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MM: Fachverband Metall- und Materialphysik

MM 35: Topical Session Heterogeneous Nucleation I

MM 35.3: Talk

Thursday, March 17, 2011, 11:45–12:00, IFW D

Crystal growth, solid-liquid interfaces and nucleation in simple model systems: Computer simulations of Nickel — Roberto E. Rozas and •Jürgen Horbach — Institut für Materialphysik im Weltraum, Deutsches Zentrum für Luft- und Raumfahrt (DLR), 51170 Köln, Germany

Molecular dynamics as well as Monte Carlo simulation techniques are used to investigate crystal growth, solid-liquid interfaces and nucleation in Nickel. To determine various interfacial properties, inhomogeneous systems are prepared where the crystal phase at different orientations coexists with the fluid phase, separated by planar interfaces. Interfacial stiffness and tension are estimated using different predictions of capillary wave theory with respect to the capillary wave spectrum, finite-size broadening of the interfacial width and different geometries of the interface. Free energy barriers for the formation of a nucleus from the melt are computed via Monte Carlo simulation in conjunction with umbrella sampling techniques. Good agreement with recent experiments on Ni is obtained.