Regensburg 2013 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 15: Poster Session

MM 15.28: Poster

Montag, 11. März 2013, 18:00–20:00, Poster E

Investigation of possible solid state reaction in the Fe-Al-O system based on density functional theory. — •Lilit Amirkhanyan, Torsten Weissbach, and Jens Kortus — Institute of Theoretical Physics, TU Bergakademie Freiberg, D-09596 Freiberg

Particles in a metallic melt can be filtered out using ceramic filters, which are often based on corundum. From experiments it is known that new phases (e.g. FeAl₂O₄) can be formed during the filtering process. We study several solid state reactions using density functional theory (DFT) calculations. By varying the volume and calculating the corresponding total energy we obtained the equation of states for α-Al₂O₃, metastable κ-Al₂O₃, Fe₂AlO₄, FeAl₂O₄, FeAlO₃, FeO.

This allows to discuss possible phase formation mechanisms based on energy differences obtained from DFT. In particular we will focus on the possibility to form hercynite FeAl₂O₄.