The influence of anisotropic surface stresses and bulk stresses on defect thermodynamics in LiCoO2 nanoparticles
The demand for higher specific capacity and rate capability has led to the adoption of nanostructured electrodes for lithium-ion batteries. At these length scales, surface effects gain an appreciable impact not only on the electrochemical and mechanical behavior of the electrode material, but also on defect thermodynamics. The focus of this study is the distribution of surface-induced bulk stresses in a LiCoO2 nanoparticle and their impact on the migration of Li vacancies. LiCoO2 is a prototypical cathode material, where the diffusion of Li is mediated by the vacancy mechanism.