ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Analysis of reaction coordinates for nucleation in metals

Date: 01.10.2018
Place: E-CAM State-of-the Art Workshop: Large Scale Activated Event Simulations, Vienna, Austria

Jutta Rogal

Obtaining atomistic insight into the fundamental processes during phase transformations and their dynamical evolution up to experimental timescales remains one of the great challenges in materials modelling. In addition to the timescale problem the simulations provide a vast amount of data in the high-dimensional phase space. A physical interpretation of these data requires the projection into a low-dimensional space and the identification of suitable reaction coordinates.

In this talk, I will present our recent results on a quantitative evaluation of collective variables (CVs) as reaction coordinates during nucleation in Ni using a maximum likelihood analysis. We could show that choosing the wrong CVs affects not only the associated energy barrier of the process but also the interpretation of the mechanism. A quantitative assessment of reaction coordinates is thus of paramount importance to improve our understanding of the initial stages of nucleation, the formation of nanoscale clusters, and the mechanism of solid-liquid phase transformations.

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