SURFACE STRUCTURE OF SILICA GLASSES BY MOLECULAR DYNAMICS SIMULATIONS.

Molecular dynamics computer simulations were used to study surfaces of pure silica glass. The potentials used here were those previously established to model bulk silica and have been extended to study surface relaxation in a perfect vacuum. A large number of surfaces were made using different starting configurations; system sizes, and cooling procedures. Following 'fracture', many broken bonds rearranged in response to the changes in the net forces in the surface region. After this reconstruction, the simulations showed the expected general features observed experimentally, such as a prevalence of oxygen atoms at the outermost surface, non-bridging oxygens, and strained siloxane bonds. The computer simulation technique used here adequately reproduces many of the structural and dynamic characteristics of silica glass surfaces.