| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Advanced Materials for Energy Conversion and Storage 2025
|
| Presentation Title |
First-Principles Study on the Interfacial Stability Between Potential Anode Materials and Cubic LLZO Solid Electrolyte for Li-Ion Batteries |
| Author(s) |
Ngoc Thanh Thuy Tran, Shih-kang Lin |
| On-Site Speaker (Planned) |
Ngoc Thanh Thuy Tran |
| Abstract Scope |
Solid-state batteries are the next generation of batteries due to their high safety and energy density, with the solid electrolyte being crucial. This study uses first-principles calculations to investigate the cubic structure of Li7La3Zr2O12 (LLZO) for its high ionic conductivity and wide electrochemical window. Given the challenges of using lithium metal as an anode, this work explores alternative metals and lithium alloy anodes. Thermodynamic constraints determine the phase equilibria at the electrolyte-electrode interface based on reaction energy values across various molar fractions. These calculations provide insights into the decomposition phases of LLZO and secondary phases at the LLZO and anode interface, including potential metals and lithium alloys. This research aims to identify promising anode materials to replace lithium metal and represents the first step toward understanding interfacial issues between solid electrolytes and electrode materials, benefiting experimental fabrications and measurements. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Energy Conversion and Storage, Modeling and Simulation |