Efficient techniques for bridging from atomic to mesoscopic scale in phase-field simulations

  • Author:

    Marco Berghoff, Michael Selzer, Abhik Choudhury, Britta Nestler

  • Source:

    Journal of Computational Methods in Science and Engineering, 13 (2013), 441-454

  • We show simulation techniques that enable to computationally bridge from the atomistic up
    to the mesoscopic scale. To evaluate the efficiency, we use a phase-field method to simulate
    symmetric thermal dendrites and start the computation at an early stage of solidification
    related to nucleation. The early structures are taken from the molecular dynamics method.
    The proposed techniques allow to simulate three dimensional dendrites from the state of
    nuclei (50 Å) up to a size proportional to ? m where ternary side-arms start to grow.