A new self‐consistent empirical potential model for multicomponent borate and borosilicate glasses

A new self-consistent empirical potential model based on the BMP [Bertani et al., Phys. Rev. Mat. 5 (2021) 045602] has been developed for simulation of multicomponent borate and borosilicate glasses. We exploited Bayesian optimization approach to create a set parameters B–O interaction, which depends glass composition, in particular R = ([A2O]+[AEO])/[B2O3] (A alkaline AE alkaline-earth ions) K [SiO2]/[B2O3] ratios. The obtained force field (FF) applied several series containing, as modifier oxide, Na2O, Li2O, CaO, MgO tested experimental data, such fraction BO4 (N4), density, non-bridging oxygen speciation, neutron diffraction spectra, 11B, 29Si, 17O magic angle spinning nuclear magnetic resonance. comparison with other interatomic potentials available literature also performed. results show that FF reproduces well almost all abovementioned properties, showing excellent agreement data wide range compositions.