Yujie Chen

Origin of the Enhanced Lithium-Ion Conductivity in Lithium-Site Supervalent-Doped Li7La3Zr2O12 Revealed by Machine Learning Molecular Dynamics Simulations

Garnet-type Li7La3Zr2O12 (LLZO) is a promising solid electrolyte, but its highly conductive cubic phase is metastable at room temperature. We investigate lithium-ion migration mechanisms in LLZO using machine-learning molecular dynamics (MLMD), which achieves near-AIMD accuracy while enabling nanosecond-scale simulat...