| About this Abstract |
| Meeting |
MS&T24: Materials Science & Technology
|
| Symposium
|
Progressive Solutions to Improve the Corrosion Resistance of Nuclear Waste Storage Materials
|
| Presentation Title |
Quantitative Analysis of Hydrogen Interactions with UO2 Grain Boundaries Using Density Functional Theory |
| Author(s) |
Rajat Goel, Ambar Kulkarni, Nir Goldman |
| On-Site Speaker (Planned) |
Rajat Goel |
| Abstract Scope |
Uranium degradation caused by hydrogen, resulting in the formation of the highly flammable and toxic uranium hydride (UH3), poses significant safety risks in the nuclear industry, particularly during fuel storage and waste management. Recent studies indicate that hydrogen diffusion through the grain boundaries (GBs) of the passivating uranium oxide (UO2) layer is a major factor in hydriding initiation. However, there is limited understanding of hydrogen interactions at these GBs, which is crucial for developing effective mitigation strategies. This talk will present the first step in addressing this challenge by elucidating the use of large-scale Density Functional Theory (DFT) to model UO2 grain boundaries and investigate their interactions with hydrogen atoms. Additionally, we highlight our future direction to simulate H diffusion near experimental and spacial scales. |