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http://dx.doi.org/10.4191/KCERS.2007.44.6.319

Structural Properties and Diffusion Behaviors of Liquid Silica at Finite Temperatures  

Lee, Byoung-Min (Department of Materials Engineering, Korea University of Technology and Education)
Publication Information
Journal of the Korean Ceramic Society / v.44, no.6, 2007 , pp. 319-324 More about this Journal
Abstract
The structural properties of $SiO_2$ liquid at finite temperatures have been investigated by molecular dynamics (MD) simulations utilizing the Tersoff interatomic potential. During cooling process, the $SiO_2$ liquid structure quenched with a cooling rate of $1.0{\times}10^{11}K/sec$ shows the traditional properties observed in the experiments. The coordination defects of system decrease with decreasing temperature up to 17%. The $SiO_2$ glass quenched up to 1600 K contains defects consisting of the fivefold coordination of Si, and the threefold coordination of O atoms. The calculated diffusion coefficients which are calculated by monitoring. the mean-square displacement of atoms drop to almost zero below 3000 K ($<10^{-6}\;cm^2/sec$) but has a fluctuations at low temperature. The structure properties of $SiO_2$ liquid shows a significant dependence on the temperature during cooling process. Bond-angle distribution at around $120^{\circ}$ originate from the O and Si atoms consisting of the over-coordinated O atoms.
Keywords
Molecular dynamics; $SiO_2$; Structural properties;
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Times Cited By KSCI : 1  (Citation Analysis)
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