Neutron diffraction investigation of copper tellurite glasses with high real-space resolution

Abstract

High real-space resolution neutron diffraction measurements up to 34 Å−1 were performed on a series of xCuO–(100 − x)TeO2 (x = 30, 40 and 50 mol%) glasses that were synthesized by the melt-quenching technique. The Fourier transformation of neutron diffraction structure factors was used to generate the pair distribution functions, with the first peak at 1.90 Å due to the overlapping Te–O and Cu–O atomic pairs. Reverse Monte Carlo (RMC) simulations were performed on the structure factors and the six partial atomic pair distributions of Cu–Cu, Cu–Te, Cu–O, Te–Te, Te–O and O–O were calculated. The Te–O and Cu–O distributions are very similar and asymmetrical, which revealed that there is a significant short-range disorder in the tellurite network due to the existence of a wide range of Te—O and Cu—O bond lengths. A high-Q (magnitude of momentum transfer function) neutron diffraction study revealed that the average Te–O coordination number decreases steadily from 3.45 to 3.18 with an increase in CuO concentration from 30 to 50 mol% in the glass network. Similar coordination number modifications were earlier found by the RMC analysis of neutron diffraction data sets of copper tellurite glasses that were performed up to lower Q maximum values of 9.5 Å−1. The comparison of high-Q and low-Q neutron diffraction studies reveals that RMC is a powerful and possibly the only technique that is available to elucidate the glass short-range and medium-range structural properties when diffraction data are available up to low Q values of, say, 9.5 Å−1, and when cation–oxygen bond lengths are strongly overlapping and cannot be resolved by Fourier transformation. In situ high-temperature (473 K) neutron diffraction studies of 50CuO–50TeO2 glass revealed that significant distortion of the tellurite network occurs with heating.

Comparative study of the short-range structure of α-V2O5, α-TeO2 and xV2O5–(100 − x)TeO2 glasses using X-ray diffraction, Rietveld analysis and reverse Monte Carlo simulations

“…In several binary and multicomponent glass systems the nearest neighbour correlation information cannot be extracted from the diffraction data due to the overlapping peaks of atomic pair correlation distributions (Kaur et al, 2020a). In such a scenario the reverse Monte Carlo (RMC) simulations are found to be more useful to calculate the partial atomic pair correlation distributions, which give accurate values of coordination number environments, bond lengths and bond angle distributions even at low-Q (momentum transfer function) values (Kaur et al, 2020a(Kaur et al, , 2019(Kaur et al, , 2021aMcGreevy & Pusztai, 1988;Fa ´bia ´n & Araczki, 2016). Alderman et al (2019) confirmed the existence of a wide range of Te-O bond lengths in the glassy TeO 2 network by synchrotron X-ray diffraction studies and this large variation in the shortrange structural properties is classified as short-range disorder and is a characteristic feature of tellurite glasses and not observed in other oxide glasses such as borate and silicate glasses.…”