| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Mechanical Behavior Related to Interface Physics IV
|
| Presentation Title |
Atomic-scale Elucidation of the Chemo-Mechanical Coupling Effects in Garnet-Type Solid-Electrolyte Materials |
| Author(s) |
Liwen Wan, Suyue Yuan, Kwangnam Kim, Bo Wang, Longsheng Feng, Tae Wook Heo, Brandon C Wood |
| On-Site Speaker (Planned) |
Liwen Wan |
| Abstract Scope |
The chemo-mechanical coupling effect strongly dictates the performance of all-solid-state battery and its structural and mechanical integrity upon cycling. To understand the atomic origin of this effect and its impact on materials function, we carried out molecular dynamics simulations using the state-of-the-art machine-learning potentials to examine the fracture behavior of the Li7La3Zr2O12 (LLZO) solid-electrolyte. Our results reveal the impact of the cubic-to-tetragonal phase transformation during crack propagation in LLZO and how varying dopants and doping levels can stabilize the cubic phase, thereby inhibiting crack growth. These findings allow us to determine cell failure mechanisms and establish mitigation strategies to improve the overall mechanical stability of the LLZO solid electrolytes.
This work was sponsored by the Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office and was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Mechanical Properties, Phase Transformations |