Jutta Rogal, Ruhr-Universität Bochum

Extended timescale simulations of atomistic processes during phase transformations in materials

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 particular, if the mechanisms of the phase transformations are governed by so-called rare events the timescales of interest will reach far beyond the applicability of regular molecular dynamics simulations. 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 presentation, I will give an overview of our recent progress in the application of advanced atomistic simulation techniques to capture the dynamical behaviour during phase transformations over a large range of timescales. One of the key results is the analysis of nucleation and growth mechanisms that can be extracted from the simulation data. By applying a likelihood maximisation scheme the quality of different reaction coordinates is evaluated which enables us to identify the most important order parameters that characterise the atomistic transformation processes.


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