About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Hume-Rothery Symposium: Data-Driven Materials Discovery and Phase Stability
|
| Presentation Title |
Mapping Lithium-Ion Transport in Sulfide Argyrodites: From Defect Chemistry to Composite Interfaces |
| Author(s) |
Antoine Alexandre Emery |
| On-Site Speaker (Planned) |
Antoine Alexandre Emery |
| Abstract Scope |
Sulfide argyrodites are promising solid electrolytes for next-generation lithium batteries. To optimize their performance, an understanding of how Li-ion transport is influenced by composition, defects and interfaces is required. In this talk, I will present computational frameworks that connect atomistic structure to ionic conductivity in argyrodite-based materials. Automated first-principles defect calculations are used to identify dominant intrinsic defects and codoping strategies, while machine-learned interatomic potentials map conductivity across promising compositions and guide experimental validation. The same atomistic perspective is extended to polymer–argyrodite composites, where DFT-informed classical force fields enable molecular dynamics and enhanced-sampling simulations of PEO, HNBR and PVDF interfaces with argyrodite. These simulations reveal strong stabilization of Li ions in the ceramic phase and reduced interfacial mobility driven by constrained polymer dynamics. Together, these approaches provide design principles for improved sulfide argyrodite solid electrolytes. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Machine Learning, Energy Conversion and Storage |