A molecular dynamic calculation of the structure of B2O3 glass

Abstract

A molecular dynamic calculation on vitreous B2O3 reveals a structure in which boron is trigonally coordinated to oxygen. Boron atoms are at the center of approximately regular triangles. The triangles are connected at apices to form a three-dimensional network of interconnected ribbons and sheets. No tendency to form boroxol groups is found and a reinterpretation of the x-ray data of Mozzi and Warren is suggested. A comparison is made with the molecular dynamic structure of silica.