Dresden 2014 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 54: Poster Session 3

CPP 54.41: Poster

Donnerstag, 3. April 2014, 15:00–19:00, P2

Dynamic density functional theory of hard sphere crystals and interfaces — •Mohammad Hossein Yamani and Martin Oettel — Institut für Angewandte Physik, Eberhard Karls--Universität Tübingen, Tübingen, Germany

Colloidal hard spheres are an intensely studied model system for studying bulk crystals and crystal-liquid interfaces. Classical Density Functional Theory (DFT) is one of the core theoretical approaches of statistical physics of fluids and crystals, which is able to treat this important system successfully and accurately. Hard-sphere bulk crystals and crystal-liquid interface have been studied using both Monte Carlo simulation and DFT of fundamental measure type (FMT) [1,2]. Density profiles, free energies and crystal-liquid surface tensions compare well between these two approaches. We use dynamical density functional theory (DDFT) to evaluate bulk crystal density profiles and free energies as well as the dynamical behavior of the crystal-liquid interface and related surface tension and compare to available simulation data. In the DDFT approach, we compare the sophisticated FMT and the Ramakrishnan-Yussouff (RY) functional with regard to their numerical efficiency for future applications in describing nucleation processes.

[1] M. Oettel et al, Free energies, vacancy concentrations and density distribution anisotropies in hard-sphere crystals: A combined density functional and simulation study, Phys. Rev. E 82, 051404 (2010).

[2] A. Härtel et al, Tension and Stiffness of the Hard Sphere Crystal-Fluid Interface. PRL, 108, 226101 (2012).