| A new design of SiO2–Na2O–Al2O3 glass–ceramic and determination of elastic modulus and density of states via molecular dynamics simulations based on density functional tight-binding calculations |
| Fatih Ahmet Celik |
| Physics Department, Faculty of Arts and Sciences, Bitlis Eren University, 13000 Bitlis, Turkey |
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Received: December 29, 2021; Revised: March 17, 2022 Accepted: March 27, 2022. Published online: April 12, 2022. |
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| ABSTRACT |
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In this study, the SiO2–Na2O–Al2O3 system was designed by a quantum mechanical method based on density functional theory (DFT). The Na2O and Al2O3 were located on specific sites of silika (SiO 2 ) structure. The geometrical optimization was applied to the system through self-consistent charge density functional tight binding (SCC-DFTB) to obtain the most stable structure. SCC-DFTB based molecular dynamics (MD) method was performed to create a SiO2–Na2O–Al2O3 glassy structure. In this context, the temperature of the model system was dropped from 2000 to 300 K with a high cooling rate and the model system was waited at 300 K for relaxation of the glassy structure. For understanding the glass–ceramic formation, the structural characterization was analysed by partial radial distribution function (RDF). The elastic modulus and total density of states (DOS) were calculated for realizing the mechanical and electronic properties of system. As a result, these results can provide a reference for modeling SiO2–Na2O–Al2O3 glass–ceramic. |
| Key words:
Glass–ceramic · SiO2 –Na2O–Al2O3 · Molecular dynamics · Tight-binding DFT |
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