Simulation-driven Selection of Electrode Materials Based on Mechanical Performance for Lithium-Ion Battery.

Experimental and numerical studies have shown that mechanical loading associated with lithiation/delithiation may limit the useful life of battery electrode materials. The paper presents an approach to parameterize and compare electrode material performance based on mechanical stability. A mathematical model was developed to determine particle deformation and stress fields based upon an elastic-perfectly plastic constitutive response. Mechanical deformation was computed by combining the stress equilibrium equations with the electrochemical diffusion of lithium ions into the electrode particle. The result provided a time developing stress field which shifts from purely elastic to partially plastic deformation as the lithium-ion diffuses into the particle. The model was used to derive five merit indices that parameterize mechanical stability of electrode materials. The merit indices were used to analyze the mechanical stability for the six candidate electrode materials-three for anode materials and three for the cathode material. Finally, the paper suggests ways to improve the mechanical performance of electrode materials and identifies mechanical properties that need to be considered for selection and optimal design of electrode materials.