Regensburg 2010 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 15: Interfaces I

MM 15.4: Vortrag

Montag, 22. März 2010, 15:30–15:45, H5

Interfacial properties of metallic systems from molecular dynamics simulation — •Jürgen Horbach and Roberto E. Rozas — Institut für Materialphysik im Weltraum, Deutsches Zentrum für Luft- und Raumfahrt (DLR), 51170 Köln

Using molecular dynamics (MD) computer simulation, interfacial properties of crystal-liquid interfaces are investigated for the one-component metallic systems Ni and Ti. The interactions between the atoms in these systems are modeled by potentials of the embedded atom type (EAM). Inhomogeneous systems are simulated where the crystal phase in the middle of an elongated simulation box is surrounded by the liquid phase and separated by two interfaces (due to periodic boundary conditions in all Cartesian directions). The melting temperature and crystal growth coefficients are determined. At coexistence, we demonstrate how one can accurately obtain interfacial free energies from a detailed analysis in the framework of capillary wave theory.