Structure and dynamics of amorphous silica surfaces
By Alexandra Roder, Walter Kob, Kurt Binder. 2000
189 citations recorded by the source corpus.
We use molecular dynamics computer simulations to study the equilibrium properties of the surface of amorphous silica. Two types of geometries are investigated: (i) clusters with different diameters (13.5, 19, and 26.5 A) and (ii) a thin film with thickness 29 A. We find that the shape of the clusters is independent of temperature and that it becomes more spherical with increasing size. The surface energy is in qualitative agreement with the experimental value for the surface tension. The density distribution function shows a small peak just below the surface, the origin of which is traced back to a local chemical ordering at the surface. Close to the surface the partial radial distribution functions as well as the distributions of the bond–bond angles show features which are not observed in the interior of the systems. By calculating the distribution of the length of the Si–O rings we can show that these additional features are related to the presence of two-membered rings at the surface. The surface den...
Subfields: Ceramics and Composites, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/768dfbda59125944b734289d66949310fbf6d3dd
How researchers see this paper
The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.
In Ceramics and Composites
In Materials Chemistry
Citations in the corpus
- Fracture toughness of calcium-silicate-hydrate from molecular dynamics simulations (2014, methodology): “Before being applied to C–S–H, the present methodology was tested on a usual silica glass, prepared byusing the BKSpotential [46–48].”
- Stress-corrosion mechanisms in silicate glasses (2009, background): “These kinds of measurements are very promising for relating the structural measurements in bulk glasses (cf Wright (2008)) to the molecular simulations of the peculiar structure of the glass fracture surfaces (Roder et al 2001, Du and Cormack 2005).”