Bridging Scales: Investigating the Role of Conductive Additives in Lithium-Ion Battery Cathodes Using Microscopic and Multiscale Models
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We investigate two approaches for modeling the electrochemical behavior of polycrystalline cathode particles in lithium-ion batteries, focusing on the effects of conductive additives. Specifically, we compare a detailed 3D microscopic model with a multiscale model, both used to simulate electrochemical processes Utilizing tomographic image data obtained by FIB-SEM, we employ a stochastic model to generate realistic virtual microstructures that simulate the complex geometry of porous secondary particles. Thus, enabling the generation of various spatial distributions of active material particles, as well as introducing different interfacial configurations of conductive additives for our electrochemical simulations. Conductive additives, essential for enhancing electronic conductivity, significantly influence the transport processes in the particles. The performed simulations are used to refine homogenized models, which are commonly used due to their computational efficiency in simulating battery performance at the electrode level. Our findings underscore the need for incorporating additive-induced microstructural effects in homogenized models to enhance their prediction accuracy. By means of digital twins to generate realistic virtual realizations of complex microstructures, we provide new insights into the interplay between conductive additives and the ionic transport processes in the electrolyte and active material phases. This work highlights the crucial role of microstructure design in optimizing battery performance.