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Just another WordPress site - Ruhr-Universität Bochum

conference

Sampling free energies of different phases in Fe including atomic and magnetic degrees of freedom

Martin Staadt, Ruhr-Universität Bochum, Bochum, Germany

Jutta Rogal, Ruhr-Universität Bochum, Bochum, Germany

Tilmann Hickel, Max-Planck-Institut für Eisenforschung, Düsseldorf, Germany

Thomas Hammerschmidt, Ruhr-Universität Bochum, Bochum, Germany

Jörg Neugebauer, Max-Planck-Institut für Eisenforschung, Düsseldorf, Germany

Ralf Drautz, Ruhr-Universität Bochum, Bochum, Germany

Time & Place
  • Date: 07.03.2016
  • Time:
  • Place: DPG Spring Meeting, Regensburg, Germany

Abstract

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.

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