Molecular Dynamics Simulation of the Structure of Borate Glasses

The structures of borate glasses have been simulated by use of molecular dynamics. A new type of potential calculated by means of the intermediate neglect of differential overlap (INDO) method and a three-body potential were introduced into the molecular dynamics simulation. Boroxyl rings and diborate groups have been successfully reproduced in the structure models obtained from the present molecular dynamics simulation. Calculated radial distribution functions agreed well with the observed one obtained from X-ray diffraction data. The distribution of O–B–O and B–O–B bond angles is also given.