[SY-N1] Symposium N-1

[SY-N1] Atomistic processes at interfaces on extended timescales

Invited

^○Jutta Rogal¹ (1. Ruhr University 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 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 example of our analysis of the atomistic processes at a complex phase boundary during a solid-solid phase transformation. The migration of the phase boundary proceeds via concerted multi-atom processes on a complex energy landscape. Here, we employ an adaptive kinetic Monte Carlo (AKMC) approach together with driven adiabatic free energy dynamics (d-AFED) to investigate such processes at the interface between the body-centered cubic and A15 phase in molybdenum.