ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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Quest for correlation in transformations at disordered interfaces

Date: 12.12.2013
Place: Chemical Compound Space Reunion Conference II, Lake Arrowhead, USA

Thomas Schablitzki
Jutta Rogal
Ralf Drautz

Studying phase transitions at interfaces between strongly differing crystal phases in metallic materials may lead to disordered interface regions. Those disordered interface regions can have a thickness of several atomic layers that are not completely amorphous, but vary structurally from the surrounding crystal phases. 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 and along transformation paths trying to find the processes responsible for the phase transition.

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