Regensburg 2013 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 15: Poster Session
MM 15.27: Poster
Montag, 11. März 2013, 18:00–20:00, Poster E
Stacking fault energy of a binary FexMn1−x mixed crystal calculated by combing cluster expansion and DFT — •Sebastian Schwalbe, Torsten Weißbach, and Jens Kortus — Institute of Theoretical Physics, TU Bergakademie Freiberg, D-09596 Freiberg
Physical properties like mechanical stability and ductility of highly alloyed steels play an important role in material science. The stacking fault energy (SFE) [1] is a powerful instrument for the characterization of such systems. Both cluster expansion (CE)[2] and the calculation of the SFE can be expressed with the Ising-model formalism. The CE relies on the division of the lattice into different geometrical clusters, and calculating their total energy (e.g. using LAPW[3]). This enables the calculation of total energies for mixed crystal models. The aim of this work is to exploit the combination of DFT and CE for the special case of SFE computation.
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