Reverse Monte Carlo modeling of ion conducting network glasses: An evaluation based on molecular dynamics simulations

CR Muller and V Kathriarachchi and M Schuch and P Maass and VG Petkov, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 10444-10451 (2010).

DOI: 10.1039/c003472j

We investigate the quality of structural models generated by the Reverse Monte Carlo (RMC) method in a typical application to glass systems. To this end we calculate diffraction data from a Li(2)O-SiO(2) molecular dynamics (MD) simulation and use it, in addition to minimal pair distances and coordination numbers of silicon (oxygen) to oxygen (silicon) ions, as input for RMC modeling. Then we compare partial radial distribution functions, coordination numbers, bond angles, and ring sizes predicted by the RMC models with those of the MD system. It is found that partial distribution functions and properties on small lengths scales, as distributions of coordination numbers and bond angles, are well reproduced by the RMC modeling. Properties in the medium-range order regime are, however, not well captured, as is demonstrated by comparison of ring size distributions. Due care therefore has to be exercised when extracting structural features from RMC models in this medium-range order regime. In particular we show that the occurrence of such features can be a mere consequence of the chosen starting configuration.

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