| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Materials and Chemistry for Molten Salt Systems
|
| Presentation Title |
Atomistic insights into the corrosion behavior of NiCr alloys in molten FLiNaK salt using reactive force field molecular dynamics |
| Author(s) |
Hamdy Arkoub, Miaomiao Jin |
| On-Site Speaker (Planned) |
Hamdy Arkoub |
| Abstract Scope |
The corrosion behavior between NiCr alloys and molten FLiNaK salt involves intricate chemical interactions. Understanding these reactions is essential for developing effective corrosion mitigation strategies in molten salt reactor technologies. We employ reactive molecular dynamics simulations using a custom-developed ReaxFF reactive force field for Ni/Cr/F/Li/Na/K systems, informed by extensive first-principles calculations. Our simulations replicate the experimental observation of Cr dissolution in fluoride salts, demonstrating that the corrosion rate varies with alloy and salt compositions and chemistry. Notably, increasing the Li concentration promotes the formation of a compact double layer, reducing Cr dissolution. We elucidate the local atomic mechanisms driving intragranular and intergranular corrosion under various conditions, emphasizing the influence of different grain boundary types on corrosion behavior. Additionally, we explore the impact of applied stress on the corrosion rate. This work provides a fundamental understanding of molten salt corrosion mechanisms and bridges the gap between theoretical predictions and experimental observations. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Nuclear Materials, Computational Materials Science & Engineering, Modeling and Simulation |