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Reverse Monte Carlo modelling of Eu and Tb metaphosphate glasses

Mountjoy, Gavin, Anderson, Ruth, Bowron, Daniel Timothy, Newport, Robert J. (1997) Reverse Monte Carlo modelling of Eu and Tb metaphosphate glasses. Journal of Non-Crystalline Solids, 232 . pp. 227-233. ISSN 0022-3093. (doi:10.1016/S0022-3093(98)00384-6) (Access to this publication is currently restricted. You may be able to access a copy if URLs are provided) (KAR id:17461)

Language: English

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It is possible to make phosphate glasses (R2O3)(x)(P2O5)(1-x) With contents of rare-earth elements, R, close to the metaphosphate composition, R(PO3)(3). These glasses are particularly stable to water, and have interesting optical, acoustic and magnetic properties. We have modelled Eu and Tt, metaphosphate glasses using the reverse Monte Carlo (RMC) technique with X-ray diffraction data. The model building process must include additional constraints, and we have derived these from knowledge of metaphosphate structures, including metaphosphate crystals. The model building procedure was first to fit structural constraints alone, and then to fit the diffraction data while maintaining the structural constraints. The models constructed consist of chains of phosphate tetrahedra with Eu (or Tb) 6-fold coordinated to non-bridging oxygens (NBOs), and are in good agreement with the diffraction data. Thus the models provide a demonstration of validity of this structural description of rare-earth metaphosphate glasses. In addition, two different values were used for minimum rare-earth separation, 3.9 and 5.4 Angstrom, based on two different metaphosphate crystals, and more satisfactory models were obtained when using the shorter distance.

Item Type: Article
DOI/Identification number: 10.1016/S0022-3093(98)00384-6
Additional information: Presidenza Giunta Reg; Reg Autonoma Sardegna, Assessorato Affari Gen; Camera Commercio Ind Artigianato & Agr; EMSA, Ente Minerario Sardo; Fdn Banco Sardegna; Univ Cagliari; CNR, Com Chim; INCM, Consorzio Interuniv Nazl Chim Mat; SARAS Raffinerie Sarde; Comune Iglisias; Assoc Univ Sulcis Iglesiente; Ente Sardo Ind Turistiche
Subjects: Q Science
Divisions: Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User: M.A. Ziai
Date Deposited: 29 Mar 2009 20:03 UTC
Last Modified: 16 Nov 2021 09:55 UTC
Resource URI: (The current URI for this page, for reference purposes)

University of Kent Author Information

Mountjoy, Gavin.

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Newport, Robert J..

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