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Molecular Dynamics Computer Simulation of Multicomponent Liquids: From Effective Potentials to Crystallisation from the Melt

Kerrache, A. and Carre, A. and Horbach, J. and Binder, K. (2008) Molecular Dynamics Computer Simulation of Multicomponent Liquids: From Effective Potentials to Crystallisation from the Melt. In: NIC-Symposium 2008 NIC-Serie (2008). pp. 205-212. ISBN 978-3-9810843-5-1.

Full text not available from this repository.

Abstract

The molecular dynamics (MD) simulation technique is a powerful tool for the investigation of multicomponent liquids and solids. A realistic description of such systems relies on the quality of the effective potential with which the interactions between the atoms are modeled in a MD simulation. We propose a fitting scheme to derive effective potentials from {it ab initio} simulations. This scheme is used to parameterize a new potential for silica. In a second case study, MD simulations are used to investigate crystallization in an AlNi alloy, elucidating the crystal growth mechanism on an atomistic scale.

Document Type:Contribution to a Collection
Title:Molecular Dynamics Computer Simulation of Multicomponent Liquids: From Effective Potentials to Crystallisation from the Melt
Authors:
AuthorsInstitution or Email of Authors
Kerrache, A.Universität Mainz
Carre, A.Universität Mainz
Horbach, J.UNSPECIFIED
Binder, K.Universität Mainz
Date:2008
Journal or Publication Title:NIC-Symposium 2008
Refereed publication:Yes
In ISI Web of Science:Yes
Page Range:pp. 205-212
Editors:
EditorsEmail
Rollnik, H.UNSPECIFIED
Wolf, D.UNSPECIFIED
Series Name:NIC-Serie (2008)
ISBN:978-3-9810843-5-1
Status:Published
Keywords:ab initio molecular dynamics, effective potential, crystal growth
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: Ingeborg Parpart
Deposited On:28 Jul 2008
Last Modified:27 Apr 2009 15:08

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