| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Materials and Chemistry for Molten Salt Systems
|
| Presentation Title |
Accelerated High Entropy Alloy Design for Corrosion Resistance using First Principles Calculations and Data Driven Techniques |
| Author(s) |
Renuka Kumari, M. G. Acharya, Pikee Priya |
| On-Site Speaker (Planned) |
Pikee Priya |
| Abstract Scope |
High Entropy Alloys (HEA) of the class Fe-Ni-Cr-Co-Mn is being investigated for being a cost-effective substitute for Ni-based alloys (e.g. Hastelloy-N) with better corrosion resistance and mechanical performance applications in molten salt environments. Face Centered Cubic, Special Quasi-random Structures are generated for a range of disordered binary, ternary and quaternary combinations of the alloy system which are then probed for equilibrium lattice parameter, bulk modulus, cohesive energy, surface properties such as surface energies and work functions pertaining to (100), (110) and (111) crystallographic planes using Density Functional Theory based first principles calculations. This data once generated was used for developing machine learning models for the above properties. Genetic Algorithms based Multi-Objective Optimization was then used to determine molten salt corrosion resistant compositions with reasonable mechanical properties for applications in nuclear reactors. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
High-Entropy Alloys, High-Temperature Materials, Machine Learning |