About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
First-Principles Thermodynamics and Kinetics of Multi-Principal Element Alloys |
| Author(s) |
Anirudh Raju Natarajan |
| On-Site Speaker (Planned) |
Anirudh Raju Natarajan |
| Abstract Scope |
Multi-principal element alloys, also known as high-entropy alloys, are promising materials for energy storage, catalysis and high-temperature structural applications. Screening high-dimensional compositional spaces for materials with desirable properties through conventional methods can be challenging. For instance, on-lattice cluster expansions are ideally suited to compute thermodynamic properties of materials, but the rapid growth in the number of features with alloying elements precludes their use in modeling multi-principal element alloys. In this talk, we will describe the embedded cluster expansion (eCE) method that leverages machine-learning and chemical similarities between elements to accurately and efficiently reproduce the ordering energetics of multicomponent alloys. To demonstrate the versatility of eCE models, we will elucidate chemical trends in the finite-temperature bulk and vacancy thermodynamics of a nine-component refractory alloy composed of elements from groups 4, 5, and 6. The eCE formalism unlocks the possibility of rigorously computing properties of multicomponent alloys. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Machine Learning, Modeling and Simulation |