Nguyen Thi Thanh Ha, Phan Quan, Tran Van Hong, Le Van Vinh

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Abstract

Abstract: We perform a molecular dynamics simulation to study the microstructure and dynamical properties in large silica model at liquid state. The models consisting of 19998 atoms were constructed under a wide range of pressure (0-20 GPa) and at 3500K temperature. Structural characteristics were clarified through the pair radial distribution function (PRDF), the distribution of SiOx coordination units and network structure. The result shows that these liquids consist of identical units SiO4, SiO5 and SiO6 and have common partial O―Si―O angle distribution. Furthermore, the major change in the diffusion mechanism under pressure is also considered and discussed.


 Keywords: Molecular dynamics, structure, coordination units, diffusion, network structure.


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