Short-range structure of alkaline-earth borate glasses by pulsed neutron diffraction and molecular dynamics simulation

Abstract The structure of vitreous MO· n B 2 O 3 (M=Ca and Ba; n =2, 3 and 4) has been studied by pulsed neutron diffraction measurement with the help of molecular dynamics (MD) simulation. The first and second peaks assigned to the nearest-neighbor B–O and O–O correlations, respectively, in the obtained total pair distribution functions shifted little with increasing MO content, while the asymmetry of the first peak increased significantly with MO content; these results are different from those for potassium borate glasses. It was inferred that the BO 3 and BO 4 units are better defined in these alkaline-earth borate glasses than those in the potassium borate glasses. Both the full-width at half maximum (FWHM) of the first peak and the average co-ordination number of O around B clearly increased as MO content increased which is the same behavior with alkali borate glasses. The fraction of four-co-ordinated B showed a larger deviation from x /(1− x ) for CaO–B 2 O 3 glasses than that for BaO–B 2 O 3 glasses which shows a different dependence of the deviation on cation size from that in alkali borate glasses, and is in good agreement with the results from MD simulation.