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Title: Structural analysis of WO 3 -TeO 2 glasses by neutron, high energy X-ray diffraction, reverse Monte Carlo simulations and XANES

Abstract

The structure of WO 3-TeO 2 glasses containing 15, 20 and 25 mol% WO 3 are studied by neutron diffraction (ND), high energy X-ray diffraction (XRD) and X-ray Absorption Near Edge spectroscopy (XANES). The short-range structural properties of glasses i.e. Te-O and W-O speciation, coordination number distributions, bond-lengths, and the O-Te-O, O-W-O and O-O-O bond angle distributions in the glass network are determined by the Reverse Monte Carlo (RMC) simulations of the ND and XRD data. RMC technique successfully determined all partial pair correlation functions and the coordination number distributions revealed that glass network consists predominantly of TeO 4 and WO 4 units with small amounts of triangular, penta and hexa co-ordinated units. The average W-O and Te-O bond lengths are in the ranges: 1.69-1.75 +/- 0.01 angstrom and 1.99-2.00 +/- 0.01 angstrom respectively. Both W-O and Te-O correlation peaks are asymmetrical, that indicate a distribution of their bond lengths in the respective structural units. The O-Te-O bond angle distribution has a peak at 107 +/- 2 degrees. Similarly the O-W-O bond angle distribution has a peak at 108 +/- 5 degrees. On increasing the WO3 concentration from 15 to 25 mol%, the average Te-O coordination number decreases from 3.80more » to 3.61 +/- 0.02 due to the structural transformation: TeO 4→ TeO 3, similarly the W-O coordination also decreases and is in the range: 3.79-3.67 +/- 0.02. XANES studies found that the oxidation state of Te and W ions in the glasses are 4 + and 6 + respectively.« less

Authors:
 [1];  [2];  [3];  [4];  [5];  [3];  [3];  [4];  [6];  [6]
  1. Guru Nanak Dev Univ., Amritsar (India). Dept. of Physics
  2. Hungarian Academy of Sciences, Budapest (Hungary). Centre for Energy Research
  3. Guru Nanak Dev Univ., Amritsar (India). Dept. of Physics
  4. Bhabha Atomic Research Centre, Trombay, Mumbai (India). Solid State Physics Division
  5. Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
  6. Bhabha Atomic Research Centre, Trombay, Mumbai (India). Atomic & Molecular Physics Division
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
UGC DAE Consortium for Scientific Research - Kolkata Centre (India); Indian Institute Management, Indore; USDOE
OSTI Identifier:
1480855
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Non-Crystalline Solids
Additional Journal Information:
Journal Volume: 495; Journal Issue: C; Journal ID: ISSN 0022-3093
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; RMC simulations; XANES; neutron and high energy x-ray diffraction; short-range structure; tellurite glasses

Citation Formats

Khanna, Atul, Fábián, Margit, Hirdesh, ., Krishna, P. S. R., Benmore, Christopher J., Kaur, Arshpreet, Kaur, Amandeep, Shinde, A. B., Rajput, Parasmani, and Jha, S. N. Structural analysis of WO3 -TeO2 glasses by neutron, high energy X-ray diffraction, reverse Monte Carlo simulations and XANES. United States: N. p., 2018. Web. doi:10.1016/j.jnoncrysol.2018.05.003.
Khanna, Atul, Fábián, Margit, Hirdesh, ., Krishna, P. S. R., Benmore, Christopher J., Kaur, Arshpreet, Kaur, Amandeep, Shinde, A. B., Rajput, Parasmani, & Jha, S. N. Structural analysis of WO3 -TeO2 glasses by neutron, high energy X-ray diffraction, reverse Monte Carlo simulations and XANES. United States. doi:10.1016/j.jnoncrysol.2018.05.003.
Khanna, Atul, Fábián, Margit, Hirdesh, ., Krishna, P. S. R., Benmore, Christopher J., Kaur, Arshpreet, Kaur, Amandeep, Shinde, A. B., Rajput, Parasmani, and Jha, S. N. Wed . "Structural analysis of WO3 -TeO2 glasses by neutron, high energy X-ray diffraction, reverse Monte Carlo simulations and XANES". United States. doi:10.1016/j.jnoncrysol.2018.05.003. https://www.osti.gov/servlets/purl/1480855.
@article{osti_1480855,
title = {Structural analysis of WO3 -TeO2 glasses by neutron, high energy X-ray diffraction, reverse Monte Carlo simulations and XANES},
author = {Khanna, Atul and Fábián, Margit and Hirdesh, . and Krishna, P. S. R. and Benmore, Christopher J. and Kaur, Arshpreet and Kaur, Amandeep and Shinde, A. B. and Rajput, Parasmani and Jha, S. N.},
abstractNote = {The structure of WO3-TeO2 glasses containing 15, 20 and 25 mol% WO3 are studied by neutron diffraction (ND), high energy X-ray diffraction (XRD) and X-ray Absorption Near Edge spectroscopy (XANES). The short-range structural properties of glasses i.e. Te-O and W-O speciation, coordination number distributions, bond-lengths, and the O-Te-O, O-W-O and O-O-O bond angle distributions in the glass network are determined by the Reverse Monte Carlo (RMC) simulations of the ND and XRD data. RMC technique successfully determined all partial pair correlation functions and the coordination number distributions revealed that glass network consists predominantly of TeO4 and WO4 units with small amounts of triangular, penta and hexa co-ordinated units. The average W-O and Te-O bond lengths are in the ranges: 1.69-1.75 +/- 0.01 angstrom and 1.99-2.00 +/- 0.01 angstrom respectively. Both W-O and Te-O correlation peaks are asymmetrical, that indicate a distribution of their bond lengths in the respective structural units. The O-Te-O bond angle distribution has a peak at 107 +/- 2 degrees. Similarly the O-W-O bond angle distribution has a peak at 108 +/- 5 degrees. On increasing the WO3 concentration from 15 to 25 mol%, the average Te-O coordination number decreases from 3.80 to 3.61 +/- 0.02 due to the structural transformation: TeO4→ TeO3, similarly the W-O coordination also decreases and is in the range: 3.79-3.67 +/- 0.02. XANES studies found that the oxidation state of Te and W ions in the glasses are 4+ and 6+ respectively.},
doi = {10.1016/j.jnoncrysol.2018.05.003},
journal = {Journal of Non-Crystalline Solids},
number = C,
volume = 495,
place = {United States},
year = {2018},
month = {5}
}

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