Regensburg 2016 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 6: Colloids and Complex Fluids II (joint session BP/CPP/DY, organized by CPP)
CPP 6.6: Vortrag
Montag, 7. März 2016, 11:00–11:15, H51
Estimation of crystal nucleation barriers for colloidal crystals from computer simulations — •Peter Koß1,2, Antonia Statt1, Peter Virnau1, and Kurt Binder1 — 1Institut für Physik, Johannes Gutenberg-Universität Mainz, Staudinger Weg 9, 55128 Mainz, Germany — 2Graduate School of Excellence Materials Science in Mainz, Staudinger Weg 9, 55128 Mainz, Germany
A fluid in equilibrium in a finite volume, with a density exceeding
the onset of freezing, may exhibit phase coexistence of a crystal nucleus surrounded
by liquid. In classical nucleation theory, the barrier of homogeneous nucleation is given by two
contributions, the energy gain of creating a droplet and the energy
loss due to surface tension of the newly created interface.
Using a computational method suitable for the estimation of the chemical potential of dense fluids
we obtain the excess free energy due to the surface of the crystalline nucleus. Our novel analysis method
is appropriate for crystal nuclei of all shapes without suffering
from ambiguities occurring when one needs a microscopic identification
of the crystalline droplet. We report that the nucleation barrier for a soft version of the
effective Asakura-Oosawa model[1] is compatible with a spherical shape, and consistent with classical nucleation theory [2].
[1] M. Dijkstra, R. van Roij and R. Evans, Phys. Rev. E 59, 5744-5771 (1999).
[2] A. Statt, P. Virnau, and K. Binder, Phys. Rev. Lett. 114, 026101 (2015).