Force fields for silicas and aluminophosphates based on<i>ab initio</i>calculations

Abstract

We address the problem of finding interatomic force fields for silicas from ab initio calculations on small clusters. It is shown that the force field cannot be determined from cluster data alone; incorporation of bulk-system information into the force field remains essential. Bearing this in mind, we derive a force field based on both microscopic (ab initio) and macroscopic (experimental) data. This force field combines accuracy with transferability to other polymorphs. The possibility of parametrizing other elements is also demonstrated.