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Negative Additive Manufacturing of Complex Shaped Boron Carbides
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Boroxol rings from diffraction data on vitreous boron trioxide.

Alan K Soper1

  • 1ISIS Facility, STFC Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, Oxon, UK. alan.soper@stfc.ac.uk

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|August 26, 2011
PubMed
Summary
This summary is machine-generated.

Empirical Potential Structure Refinement (EPSR) models of vitreous boron oxide (B(2)O(3)) reveal diffraction data insensitivity to boroxol ring content. This supports high boroxol ring percentages in amorphous boron oxide structures.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • The atomic structure of vitreous boron oxide (B(2)O(3)) is debated, particularly the prevalence of six-membered boroxol rings.
  • Previous studies conflict on whether models with high boroxol ring content can accurately reproduce experimental diffraction data.

Purpose of the Study:

  • To resolve the debate on short-range atomic order in vitreous B(2)O(3) by building and comparing structural models.
  • To determine the sensitivity of diffraction data to the proportion of boroxol rings in B(2)O(3) structure.

Main Methods:

  • Empirical Potential Structure Refinement (EPSR) was applied to existing neutron and X-ray diffraction data.
  • Two distinct models of vitreous B(2)O(3) were constructed: one with minimal boroxol rings (<10%) and another with a high proportion (75%).

Main Results:

  • Both EPSR models, despite differing significantly in boroxol ring content, produced nearly identical diffraction patterns.
  • This indicates that standard diffraction data alone are insufficient to precisely quantify boroxol ring fractions in B(2)O(3).

Conclusions:

  • The study supports recent findings from Raman, ab initio, and NMR spectroscopy suggesting a high percentage of boroxol rings (up to 75%) in vitreous B(2)O(3).
  • EPSR is a powerful tool for atomistic modeling of amorphous materials when complemented by non-scattering experimental data (e.g., Raman, NMR).