| About this Abstract |
| Meeting |
Materials in Nuclear Energy Systems (MiNES) 2021
|
| Symposium
|
Materials in Nuclear Energy Systems (MiNES) 2021
|
| Presentation Title |
A First-principles Database Approach to Predicting Trans-uranic Waste Forms |
| Author(s) |
Matthew Christian, Hunter Tisdale, Greg Morrison, Adrian Hines, Hans-Conrad zur Loye, Theodore Besmann, Amir Mofrad |
| On-Site Speaker (Planned) |
Amir Mofrad |
| Abstract Scope |
First-principles density-functional theory (DFT) provides an efficient way to screen trans-uranic (TRU) waste form candidates. To this end, the Center for Hierarchical Waste form Materials (CHWM) has created a structural database based on known parent structures to generate hypothetical TRU crystal structures. The calculated formation enthalpies for the candidate structures are then compared to formation enthalpies of competing reaction products, following the methodology of the Open Quantum Materials Database (OQMD). The results provide relative stabilities that are used to speculate on formation probability. Our calculations using this approach have led to the discovery of new structures, encouraging its expanded adoption. |
| Proceedings Inclusion? |
Undecided |