Dresden 2011 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 37: Poster: Heterogeneous Nucleation and Microstructure Formation (related to SYMF)
CPP 37.3: Poster
Mittwoch, 16. März 2011, 17:00–19:00, P2
Gauging the Phase Field Crystal Model on Simple Systems: Hard Spheres — Marco Berghoff1, Britta Nestler1, •Martin Oettel2,3, and Tanja Schilling4 — 1Institute of Materials and Processes, Karlsruhe University of Applied Sciences and Institute of Reliability of Components and Systems, Karlsruhe Institute of Technology — 2Institut für Physik, Universität Mainz — 3Material- und Prozesssimulation, Universität Bayreuth — 4Theory of Soft Condensed Matter, Universite du Luxembourg
The Phase Field Crystal (PFC) Model is a simple Landau-type free energy model for a density-like order parameter which exhibits a phase diagram with spatially constant liquid phases and crystal phases in which the order parameter periodically varies. Supplemented with diffusive dynamics, a wealth of time-dependent processes involving crystal-liquid interfaces are describable. However, precise matching of the PFC model parameters to an actual material is difficult. Here we discuss the gauging of the model to the soft matter system of hard spheres (HS) for which both reliable simulation and density functional results exist. It is found that the HS density functionals cannot be straightforwardly mapped to the PFC free energy. As a result, crystal-liquid interface tensions and growth properties can be compared only qualitatively.