Publication date: 10th April 2024
Dislocations have been observed in layered transition-metal oxide cathodes both in cycled and uncycled materials. They mediate stacking transitions which accompany phase transistions and also play a role for relaxing coherency strains. Since irreversible glide due to lattice invariance or local compositional changes can initiate a catastrophic sequence of degradation mechanisms a better understanding of the nature of dislocations is needed.
In this study we present explicit ab initio atomistic dislocation models of LiCoO2 and LiNiO2 by combining density functional theory and anisotropic linear elasticity theory. We characterize screw dislocations and find a peculiarly compliant behavior of LiNiO2 due to the interaction of Jahn–Teller distortions with the dislocation strain field. Moreover, we determine the segregation tendency of Li vacancies to dislocation core. Finally, we characterize stacking fault energies as a function of Li content and quantify the extent to which excess Ni hinders stacking-sequence changes. The results shed light on the role of dislocations for understanding and optimization of the chemomechanical behavior of cathode active materials during battery operation.
This work was supported by BASF SE. Computing time provided at the NHR Centers NHR4CES at TU Darmstadt (Project No. p0020076) is gratefully acknowledged. This is funded by the Federal Ministry of Education and Research and the state governments participating on the basis of the resolutions of the GWK for national high performance computing at universities (www.nhr-verein.de/unsere-partner).
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