Molecular Dynamics Study of the Structure in Vitreous Silica with COMPASS Force Field at Elevated Temperatures
Vitreous silica, as high temperature resistant material, has not been completely studied with the influence of extreme working conditions due to experimental limitations. In this work, the structure correlations of vitreous silica were investigated by molecular dynamics method at elevated temperatures from 0 K to 4000 K. COMPASS force field was firstly used in simulating vitreous silica. The temperature dependence of volume for vitreous silica was studied and a maximum of volume was found. The calculated density and the thermal expansion coefficient are close to experimental results. The evolutions of structure in thermal history were discussed in detail. The correlations between the average Si-O bond length and the Si-O-Si bond angle is shown in agreement with the studies used other potentials in literatures. It is proved that the COMPASS force field is appropriate for simulating vitreous silica in some extent, especially in depicting the Si-O interaction and the [SiO4] tetrahedron. Finally, the origin of the volume maxima was discussed based on the analysis of the structure.
Yafang Han et al.
Y. F. Ding et al., "Molecular Dynamics Study of the Structure in Vitreous Silica with COMPASS Force Field at Elevated Temperatures", Materials Science Forum, Vols. 546-549, pp. 2189-2193, 2007