Molecular dynamics of vitreous silica — Variations in potentials and simulation regimes

Abstract

Two potential sets, and three thermodynamic regimes were utilised in MD simulations to prepare the corresponding structures of vitreous silica. Standard structure descriptors as RDF's, angle distributions, and primitive ring distributions showed subtle differences among glasses. Structural defects as overcoordinations and dangling bonds revealed higher sensitivity to both used potential sets and TD conditions. Overcoordination is largely driven by the density while the amount of dangling bonds is given by the type of the potential. Connectivity that balances under- and over-coordination is determined rather by TD conditions than type of potential used. Ring distribution as well as radial distribution function of rings shows robustness to alternating conditions of simulation.