Mechanisms and Stability of Li Dynamics in Amorphous Li-Ti-P-S-Based Mixed Ionic-Electronic Conductors: A Machine Learning Molecular Dynamics Study
This study employs machine-learning force fields to conduct large-scale molecular dynamics simulations, revealing that optimal Li-ion transport and channel stability in amorphous Ti-doped lithium phosphorus sulfide electrolytes occur at 10% and 20% Ti concentrations via free-volume diffusion facilitated by disordered Li-S polyhedra.