Disentangling Cation and Anion Dynamics in Li₃PS₄ Solid Electrolytes.

ABSTRACT: A prerequisite for the realization of solid-state batteries is the development of highly conductive solid electrolytes. Li₃PS₄ is the archetypal member of the highly promising thiophosphate family of Li-ion conductors. Despite a multitude of investigations into this material, the underlying atomic-scale features governing the roles of and the relationships between cation and anion dynamics, in its various temperature-dependent polymorphs, are yet to be fully resolved. On this basis, we provide a comprehensive molecular dynamics study to probe the fundamental mechanisms underpinning fast Li-ion diffusion in this important solid electrolyte material. We first determine the Li-ion diffusion coefficients and corresponding activation energies in the temperature-dependent γ

SUBMITTER: Forrester FN 

PROVIDER: S-EPMC9753599 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature