About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Point Defect Mobility and Phase Stability of Novel UZrCN Nuclear Fuel from First Principles |
| Author(s) |
Jinyi Liu, Sarah Rose Hamilton, Seaton Ullberg, Simon Phillpot |
| On-Site Speaker (Planned) |
Simon Phillpot |
| Abstract Scope |
Uranium-zirconium carbonitride (UZrCN) is a promising advanced fuel for high-temperature gas reactors and nuclear thermal propulsion because of its high melting temperature, high thermal conductivity, and high uranium density. However, optimizing synthesis requires atomic-scale understanding of defect-mediated processes. In this work, density functional theory (DFT) and climbing-image nudged elastic band (CI-NEB) calculations were used to investigate defect energetics and migration mechanisms in the binary end-member compounds uranium nitride (UN) and zirconium carbide (ZrC). Bulk vacancy, interstitial, and substitutional defects were examined to identify dominant diffusion pathways. Surface effects were also evaluated by calculating formation energies of these defects on the (100), (110), and (111) surfaces as a function of depth from the surface into the bulk. Together, these results provide atomic-scale insight into diffusion mechanisms in UZrCN-related systems.
This work was supported through the INL Laboratory Directed Research & Development (LDRD) Program under DOE Idaho Operations Office Contract DE-AC07-05ID14517. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Nuclear Materials, Computational Materials Science & Engineering, Modeling and Simulation |