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New fitting scheme to obtain effective potential from Car-Parrinello molecular dynamics simulations: Application to silica

Carre, Antoine and Horbach, Jürgen and Ispas, Simona and Kob, Walter (2008) New fitting scheme to obtain effective potential from Car-Parrinello molecular dynamics simulations: Application to silica. Europhysics Letters, 82, p. 17001.

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Abstract

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 alpha quartz are well-reproduced, showing the transferability of the new potential.

Document Type:Article
Title:New fitting scheme to obtain effective potential from Car-Parrinello molecular dynamics simulations: Application to silica
Authors:
AuthorsInstitution or Email of Authors
Carre, AntoineUniversität Mainz
Horbach, JürgenUNSPECIFIED
Ispas, SimonaUniversite Montpellier II
Kob, WalterUniversite Montpellier II
Date:2008
Journal or Publication Title:Europhysics Letters
Refereed publication:Yes
In ISI Web of Science:Yes
Volume:82
Page Range:p. 17001
Status:Published
Keywords:molecular dynamics calculations (Car-Parrinello) and other numerical simulations, density functional theory, local density approximation, gradient and other corrections, glasses, computer simulation of liquid structure
HGF - Research field:Aeronautics, Space and Transport (old)
HGF - Program:Space (old)
HGF - Program Themes:W FR - Forschung unter Weltraumbedingungen (old)
DLR - Research area:Space
DLR - Program:W FR - Forschung unter Weltraumbedingungen
DLR - Research theme (Project):W - Vorhaben Materialwissenschaftliche Forschung (old)
Location: Köln-Porz
Institutes and Institutions:Institute of Materials Physics in Space
Deposited By: Dr.rer.nat. Jürgen Horbach
Deposited On:16 May 2008
Last Modified:27 Apr 2009 14:57

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