Interatomic potentials for pure-silica materials

The authors present the derivation of a new shell model potential which is fitted on ab initio data of small silicious clusters and the structure of a-quartz at low temp. These calcns. indicate that this potential can model the structure, phonon dispersion curves and thermodynamical properties of all-silica polymorphs at variable temps. The potential is less suitable for modeling the elasticity and the pressure behavior of those systems. The reliability of this potential is also compared with that of three other interat. potential