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

Bouhadja, M.; Jakse, N.; Pasturel, A.

doi:10.1063/1.4882283

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

Full Record
Other Related Research

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:

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

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

Publication Date:: 2014-06-21

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.

Copy to clipboard


                    Bouhadja, M., Jakse, N., & Pasturel, A.. Striking role of non-bridging oxygen on glass transition temperature of calcium aluminosilicate glass-formers.  United States.  https://doi.org/10.1063/1.4882283

Copy to clipboard


                    Bouhadja, M., Jakse, N., and Pasturel, A.. 2014.  
        "Striking role of non-bridging oxygen on glass transition temperature of calcium aluminosilicate glass-formers".  United States.  https://doi.org/10.1063/1.4882283.

Copy to clipboard


                    
@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},

  url          = {https://www.osti.gov/biblio/22420073},
  journal      = {Journal of Chemical Physics},

  issn         = {0021-9606},

  number       = 23,

  volume       = 140,

  place        = {United States},

  year         = {2014},

  month        = {6}

}

Copy to clipboard

Journal Article:

https://doi.org/10.1063/1.4882283

Other availability

Find in Google Scholar

Search WorldCat to find libraries that may hold this journal

Save / Share:

Export Metadata

Save to My Library

Similar records in OSTI.GOV collections:

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

Journal Article

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, ofmore »« less
https://doi.org/10.1063/1.4886421
Viscosity of Iron Oxide Aluminosilicate Melts

Journal Article Yan, Zhiming; Lv, Xuewei; Pang, Zhengde; ... - Metallurgical and Materials Transactions. B, Process Metallurgy and Materials Processing Science

A structure-based viscosity model has been developed for the CaO-MgO-FeO-SiO{sub 2}-Al{sub 2}O{sub 3} system and its subsystems. A critical analysis of the experimental data for iron oxide aluminosilicate systems has been conducted and used in the optimization of a model, which provides a link between the viscosity and the structures of the melts. The structural characteristics of aluminosilicate melt can be described by four types of oxygen: bridging oxygen O{sub i}{sup 0}, non-bridging oxygen O{sub j}{sup −}, free oxygen O{sup 2−}, and excess bridging oxygen O{sup *}. The present model is capable of predicting the viscosities in the CaO-MgO-FeO-SiO{sub 2}-Al{submore »« less
https://doi.org/10.1007/S11663-018-1460-Z
Monte Carlo Simulations of the Dissolution of Borosilicate and Aluminoborosilicate Glasses in Dilute Aqueous Solutions

Journal Article Kerisit, Sebastien; Pierce, Eric - Geochimica et Cosmochimica Acta, 75(18):5296-5309

The aim of this study was to provide atomic-level insights into the dissolution behavior of borosilicate and aluminoborosilicate glasses to complement and help interpret previous experimental work on the NeB glass series studied by Pierce et al. [Pierce E. M., Reed L. R., Shaw W. J., McGrail B. P., Icenhower J. P., Windisch C. F., Cordova E. A. and Broady J. (2010) Experimental determination of the effect of the ratio of B/Al on glass dissolution along the nepheline (NaAlSiO4) - Malinkoite (NaBSiO4) join. Geochim. Cosmochim. Acta 74, 2634-2654]. The composition of these glasses was 50 mol% SiO2 - 25 mol%more »« less
https://doi.org/10.1016/j.gca.2011.06.036
Structural Role of Iron in Nepheline-based Aluminosilicates for Nuclear Waste Applications - 18192

Conference Ahmadzadeh, Mostafa; Scrimshire, Alex; Bingham, Paul; ...

Vitrified high-level nuclear wastes (HLW) at Hanford are susceptible to unwanted nepheline (nominally NaAlSiO{sub 4}) crystallization. We have studied simplified HLW glass compositions along the NaAlSiO{sub 4}-NaFeSiO{sub 4} join to assess the structural behavior of iron in nepheline-based aluminosilicates as a function of Fe-Al substitution. The samples were melted and subsequently heat-treated to promote crystallization. X-ray diffraction (XRD) shows that Fe promotes the crystallization of nepheline over its high temperature polymorph (carnegieite) when substituted for Al in low additions. Thermal analysis reveals that glass transition temperature, T{sub g}, and crystallization temperature, T{sub c}, decrease with substituting Fe for Al, whilemore » staying within the range of 500 deg. C« less
The structure of aluminosilicate glasses: High-resolution {sup 17}O and {sup 27}Al MAS and 3QMAS NMR study

Journal Article Lee, S; Stebbins, J - Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical

The authors investigate short-range order and local atomic configuration in charge-balanced aluminosilicate glasses as functions of composition, using {sup 17}O and {sup 27}Al MAS and triple-quantum magic angle spinning (3QMAS) NMR spectroscopy. Enhanced resolution in {sup 17}O and {sup 27}Al 3QMAS spectra, compared to MAS NMR, allows the quantification of the spectra and the extent of disorder using a semiempirical function relating 3QMAS efficiency to a quadrupolar coupling constant (C{sub q}). The variations with the Si/Al ratio (R) in peak positions and widths in the isotropic dimension of {sup 27}Al 3QMAS NMR spectra in both Na and Ca-aluminosilicate glasses canmore »« less
https://doi.org/10.1021/jp994273w

Similar Records