Fig. 1: Structural fingerprints in the transition from ordered to disordered electrolytes.
From: Disorder-induced enhancement of lithium-ion transport in solid-state electrolytes
a Pair distribution function g(r) of β-Li3PS4 electrolytes simulated by molecular dynamics simulations using machine learning interatomic potential (MLIP), DFT-based ab initio molecular dynamics (AIMD) simulations, and classical molecular dynamics (CMD) simulations33. b Atomic snapshots of β-Li3PS4 (top) and glassy Li3PS4 (bottom) electrolyte configurations. c Atomic snapshot of the glass-ceramic Li3PS4, depicting the amorphization distribution (Eq. 6) of the constructed glass-ceramic along the y-axis at the top. d Element concentration and density profiles for the glass-ceramic Li3PS4 from panel c. The gray rectangle and dashed line highlight the internal interface between the ordered and disordered phases and the exemplified crystalline plane. e Radial distribution function (RDF) of Li-S pairs and integrated RDFs for glassy-, β-, and glass-ceramic Li3PS4. The RDFs are shown as solid lines, while the integrated RDFs are represented by dashed lines. f Angular distribution function of S-P-S. g Fractions of thiophosphate anions in glassy-, β-, and glass-ceramic Li3PS4 system. Source data are provided as a Source Data file.
