Berlin 2015 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 35: Methods in Computational Materials Modelling IV: Steels

MM 35.2: Talk

Wednesday, March 18, 2015, 12:00–12:15, H 0106

Characterisation of transformations at disordered FeCr bcc-σ interfaces — •Thomas Schablitzki, Jutta Rogal, and Ralf Drautz — ICAMS, Ruhr-Universität Bochum, Bochum, Deutschland

Using an adaptive kinetic Monte Carlo (akMC) approach, we study the transformation of the σ-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-σ interfaces and along the transformation paths trying to identify characteristic processes of the phase transition.