(Invited) Microstructure Modeling of Computer-Generated Microstructures to Guide Design of Solid-State Electrolyte Architectures
Authors: Jordan Skylar McConnell , Go Wooseok , Tucker Mike C , Kasemer Matthew , Nelson George J. , Doeff Marca M. , Shah Krishna 
Published: December 2024

Due to the ever-increasing interest in solid state batteries, there is a significant amount of ongoing research on developing novel fabrication approaches for creating a variety of solid electrolyte microstructures. This is done with the goal of meeting the multiple design requirements and overcoming fundamental challenges associated with solid electrolytes. Microstructure modeling can be a powerful tool to study and analyze electrolyte microstructures and guide design of improved microstructures. There have been a limited number of studies that have developed and utilized microstructure models to analyze solid electrolytes and solid-state batteries [1, 2]. These studies are typically limited to analyzing experimentally fabricated microstructures by using experimental imagery for generating the computational domain. While this is necessary for validating microstructure models against experimental data, this is not useful for discovering improved microstructures. There have been some past studies in the case of both traditional lithium-ion batteries and solid-state batteries where computer-generated microstructures are considered to inform architecture design [3, 4]. However, these studies typically assume highly idealized porous electrode structures that are not representative of the microstructures that can be fabricated using existing fabrication methods. In the present work, we study computer-generated lithium lanthanum zirconium oxide (LLZO) solid electrolyte microstructures informed by the microstructures that have been fabricated by scalable fabrication methods [4,5]. Although computer-generated microstructures being analyzed may lack some of the finer features of the fabricated microstructures, the type of computer-generated microstructures to be studied will be restricted based on their manufacturability using the state-of-the-art fabrication techniques [4,5]. The design parameters of the computer-generated microstructures (e.g., pore size, shape, and surface features) will be varied to explore the solid electrolyte design space to study tradeoffs associated with key design requirements such as gravimetric and volumetric energy density, rate capability, and mechanical properties. In the future, we will be fabricating microstructures informed by this analysis to validate the model predicted performance characteristics.

References

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