Finite Element Analysis for Li Batteries at the Mesoscale

Li batteries are the most commercially established and widely utilized energy storage systems in the world. However, the rapid development of technology has led to stringent demands on Li batteries, necessitating the need for higher energy density, longer cycle life, improved safety, and reduced costs. As a result, the development of next‐generation high‐performance Li batteries faces numerous challenges, which require a comprehensive understanding of the fundamental mechanisms and accelerate material exploration and production to meet industrial requirements. However, the critical behaviors of batteries cannot be fully analyzed at the microscale and macroscale, owing to the random and disordered distribution of materials at the mesoscale. To investigate the effects of particles, pores, interfaces, component distribution, and other mesoscale structures on electrochemical processes, finite element analysis has been extensively applied by solving coupled multi‐physics equations. Hence, this review draws on representative and recent studies to introduce the basic principles and workflow of finite element analysis, followed by a clarification of its applicable scope in comparison with density functional theory and molecular dynamics. Then, the applications of finite element analysis in Li batteries are systematically summarized, with particular emphasis on: 1) Li + transport in electrolytes; 2) charge transfer between electrodes and electrolytes; 3) degradation behaviors and evolution of active materials; 4) accelerating design and selection of electrode parameters. Overall, this review outlines the fundamental principles, workflow, and application scope of finite element analysis, while highlighting its specific calculations in Li batteries. Furthermore, it provides prospects and suggestions for advancement of finite element analysis in the development of next‐generation high‐performance Li batteries.