Multi-Scale Modeling of Solid Electrolyte Interface Formation in Lithium-Ion Batteries

This article presents a multi-scale model to simulate and analyze the formation of Solid Electrolyte Interface (SEI). A macroscopic model of battery and SEI is coupled with an atomistic kinetic Monte Carlo model for surface reactions. The developed multi-scale algorithm allows numerical simulation of key degradation mechanisms over long time and length scales. As a practical example, a full discharge process is simulated. The results show data exchange between stochastic and deterministic model as well as exemplary effects of reaction mechanisms on layer structure and battery performance. This novel approach enables simulations and detailed studies of complex SEI layer formation processes.