Modelling borosilicate glasses of nuclear interest with the help of RMC, WAXS, neutron diffraction and 11B NMR

•Borosilicate glass modelling•Reverse Monte Carlo (RMC) with Empirical Potential Structure Refinement (EPSR)•Three to six oxide glasses structure investigation•Short to medium range order

In this study, the structures of four borosilicate glasses of nuclear interest were investigated by performing Reverse Monte Carlo (RMC) simulations with the help of experimental data from Wide Angle X-ray Scattering (WAXS), neutron diffraction and 11B Nuclear Magnetic Resonance (NMR). Three to six oxide glasses based on Si, B, Na, Ca, Al and Zr species were modelled. For each glass, the boron coordination calculated relied on the experimental value, enabling accurate four-fold boron proportions to be obtained. The local environment and medium range order of glasses were inferred from the atomistic configurations, with an emphasis on the six oxide glass. Both proportion variations in structural units centred on silica atoms and atomic triplet average angles XOY (X, Y = Si, B, Al, Zr) and OXO were also quantified. More generally, we showed that EPSR succeeds in modelling local and medium range order of borosilicate glasses, even with complex compositions.