Study on crystallization process of SiO2 based SiO2-Li2O nano-wire glass ceramic: A molecular dynamics simulation based on SCC-DFTB calculations

The aim of this study was to investigate the crystallization behavior nano-wire SiO2-Li2O glass ceramic during slow cooling process by using density functional theory (DFT). For purpose, extended tight-binding with self-consistent charge (SCC-DFTB) used geometric optimization and molecular dynamics (MD) for model system. structural development analysed radial distribution function (RDF) at determined temperatures. results show that system tends lower temperatures transforms from liquid phase crystal a rate.