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Abstract

Using an adaptive kinetic Monte Carlo (akMC) approach, we study the transformation of the ?-phase in FeCr to the bcc structure. During the transformation we observe disordered interface regions with a thickness of several atomic layers. Transformation paths from one crystal phase to another become obfuscated by seemingly random movements and rearrangements at the interface. This creates a challenge in studying the atomistic processes that drive the transformation. Based on our akMC trajectories we analyse the topology of the potential energy surface and the influence of excessive loops on the transformation paths. Using coordination polyhedra and topological fingerprints we look for correlations in processes in the interface region of FeCr bcc-? interfaces and along the transformation paths trying to identify characteristic processes of the phase transition.