Molecular Dynamic Study on Structure of Interface Formed by Binding Flat Amorphous Silica Surfaces at High Temperatures

概要

論文の詳細を見る
The structure of the interface formed by the binding of flat amorphous silica ($a$-SiO2) surfaces at high temperatures was investigated by molecular dynamics simulation. The surface before binding was formed by the same method as that previously used for studying the $a$-SiO2 surface [J. Appl. Phys. 92 (2002) 4408], in which a slab of silica sandwiched by two vacuum regions is used as the unit cell under three-dimensional periodic boundary conditions. The surfaces were contacted by reducing the cell size along the vacuum-sandwiched direction progressively up to the size of the simulation cell being the same as that of the bulk silica. The system was then heated at high temperatures up to 3000 K and quenched to 300 K. Although the coordination numbers of almost all atoms are regular, that is, four for Si and two for O, at temperatures higher than 2500 K, the density of the interface remained lower than that of the bulk region.
Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
2005-10-15