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

Abstract

A new self-consistent empirical potential model based on the BMP potential [Bertani et al., Phys. Rev. Mat. 5 (2021) 045602] has been developed for the simulation of multicomponent borate and borosilicate glasses. We exploited the Bayesian optimization approach to create a set of parameters for the B-O interaction, which depends on the glass composition, and in particular on thealkaline and AE alkaline-earth ions) and K = [SiO 2 ]/[B 2 O 3 ] ratios. The obtained force field (FF) has been applied to several borate and borosilicate glass series containing, as modifier oxide, Na 2 O, Li 2 O, CaO, and MgO and tested on experimental data, such as the fraction of BO 4 (N 4 ), density, non-bridging oxygen speciation, neutron diffraction spectra, 11 B, 29 Si, and 17 O magic angle spinning nuclear magnetic resonance. A comparison with other interatomic potentials available in literature has also been performed. The results show that the FF reproduces well almost all the abovementioned properties, showing excellent agreement with experimental data in a wide range of compositions.

Interatomic potentials for oxide glasses: Past, present, and future

“…Recently, our new FF has been also extended [126] to borate and borosilicate glasses by developing a composition-dependent model to compute the D parameter of the B-O pair interaction. It has been applied to a wide range of glass compositions and tested on experimental data such as the fraction of BO 4 (N 4 ), density, non-bridging oxygen (NBO) speciation, neutron diffraction spectra, 11 B, 29 Si, and 17 O MAS NMR.…”

“…[82,141,142] As for the formation of boroxols and other superstructural units we noticed a small amount of them with respect to that expected experimentally. [126] Despite the great improvements provided by the inclusion of polarizability this model has not been as widely employed as one could expect. This is probably due to the high computational cost required to perform MD simulations.…”

“…The process is iteratively repeated a number of times decided by the user. Examples of this new approach are given by Liu et al [210] for silica in 2019, Urata et al [213] for lithium borate and borosilicate glasses in 2022, and, by Bertani et al [126] for borate and borosilicate glasses.…”

Effects of magnesium on the structure of aluminoborosilicate glasses: NMR assessment of interatomic potentials models for molecular dynamics

“…28,29,34,35 Potentials for borate and borosilicate glass systems have been introduced only recently, 27,[35][36][37][38][39][40][41][42] and to correctly reproduce the boron anomaly, that is, the dependence of boron coordination with composition, composition dependent parameters for B-O interactions are often required. [43][44][45][46] The present study follows an experimental and a computational investigation 24,47 of six aluminoborosilicate glasses containing four to five oxides (SiO 2 , Al 2 O 3 , B 2 O 3 , MgO, Na 2 O, and CaO). In these works, the structure of the studied glasses was investigated via multinuclear NMR, neutron diffraction, Raman spectroscopy, and with MD simulations.…”

“…Potentials for borate and borosilicate glass systems have been introduced only recently, 27,35–42 and to correctly reproduce the boron anomaly, that is, the dependence of boron coordination with composition, composition dependent parameters for B–O interactions are often required 43–46 …”