| About this Abstract |
| Meeting |
2021 TMS Annual Meeting & Exhibition
|
| Symposium
|
Materials and Chemistry for Molten Salt Systems
|
| Presentation Title |
Short- and Medium-range Structure of Molten Fluorides with Cr Solutes |
| Author(s) |
Nicholas Winner, Haley Williams, Raluca Scarlat, Mark Asta |
| On-Site Speaker (Planned) |
Nicholas Winner |
| Abstract Scope |
Understanding molten salt chemistry is essential in ongoing research of the molten salt reactor (MSR). The interaction of common corrosion products, such as Cr, with molten salts is one of the pivotal domains of understanding from a technological standpoint, and it remains an active subject of research. One interesting area of research is the way that Cr impacts the local and extended structure of molten fluorides. In this work, we use ab-initio molecular dynamics simulations to study the short- and medium-range order in three different fluoride melts with and without Cr addition. We will show that, while the local structure of Cr is largely insensitive to the solvent, the incorporation of Cr into the medium-range structure depends on the solvent. We address connections between our work and fluoroacidity-based interpretations of solvation, and we also discuss research directions into understanding mechanisms of Cr dissolution. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Nuclear Materials, Computational Materials Science & Engineering |