| 특정 온도에서 용융 실리카의 확산거동 및 구조분석 |
| 이병민 |
| 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 |
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| ABSTRACT |
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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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