First Principles Study on Phonon Energy in SiO₂ Glass with the Incorporation of Al₂O₃

Abstract:

The aim of this study is to investigate the incorporation of Al₂O₃ in SiO₂ glass with emphasis on reducing the phonon energy in the SiO₂ matrix. Pure SiO₂ glass has very high phonon energy of about 1100 cm^-1, while Al₂O₃ has 780 cm^-1. By incorporating Al₂O₃ into SiO₂ glass structure, the relative phonon energy of the SiO₂ matrix is expected to reduce. However, the composition of Al₂O₃ has been limited to a desired amount so as not to perturb other properties of SiO₂, such as optical absorption. The Infrared (IR) spectra for a portion of SiO₂ glass with the Al dopants were simulated at different molar ratio of the composition using Molecular Mechanic and Density Functional Theory (DFT). The Al₂O₃-SiO₂ structures show a significant change in the simulated IR spectra compared to pure SiO₂ glass. The Al₂O₃-SiO₂ structures in the present work were constructed by replacing some Si atoms with Al atoms in the host lattice of SiO₂ glass. In addition, some O atoms were removed from SiO₂ host lattice to get the correct chemical balance. With increasing of Al₂O₃ content, the relative intensity of ~1100 cm^-1 band associated with the asymmetrical O-Si-O/Si-O stretching vibrations is decreased. The decreasing in relative intensity of the IR spectra demonstrates that Al dopants are forming – [Al-O-Si] – linkages in the structure.

• Periodical: Solid State Phenomena (Volume 268)
• Pages: 160-164
• DOI: https://doi.org/10.4028/www.scientific.net/SSP.268.160
• Online since: October 2017
• Authors: R.M. Nor*, S.N.M. Halim, Mohamad Fariz Mohamad Taib, Abdel Baset M.A. Ibrahim, M. Kamil Abd-Rahman
• Keywords: Al₂O₃, IR Spectra, Molecular Mechanics, Phonon Energy, SiO₂ Glass, Spartan

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