Dresden 2017 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 5: Computational Materials Modelling: Materials at finite temperatures

MM 5.2: Talk

Monday, March 20, 2017, 10:30–10:45, IFW B

Sampling of the magnetic structure in bcc and fcc iron using bond-order potentials — •Martin Staadt¹, Jutta Rogal¹, Tilmann Hickel², Thomas Hammerschmidt¹, Jörg Neugebauer², and Ralf Drautz¹ — ¹Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-Universität Bochum, Germany — ²Max-Planck-Institut für Eisenforschung, Düsseldorf, Germany

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.