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

Publication Type

Journal Article

Date Published

01/2018

Authors

DOI

Abstract

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.

Journal

The Journal of Physical Chemistry Letters

Volume

9

Year of Publication

2018

Issue

3

ISSN

1948-7185

Organization