Document Type

Article

Publication Date

1-12-2012

Journal or Book Title

The Journal of Physical Chemistry C

Volume

116

Issue

1

First Page

1503

Last Page

1511

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

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