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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

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

2020 Alfred R. Cooper Young Scholar Award Presentation: Beyond the Average: A Statistical Mechanical Exploration of Topological Fluctuations in Glass-Forming Systems
Cooper Distinguished Lecture: Exploring the Amorphous State of Matter by Roaming About the Network Building Blocks
Decoding Structure-Dynamics Correlations in SiO2 Supercooled Liquid by Machine Learning
Development of YAG-alumina Composites for the Lightening Applications
Effect of Nanoscale Phase Separation on the Fracture Behavior of Glasses: Toward Tough, Yet Transparent Glasses
Effect of Transition Metal Impurities on the Properties of ZnSe Single Crystals
Elucidating Defect Behaviors and Lithium Ion Diffusion Mechanisms in Solid State Electrolytes from Atomistic Computer Simulations
Enhanced Optical Nonlinearity in Bismuth Borosilicate Glass Dispersed with Eu2O3 Stabilized Gold Nanoparticles
Glasses beyond Megabar Pressures
Melt-Quenching vs. Sol-gel vs. Vapor Deposition vs. Irradiation: Influence of the Synthesis Method on the Structure of SiO2
Photo-elastic Confirmation of Fast Surface Relaxation of Silica Glasses in the Presence of Water
Relative Roles of O and Si in Crack Nucleation and Propagation Mechanisms in Amorphous Silica
Surface Reactivity of Multi-component Glasses
Terahertz Time-domain Spectroscopy of Glasses

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