171 citations · 308 across the 27 of their papers we have counts for
27 papers
Solvation Restructuring Accelerates Early SEI Nucleation in Lithium Metal Batteries
Syed Mustafa Shah, Mohammed Lemaalem, Anh T. Ngo
The development of high-energy-density lithium metal batteries is limited by electrolyte instability and the poorly understood onset of solid-electrolyte interphase (SEI) formation…
Revealing Short- and Long-range Li-ion diffusion in LiMnO from finite-temperature dynamical mean field theory
Alex Taekyung Lee, Kristin A. Persson, Anh T. Ngo
LiMnO is a key component of Li-excess layered cathodes of the form ( = Mn, Ni, Co, \dots), yet its role in setting Li-ion…
Atomic-Scale Mechanisms of Li-Ion Transport Mediated by Li10GeP2S12 in Composite Solid Polyethylene Oxide Electrolytes
Syed Mustafa Shah, Musawenkosi K. Ncube, Mohammed Lemaalem +8
Polymer electrolytes incorporating LiGePS (LGPS) nanoparticles show promise for solid-state lithium batteries owing to their enhanced ionic conductivity, though…
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…
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…