elib
DLR-Header
DLR-Logo -> http://www.dlr.de
DLR Portal Home | Imprint | Privacy Policy | Accessibility | Contact | Deutsch
Fontsize: [-] Text [+]

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.

Item URL in elib:https://elib.dlr.de/54870/
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 AuthorsAuthor's ORCID iDORCID Put Code
Kerrache, A.Universität MainzUNSPECIFIEDUNSPECIFIED
Carre, A.Universität MainzUNSPECIFIEDUNSPECIFIED
Horbach, J.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Binder, K.Universität MainzUNSPECIFIEDUNSPECIFIED
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:
EditorsEmailEditor's ORCID iDORCID Put Code
Rollnik, H.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Wolf, D.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
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

Repository Staff Only: item control page

Browse
Search
Help & Contact
Information
OpenAIRE Validator logo electronic library is running on EPrints 3.3.12
Website and database design: Copyright © German Aerospace Center (DLR). All rights reserved.