Mesoscale Modeling of Phase Transformations in Layered Intercalation Materials

The phase transformations that occur during the intercalation of layered materials can play an important role in the performance of many types of batteries. In particular, structural changes during these transformations are associated with degradation due to mechanical stress and deformation. However, the mechanisms by which such phase transformations occur are not well understood. To explore how these phenomena can affect battery performance, we present a mesoscale chemo-mechanical framework for describing phase transformations in layered intercalation materials, and illustrate how such an approach can be parameterized using first-principles simulations. Particular focus is given to common Li-ion electrode materials.