About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Energy Technology 2026: Advancement in Energy Materials - Theory, Simulation, Characterization, Application
|
| Presentation Title |
Materials Design for Lithium Argyrodite Solid Electrolytes Enabled by Machine-Learned Interatomic Potentials |
| Author(s) |
Seungho Yu |
| On-Site Speaker (Planned) |
Seungho Yu |
| Abstract Scope |
All-solid-state batteries (ASSBs) are among the most promising candidates for next-generation battery technologies. ASSBs improve safety by replacing flammable organic liquid electrolytes with nonflammable inorganic solid electrolytes and enhance energy density by utilizing Li metal anodes. However, the relatively low ionic conductivity of solid electrolytes limits the electrochemical performance of ASSBs. This study aims to establish materials design strategies for lithium argyrodite sulfide solid electrolytes exhibiting high ionic conductivity. We systematically investigate the underlying Li-ion conduction mechanisms in argyrodites and propose a disorder-driven design strategy through first-principles calculations and molecular dynamics simulations using machine-learned interatomic potentials (MLIPs). Enhanced inter-cage migration induced by anion disorder in halogen-rich phases and cation disorder via aliovalent substitution in thioantimonate argyrodites are efficiently examined using MLIPs. The design guidelines presented herein can accelerate the development of high-performance argyrodite solid electrolytes for ASSBs. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Energy Conversion and Storage, Computational Materials Science & Engineering, Modeling and Simulation |