Journal or Book Title
The Journal of Physical Chemistry C
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.
American Chemical Society
Schuch, Michael; Christensen, Randilynn B.; Trott, Christian; Maass, Philipp; and Martin, Steve W., "Investigation of the Structures of Sodium Borophosphate Glasses by Reverse Monte Carlo Modeling to Examine the Origins of the Mixed Glass Former Effect" (2012). Materials Science and Engineering Publications. 44.