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Investigation of the Structures of Sodium Borophosphate Glasses by Reverse Monte Carlo Modeling to Examine the Origins of the Mixed Glass Former Effect
The Journal of Physical Chemistry C
  • Michael Schuch, Universität Osnabrück
  • Randilynn B. Christensen, Iowa State University
  • Christian Trott, Technische Universtät Ilmenau
  • Philipp Maass, Universität Osnabrück
  • Steve W. Martin, Iowa State University
Document Type
Article
Publication Date
1-12-2012
DOI
10.1021/jp2085654
Abstract

We present new results for the Reverse Monte Carlo modeling of 0.35Na2O + 0.65[xB2O3 + (1 –x)P2O5] glasses based on previously reported X-ray diffraction (XRD) data. Structural models have been generated that accurately reproduce the pair correlation functions and structure factors determined by XRD while maintaining nearly perfect charge neutrality between the positively charged cations and the negatively charged phosphate and borate oxyanion groups and while maintaining appropriate bond distances between the various atom pairs. These models, however, are not successful in accounting for the concentrations of network forming units (NFUs), as predicted by recent theoretical modeling and by magic-angle spinning nuclear magnetic resonance (MAS NMR) data for sodium borate glasses with similar stoichiometry. By a further refinement of the modeling, the NFU concentrations can be successfully reproduced as well. For the optimized structures, we investigate the question if the conductivity activation energy correlates with the volume fraction of the sodium long-range diffusion paths, as identified in the RMC modeling.

Comments

Reprinted with permission from The Journal of Physical Chemistry C 116 (2012): 1503–1511, doi:10.1021/jp2085654. Copyright 2012 American Chemical Society.

Copyright Owner
American Chemical Society
Language
en
File Format
application/pdf
Citation Information
Michael Schuch, Randilynn B. Christensen, Christian Trott, Philipp Maass, et al.. "Investigation of the Structures of Sodium Borophosphate Glasses by Reverse Monte Carlo Modeling to Examine the Origins of the Mixed Glass Former Effect" The Journal of Physical Chemistry C Vol. 116 Iss. 1 (2012) p. 1503 - 1511
Available at: http://works.bepress.com/steve_martin/2/