Münster 1997 – wissenschaftliches Programm

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SY: Von der Flüssigkeit zum Glas

SY 3: Von der Flüssigkeit zum Glas III

SY 3.15: Poster

Donnerstag, 20. März 1997, 15:00–19:00, Aula

Molecular Modeling of Amorphous SiO₂ — •S. Wefing — Institut für Algorithmen und Wissenschaftliches Rechnen, GMD-Forschungszentrum für Informationstechnik, D-53754 St. Augustin

An algorithm is presented which constructs continuous random network models of amorphous SiO₂. Using topological and geometrical data as input, the algorithm generates spherical clusters which contain unsaturated atoms only on their surfaces. This approach is related to previous work by Gladden [1]. Run times on a workstation are of the order of hours for a cluster with 2000 atoms. Models of SiO₂ have thus been obtained for various sets of input parameters. Some of their physical properties like the density, the radial distribution function, etc., have been calculated and are compared with experimental data.

[1] L. F. Gladden, J. Non-Cryst. Solids 119, 318 (1990).