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Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models

  • Author(s): Zimmermann, NER
  • Hannah, DC
  • Rong, Z
  • Liu, M
  • Ceder, G
  • Haranczyk, M
  • Persson, KA
  • et al.

Published Web Location

https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.7b03199
No data is associated with this publication.
Abstract

© 2018 American Chemical Society. We report on a scheme for estimating intercalant jump-diffusion barriers that are typically obtained from demanding density functional theory-nudged elastic band calculations. The key idea is to relax a chain of states in the field of the electrostatic potential that is averaged over a spherical volume using different finite-size ion models. For magnesium migrating in typical intercalation materials such as transition-metal oxides, we find that the optimal model is a relatively large shell. This data-driven result parallels typical assumptions made in models based on Onsager's reaction field theory to quantitatively estimate electrostatic solvent effects. Because of its efficiency, our potential of electrostatics-finite ion size (PfEFIS) barrier estimation scheme will enable rapid identification of materials with good ionic mobility.

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