Published May 3, 2021 | Version v1
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On-the-fly assessment of diffusion barriers of disordered transition metal oxyfluorides using local descriptors

  • 1. Department of Energy Conversion and Storage, Technical University of Denmark, Kgs. Lyngby, DK-2800, Denmark

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Description

The dataset contains the result of 48 Nudged Elastic Band calculations of Li(2-x)VO2F diffusion barriers in the format of Atomic Simulation Environment (ASE) trajectories. The NEB was performed with VASP, using projector augmented-wave (PAW) method to describe electron-ion interaction. The disordered rock salt cells were created using a 3 x 4 x 4 supercell containing 96 atoms (in case of no vacancies). PBE is used as XC functional while a rotationally invariant Hubbard U correction was applied to the d orbital of V with a U value of 3.25 eV. See more details in the paper.

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References

Journal reference (Paper in which the data is described and a prediction model is devised based on the data.)
J. H. Chang, P. B. Jørgensen, S. Loftager, A. Bhowmik, J. M. G. Lastra, T. Vegge, Electrochima Acta 388, 138551 (2021), doi: 10.1016/j.electacta.2021.138551