| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Microstructural, Mechanical, and Chemical Behavior of Solid Nuclear Fuel and Fuel-Cladding Interface II
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| Presentation Title |
Point Defect Mobility and Phase Stability of Novel UZrCN Nuclear Fuel from First Principles |
| Author(s) |
R. Seaton Ullberg, Jinyi Liu, Sarah R. Hamilton, Simon R. Phillpot |
| On-Site Speaker (Planned) |
R. Seaton Ullberg |
| Abstract Scope |
Uranium-zirconium carbonitride (UZrCN) is a promising new fuel for application in high temperature gas reactors and nuclear thermal propulsion engines. Preliminary studies have shown that the compound displays favorable fuel characteristics including high melting point, high thermal conductivity, and high uranium density. A key challenge in unlocking the fuel’s potential is optimizing the synthesis procedure to minimize oxygen impurities and enhance reaction kinetics. In this work, we employ density functional theory calculations to assess the point defect kinetics and energetics of both cationic and anionic species in UZrCN and UZr alloy. The nudged elastic band method is used to identify favorable migration pathways and inform a likely synthesis mechanism. Furthermore, convex hull diagrams of compositions in the U-Zr and UN-ZrC systems are generated to determine thermodynamic stability. Lastly, the impact of structural disorder on migration barrier height and thermodynamic stability is assessed by sampling an ensemble of special quasirandom structures. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Nuclear Materials, Modeling and Simulation |