About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
First-Principles-Based Prediction of Phase Diagrams of High Entropy Alloys |
| Author(s) |
Pravan Omprakash, John Cavin, Nicholas Crnkovich, Adrien Couet, Rohan Mishra |
| On-Site Speaker (Planned) |
Pravan Omprakash |
| Abstract Scope |
The compositional space of High Entropy Alloys (HEAs) challenges traditional methods used for predicting phase stability and design alloys. For applications such as catalysis, single-phase solid solutions are desirable, whereas hard precipitates in a matrix of solid solutions are better suited for high-temperature structural applications. Thus, the ability to rapidly identify regions in the multidimensional space where single phase or mixed phase microstructures can exist is of interest. We address this need through a thermodynamic model that generates high-dimensional convex hulls of alloy free energies. The method fits solution models to energies of non-equimolar solid solutions and intermetallics, obtained using first-principles calculations. We show that pairwise interactions of binary compositions can model interactions in higher order systems, thus making this approach fast and scalable. Using this model, we predict hundreds of temperature-composition phase diagrams for multinary refractory alloys with up to six elements, and benchmark against experiments where available. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
High-Entropy Alloys, Modeling and Simulation, High-Temperature Materials |