| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Materials and Chemistry for Molten Salt Systems
|
| Presentation Title |
First principles investigation of the structural and thermophysical properties of Ni2+ in alkali-halide eutectic molten salts |
| Author(s) |
Linu Malakkal, Nirmalendu Patra, Alejandro Ramos-Ballesteros, Benjamin Beeler, Gregory Holmbeck, Simerjeet Gill, Ruchi Gakhar |
| On-Site Speaker (Planned) |
Linu Malakkal |
| Abstract Scope |
Molten salts find application in nuclear and solar power systems. However, there is a current knowledge gap regarding their thermophysical properties, which hinders the readiness of molten salt applications. This gap is particularly relevant for molten salt reactors, where transition metals like nickel play a crucial role due to their presence in structural materials and subsequent dissolution as corrosion products. In this study, we investigate the structural and thermophysical properties of eutectic mixtures of LiX-KX (X = Chlorine (Cl), Iodine (I), Bromide (Br)), to elucidate the effect of halide species on the properties of the Ni2+ ion. A set of ab initio molecular dynamic simulations was applied to explore the local structure of Ni2+ in these alkali-halide eutectic salts and compare it with experimental data to understand the formation mechanism of different local structures. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Computational Materials Science & Engineering, Nuclear Materials |