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

Authors:
Marco Berghoff;Michael Selzer;Abhik Choudhury;Britta Nestler
Affiliations:
Institute of Applied Materials, Karlsruhe Institute of Technology, Karlsruhe, Germany;Institute of Applied Materials, Karlsruhe Institute of Technology, Karlsruhe, Germany and Institute of Materials and Processes, Karlsruhe University of Applied Sciences, Karlsruhe, Germany;Institute of Applied Materials, Karlsruhe Institute of Technology, Karlsruhe, Germany;Institute of Applied Materials, Karlsruhe Institute of Technology, Karlsruhe, Germany and Institute of Materials and Processes, Karlsruhe University of Applied Sciences, Karlsruhe, Germany
Venue:
Journal of Computational Methods in Sciences and Engineering
Year:
2013

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Abstract

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 μ m where ternary side-arms start to grow.