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MM: Fachverband Metall- und Materialphysik

MM 23: Poster session

MM 23.50: Poster

Dienstag, 26. Februar 2008, 14:45–18:00, Poster B

Molecular dynamics simulation study of crystal growth and melting of pure metals — •Roberto Rozas and Juergen Horbach — Institut für Materialphysik im Weltraum, Deutsches Zentrum für Luft- und Raumfahrt, Linder Höhe, 51147 Köln

The crystallization of Ni is studied by non-equilibrium molecular dynamics simulation. Interactions between atoms are described by a potential of the embedded atom type (EAM). As an initial configuration particles are placed in an elongated simulation box where the crystalline fcc phase in the middle is surrounded by the undercooled liquid phase, separated by two interfaces. The temperature dependence of the interfacial growth is determined by two methods; (i) a global method based on the evolution of the density, (ii) a local method based on a common neighbor analysis and the cone algorithm. The three crystal orientations (100), (110) and (111) are considered. Effects associated with technical aspects of the simulation, such as the influence of thermostat and barostat on crystal growth, are also investigated.