Force fields for silicas and aluminophosphates based onab initiocalculations
- 16 April 1990
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 64 (16) , 1955-1958
- https://doi.org/10.1103/physrevlett.64.1955
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.Keywords
This publication has 9 references indexed in Scilit:
- Quantum mechanical potential surfaces and calculations on minerals and molecular clustersPhysics and Chemistry of Minerals, 1988
- First-Principles Interatomic Potential of Silica Applied to Molecular DynamicsPhysical Review Letters, 1988
- Computer Simulation Studies of Zeolite StructureMolecular Simulation, 1988
- Applications of quantum mechanical potential surfaces to mineral physics calculationsPhysics and Chemistry of Minerals, 1987
- Computer Simulation of SolidsPublished by Springer Nature ,1982
- Non-empirical pseudopotentials for molecular calculationsMolecular Physics, 1977
- On the mechanism of the α-β phase transformation of quartzJournal of Physics and Chemistry of Solids, 1975
- Verfeinerung der Struktur der Tiefquarz-Modifikation von AlPO4Zeitschrift für Kristallographie, 1966
- Elastic Moduli of Quartz versus Hydrostatic Pressure at 25° and − 195.8°CJournal of Applied Physics, 1965