Jutta Rogal, a Humboldt Fellow from the Ruhr University at Bochum, currently a Visiting Scholar at NYU in Mark Tuckerman's group, will deliver a seminar entitled, "Atomistic insight into the dynamics and mechanisms of phase transformations in materials." Hosted by Mark Tuckerman.
For more information about the speaker, click here.
Abstract: Understanding the dynamical behaviour of materials is one of the key ingredients to determine materials properties during processing and under service conditions. Obtaining atomistic insight into the fundamental processes and their dynamical evolution up to experimental time-scales remains a great challenge in materials modelling. A particular area of interest are phase transformations that play an essential role in a wide range of materials properties.
If the mechanism of the phase transformation is governed by so-called rare events then the timescale of interest will reach far beyond the capabilities of regular molecular dynamics simulations. In addition to the timescale problem the simulations provide a vast amount of data in a high-dimensional 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 simulations techniques for extended time-scale simulations in materials science. One example are the atomistic rearrangements during solid-solid phase transformations in bulk systems which involve massive structural changes including concerted multi-atom processes. The interface between two structurally different phases leads to a complex energy landscape that needs to be explored during the dynamical evolution of the phase boundary. Here, we employ an adaptive kinetic Monte Carlo (AKMC) approach to investigate such processes at the interface between a body-centred cubic and an A15 phase in molybdenum.