Influence of Br${}^{-}$/S${}^{2-}$ site-exchange on Li diffusion mechanism in Li${}_6$PS${}_5$Br -- a computational study

Marcel Sadowski, Karsten Albe

We investigate the influence of Br${}^{-}$/S${}^{2-}$ site-exchange on lithium diffusion in the agyrodite-type solid electrolyte Li${}_6$PS${}_5$Br by ab-initio molecular dynamics simulation…