Many-body effects at the origin of structural transitions in BO.

The structural properties of glassy diboron trioxide, g-BO, are investigated from ambient to high pressure conditions using two types of atomic force-field models that account for many-body effects. These models are parameterized by a dipole- and force-fitting procedure of reference datasets created via first-principles calculations on a series of configurations. The predictions of the models are tested against experimental data, where particular attention is paid to the structural transitions in g-BO that involve changes to both the short- and medium-range order.

Structural study of NaO-BO-SiO glasses from molecular simulations using a polarizable force field.

Sodium borosilicate glasses NaO-BO-SiO (NBS) are complex systems from a structural point of view. Three main building units are present: tetrahedral SiO and BO (B) and triangular BO (B). One of the salient features of these compounds is the change of the B/B ratio with the alkali concentration, which is very difficult to capture in force fields-based molecular dynamics simulations.