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

  • Autor:

    Marco Berghoff, Michael Selzer, Britta Nestler

  • Quelle:

    The Scientific World Journal, 564272, 2013

  • 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.