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Meeting Materials Science & Technology 2020
Symposium Glasses, Optical Materials, and their Functional Applications: Current Issues in Science & Technology
Presentation Title Decoding Structure-Dynamics Correlations in SiO2 Supercooled Liquid by Machine Learning
Author(s) Emily Li
On-Site Speaker (Planned) Emily Li
Abstract Scope The dynamics of silicate liquids and supercooled liquids plays a key role in glass manufacturing and geology. However, the relationship between the dynamics of silicate glasses and their atomic structure remains unclear, as intuitive structural metrics are only weakly correlated to dynamics. Because of its ability to discover complex patterns within data, machine learning is considered as a powerful tool to map structure to dynamics by revealing complex structure characteristics. Based on molecular dynamic simulations of silica supercooled liquid, a classification machine learning model was developed to investigate the structure origin. By interpreting the results of the model, we extracted a non-intuitive structural metric (called “softness”) that exhibits a strong correlation with the displacement of the oxygen atoms. This non-intuitive structural fingerprint, based merely on the initial atomic positions, serves as an appropriate structural descriptor to predict silica’s dynamics. More generally, this approach offers a promising route to decipher the relationship between atomic structure and dynamics.
Proceedings Inclusion? Undecided


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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