PNNL

Abstract

Optimizing solid electrolyte design for its application in Li-ion and Li-metal batteries requires a fundamental understanding of the mechanism of ion and electron transport in the material at the nano- to micron-scales. We have performed simulations of Li+ and electron conductivity in lithium phosphorus oxynitride, one of the most widely used solid electrolytes, using novel hierarchical multiscale models. By comparing the results of one- and three-dimensional models we show that for this material with complex non-linear Li+ diffusion pathways three-dimensional description is essential for reproducing experimentally measured conductivity. We also suggest some basic principles to design optimum electrolyte tailored for low and high temperature regimes.