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Title: Striking role of non-bridging oxygen on glass transition temperature of calcium aluminosilicate glass-formers

Abstract

Molecular dynamics simulations are used to study the structural and dynamic properties of calcium aluminosilicate, (CaO-Al{sub 2}O{sub 3}){sub 1−x}(SiO{sub 2}){sub x}, glass formers along three joins, namely, R = 1, 1.57, and 3, in which the silica content x can vary from 0 to 1. For all compositions, we determined the glass-transition temperature, the abundances of the non-bridging oxygen, triclusters, and AlO{sub 5} structural units, as well as the fragility from the temperature evolution of the α-relaxation times. We clearly evidence the role played by the non-bridging oxygen linked either to Al atoms or Si atoms in the evolution of the glass-transition temperature as well as of the fragility as a function of silica content along the three joins.

Authors:
; ;  [1]
  1. Laboratoire Sciences et Ingénierie, Matériaux et Procédés, UMR CNRS 5266, Grenoble-INP, BP 75, 38402 Saint Martin d’Hères Cedex (France)
Publication Date:
OSTI Identifier:
22420073
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 140; Journal Issue: 23; 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; GLASS; MOLECULAR DYNAMICS METHOD; OXYGEN; SILICA; SILICON OXIDES; SIMULATION; TRANSITION TEMPERATURE

Citation Formats

Bouhadja, M., Jakse, N., and Pasturel, A. Striking role of non-bridging oxygen on glass transition temperature of calcium aluminosilicate glass-formers. United States: N. p., 2014. Web. doi:10.1063/1.4882283.
Bouhadja, M., Jakse, N., & Pasturel, A. Striking role of non-bridging oxygen on glass transition temperature of calcium aluminosilicate glass-formers. United States. doi:10.1063/1.4882283.
Bouhadja, M., Jakse, N., and Pasturel, A. Sat . "Striking role of non-bridging oxygen on glass transition temperature of calcium aluminosilicate glass-formers". United States. doi:10.1063/1.4882283.
@article{osti_22420073,
title = {Striking role of non-bridging oxygen on glass transition temperature of calcium aluminosilicate glass-formers},
author = {Bouhadja, M. and Jakse, N. and Pasturel, A.},
abstractNote = {Molecular dynamics simulations are used to study the structural and dynamic properties of calcium aluminosilicate, (CaO-Al{sub 2}O{sub 3}){sub 1−x}(SiO{sub 2}){sub x}, glass formers along three joins, namely, R = 1, 1.57, and 3, in which the silica content x can vary from 0 to 1. For all compositions, we determined the glass-transition temperature, the abundances of the non-bridging oxygen, triclusters, and AlO{sub 5} structural units, as well as the fragility from the temperature evolution of the α-relaxation times. We clearly evidence the role played by the non-bridging oxygen linked either to Al atoms or Si atoms in the evolution of the glass-transition temperature as well as of the fragility as a function of silica content along the three joins.},
doi = {10.1063/1.4882283},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 23,
volume = 140,
place = {United States},
year = {2014},
month = {6}
}