| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Seaborg Institutes: Emerging Topics in Actinide Sciences
|
| Presentation Title |
Density Functional Theory Study of Interfacial Defects in Plutonium Oxides |
| Author(s) |
Larissa M. Woryk, Raymond Atta-Fynn, Aaron A. Kohnert, Sarah C. Hernandez |
| On-Site Speaker (Planned) |
Larissa M. Woryk |
| Abstract Scope |
Plutonium forms an oxide layer immediately upon exposure to air, and the stoichiometric nature of the oxide is dependent on the local environment and temperature (PuO2 versus Pu2O3). Although this oxide layer may be passivated, facilitation of hydriding may still occur as oxide/oxide and oxide/metal interfaces may serve as fast-transport pathways for hydrogen. The rate of H transport may also vary between defects, grain boundaries, and oxide heterointerface orientations. Using the atomic orbital basis set as implemented in the density functional theory code SIESTA, we present structures and energies of selected grain boundaries and heterointerfaces of PuO2 and Pu2O3. We then introduce point defects and hydrogen into the selected interfaces and grain boundaries, and we discuss the associated structures and defect formation and migration energies. These results will provide insights into H transport along interfaces and grain boundaries and possibly elucidate the hydriding mechanism. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Nuclear Materials, Modeling and Simulation, Computational Materials Science & Engineering |