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Ionic Interdiffusion at Cathode-Solid-Electrolyte Interface: A Machine Learning-Assisted Multiscale Investigation and Mitigation Strategies
Musawenkosi K. Ncube, Pallab Barai, Selva Chandrasekaran Selvaraj +3
Future lithium-based batteries are expected to use solid electrolytes to achieve higher energy density and fast charge capabilities. The majority of solid electrolytes are thermody…
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…
Interactive Multiscale Modeling to Bridge Atomic Properties and Electrochemical Performance in Li-CO Battery Design
Mohammed Lemaalem, Selva Chandrasekaran Selvaraj, Ilias Papailias +5
Li-CO batteries are promising energy storage systems due to their high theoretical energy density and CO fixation capability, relying on reversible LiCO/C formation…
Mechanisms and Stability of Li Dynamics in Amorphous Li-Ti-P-S-Based Mixed Ionic-Electronic Conductors: A Machine Learning Molecular Dynamics Study
Selva Chandrasekaran Selvaraj, Daiwei Wang, Donghai Wang +1
Mixed ionic-electronic conductors (MIECs) exhibit both high ionic and electronic conductivity to improve the battery performance. In this work, we investigate the mechanism and sta…
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…