%0 Journal Article
%A Nils E. R Zimmermann
%A Daniel C. Hannah Hannah
%A Ziqin Rong
%A Miao Liu
%A Gerbrand Ceder
%A Maciej Haranczyk
%A Kristin A Persson
%B The Journal of Physical Chemistry Letters
%D 2018
%G eng
%N 3
%P 628 - 634
%R 10.1021/acs.jpclett.7b03199
%T Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models
%V 9
%8 01/2018
%! J. Phys. Chem. Lett.
%X <p><span>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.</span></p>