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The Scientific World Journal
Volume 2013, Article ID 564272, 8 pages
Research Article

Phase-Field Simulations at the Atomic Scale in Comparison to Molecular Dynamics

Institute of Applied Materials, Karlsruhe Institute of Technology, 76133 Karlsruhe, Germany

Received 23 August 2013; Accepted 2 October 2013

Academic Editors: O. Balitskii and N. Sekido

Copyright © 2013 Marco Berghoff et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


Early solidification is investigated using two different simulation techniques: the molecular dynamics (MD) and the phase-field (PF) methods. While the first describes the evolution of a system on the basis of motion equations of particles, the second grounds on the evolution of continuous local order parameter field. The aim of this study is to probe the ability of the mesoscopic phase-field method to make predictions of growth velocity at the nanoscopic length scale. For this purpose the isothermal growth of a spherical crystalline cluster embedded in a melt is considered. The system in study is Ni modeled with the embedded atom method (EAM). The bulk and interfacial properties required in the PF method are obtained from MD simulations. Also the initial configuration obtained from MD data is used in the PF as input. Results for the evolution of the cluster volume at high and moderate undercooling are presented.