Electrostatic estimation of intercalant jump-diffusion barriers using finite-size ion models

<div> <div> <div> <p>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 estimating electrostatic solvent effects. Because of its efficiency, our <b>p</b>otential o<b>f</b> <b>e</b>lectrostatics-<b>f</b>inite <b>i</b>on <b>s</b>ize (<b>PfEFIS</b>) barrier estimation scheme will enable rapid identification of materials with good ionic mobility. </p> </div> </div> </div>