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Disordered rocksalt (DRX) Li3V2O5 is a promising candidate for anode inrechargeable lithium-ion batteries because of its ideal low voltage, high ratecapability, and superior cycling stability. Herein, we presents a comprehensivestudy of intercalation chemistry of the DRX-Li3V2O5 anode using densityfunctional theory calculations combined with machine learning clusterexpansions and interatomic potentials. The predicted voltage profile of thedisordered Li3V2O5 anode at room temperature based on Monte Carlo simulationswith a fitted cluster expansion model is in excellent agreement withexperiments. In contrast to previous DFT results, we find that Li ionspredominately intercalate into tetrahedral sites during charging, while themajority of Li and V ions at octahedral sites remain stable. In addition, MDsimulations with a fitted moment tensor potential attribute the fast-chargingcapability of DRX-Li3V2O5 to the facile diffusivity of Li+ via tetrahedral -octahedral - tetrahedral pathway. We further suggest tuning the Li:V ratio as ameans to trade off increased lithiation capacity and decreased anode voltage inthis system. This work provides in-depth insights into the high-performanceDRX-Li3V2O5 anode, and paves the way to the discovery of other disordered anodematerials.

The Intercalation Chemistry of the Disordered RockSalt Li3V2O5 Anode from Cluster Expansions and Machine Learning Interatomic Potentials