Multiscale modeling of lithium-ion battery electrodes based on nano-scale X-ray computed tomography

A multiscale platform has been developed to model lithium ion battery (LIB) electrodes based on the real microstructure morphology. This multiscale framework consists of a microscale level where the electrode microstructure architecture is modeled and a macroscale level where discharge/charge is simulated. The coupling between two scales are performed in real time unlike using common surrogate based models for microscale. For microscale geometry 3D microstructure is reconstructed based on the nano-scale X-ray computed tomography data replacing typical computer generated microstructure. It is shown that this model can predict the experimental performance of LiFePO4 (LFP) cathode at different discharge rates more accurate than the conventional homogenous models. The approach employed in this study provides valuable insight into the spatial distribution of lithium -ion inside the real microstructure of LIB electrodes. The inhomogenous microstructure of LFP causes a wider range of physical and electrochemical properties in microscale compared to homogenous models. (C) 2016 Elsevier B.V. All rights reserved.