한국세라믹학회지 (Journal of the Korean Ceramic Society)

  • 제44권6호
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  • Pages.319-324
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  • 2007
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  • 1229-7801(pISSN)
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  • 2234-0491(eISSN)
한국세라믹학회 (The Korean Ceramic Society)
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특정 온도에서 용융 실리카의 확산거동 및 구조분석

Structural Properties and Diffusion Behaviors of Liquid Silica at Finite Temperatures

  • 이병민 (한국기술교육대학교 신소재공학과)
  • Lee, Byoung-Min (Department of Materials Engineering, Korea University of Technology and Education)
  • 발행 : 2007.06.30
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초록

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.

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참고문헌

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