Structural investigation of iron phosphate glasses using molecular dynamics simulation

Al-Hasni, B. and Mountjoy, G. (2011) Structural investigation of iron phosphate glasses using molecular dynamics simulation. Journal of Non-Crystalline Solids, 357 (15). pp. 2775-2779. ISSN 00223093 (ISSN). (doi:https://doi.org/10.1016/j.jnoncrysol.2010.10.010) (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://www.scopus.com/inward/record.url?eid=2-s2.0...

Abstract

The current study reports the first molecular dynamics models of iron phosphate glasses. Models were made for xFeO-(100 - x)P2O5 glasses with x = 30, 40 and 50 and for xFe2O3-(100 - x)P2O5 glasses with x = 30 and 40. This study also looks at the effects of mixed Fe2+/Fe3+ contents. The models are in good agreement with experimental results for nearest-neighbour distances and coordination numbers, and in reasonable agreement with X-ray and neutron diffraction structure factors. As expected the models contain a tetrahedral phosphate network with P-O distances of 1.50 ± 0.01 �. The network connectivity is dominated by the expected Qn (where n is the number of bridging oxygen) corresponding to the O:P ratio. These are average Q n of 2.3 for 40FeO and 1.0 for 40Fe2O3 glasses respectively. Interestingly a small amount of non-network oxygen is found to be present in the 40Fe2O3 glass model. The Fe-O coordination is close to 4.5 in both FeO and Fe2O3 glass models, with Fe-O bond lengths of 2.12 � and 1.89 � respectively. The greater durability of xFe2O3-(100 - x)P2O5 glasses can be attributed to the lower content of P-O-P bonds and higher bond valence across Fe-O-P bonds. For 40Fe2O3 glass the Fe-Fe correlation shows a main peak at 5-6 � in good agreement with the result from magnetic scattering which was interpreted in terms of speromagnetic order. © 2010 Elsevier B.V. All rights reserved.

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 - 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: Iron phosphate glasses, Molecular dynamics simulation, Oxide glasses, Bond valences, Bridging oxygen, Coordination number, Glass models, Iron phosphate glass, Magnetic scattering, Molecular dynamics simulation, Molecular dynamics simulations, Molecular-dynamics model, Nearest-neighbour, Network connectivity, Oxide glasses, Structural investigation, Tetrahedral phosphates, X-Ray and neutron diffraction, Computer simulation, Iron, Iron compounds, Iron oxides, Molecular dynamics, Molecular mechanics, Neutron diffraction, Oxygen, Glass
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 09:38 UTC
Last Modified: 27 Feb 2015 10:28 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/46596 (The current URI for this page, for reference purposes)
  • Depositors only (login required):