Open AccessNetwork structure of molybdate glasses by neutron and X-ray diffraction and reverse Monte Carlo modelling
Author(s) -
Margit Fábián,
E. Sváb,
K. Krezhov
Publication year - 2016
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/746/1/012068
Subject(s) - reverse monte carlo , molybdate , monte carlo method , neutron diffraction , coordination number , diffraction , materials science , tetrahedron , crystallography , chemistry , physics , optics , mathematics , ion , statistics , organic chemistry , metallurgy
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 g$_{iJ}$(r) and the coordination number distributions CN$_{iJ}$ have been revealed. Formation of MoO$_4$ (55%) and MoO$_6$ (25%) units was established for the binary 90MoO$_3$-10Nd$_2$O$_3$ glass. 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 BO$_3$ and tetrahedral BO$_4$ groups. For 50MoO$_3$-25Nd$_2$O$_3$-25B$_2$O$_3$ sample mixed MoO$_4$-BO$_4$ and MoO$_4$-BO$_3$ linkages form pronounced intermediate-range order