| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
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Atomistic Simulations Linked to Experiments to Understand Mechanical Behavior: A MPMD Symposium in Honor of Professor Diana Farkas
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| Presentation Title |
Unravel Failure Mode in Garnet-Type Solid Electrolytes from Atomistic Simulations |
| Author(s) |
Suyue Yuan, Kwangnam Kim, Bo Wang, Longsheng Feng, Tae Wook Heo, Brandon C Wood, Liwen Wan |
| On-Site Speaker (Planned) |
Suyue Yuan |
| Abstract Scope |
Mechanical degradation is an important contributor to cell failure in all-solid-state batteries. The intrinsic mechanical properties of solid electrolytes, combined with its response to external stimuli, such as local stress/strain field induced by the volume change of the cathode particles during lithiation/delithiation, govern the mechanical robustness of the electrochemical cell. Here, we carried out molecular dynamics simulations using machine-learning potentials to gain atomic-level understanding of crack propagation behavior in Li7La3Zr2O12 (LLZO) solid electrolytes. Our results reveal crystal orientation-dependent cleavage and chemical contribution to the local phase evolution, which eventually leads to stress re-distribution and catastrophic failure of the solid electrolyte. These findings are further compared with experimental microscopy and indentation test results.
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, Computational Materials Science & Engineering |