Integrated Multiscale Model for Design of Robust 3D Solid-state Lithium Batteries
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
In FY23, we successfully established the multiscale modeling framework for probing the effects of materials microstructure on cell performance of 3D solid-state batteries. The framework covers physicochemical processes co-evolving at the atomistic and microstructure scales. Our simulations revealed the mechanism of initial interfacial degradation, formation of secondary phases, and the structure-property relationship for ion transport and mechanical stability at the interface. In addition, we also established the microstructure-performance relationships by performing sensitivity tests of various microstructure features and extracting their impact on cell performance during charge-discharge cycles. We have successfully applied our multiscale, multiphysics modeling capability to common electrode and electrolyte materials that are of interests to VTO and the experimental teams within the US-Germany collaboration. The insights we obtained from these simulations provide valuable design principles to optimize materials properties for advanced 3D solid-state batteries.
- Research Organization:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE National Nuclear Security Administration (NNSA)
- DOE Contract Number:
- AC52-07NA27344
- OSTI ID:
- 2202555
- Report Number(s):
- LLNL--TR-853786; 1081848
- Country of Publication:
- United States
- Language:
- English
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