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

Authors : Fatih Ahmet ÇELİK

Pages : 87-90

Doi:10.17678/beuscitech.1018226

View : 12 | Download : 9

Publication Date : 2021-12-20

Article Type : Research Paper

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