Issue 20, 2006
From the journal:

Journal of Materials Chemistry

Structural and electronic properties of modified sodium and soda-lime silicate glasses by Car–Parrinello molecular dynamics

Antonio Tilocca*a  and  Nora H. de Leeuwab  

* Corresponding authors

a Department of Chemistry, University College London, London, WC1H 0AJ
E-mail: a.tilocca@ucl.ac.uk
Fax: +44 (0)20 76797463
Tel: +44 (0)20 76797465

b School of Crystallography, Birkbeck College, London, WC1E 7HX, U.K.

Abstract

Car–Parrinello molecular dynamics simulations of vitreous silica (VS), sodium silicate (NS) and soda-lime silicate (NCS) glasses have been carried out in order to provide an accurate description of the local structure of these technologically important glasses. In particular, the microenvironment of network-modifier ions in NS and NCS glass is examined in detail in order to reveal the effect of incorporating a second modifier in the glass network. The comparison of the electronic densities of states allows a discussion of the effect of modifier ions on the bonding properties.

Graphical abstract: Structural and electronic properties of modified sodium and soda-lime silicate glasses by Car–Parrinello molecular dynamics

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Article information

DOI
https://doi.org/10.1039/B517362K
Article type
Paper
Submitted
07 Dec 2005
Accepted
03 Feb 2006
First published
13 Feb 2006

J. Mater. Chem., 2006,16, 1950-1955

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Structural and electronic properties of modified sodium and soda-lime silicate glasses by Car–Parrinello molecular dynamics

A. Tilocca and N. H. de Leeuw, J. Mater. Chem., 2006, 16, 1950 DOI: 10.1039/B517362K

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