Modeling framework for multiphysics-multiscale behavior of Si–C composite anode

Abstract To achieve the urgent requirement for high energy density in lithium-ion batteries, Si–C composite anode has been spotlighted as one of the most promising alternatives for next-generation batteries. A comprehensive computational model is indispensable in the developing process of the excellent performance of anode material due to the low-realizability, inconvenience, and high-cost of experiments. Herein, a simultaneous multiphysics-multiscale model aiming at the Si–C composite anode was developed. This model was then used to study the effects of Si percentage, mechanical constraint and charging rate in terms of electrochemical and mechanical performances. A better design to achieve high capacity was proposed based on the computational results. Results provide a powerful tool in the design, development, and evaluation of high energy density lithium-ion batteries.