most citedUnveiling the Lithium-Ion Transport Mechanism in Li2ZrCl6 Solid-State Electrolyte via Deep Learning-Accelerated Molecular Dynamics Simulations

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cond-mat.mtrl-sci2025★ 4 cited

Unveiling the Lithium-Ion Transport Mechanism in Li2ZrCl6 Solid-State Electrolyte via Deep Learning-Accelerated Molecular Dynamics Simulations

Hanzeng Guo, Volodymyr Koverga, Selva Chandrasekaran Selvaraj +1

Lithium zirconium chlorides (LZCs) present a promising class of cost-effective solid electrolyte for next-generation all-solid-state batteries. The unique crystal structure of LZCs…

cond-mat.mtrl-sci2024

Exploring Li-ion Transport Properties of LiTiCl: A Machine Learning Molecular Dynamics Study

Selva Chandrasekaran Selvaraj, Volodymyr Koverga, Anh T. Ngo

We performed large-scale molecular dynamics simulations based on a machine-learning force field (MLFF) to investigate the Li-ion transport mechanism in cation-disordered LiTiCl…