|First-principles study of the surface of silica and sodium silicate glasses |
Ref HAL: hal-03223925_v1
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We use ab initio molecular dynamics simulations to investigate the properties of the dry surface of pure silicaand sodium silicate glasses. The surface layers are defined based on the atomic distributions along the direction(z direction) perpendicular to the surfaces. We show that these surfaces have a higher concentration of danglingbonds as well as two-membered (2M) rings than the bulk samples. Increasing the concentration of Na 2 O reducesthe proportion of structural defects. From the vibrational density of states, one concludes that 2M rings have aunique vibrational signature at a frequency ≈850 cm −1 , compatible with experimental findings. We also findthat, due to the presence of surfaces, the atomic vibration in the z direction is softer than for the two otherdirections. The electronic density of states shows clearly the differences between the surface and interior and wecan attribute these to specific structural units. Finally, the analysis of the electron localization function allows toget insight on the influence of local structure and the presence of Na on the nature of chemical bonding in theglasses.