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Short-Range Disorder in TeO2 Melt and Glass.

O L G Alderman1, C J Benmore2, S Feller3

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Summary
This summary is machine-generated.

High-resolution X-ray studies reveal that tellurium dioxide (TeO2) exhibits significant short-range disorder in its glassy and molten states. This disorder, characterized by asymmetric Te-O-Te bridges, leads to temperature-dependent local environments, differentiating it from typical oxide glass formers.

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Area of Science:

  • Materials Science
  • Solid State Chemistry
  • Amorphous Materials

Background:

  • Tellurium dioxide (TeO2) exists in various polymorphs (α, β, γ) with distinct structures.
  • Understanding the local atomic arrangements in glassy and molten TeO2 is crucial for predicting material properties.
  • Previous studies suggest disorder in TeO2, but detailed structural insights remain limited.

Purpose of the Study:

  • To investigate the local structure and coordination environments in molten and glassy TeO2.
  • To elucidate the nature of short-range disorder and its temperature dependence.
  • To compare the structural characteristics of TeO2 with canonical oxide glass formers.

Main Methods:

  • High-resolution X-ray pair distribution function (PDF) analysis.
  • Analysis of molten and glassy states of TeO2.
  • Comparison with theoretical calculations (ab initio).

Main Results:

  • Coordination numbers (nTeO) of approximately 4 were observed in both molten and glassy TeO2.
  • Significant short-range disorder was identified, with no clear distinction between bonded and non-bonded interactions.
  • A broad distribution of asymmetric Te-O-Te bridges was found, becoming more pronounced with increasing temperature.
  • These findings align with Raman spectroscopy data and suggest temperature-induced coordination number reduction.

Conclusions:

  • Molten and glassy TeO2 exhibit a distribution of local environments that are temperature-dependent.
  • The observed disorder and asymmetric bonding distinguish TeO2 from typical single-oxide glass formers.
  • The results are consistent with high-level ab initio cluster calculations, validating the experimental findings.