Dresden 2017 – wissenschaftliches Programm
CPP 48.10: Poster
Mittwoch, 22. März 2017, 18:30–21:00, P2-OG1
Investigating crystal-liquid interface by using fundamental measurement theory — •ShangChun Lin and Martin Oettel — Institut für Angewandte Physik, Universität Tübingen, 72076 Tübingen, Germany
The crystal-liquid interface is important in material science. For the crystal-liquid interface, fundamental measure theory (FMT) within density functional theory (DFT) provides the almost accurate description of the hard-sphere system. In FMT, the equilibrium crystal-liquid interface has been evaluated within DFT, but has not been tackled within dynamic density functional theory (DDFT). The dynamics play a crucial role in non-equilibrium systems, such as nucleation. Thus, we developed a semi-empirical cut-off method to stabilize single crystals and the crystal-liquid interface. The results are in a good agreement with FMT within DDFT. The free energy difference is less than 10−4 kB T for the crystal phase near crystal-liquid coexistence and surface tensions compare well with previous results from DFT. Also, preliminary results for crystals and interfaces in the Asakura-Oosawa model are presented.