Issue 29, 2017

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

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

Article information

Article type
Paper
Submitted
20 May 2017
Accepted
04 Jul 2017
First published
04 Jul 2017

Phys. Chem. Chem. Phys., 2017,19, 19083-19093

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, 19, 19083 DOI: 10.1039/C7CP03397D

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements