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A molecular dynamics study of (CaO)(x)(SiO2)(1-x) glasses

Mead, R.N., Mountjoy, Gavin (2006) A molecular dynamics study of (CaO)(x)(SiO2)(1-x) glasses. Journal of Physical Chemistry B, 110 (29). pp. 14273-14278. ISSN 1520-6106. (doi:10.1021/jp0628939) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:877)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided. (Contact us about this Publication)
Official URL
http://dx.doi.org/10.1021/jp0628939

Abstract

The local atomic environment of Ca in (CaO)x(SiO2)1-x glasses is of interest because of the role of Ca in soda-lime glass, the application of calcium silicate glasses as biomaterials, and the previous experimental measurement of the Ca−Ca correlation in CaSiO3 glass. Molecular dynamics has been used to obtain models of (CaO)x(SiO2)1-x glasses with x = 0, 0.1, 0.2, 0.3, 0.4, and 0.5, and with ∼1000 atoms and size ∼25 Å. As expected, the models contain a tetrahedral silica network, the connectivity of which decreases as x increases. In the glass-forming region, i.e., x = 0.4 and 0.5, Ca has a mixture of 6- and 7-fold coordination. Bridging oxygen makes an important contribution to the coordination of Ca, with most bridging oxygens coordinated to 2 Si plus 1 Ca. The x = 0.5 model is in reasonable agreement with previous experimental studies, and does not substantiate the previous theory of cation ordering, which predicted Ca arranged in sheets. In the phase-separated region, i.e., x = 0.1 and 0.2, there is marked clustering of Ca.

Item Type: Article
DOI/Identification number: 10.1021/jp0628939
Subjects: Q Science
Q Science > QC Physics
Divisions: Faculties > Sciences > School of Physical Sciences
Depositing User: Sara Witchell
Date Deposited: 19 Dec 2007 18:33 UTC
Last Modified: 27 Jan 2020 04:00 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/877 (The current URI for this page, for reference purposes)
Mountjoy, Gavin: https://orcid.org/0000-0002-6495-2006
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