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-Al2O3)1-x(SiO2)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 AlO5 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: Laboratoire Sciences et Ingénierie, Matériaux et Procédés, UMR CNRS 5266, Grenoble-INP, BP 75, 38402 Saint Martin d'Hères Cedex, France.
authors: M
authors: M
authors: Bouhadja
authors: Laboratoire Sciences et Ingénierie, Matériaux et Procédés, UMR CNRS 5266, Grenoble-INP, BP 75, 38402 Saint Martin d'Hères Cedex, France.
authors: N
authors: N
authors: Jakse
authors: Laboratoire Sciences et Ingénierie, Matériaux et Procédés, UMR CNRS 5266, Grenoble-INP, BP 75, 38402 Saint Martin d'Hères Cedex, France.
authors: A
authors: A
authors: Pasturel