Regensburg 2016 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 8: Topical session: Integrated computational materials engineering for design of new materials II
MM 8.4: Vortrag
Montag, 7. März 2016, 12:45–13:00, H38
Sampling free energies of different phases in Fe including atomic and magnetic degrees of freedom — •Martin Staadt1, Jutta Rogal1, Tilmann Hickel2, 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 ferrite and austenite in iron is omnipresent during manufacturing and processing of steels. Due to the combination of a structural and a magnetic transition from paramagnetic FCC to ferromagnetic BCC iron, these phase transitions are particularly challenging to investigate on the atomistic level. Previous studies were limited to embedded atom potentials that did not explicitly account for magnetism or density functional theory that proved to be too computationally expensive for a direct simulation. We overcome these limitations by using bond-order potentials that enable us to treat larger system sizes but still properly treat magnetism. Using the BOPfox code, we calculate free energies of the bulk phases and the phase boundaries with thermodynamic integration including all important contributions.