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 (2×2×2) 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 |