Striking role of non-bridging oxygen on glass transition temperature of calcium aluminosilicate glass-formers
- 19 June 2014
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 140 (23), 234507
- https://doi.org/10.1063/1.4882283
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.Keywords
This publication has 28 references indexed in Scilit:
- Environments around Al, Si, and Ca in aluminate and aluminosilicate melts by X-ray absorption spectroscopy at high temperatureAmerican Mineralogist: Journal of Earth and Planetary Materials, 2008
- Relationship Between Structure and Glass Transition Temperature in Low‐silica Calcium Aluminosilicate Glasses: the Origin of the Anomaly at Low Silica ContentJournal of the American Ceramic Society, 2005
- Structural properties of molten silicates from ab initio molecular-dynamics simulations: Comparison between andPhysical Review B, 2001
- A Topographic View of Supercooled Liquids and Glass FormationScience, 1995
- Formation of Glasses from Liquids and BiopolymersScience, 1995
- Fast Parallel Algorithms for Short-Range Molecular DynamicsJournal of Computational Physics, 1995
- The Nature of the Glass Transition in a Silica-Rich Oxide MeltScience, 1994
- High-modulus glass fibers for new transportation and infrastructure composites and new infrared usesComposites Science and Technology, 1994
- Dynamic structure factor and vibrational properties ofglassPhysical Review B, 1993
- Hidden structure in liquidsPhysical Review A, 1982