Li-Ion Conduction Behaviors of Glass-Ceramic Lithium Thiophosphates: Empirical Force Fields and Molecular Dynamics Simulations

摘要

The all-solid-state batteries (ASSBs) have drawn increasing interests and demands as the next-generation rechargeable Li-ion batteries (LIBs) for electric vehicles and energy storage devices since they have much more potentials than conventional LIBs. However, all we know any further advances in ASSBs are not possible without solving the current raising issues of ASSBs, such as low Li-ion conductivity (σ_(ion)), structural instability, and high resistance of electrode/electrolyte interface. Recently, sulfide-based ASSBs are exhibiting the best performance approaching to the commercialization stage with various material advantages (e.g., excellent σ_(ion), room-temperature formability, and so on). Despite various recent studies on the development of advanced ASSBs, fundamental understanding of fast Li-ion conductors are still lacking. Here, we present an analysis of the Li-ion migration behavior of glass-ceramic (Li_2S)_(0.75)(P_2S_5)_(0.25) (LPS) structure, a topic that has not yet been investigated, by employing molecular dynamics (MD) simulations.