The workflow of the electrochemical reaction-diffusion model and dislocation-based micromechanical model, informed by nanoscale experimental and theoretical findings , is shown in Fig. . A thermodynamically consistent chemomechanical model is derived within the finite strain framework, which is suitable for addressing the large volume change induced by Li intercalation in Ni-rich NMC cathodes . The model incorporates anisotropic and concentration-dependent material properties, providing an accurate representation of the composite cathode behaviour. An in-house large-scale parallel finite element solver, using the PETSc numerical library , was developed to discretize the model and efficiently solve the coupled governing equations . The model is implemented in the freeware simulation package DAMASK . The section Methods provides detailed description on model formulation, numerical implementation, and model parametrization. The procedure comprises three essential steps: