Berlin 2008 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 17: SYM Phase Transformations in Metallic Melts VI
MM 17.3: Vortrag
Dienstag, 26. Februar 2008, 12:00–12:15, H 1058
Nonequilibrium crystal growth: a comparison of molecular dynamics and phase-field simulations — •Denis Danilov1, Britta Nestler1, Alexander Mirzoev2, and Ilya Maltsev2 — 1Hochschule Karlsruhe, Karlsruhe, Germany — 2South-Ural State University, Chelyabinsk, Russia
Melting and crystallization are of fundamental interest in condensed matter physics. We employed molecular dynamics (MD) simulations to investigate nonequilibrium behavior of crystallization with a simple system: the Lennard-Jones (LJ) 6-12 potential. Although quantitatively, LJ model at best applies to noble gases, it is used as a generic model for simple close-packed systems. Simulations of crystal growth from the melt were performed in the (100) direction, measuring the growth velocity as a function of the undercooling. Different definitions of the order parameter that discriminates between the solid like and liquid like particles in the simulation box have been considered. The influence of the termostat type on the growth kinetics has been tested, showing the crucial role that the approximation of the release of the latent heat plays in MD modeling of crystal growth. The MD results are compared with phase-field simulations where input model parameters were obtained from atomistic simulations.