Dresden 2014 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 15: Computational Materials Modelling III - Bulk thermodynamics/ Phase Transitions I

MM 15.6: Talk

Monday, March 31, 2014, 17:15–17:30, IFW D

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

We study the transformation of the σ phase in FeCr to the bcc structure. We observe disordered interface region that have a thickness of several atomic layers. Transformation paths from one crystal phase to another get obfuscated by seemingly random movements and rearrangements in the interface and create a challenge to study the transformation processes, as well as increase the computational effort of the simulation. Using coordination polyhedra and topological fingerprints we look for correlations in processes in the interface region of FeCr bcc-σ interfaces and along transformation paths trying to identify the characteristic processes responsible for the phase transition.