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Molecular Dynamics Computer Simulation of Crystal Growth and Melting in Al<sub>50</sub>Ni<sub>50</sub>

Kerrache, Ali and Horbach, Jürgen and Binder, Kurt (2008) Molecular Dynamics Computer Simulation of Crystal Growth and Melting in Al<sub>50</sub>Ni<sub>50</sub>. Europhysics Letters, 81, p. 58001.

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Abstract

The melting and crystallization of Al<sub>50</sub>Ni<sub>50</sub> are studied by means of molecular dynamics computer simulations, using a potential of the embedded atom type to model the interactions between the particles. Systems in a slab geometry are simulated where the B2 phase of AlNi in the middle of an elongated simulation box is separated by two planar interfaces from the liquid phase, thereby considering the (100) crystal orientation. By determining the temperature dependence of the interface velocity, an accurate estimate of the melting temperature is provided. The value k=0.0025 m/s/K for the kinetic growth coefficient is found. This value is about two orders of magnitude smaller than that found in recent simulation studies of one-component metals. The classical Wilson-Frenkel model is not able to describe the crystal growth kinetics on a quantitative level. We argue that this is due to the neglect of diffusion processes in the crystal-liquid interface.

Document Type:Article
Title:Molecular Dynamics Computer Simulation of Crystal Growth and Melting in Al<sub>50</sub>Ni<sub>50</sub>
Authors:
AuthorsInstitution or Email of Authors
Kerrache, AliUniversität Mainz
Horbach, JürgenUNSPECIFIED
Binder, KurtUniversität Mainz
Date:2008
Journal or Publication Title:Europhysics Letters
Refereed publication:Yes
In ISI Web of Science:Yes
Volume:81
Page Range:p. 58001
Status:Published
Keywords:theory and models of crystal growth, physics of crystal growth, crystal morphology and orientation, molecular dynamics computer simulation
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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