About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Materials and Chemistry for Molten Salt Systems
|
| Presentation Title |
Multi-Scale Computational Modeling of Molten FLiNaK Salt Corrosion in NiCr Alloy |
| Author(s) |
Hamdy Arkoub, Daniel Flynn, Swarit Dwivedi, Jia-Hong Ke, Adri C.T. van Duin, Miaomiao Jin |
| On-Site Speaker (Planned) |
Hamdy Arkoub |
| Abstract Scope |
Understanding and mitigating molten salt corrosion is essential for the development of advanced energy systems. Given the challenging experimental conditions, this work presents a multi-scale modeling study of NiCr alloy corrosion in molten FLiNaK salt, combining Density Functional Theory (DFT), ReaxFF Molecular Dynamics (RMD), and kinetic Monte Carlo (KMC). First, DFT is used to examine fluorine adsorption and Cr dissolution, revealing the critical role of interfacial chemistry in corrosion initiation. Building on this, large-scale RMD simulations, using a DFT-developed force field for the NiCr/FLiNaK system, were leveraged to explore how factors such as temperature, alloy/salt composition, grain orientation, and stress affect corrosion. Our findings align well with experimental observations and point to a kinetically driven, surface-controlled degradation mechanism. To extend this understanding, a KMC model is being developed to capture long-term microstructural evolution. Together, this integrated framework provides fundamental understanding and guidance for designing corrosion-resistant materials in molten salt systems. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Nuclear Materials, Modeling and Simulation |