About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
|
Symposium
|
Materials and Chemistry for Molten Salt Systems
|
Presentation Title |
Molten Uranium Chloride Salts Investigated by Ab Initio Molecular Dynamics Simulations |
Author(s) |
David Andersson |
On-Site Speaker (Planned) |
David Andersson |
Abstract Scope |
Thermodynamic and thermophysical properties of uranium-bearing molten salts are important input to design of molten salt reactors and selection of the fuel salt. In parallel with new experiments performed by the community, ab initio molecular dynamics (AIMD) simulations have been carried out for select uranium chloride molten salts, e.g. NaCl-UCl3, KCl-UCl3 and AlCl3-UCl3. The VASP code was used for the simulations, which relied on the PBE exchange correlation potential with a Hubbard U term added for the actinide elements and also included models for dispersion interactions. The modelling approach was first benchmarked for the density of binary salts, followed by the ternaries. Next, a larger set of thermodynamic and thermophysical properties were calculated. The predicted properties were correlated to the evolution of the radial pair distribution function in the mixed salts. Finally, the role of the predicted data in development thermodynamic and thermophysical databases will be discussed. |
Proceedings Inclusion? |
Planned: |
Keywords |
Nuclear Materials, Computational Materials Science & Engineering, |