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Understanding the atomistic mechanism of ion conduction in solid electrolytesis critical for the advancement of all-solid-state batteries. Glass-ceramics,which undergo crystallization from a glass state, frequently exhibit uniqueproperties including enhanced ionic conductivities compared to both theoriginal crystalline and glass forms. Despite these distinctive features,specific details regarding the behavior of ion conduction in glass-ceramics,particularly concerning conduction pathways, remain elusive. In this study, wedemonstrate the crystallization process of glass-Li$_3$PS$_4$ through moleculardynamics simulations employing machine learning interatomic potentialsconstructed from first principles calculation data. Our analyses of Liconduction using the obtained partially crystallized structures reveal that thediffusion barriers of Li decrease as the crystallinity in Li$_3$PS$_4$glass-ceramics increases. Furthermore, Li displacements predominantly occur inthe precipitated crystalline portion, suggesting that percolation conductionplays a significant role in enhanced Li conduction. These findings providevaluable insights for the future utilization of glass-ceramic materials.

Enhanced ionic conductivity through crystallization of glass-Li$_3$PS$_4$ by machine learning molecular dynamics simulations