First Principles Molecular Simulations Of Soda-Lime-Silica Glass

This work aims to explore possible applications of the ab initio molecular dynamics (MD) in modeling of soda-lime-silica glass and melt doped with admixtures. Preparation of the basic glass by the MD simulation from scratch is described. The structure analysis of the NCS glass is presented in the form of total and partial radial distribution functions, coordination numbers and fractions of Qn units. The reasonable first neighbor distances were obtained, even if a rather small basis set of electronic wave-functions and softer pseudopotentials for atomic core regions were applied.