- Bitlis Eren University Journal of Science and Technology
- Vol: 11 Issue: 2
- Study on crystallization process of SiO2 based SiO2-Li2O nano-wire glass ceramic: A molecular dynami...
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 Çelik
Pages : 87-90
Doi:10.17678/beuscitech.1018226
View : 9 | Download : 4
Publication Date : 2021-12-20
Article Type : Research
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 (DFT). For this purpose, the extended tight-binding with self-consistent charge (SCC-DFTB) was used to investigate the geometric optimization and molecular dynamics (MD) process for model system. The structural development was analysed by radial distribution function (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