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

Year 2021, Volume: 11 Issue: 2, 87 - 90, 20.12.2021

Fatih Ahmet Çelik

https://doi.org/10.17678/beuscitech.1018226

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

Supporting Institution

Bitlis Eren University Scientific Research coordination center

Project Number

2021.13

Thanks

We grateful to Bitlis Eren University Scientific Research coordination center (BEBAP Project number 2021.13) for the financial support of this work

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