Network structure of molybdate glasses by neutron and X-ray diffraction and reverse Monte Carlo modelling

6th European Conference on Neutron Scattering

Fabian, M.^1,2 ; Svab, E.^2 ; Krezhov, K.^3

Centre for Energy Research, Konkoly-Thege st. 29-33, Budapest

1121, Hungary^1

Wigner Research Centre for Physics, Konkoly-Thege st. 29-33, Budapest

1121, Hungary^2

Institute for Nuclear Research and Nuclear Energy, 72 Tzarigradsko Chaussee, Sofia

1784, Bulgaria^3

关键词: Average coordination number;    Coordination number;    High energy x-ray diffraction;    Intermediate range order;    Network configuration;    Rare earth molybdates;    Reverse Monte Carlo modelling;    Reverse monte carlo simulation;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/746/1/012068/pdf
DOI  :  10.1088/1742-6596/746/1/012068

来源: IOP

【 摘 要 】

Rare-earth molybdate glasses have been prepared by rapid quench technique, the network structure was investigated by neutron and high-energy X-ray diffraction. For data evaluation the reverse Monte Carlo simulation technique was applied to obtain a possible 3dimensional network configuration, which is consistent with the experimental data. From the modelling the partial atomic correlation functions giJ(r) and the coordination number distributions CNijhave been revealed. Formation of MoO4(55%) and MoO6(25%) units was established for the binary 90MoO3-10Nd2O3glass. The B-O first neighbour distribution show a relatively broad first neighbour distance at 1.40A, the average coordination numbers show the presents of trigonal BO3and tetrahedral BO4groups. For 50MoO3-25Nd2O3-25B2O3sample mixed MoO4-BO4and MoO4-BO3linkages form pronounced intermediate-range order.