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The influence of elastic strain on the lithium vacancy formation andmigration in bulk LiCoO2 is evaluated by means of first-principles calculationswithin density functional theory (DFT). Strain dependent energies aredetermined directly from defective cells and also within linear elasticitytheory from the elastic dipole tensor (Gij) for ground state and saddle pointconfigurations. We analyze finite size-effects in the calculation of Gij,compare the predictions of the linear elastic model with those obtained fromdirect calculations of defective cells under strain and discuss thedifferences. Based on our data, we calculate the variations in vacancyconcentration and mobility due to the presence of external strain in bulkLiCoO2 cathodes. Our results reveal that elastic in-plane and out-of-planestrains can significantly change the ionic conductivity of bulk LiCoO2 by anorder of magnitude and thus strongly affect the performance of Li-secondarybatteries.

Influence of elastic strain on the thermodynamics and kinetics of lithium vacancy in bulk LiCoO2