| About this Abstract |
| Meeting |
Materials Science & Technology 2020
|
| Symposium
|
Ceramics in the Nuclear Fuel Cycle
|
| Presentation Title |
A First-principles Database Approach to Predicting Trans-Uranic Waste Forms |
| Author(s) |
Matthew Christian, Vladislav Klepov, Kristen Pace, Gregory Morrison, Theodore Besmann, Hans-Conrad zur Loye |
| On-Site Speaker (Planned) |
Matthew Christian |
| Abstract Scope |
The search for stable nuclear waste forms is vital in order to increase viability of nuclear power expansion to reduce carbon emissions as well as to safely store legacy waste. First-principles density-functional theory (DFT) provides an efficient way to screen waste form candidates. This study uses known parent structures as the basis to generate over five-hundred trans-uranic arsenate, molybdenite, phosphate and vanadium oxide crystals. The calculated formation enthalpies for the candidate structures are then compared to formation enthalpies of competing reaction products as reported in the Open Quantum Materials Database (OQMD) to speculate formation probability. Results are compared to experiment where applicable. |