High-throughput ab-initio calculations: materials for energy storage

Abstract

At present time, sodium-based batteries are considered as the most viable candidates for replacing widespread lithium batteries. Al- and K-based materials (among others) are also envisaged as prospective compounds for the next generation of solid state batteries (SSB). We are calculated the possible migration pathways for a number of Na-, Al-,K- and Li-conductive materials and selected new perspective compounds from ICSD database using ToposPro package, specially designed for study of super-ionic conductors. For the most promising compounds a careful analysis using DFT calculations was performed. The combined study with both topological and DFT approaches is crucial to gain insight into the main features of ionic conductivity.