Chemo-mechanical Multiphase-Field Modeling: Application to Microstructural Processes during Intercalation in Cathode Materials (06/03/26)
Speaker and Affliation:
Dr. Daniel Schneider
Deputy Head of unit, Karlsruhe Institute of Technology (KIT), Germany
When?
6th March, 2026 (Tuesday), 03.00 PM (India Standard Time)
Where
KPA Auditorium, Dept. of Materials Engineering, IISc, Bangalore
Abstract:
Intercalation in battery cathodes involves tightly coupled diffusion, phase transformations, and stress evolution. In materials exhibiting multiple transformation steps, diffusion-induced stresses and stress-driven fluxes strongly influence performance and lifetime. This contribution presents a fully coupled chemo-mechanical multiphase-field framework that consistently accounts for chemical, elastic, and capillary driving forces. Different coupling strategies are discussed, highlighting the necessity of full chemo-mechanical coupling to capture stress-dependent diffusion and mechanically induced phase equilibria. Applications to polycrystalline cathode particles demonstrate the prediction of concentration heterogeneities, anisotropic expansion, and intergranular microcrack formation. The simulations reveal how crack morphology alters effective transport properties and contributes to capacity fade. The framework provides a quantitative tool for understanding and predicting degradation processes in advanced cathode materials and offers a pathway toward microstructure-informed battery design.