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Title: Structural, vibrational, and elastic properties of a calcium aluminosilicate glass from molecular dynamics simulations: The role of the potential

Abstract

We study a calcium aluminosilicate glass of composition (SiO{sub 2}){sub 0.60}(Al{sub 2}O{sub 3}){sub 0.10}(CaO){sub 0.30} by means of molecular dynamics. To this end, we conduct parallel simulations, following a consistent methodology, but using three different potentials. Structural and elastic properties are analyzed and compared to available experimental data. This allows assessing the respective abilities of the potentials to produce a realistic glass. We report that, although all these potentials offer a reasonable glass structure, featuring tricluster oxygen atoms, their respective vibrational and elastic predictions differ. This allows us to draw some general conclusions about the crucial role, or otherwise, of the interaction potential in silicate systems.

Authors:
 [1]
  1. Concrete Sustainability Hub, Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, USA and Department of Civil and Environmental Engineering, University of California, Los Angeles, California 90095 (United States)
Publication Date:
OSTI Identifier:
22308777
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 141; Journal Issue: 2; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ALUMINIUM OXIDES; ATOMS; CALCIUM; CALCIUM OXIDES; COMPARATIVE EVALUATIONS; ELASTICITY; FORECASTING; GLASS; INTERACTIONS; MOLECULAR DYNAMICS METHOD; OXYGEN; SILICA; SILICATES; SILICON OXIDES; SIMULATION

Citation Formats

Bauchy, M., E-mail: bauchy@mit.edu. Structural, vibrational, and elastic properties of a calcium aluminosilicate glass from molecular dynamics simulations: The role of the potential. United States: N. p., 2014. Web. doi:10.1063/1.4886421.
Bauchy, M., E-mail: bauchy@mit.edu. Structural, vibrational, and elastic properties of a calcium aluminosilicate glass from molecular dynamics simulations: The role of the potential. United States. https://doi.org/10.1063/1.4886421
Bauchy, M., E-mail: bauchy@mit.edu. Mon . "Structural, vibrational, and elastic properties of a calcium aluminosilicate glass from molecular dynamics simulations: The role of the potential". United States. https://doi.org/10.1063/1.4886421.
@article{osti_22308777,
title = {Structural, vibrational, and elastic properties of a calcium aluminosilicate glass from molecular dynamics simulations: The role of the potential},
author = {Bauchy, M., E-mail: bauchy@mit.edu},
abstractNote = {We study a calcium aluminosilicate glass of composition (SiO{sub 2}){sub 0.60}(Al{sub 2}O{sub 3}){sub 0.10}(CaO){sub 0.30} by means of molecular dynamics. To this end, we conduct parallel simulations, following a consistent methodology, but using three different potentials. Structural and elastic properties are analyzed and compared to available experimental data. This allows assessing the respective abilities of the potentials to produce a realistic glass. We report that, although all these potentials offer a reasonable glass structure, featuring tricluster oxygen atoms, their respective vibrational and elastic predictions differ. This allows us to draw some general conclusions about the crucial role, or otherwise, of the interaction potential in silicate systems.},
doi = {10.1063/1.4886421},
url = {https://www.osti.gov/biblio/22308777}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 2,
volume = 141,
place = {United States},
year = {2014},
month = {7}
}