Descriptor and Scaling Relations for Ion Mobility in Crystalline Solids.

Abstract

Ion mobility is a critical performance parameter not only in electrochemical energy storage and conversion but also in other electrochemical devices. On the basis of first-principles electronic structure calculations, we have derived a descriptor for the ion mobility in battery electrodes and solid electrolytes. This descriptor is entirely composed of observables that are easily accessible: ionic radii, oxidation states, and the Pauling electronegativities of the involved species. Within a particular class of materials, the migration barriers are connected to this descriptor through linear scaling relations upon the variation of either the cation chemistry of the charge carriers or the anion chemistry of the host lattice. The validity of these scaling relations indicates that a purely ionic view falls short of capturing all factors influencing ion mobility in solids. The identification of these scaling relations has the potential to significantly accelerate the discovery of materials with desired mobility properties.