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J. Korean Ceram. Soc. > Volume 44(6); 2007 > Article
Journal of the Korean Ceramic Society 2007;44(6): 319.
doi: https://doi.org/10.4191/kcers.2007.44.6.319
특정 온도에서 용융 실리카의 확산거동 및 구조분석
한국기술교육대학교 신소재공학과
Structural Properties and Diffusion Behaviors of Liquid Silica at Finite Temperatures
Byoung-Min Lee
Department of Materials Engineering, Korea University of Technology and Education
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.
Key words: Molecular dynamics, $SiO_2$, Structural properties
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