Predicting ionic conductivity of sulfide glass solid-state electrolytes using max-flow methodology.

Disordered materials such as glasses are promising candidates as solid-state electrolytes for batteries, but they tend to exhibit low ionic conductivity and current methods for investigating and predicting the ionic conductivity of electrolyte materials are inefficient. Here, we propose a framework that summarizes the topological properties of the electrolyte material's atomic structure with a weighted graph based on periodic boundary conditions. We then compute a variation of the max-flow algorithm, a commonly used model in continuum models of transportation and liquid flow, on this summary and show that it is compatible with the simulated periodic atomic structures. Using molecular dynamics simulations of various glassy solid-state electrolyte families including both mobile lithium and sodium ions, we validate the approach by showing a positive correlation between the area-normalized maximum flow predicted from the static glass structures and the ionic conductivity as obtained from the simulations, especially in the case of high-conductivity sulfide glass electrolytes. We envision that the developed methodology, which only relies on static atomic structure, will accelerate the discovery of highly conductive sulfide glassy electrolytes for high-performance all-solid-state batteries.