About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
First-principles thermodynamics and kinetics of compositionally complex materials |
| Author(s) |
Damien K. J. Lee, Yann L. Müller, Anirudh Raju Natarajan |
| On-Site Speaker (Planned) |
Damien K. J. Lee |
| Abstract Scope |
The "high-entropy" concept has emerged as a promising paradigm for materials design, combining multiple elements in concentrated proportions to create compositionally complex functional materials with enhanced structural, energy-storage, and catalytic properties. Navigating the thermodynamics and kinetics of this space is computationally challenging, and rigorous first-principles approaches remain prohibitively expensive for large-scale screening. We present pyeCE, a versatile framework bridging first-principles computations with multiscale modelling to investigate thermodynamics and kinetics in these materials. Built on the embedded cluster expansion (eCE) formalism, it enables tractable, transferable on-lattice models that achieve high fidelity with far less training data, enabling large-scale Monte Carlo simulations across complex chemical spaces. Using this approach, we uncover emergent phenomena in multi-principal element alloys, such as sluggish diffusion and short-range order, topics of ongoing debate in the field. We further demonstrate rigorous simulations of compositionally complex solid electrolytes relevant to energy storage. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, High-Entropy Alloys, Modeling and Simulation |