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Meeting Materials Science & Technology 2020
Symposium Glasses, Optical Materials, and their Functional Applications: Current Issues in Science & Technology
Presentation Title Elucidating Defect Behaviors and Lithium Ion Diffusion Mechanisms in Solid State Electrolytes from Atomistic Computer Simulations
Author(s) Jincheng Du
On-Site Speaker (Planned) Jincheng Du
Abstract Scope The key of developing solid state electrolytes for energy storage and other applications is to improve the ionic conductivity, which is usually sluggish due to slow ion mobility in solids. I present our recent studies using atomistic simulations to elucidate the conduction mechanisms, particularly the effects of defects and composition on ion diffusion in LAGP, a NASCON-structured lithium solid-state electrolyte. Both static and dynamic simulations are used to study ion diffusion as a function of composition Li1+xAlxGe2-x(PO4)3(0.1≤ x≤0.8), where Al3+ ion gradually introduced to replace Ge4+ while Li+ ion added to balance the charge. Defect formation and association energetics and diffusion energy barriers from dynamics simulations are combined with structural characterizations around the defect sites. Tracking ion mobility at atomic scale is used to monitor ion diffusion pathways. The information is used to develop into diffusion mechanisms and strategy to design better solid-state electrolytes.
Proceedings Inclusion? Undecided


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Elucidating Defect Behaviors and Lithium Ion Diffusion Mechanisms in Solid State Electrolytes from Atomistic Computer Simulations
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