Revealing cobalt-induced Li-ion trapping at the LATP/LCO interface with a fine-tuned machine learning interatomic potential

Abstract

We investigate how Co migration from LiCoO₂ into the solid electrolyte LATP impacts Li-ion transport using fine-tuned machine learning interatomic potentials. Our simulations reveal that Co substitution at Ti sites induces local Li-ion trapping and disrupts long-range diffusion pathways. This study provides atomistic insights into interfacial resistance in all-solid-state batteries and highlights a predictive framework for interface design.