Molecular Dynamic Calculations of A Sodium Borosilicate Glass Structure


  • Presented at the Glass Division Fall Meeting, The American Ceramic Society, Bedford, Pennsylvania, October 11, 1979 (Paper No. 18-G-79F). Received April 7, 1980; revised copy received June 22, 1980.


The structure of seven sodium borosilicate glasses was calculated using molecular dynamics. Consistent with Zachariasen's rules of glass formation, silicon and boron were found to form a continuous near-random network of SiO4, BO3, and BO4 polyhedra linked to each other at corners, whereas sodium ions occupied interstitial sites only. The most probable coordination of oxygen around sodium was five. There were roughly six oxygen atoms around an oxygen, nearly independent of the glass composition. The trigonal to tetrahedral conversion of boron with the addition of sodium agreed with the NMR results. The glasses studied showed no tendency to form boroxol groups.