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Swetlana Jungblut (Vienna): Structural aspects of the crystallization transition studied using computer simulations

Donnerstag, 6. Juli 2017, 16:00

Ort:  Lise-Meitner-Hörsaal, Boltzmanngasse 5, 1. Stock

Detailed knowledge of the mechanism of the crystallization transition is essential for the production, the manipulation, and the design of crystalline materials, which find applications in many disciplines of science and technology, like physics, chemistry, material science, and biology. Usually, it is assumed that the transition proceeds via nucleation and growth of the solid phase and that this process is well described by classical nucleation theory.
Using the freezing process in an undercooled Lennard-Jones fluid as example, I will discuss the performance of classical nucleation theory in the context of solidification. Regarding the non-Markovian transition dynamics arising when the process of crystal nucleation is projected on a poorly chosen reaction coordinate, I will discuss the applicability of the classical methods for the computation of the reaction rates and compare the rates computed from the mean-first passage times and with the transition interface path sampling. Furthermore, I will present the results obtained for heterogeneous crystallization on pre-structured clusters in the context of their compatibility with the classical theory, pointing out a number of non-classical features of crystal formation appearing on the microscopic level of heterogeneous crystal nucleation.

Fakultät für Physik
Universität Wien

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Do 14-16 Uhr

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