Molecular dynamics simulations, using interatomic potentials of the embedded atom method, were performed in order to compute the parameters which were necessary for the continuum modeling of dendritic solidification. The liquid-state diffusion coefficient was determined for temperatures in the vicinity of the melting point. The kinetic coefficients were determined by monitoring the velocity of the solid/liquid interface as a function of undercooling. The rates of crystallization for the [100] and [110] directions agreed well with the Broughton-Gilmer-Jackson model, whereas the [111] direction exhibited a lower growth rate which was consistent with the presence of stacking-fault clusters at the solid/liquid boundary; which annealed out during solidification.

Atomistic Computation of Liquid Diffusivity, Solid-Liquid Interfacial Free Energy, and Kinetic Coefficient in Au and Ag. J.J.Hoyt, M.Asta: Physical Review B, 2002, 65[21], 214106 (11pp)