ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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Sampling of the magnetic structure in bcc and fcc iron using bond-order potentials

Date: 20.03.2017
Place: DPG Spring Meeting, Dresden, Germany

Martin Staadt
Jutta Rogal
Tilmann Hickel
Thomas Hammerschmidt
Jörg Neugebauer
Ralf Drautz

The phase transition between bcc and fcc iron is well known for its importance in manufacturing and processing of steels. We use a Metropolis Monte Carlo sampling algorithm with a non-collinear magnetic bond-order potential to sample the magnetic structure of bcc and fcc iron at various temperatures. Our approach includes simultaneous sampling of atomic and magnetic degrees of freedom and therefore implicitly accounts for magnon-phonon coupling. We show that we achieve a sensible description of the magnetic phase transformation and discuss the structural first order bcc-fcc phase transition. We will also present inital work on the prediction of temperature dependent local magnetic properties at grain boundaries and bcc-fcc interfaces.

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