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A molecular dynamics model of Tb metaphosphate glass Tb0.25(PO3)0.75

Clark, E.B., Mead, R.N., Mountjoy, Gavin (2006) A molecular dynamics model of Tb metaphosphate glass Tb0.25(PO3)0.75. Journal of Physics: Condensed Matter, 18 (29). pp. 6815-6826. ISSN 0953-8984. (doi:10.1088/0953-8984/18/29/019) (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/10.1088/0953-8984/18/29/019

Abstract

There have been many recent experimental studies of rare earth (RE) phosphate glasses, (RE2O3)x(P2O5)1−x, but only two previous reverse Monte Carlo (RMC) modelling studies. The current study reports the first molecular dynamics model of an RE phosphate glass, for Tb metaphosphate glass, with x = 0.25. The model is in good agreement with experimental results for nearest-neighbour distances and coordination numbers, and in reasonable agreement for x-ray and neutron diffraction structure factors. There is a tetrahedral phosphate network, with marked splitting of distances from P to bridging oxygen (Ob) and from P to non-bridging oxygen (Onb). The phosphate network has tetrahedra denoted Qn (where n is the number of Ob) with an average of n = 2.1 and mostly Q2 groups, but with some Q1 and Q3 groups. Most Tb are coordinated to six Onb, and the average coordination is NTbOnb = 5.7, which compares favourably with experimental results that indicate NRE−O~6 in metaphosphate glasses with small RE ions. The great majority of Onb are bonded to only one Tb, but there are a few shared Onb occurring in Tb–Onb–Tb configurations. These cause a small peak in Tb–Tb correlations around 4 Å, prior to the main peak around 6 Å. The corresponding Tb–Tb partial structure factor shows promising agreement with a recent experimental measurement using magnetic neutron scattering.

Item Type: Article
DOI/Identification number: 10.1088/0953-8984/18/29/019
Subjects: Q Science
Divisions: Faculties > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: Gavin Mountjoy
Date Deposited: 05 Sep 2008 16:11 UTC
Last Modified: 27 Jan 2020 04:01 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/9916 (The current URI for this page, for reference purposes)
Mountjoy, Gavin: https://orcid.org/0000-0002-6495-2006
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