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Thermodynamic and structural properties of binary calcium silicate glasses: insights from molecular dynamics

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Abstract

We study calcium silicate glass of composition (CaO)X(SiO2)(1−X), where X = 40–70 mol%, by means of molecular dynamics for different cooling rates between 1011–1013 K s−1. The thermodynamic and kinetic properties of calcium silicate materials are determined, discussed, and correlated to local structures at short and intermediate range orders and to the potential energies of the oxygen atoms. We show that the amount of non-bridging oxygens and the appearance of free oxygens are related to the increase of the glass transition temperature for an increasing CaO content. Our results are analyzed and discussed in connection with the available experimental data.

Graphical abstract: Thermodynamic and structural properties of binary calcium silicate glasses: insights from molecular dynamics

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Publication details

The article was received on 20 May 2017, accepted on 04 Jul 2017 and first published on 04 Jul 2017


Article type: Paper
DOI: 10.1039/C7CP03397D
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
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    Thermodynamic and structural properties of binary calcium silicate glasses: insights from molecular dynamics

    H. Jabraoui, M. Malki, A. Hasnaoui, M. Badawi, S. Ouaskit, S. Lebègue and Y. Vaills, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP03397D

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