Volume 82, Number 1, April 2008
|Number of page(s)||6|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||04 March 2008|
New fitting scheme to obtain effective potential from Car-Parrinello molecular-dynamics simulations: Application to silica
Institut für Physik, Johannes Gutenberg-Universität Mainz - Staudinger Weg 7, 55099 Mainz, Germany
2 Laboratoire des Colloïdes, Verres et Nanomatériaux, Université Montpellier II and CNRS UMR 5587 34095 Montpellier, France
3 Institut für Materialphysik im Weltraum, Deutsches Zentrum für Luft- und Raumfahrt (DLR) 51170 Köln, Germany
Corresponding author: email@example.com
Accepted: 2 February 2008
A fitting scheme is proposed to obtain effective potentials from Car-Parrinello molecular-dynamics (CPMD) simulations. It is used to parameterize a new pair potential for silica. MD simulations with this new potential are done to determine structural and dynamic properties and to compare these properties to those obtained from CPMD and a MD simulation using the so-called BKS potential. The new potential reproduces accurately the liquid structure generated by the CPMD trajectories, the experimental activation energies for the self-diffusion constants and the experimental density of amorphous silica. Also lattice parameters and elastic constants of α-quartz are well reproduced, showing the transferability of the new potential.
PACS: 71.15.Pd – Molecular dynamics calculations (Car-Parrinello) and other numerical simulations / 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections / 61.20.Ja – Computer simulation of liquid structure
© EPLA, 2008
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