Structure of xMoO3-(100-x)TeO2 glasses by neutron diffraction and Reverse Monte Carlo modeling. (17th April 2019)

• Record Type: Journal Article
• Authors: Khanna, Atul; Kaur, Amandeep; Fábián, Margit; Krishna, P S R; Shinde, A B
• Is Part Of: Materials research express. Volume 6:Number 7(2019)
• Publication Date: 2019-04-17
• Subjects: heavy metal oxide tellurite glasses -- short-range structure -- neutron diffraction -- RMC simulations; Materials science -- Research -- Periodicals; Materials science -- Periodicals; 620.11
• DOI: 10.1088/2053-1591/ab1799
• Languages: English
• ISSNs: 2053-1591

Abstract

Abstract: Short-range structural properties of glasses of the system: xMoO3 -(100-x)TeO2 (x = 20, 30, 40 and 50 mol%) were studied by neutron diffraction. The diffraction data was modeled by Reverse Monte Carlo (RMC) simulations and the partial pair correlation distributions, Te–O, Mo–O, O–O bond-lengths/distances, Te and Mo speciation and the bond angle distributions were determined. It was found that TeO3, TeO4 and TeO5 are the major structural units and Mo ions exist in triangular, tetra, penta and hexa-units with the dominant fraction being that of MoO4 and MoO5 units in the glass network. Both the Te–O and Mo–O atomic pair distributions show peaks at same distances in the range: 1.97 ± 0.02 to 2.00 ± 0.03 and the Mo–O and Te–O structural units are found to have very similar dimensions and geometry. The O–Te–O and O–Mo–O bond angle distributions have peaks at 88.2°, which confirm that Oeq -Te–Oax are the most abundant Te–O linkages in the glass network. The glasses do not show any systematic variation in the average Te–O and Mo–O co-ordinations on increasing MoO3 concentration from 20 to 50 mol%, due to the dual character of MoO3 as a network modifier and former.