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

doi:https://doi.org/10.1063/1.4882283

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

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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.

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                    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

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                    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.  https://doi.org/10.1063/1.4882283.

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@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}

}

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