Topological graph-based analysis of solid-state ion migration

Abstract To accelerate the development of ion conducting materials, we present a general graph-theoretic analysis framework for migration in any crystalline structure. The nodes graph represent metastable sites migrating and edges discrete events between adjacent sites. Starting from collection possible sites, assigns weight to by calculating individual energy barriers those Connected pathways periodic simulation cell corresponding macroscopic are identified searching lowest-cost cycle graph. exemplify utility framework, automatic analyses Li different polymorphs VO(PO 4 ), with resulting identification two distinct crystal structures simple demonstrating overall <300 meV barriers.