About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Materials and Chemistry for Molten Salt Systems
|
Presentation Title |
Chromium Solution in Molten Uranium-Sodium Chloride Salts Investigated by Ab Initio Molecular Dynamics Simulations |
Author(s) |
David Andersson, Gaoxue Wang, Bo Li, Ping Yang |
On-Site Speaker (Planned) |
David Andersson |
Abstract Scope |
Thermodynamic, thermophysical and corrosion properties of uranium-bearing molten salts are important input to design of molten salt reactors and selection of the fuel salt. Thermodynamic and thermophysical properties have been calculated for NaCl-UCl3 based on ab initio molecular dynamics (AIMD) simulations and the predictions were validated against experimental data. 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 next step is to investigate corrosion properties, which was performed by adding Cr ions in the 2+ and 3+ charge states to NaCl-UCl3 at the eutectic composition. Simulations were performed to extract the impact on energy, density, diffusion and local structure. Finally, the influence of the predictions on modeling corrosion from structural materials in molten salt reactor environments will be discussed. |
Proceedings Inclusion? |
Planned: |
Keywords |
Nuclear Materials, Modeling and Simulation, |