8th Liquid Matter Conference September 6-10, 2011 Wien, Austria ...

P2.36Tue 611:23-14:00Crystallization of a pure fluid and a binary mixture ofLennard-Jones particlesSwetlana Jungblut 1 and Christoph Dellago 11 Fakultät für Physik, Universität Wien, Boltzmanngasse 5 1090, Wien, AustriaIn a recent work [1], we applied transition interface path sampling combined with straightforwardmolecular dynamics simulation to study the mechanism and kinetics of the crystallization ofan undercooled binary Lennard-Jones mixture. Similar to a fluid containing a single type ofLennard-Jones particles, the mixture freezes via formation of crystalline clusters consisting ofa fcc-rich core and a bcc-rich surface layer. A detailed comparison reveals that the transitionmechanisms are similar but the transition in the mixture occurs with much smaller nucleationrates even at comparable degrees of undercooling. Also, the growth of the crystalline cluster inthe mixture proceeds at a pace about one order of magnitude slower than in the pure system.Possibly, this slow dynamics of the mixture is related to the occurrence and subsequent relaxationof icosahedral structures in the growing crystal.[1] S. Jungblut, C. Dellago, J. Chem. Phys. , 134, 104501 (2011).36