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.
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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.
Item URL in elib: | https://elib.dlr.de/54870/ | ||||||||||||||||||||
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Document Type: | Contribution to a Collection | ||||||||||||||||||||
Title: | Molecular Dynamics Computer Simulation of Multicomponent Liquids: From Effective Potentials to Crystallisation from the Melt | ||||||||||||||||||||
Authors: |
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Date: | 2008 | ||||||||||||||||||||
Journal or Publication Title: | NIC-Symposium 2008 | ||||||||||||||||||||
Refereed publication: | Yes | ||||||||||||||||||||
Open Access: | No | ||||||||||||||||||||
Gold Open Access: | No | ||||||||||||||||||||
In SCOPUS: | No | ||||||||||||||||||||
In ISI Web of Science: | Yes | ||||||||||||||||||||
Page Range: | pp. 205-212 | ||||||||||||||||||||
Editors: |
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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: | Parpart, Ingeborg | ||||||||||||||||||||
Deposited On: | 28 Jul 2008 | ||||||||||||||||||||
Last Modified: | 27 Apr 2009 15:08 |
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