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DOE OSTI · 2202555

Integrated Multiscale Model for Design of Robust 3D Solid-state Lithium Batteries

Kim, K.·Kweon, K.·Wood, B.
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Abstract

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.

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Kim, K., Kweon, K., Wood, B.. 2023-08-29. Integrated Multiscale Model for Design of Robust 3D Solid-state Lithium Batteries. https://doi.org/10.2172/2202555

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