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 Locationhttps://pubs.acs.org/doi/abs/10.1021/acs.jpclett.7b03199
© 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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