Lithium ion battery electrode manufacturing model accounting for 3D realistic shapes of active material particles

The demand for lithium ion batteries (LIBs) in the market has gradually risen, with production increasing and expected to be boosted through the massive emergence of gigafactories. To meet industrial needs, the development of digital twins designed to accelerate the optimization of LIB manufacturing processes is essential. We report here a new three-dimensional physics-based modeling workflow able to predict the influence of manufacturing parameters on the electrode microstructure. This novel modeling workflow accounts for real active material particle shapes obtained from X-ray micro-computed tomography, upgrading our previous models where the particles were considered to be spherical. The modeling workflow is supported on Coarse-Grained Molecular Dynamics simulating the slurry, its drying and the calendering of the electrode resulting from the drying simulation. This model enables to link the manufacturing parameters with the real microstructure of the electrodes and to better observe the effect of the former on the heterogeneity of the electrodes. By using as user case electrodes containing LiNi0.33Co0.33Mn0.33O2 as active material, the simulations allow us, among others, to observe the alteration of the electrode heterogeneity during the manufacturing process and the deformation of the secondary particles of active material. [Display omitted] •Model for electrode manufacturing accounts for real particle shapes.•Particle shapes are extracted from X-ray computed tomography of real electrodes.•Deformation and rotation of particles is observed upon calendering.•Electrode tortuosity is better described with real particle shapes than with spheres.