ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Atomistic simulation of transformations at disordered FeCr bcc-σ interfaces

Date: 31.03.2014
Place: DPG Spring Meeting 2014, Dresden, Germany

Thomas Schablitzki
Jutta Rogal
Ralf Drautz

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.

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