| About this Abstract |
| Meeting |
2023 TMS Annual Meeting & Exhibition
|
| Symposium
|
Seaborg Institutes: Emerging Topics in Actinide Materials and Science
|
| Presentation Title |
Practical Approach to Modeling the Complex Thermochemistry of Actinide-Containing Molten Salts |
| Author(s) |
Theodore Besmann, Jacob Yingling, Juliano Schorne-Pinto, Johnathan , Mina Aziziha, Clara Dixon, Jorge Paz Soldan Palma, Ronald Booth, Amir Mehdi Mofrad, joshua Wermers |
| On-Site Speaker (Planned) |
Theodore Besmann |
| Abstract Scope |
It is well understood that highly polarizable ions in molten salts lead to short-range ordering/polymerization that makes it difficult to represent salt thermochemistry. This is particularly the case for actinide-containing salt melts where the coordination of species is seen to vary with temperature and composition as observed in experimental structural studies and in ab initio molecular dynamics simulations. Simple solution models fail to capture this tendency as they cannot accommodate the influence of significant non-ideal configurational entropy. This presentation will discuss application of the widely used modified quasi-chemical model in the quadruplet approximation for such systems which has been demonstrated to well represent short-range ordering between second nearest neighbors using pair exchange reactions. Unlike first principles approaches it has a low computational cost and easily accommodates multi-element systems. The modeling of actinide-containing salt melts will be demonstrated in relation to real-time observations of behavior. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Nuclear Materials, High-Temperature Materials, Modeling and Simulation |