APS » PROLA » Phys. Rev. Lett. » Volume 61 » Issue 7
< Previous article | Next article >

Phys. Rev. Lett. 61, 869 - 872 (1988)

First-Principles Interatomic Potential of Silica Applied to Molecular Dynamics

Download: Page Images , PDF (636 kB) , Figure Images, or Buy this Article (Use Article Pack) Export: BibTeX or EndNote (RIS)

S. Tsuneyuki, M. Tsukada, and H. Aoki
Department of Physics, University of Tokyo, Hongo, Tokyo 113, Japan

Y. Matsui
Institute for Study of the Earth's Interior, Okayama University, Misasa, Tottori-ken 682-02, Japan

Received 16 March 1988

A new method to provide interatomic pair potentials from ab initio Hartree-Fock self-consistent-field calculations is proposed; potentials are calculated for model clusters of silica (SiO2). They are tested in the molecular-dynamics simulation of crystalline states, in which four known polymorphs of silica are shown to be dynamically stable.


©1988 The American Physical Society

URL: http://link.aps.org/doi/10.1103/PhysRevLett.61.869
DOI: 10.1103/PhysRevLett.61.869
PACS: 61.50.Jr, 71.10.+x, 91.60.Fe

[ Abstract  |  Previous article  |  Next article  |  Issue 7 ]