| About this Abstract |
| Meeting |
MS&T24: Materials Science & Technology
|
| Symposium
|
Grain Boundaries, Interfaces, and Surfaces: Fundamental Structure-Property-Performance Relationships
|
| Presentation Title |
E-6: UO2 Grain Boundaries Interactions with Hydrogen Using Large Scale Density Functional Theory |
| Author(s) |
Rajat Goel, Ambar Kulkarni, Nir Goldman |
| On-Site Speaker (Planned) |
Rajat Goel |
| Abstract Scope |
Nuclear energy is a vital source of carbon-free electricity, but it faces a major challenge due to uranium degradation caused by hydrogen, which leads to the formation of highly flammable and toxic uranium hydride. This type of corrosion presents significant safety risks, especially during nuclear fuel storage and waste management. Recent research indicates that hydrogen diffusion through the grain boundaries (GBs) of the passivating uranium oxide (UO2) layer significantly contributes to the initiation of hydriding. However, there is still limited understanding of hydrogen interactions at these GBs, which is essential for developing effective mitigation strategies. In this talk, I will present the initial steps to address this challenge, focusing on using large-scale DFT to model UO2 grain boundaries and examining their interactions with hydrogen atoms. Additionally, I will discuss the geometric and electronic factors affecting binding energy, along with challenges in modeling 400-atom supercells with spin-polarized, antiferromagnetic UO2. |