Dresden 2009 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 45: Phase Transitions III
MM 45.5: Talk
Thursday, March 26, 2009, 16:15–16:30, IFW B
Crystal growth in undercooled NiZr melt: Linking phase-field modeling to molecular dynamics simulations — •Mohammed Guerdane1, Denis Danilov1, Frank Wendler1, Helmar Teichler2, and Britta Nestler1 — 1Institute of Computational Engineering, Karlsruhe University of Applied Sciences, Germany — 2Institute of Materials Physics, University of Göttingen, Germany
Propagation of a planar solidification and dissolution front in a two-phase crystal-melt structure under non-equilibrium conditions (supersaturated solution) is considered by molecular dynamics (MD) simulations and phase-field modeling (PFM). The MD simulations are carried out with interatomic potentials for the NiZr alloy and provide the thermophysical data required for setting up the PFM simulations. Results are presented showing a comparison of concentration profiles across the crystal-melt interface and of the growth velocity obtained from MD and PFM methods. By considering different approximations of the free energy density in the PFM, we analyze the contribution of the activity coefficient in the chemical potential and of the solute-solvent interdiffusion in the growth dynamics.