Time-dependent deep learning manufacturing process model for battery electrode microstructure prediction

The manufacturing process of Lithium-ion battery electrodes directly affects the practical properties of the cells, such as their performance, durability, and safety. While computational physics-based modeling has been proved as a useful method to produce insights on the manufacturing properties interdependencies as well as the formation of electrode microstructures, their high computational costs avoid their direct utilization in electrode optimization loops. In this work, we report a novel time-dependent deep learning (DL) model of battery electrodes manufacturing process, demonstrated for calendering of NMC111 electrodes, and trained with time-series data arising from physics-based Discrete Element Method (DEM) simulations. The DL model predictions are validated by comparing evaluation metrics (e.g. MSE and R2 score) and electrode functional metrics (contact surface area, porosity, diffusivity and tortuosity factor), showing very good accuracy with respect to the DEM simulations. Our DL model can remarkably capture the elastic recovery of the electrode upon compression (spring-back phenomenon) and the main 3D electrode microstructure features without using the functional descriptors for its training. Furthermore, our DL model has a significantly less computational cost that the DEM simulations, paving the way towards quasi-real time optimization loops of the 3D electrode architecture predicting the calendering conditions to adopt in order to obtain the desired electrode performance.