ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Atomistic modeling of solid-state phase transformations in iron

Date: 14.03.2018
Time: 4:00 p.m.
Place: IC 03/606

Herbert Urbassek, Fachbereich Physik, Technische Universität Kaiserslautern, Kaiserslautern, Germany

The phase diagram of iron features the notorious and technologically relevant transformation between the low-temperature α-phase (bcc) and the high-temperature γ-phase (fcc). We present an overview of interatomic interaction potentials which are able to describe this transformation. Techniques for calculating the thermodynamics (freeenergy differences) and kinetics (temporal evolution) of the transition are presented.

Atomistic simulation provides insights into the pathways of the transformation as the atomic re-ordering is easily followed. Also the orientation relationships along phase boundaries are easily determined.

Defects – such as free surfaces, grain or phase boundaries – influence the transformation, as does any stress or strain exerted on the specimen. These influences can be analyzed using atomistic simulation.

Supporting information:

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