Multiscale Simulation of the Coupled Chemo-Mechanical Behavior of Porous Electrode Materials by Direct FE2 Method

Abstract

Application of porous electrode materials has sparked significant interest as a strategy to mitigate traditional electrode mechanical failure arising from its intercalation-induced large volume change. In this work, a thermal analogy method is employed for implementing the coupled chemo-mechanical model into the finite element (FE) package ABAQUS via user subroutines UMATHT and UMAT, which is used to model the lithium (Li) diffusion and the resulting deformation of the electrode during charge-discharge cycling. This work presents a Direct FE² method for modeling the chemo-mechanically coupled behavior of porous electrode materials by establishing the macro-microscopic scale transitions through concentration and displacement DOFs and the representative volume element (RVE) volume scaling relationship. The two-scale numerical simulations can be implemented in a single computational scheme. Within the present computational framework, the Li diffusion and mechanical deformation in the porous silicon electrode during charging and discharging are easily simulated in the typical FE package. Benchmarked against the traditional direct full-field numerical computational method, the Direct FE² method is validated to present significant computational efficiency improvements through two numerical examples, the constrained expansion and the pre-compression expansion of porous electrode, by 99.27% and 94.55%, respectively, while maintaining the high precision.