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Molecular-dynamics modeling of Eu3+-ion clustering in SiO2 glass

Afify, Nasser D., Mountjoy, Gavin (2009) Molecular-dynamics modeling of Eu3+-ion clustering in SiO2 glass. Physical Review B: Condensed Matter and Materials Physics, 79 (2). ISSN 0163-1829. (doi:10.1103/PhysRevB.79.024202) (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)

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/10.1103/PhysRevB.79.024202

Abstract

This paper reports a molecular-dynamics study on the clustering of Eu3+ ions incorporated in SiO2 glass. Classical molecular-dynamics experiments were carried out on xEu2O3-(100?x)SiO2 (x=0, 1, 2, 3, 4, and 5?mol?%) glasses using empirical pairwise Morse interatomic potentials. Due to statistically improved simulation results, averaged over hundreds of Eu3+ ions, the effects of Eu2O3 content on the silica network, Eu3+ coordination, and on Eu3+ clustering were properly analyzed. At 1?mol?% Eu2O3 most (?70%) of Eu3+ ions are isolated in silica host but have a strained coordination with typically three short bonds to nonbridging oxygens plus one long bond to bridging oxygen. It is found that the Eu3+-O coordination number increases from 4.5 to 4.9 atoms due to an increase in sharing of nonbridging oxygens. This follows an increase in the Eu3+-Eu3+ coordination number due to an increasing clustering of Eu3+ ions. Eu3+ clustering is already present in the sample with 1?mol?% Eu2O3, but most of the clustered Eu3+ ions are present only in pairs. As Eu2O3 content increases in the glass, both the proportion of Eu3+ ions involved in clusters and the size of individual clusters increase, and signs of phase separation become apparent for 5?mol?% Eu2O3.

Item Type: Article
DOI/Identification number: 10.1103/PhysRevB.79.024202
Additional information: number of additional authors: 1; article number: 024202;
Subjects: Q Science > QC Physics
Divisions: Faculties > Sciences > School of Physical Sciences
Depositing User: Stewart Brownrigg
Date Deposited: 07 Mar 2014 00:05 UTC
Last Modified: 29 May 2019 12:25 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/40481 (The current URI for this page, for reference purposes)
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