Extended timescale simulations of atomistic processes during phase transformations in materials

Jutta Rogal, Ruhr-Universit├Ąt Bochum, Bochum, Germany

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 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 highlight 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."

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Session W2: Wednesday, 27 June 2018

Start: 12:00
End: 12:15 p.m.