Molecular dynamics modelling of the structure of barium silicate glasses BaO-SiO2

Rai, M., Mountjoy, G. (2014) Molecular dynamics modelling of the structure of barium silicate glasses BaO-SiO2. Journal of Non-Crystalline Solids, 401 . pp. 159-163. ISSN 00223093 (ISSN). (doi:10.1016/j.jnoncrysol.2013.12.026) (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

The addition of barium to silicate glasses is of interest for applications such as radiation or thermal shielding. The barium silicate system, xBaO-(100 - x)SiO2, has a glass forming region around x = 25-40. Phase separation occurs at the lower range of x and has been a focus of previous studies. However, there have been very few structural studies of barium silicate glasses using diffraction or modelling. Here new results are presented from molecular dynamics modelling of glasses with x = 25, 33.3, 40 and 50. The glass models have the expected silicate network and the short range order around Ba typically has BaO peak distance of 2.79 � and coordination of approximately 7, which is not similar to the crystals with x � 40. The x = 40 glass model does not show any evidence of layered structures with approximately 4.2 � spacing which were previously hypothesised. © 2014 Elsevier B.V.

Item Type: Article
DOI/Identification number: 10.1016/j.jnoncrysol.2013.12.026
Additional information: Unmapped bibliographic data: LA - English [Field not mapped to EPrints] J2 - J Non Cryst Solids [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: Alkaline earth, Barium silicate, Molecular dynamics, Phase separation, Quasi-Bragg planes, Barium, Glass, Phase separation, Silicates, Alkaline earth, Barium silicate, Glass forming region, Layered Structures, Molecular dynamics modelling, Quasi-Bragg planes, Short range ordering, Structural studies, 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 16:08 UTC
Last Modified: 29 May 2019 14:05 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/46734 (The current URI for this page, for reference purposes)
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