6533b7dafe1ef96bd126e2df
RESEARCH PRODUCT
Classical and ab-initio molecular dynamic simulation of an amorphous silica surface
Walter KobClaus MischlerKurt Bindersubject
Length scaleSurface (mathematics)Car–Parrinello molecular dynamicsMaterials scienceStatistical Mechanics (cond-mat.stat-mech)Ab initioFOS: Physical sciencesGeneral Physics and AstronomyDisordered Systems and Neural Networks (cond-mat.dis-nn)Condensed Matter - Disordered Systems and Neural NetworksApproxCondensed Matter::Disordered Systems and Neural NetworksMolecular dynamicsDistribution functionHardware and ArchitectureChemical physicsAmorphous silicaCondensed Matter - Statistical Mechanicsdescription
We present the results of a classical molecular dynamic simulation as well as of an ab initio molecular dynamic simulation of an amorphous silica surface. In the case of the classical simulation we use the potential proposed by van Beest et al. (BKS) whereas the ab initio simulation is done with a Car-Parrinello method (CPMD). We find that the surfaces generated by BKS have a higher concentration of defects (e.g. concentration of two-membered rings) than those generated with CPMD. In addition also the distribution functions of the angles and of the distances are different for the short rings. Hence we conclude that whereas the BKS potential is able to reproduce correctly the surface on the length scale beyond approx 5 Angstroems, it is necessary to use an ab initio method to predict reliably the structure at small scales.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2001-08-29 | Computer Physics Communications |