A molecular dynamics study of the atomic structure of x(MgO) 100 - X(SiO2)

Al-Hasni, B.M. and Mountjoy, G. (2014) A molecular dynamics study of the atomic structure of x(MgO) 100 - X(SiO2). Journal of Non-Crystalline Solids, 400 . pp. 33-44. ISSN 00223093 (ISSN). (doi:https://doi.org/10.1016/j.jnoncrysol.2013.11.011) (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)

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Abstract

A molecular dynamics study of magnesium silicate glasses was performed in order to study the local atomic environment of Mg in MgO-SiO2 with different composition. Molecular dynamics has been used to obtain models of (MgO)x(SiO2)100 - x glasses with x = 50,54,58,62 and 67, ~ 1000 atoms, and size ~ 24 �. As expected, the models in the glass-forming region have a corner-shared tetrahedral silica network, SiO4, and Mg acts as a network modifier. The average coordination number of magnesium by oxygen was increased from 4.5 ± 0.3 to 5.0 ± 0.3 by increasing x from 50 to 67. There are ~ 5% non-network oxygen for x = 50 and the proportion increases up to 16% for x = 67. Moreover, this study reported slight changes in Si-O and Mg-O environments; however, the changes in O-O correlations were noticeable in magnesium silicate glasses at pressures up to 9 GPa. © 2013 Elsevier B.V.

Item Type: Article
Additional information: Unmapped bibliographic data: LA - English [Field not mapped to EPrints] J2 - J Non Cryst Solids [Field not mapped to EPrints] AD - College of Applied Sciences, Sohar - Engineering Department, P.O. Box 135, Sohar 311, Oman [Field not mapped to EPrints] AD - School of Physical Sciences, University of Kent, Canterbury, CT2 7NH, United Kingdom [Field not mapped to EPrints] DB - Scopus [Field not mapped to EPrints]
Uncontrolled keywords: Glasses, Magnesium silicate, Molecular dynamics, Structure, Glass, Magnesia, Magnesium, Oxygen, Silicates, Structure (composition), Atomic environment, Average coordination number, Glass-forming, Magnesium silicates, MgO, MgO-SiO, Network modifiers, Silica networks, Molecular dynamics
Subjects: Q Science > QC Physics > QC176 Solid state physics
Q Science > QC Physics
Divisions: Faculties > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: Giles Tarver
Date Deposited: 16 Jan 2015 09:53 UTC
Last Modified: 27 Feb 2015 10:26 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/46589 (The current URI for this page, for reference purposes)
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