About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Hume-Rothery Symposium: Data-Driven Materials Discovery and Phase Stability
|
| Presentation Title |
First-principles modeling of disorder in cathodes and beyond |
| Author(s) |
Steven Torrisi |
| On-Site Speaker (Planned) |
Steven Torrisi |
| Abstract Scope |
Disordered rock-salt (DRX) cathodes are promising but notoriously difficult to model, as they exhibit a high degree of combinatorial complexity. In this talk, I'll present a first-principles approach to capturing this disorder, developed with Toyota Research Institute and Northwestern University and validated against experimental realization of the materials. I'll describe how our screening identified a promising set of materials and follow-on work it inspired, and close with a perspective on where first-principles modeling of disorder is headed. This work was led by Tzu-chen Liu, Adolfo Salgado-Casanova, and Bianca Baldassarri.
|
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Energy Conversion and Storage, |