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

Journal Article · Sat Jun 21 04:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4882283· OSTI ID:22420073

Bouhadja, M.; Jakse, N.; Pasturel, A. ^[1]

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1. Laboratoire Sciences et Ingénierie, Matériaux et Procédés, UMR CNRS 5266, Grenoble-INP, BP 75, 38402 Saint Martin d’Hères Cedex (France)

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.

• OSTI ID: 22420073
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 23 Vol. 140; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ALUMINIUM OXIDES
ATOMS
CALCIUM
CALCIUM OXIDES
GLASS
MOLECULAR DYNAMICS METHOD
OXYGEN
SILICA
SILICON OXIDES
SIMULATION
TRANSITION TEMPERATURE