Short-Range Disorder in TeO2 Melt and Glass

Alderman, O. L. G.; Benmore, C. J.; Feller, S.; Kamitsos, E. I.; Simandiras, E. D.; Liakos, D. G.; Jesuit, M.; Boyd, M.; Packard, M.; Weber, R.

doi:10.1021/acs.jpclett.9b03231

Title: Short-Range Disorder in TeO₂ Melt and Glass

Journal Article · Mon Dec 23 00:00:00 EST 2019 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.9b03231· OSTI ID:1591765

^[1]; Benmore, C. J. ^[2]; Feller, S. ^[3];

^[4]; Simandiras, E. D. ^[4];

^[5]; Jesuit, M. ^[3]; Boyd, M. ^[3]; Packard, M. ^[3]; Weber, R. ^[6]

Materials Development, Inc., Arlington Heights, IL (United States); Rutherford Appleton Lab., Oxon (United Kingdom)
Argonne National Lab. (ANL), Argonne, IL (United States)
Coe College, Cedar Rapids, IA (United States)
National Hellenic Research Foundation, Athens (Greece)
Max-Planck-Inst. für Kohlenforschung, Mülheim an der Ruhr (Germany)
Materials Development, Inc., Arlington Heights, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States)

High-resolution X-ray pair distribution functions for molten and glassy TeO₂ reveal coordination numbers n_TeO ≈ 4. However, distinct from the known α-, β-, and γ-TeO₂ polymorphs, there is considerable short-range disorder such that no clear cutoff distance between bonded and nonbonded interactions exists. We suggest that this is similar to disorder in δ-TeO₂ and arises from a broad distribution of asymmetric Te–O–Te bridges, something that we observe becomes increasingly asymmetric with increasing liquid temperature. Such behavior is qualitatively consistent with existing interpretations of Raman scattering spectra, and equivalent to temperature-induced coordination number reduction, for sufficiently large cutoff radii. Therefore, TeO₂ contains a distribution of local environments that are, furthermore, temperature dependent, making it distinct from the canonical single-oxide glass formers. Furthermore, our results are in good agreement with high-level ab initio cluster calculations.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; National Science Foundation (NSF)

Grant/Contract Number:: AC02-06CH11357; SC0018601; NSF-DMR 1746230; NSRF 2014-2020; MIS 5002409

OSTI ID:: 1591765

Journal Information:: Journal of Physical Chemistry Letters, Vol. 11, Issue 2; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 15 works

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