About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Materials Corrosion Behavior in Advanced Nuclear Reactor Environments III
|
| Presentation Title |
Quantifying Microstructure- and Impurity-Dependent Cr Dissolution in Molten Salts via Molecular Dynamics and Metadynamics |
| Author(s) |
Ho Lee, Kwanghee Lee, Liang Qi, Sangtae Kim |
| On-Site Speaker (Planned) |
Ho Lee |
| Abstract Scope |
Selective Cr dissolution and intergranular attack degrade the integrity of nickel-based alloys in molten salt reactor environments. Notably, oxygen and hydroxyl impurities can accelerate Cr dissolution by generating hydrogen halides. Here, we combine machine-learning potential-based molecular dynamics with well-tempered metadynamics to compute the free-energy landscape for extracting a Cr atom from a Ni surface into molten salt, comparing a clean surface with defect-rich kink and grain-boundary structures in the presence and absence of O/OH-derived impurities. We find that kink sites exhibit lower dissolution free-energy barriers than the clean-surface case, demonstrating the critical role of Ni microstructure in Cr dissolution. O/OH-derived impurities further reduce dissolution barriers, highlighting the need for impurity control and salt purification to suppress selective Cr dissolution. This workflow enables cost-efficient screening of alloy compositions and salt chemistries to mitigate ductility loss associated with selective Cr dissolution across molten salt environments. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Machine Learning, Iron and Steel |