Investigation into diffusion induced plastic deformation behavior in hollow lithium ion battery electrode revealed by analytical model and atomistic simulation

• Diffusion induced stress is established.
• Yield stress is dependent upon concentration.
• Plastic deformation induced stress lowers tensile stress.
• Plastic deformation suppresses crack nucleation.
• Plastic deformation occurs not only at lithiated phase but also at electrode interior.

This paper is theoretically suggested to describe diffusion induced stress in the elastoplastic hollow spherical silicon electrode for plastic deformation using both analytical model and molecular simulation. Based on the plastic deformation and the yield criterion, we develop this model accounting for the lithium-ion diffusion effect in hollow electrode, focusing on the concentration and stress distributions undergoing lithium-ion insertion. The results show that the two ways, applied compressive stress to inner surface or limited inner surface with higher concentration using biological membranes maintaining concentration difference, lead to the compressive stress induced by the lithium-ion diffusion effect. Hollow spherical electrode reduces effectively diffusion induced stress through controlling and tuning electrode parameters to obtain the reasonably low yield strength. According to MD simulations, plastic deformation phenomenon not only occurs at interface layer of lithiated phase, but also penetrates at electrode interior owning to confinement imposed by lithiated phase. These criteria that radial and hoop stresses reduce dramatically when plastic deformation occurs near the end faces of hollow electrode, may help guide development of new materials for lithium-ion batteries with enhanced mechanical durability, by means of reasonable designing yield strength to maintain mechanical stress below fracture strength, thereby increasing battery life.

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