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MM: Fachverband Metall- und Materialphysik

MM 28: Poster Session II

MM 28.2: Poster

Dienstag, 17. März 2015, 18:30–20:30, Poster E

Fitting an Interatomic Potential for Accurate Description of the Iron-Chromium System — •Sebastian Eich, Daniel Beinke, and Guido Schmitz — Institute of Materials Science, University of Stuttgart, Heisenbergstraße 3, D-70569 Stuttgart, Germany

A new potential for the iron-chromium (Fe-Cr) system was developed using the formalism of the embedded-atom method (EAM) within the two-band model (TBM) extension. The key improvement of this potential in comparison to available ones from literature is the accurate description of the miscibility gap according to experimental data and a recent CALPHAD parametrization. Furthermore, the potential was fitted to obtain an enriched solubility of chromium atoms in an iron matrix at 0 K which is predicted by several ab-initio calculations. The potential was also benchmarked against phonon excess entropies at 300 K and 1600 K and shows good agreement with inelastic neutron scattering measurements.

The development was restricted to the metastable α/α' phase and for the fitting only the direct interaction between iron and chromium was taken into account while the potentials for pure elements were taken from literature (Ackland[1] (Fe) and Olsson[2] (Cr)).

[1] Ackland et al., J. Phys.: Condens. Matter 16, S2629 (2004)

[2] Olsson et al., Phys. Rev. B 72, 214119 (2005)