Neutron diffraction and RMC modeling of new amorphous molybdate system

The network structure of boromolybdate MoO3-Nd2O3-B2O3 glasses has been investigated by neutron diffraction and reverse Monte Carlo (RMC) simulation technique. The partial atomic correlation functions, first neighbour atom distances and the coordination numbers have been revealed. Formation of MoO4...

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Bibliographic Details
Published inJournal of physics. Conference series Vol. 558; no. 1; pp. 12017 - 6
Main Authors Fabian, M, Svab, E, Krezhov, K
Format Journal Article
LanguageEnglish
Published Bristol IOP Publishing 01.01.2014
Subjects
Atomic structure
Boron oxides
Computer simulation
Coordination numbers
Correlation
Glass
Molybdates
Monte Carlo methods
Neutron diffraction
Neutrons
Physics
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Summary:The network structure of boromolybdate MoO3-Nd2O3-B2O3 glasses has been investigated by neutron diffraction and reverse Monte Carlo (RMC) simulation technique. The partial atomic correlation functions, first neighbour atom distances and the coordination numbers have been revealed. Formation of MoO4 (55%) and MoO6 (45%) units was established for the binary 90MoO3-10Nd2O3 glass. The ternary glasses consist from MoO4, BO3 and BO4 units. The relative number of BO3 is increasing with increasing boron content. Characteristic second neighbour distributions indicate the existence of a pronounced intermediate-range ordering through MoO4-BO4 and MoO4-BO3 linkages.
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ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/558/1/012017