Berlin 2015 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
MM: Fachverband Metall- und Materialphysik
MM 35: Methods in Computational Materials Modelling IV: Steels
MM 35.6: Vortrag
Mittwoch, 18. März 2015, 13:00–13:15, H 0106
New metastable phases of the CrxSby system with different x:y ratios: theory and experiment — •Svitlana Polesya1, Gerhard Kuhn1, Sergiy Mankovsky1, Matthias Regus2, Wolfgang Bensch2, and Hubert Ebert1 — 1Dept. Chemie/Physikalische Chemie, Universität München, Butenandtstr. 5-13, D-81377 München, Deutschland — 2Institut für Anorganische Chemie, Christian-Albrechts-Universität zu Kiel, Max-Eyth-Str. 2,
D-24118 Kiel, Deutschland
The present investigation aims to find new metastable phases of the Cr-Sb system as well as of some other compounds based on it. Corresponding experimental investigations are supported by theoretical first principle calculations which allow to predict the physical properties of new compounds and alloys and to explain the behaviour of new phases synthesized experimentally. In particular we focus on the CrxSby compounds with the ratios x:y = 2:1, 1:2, and 1:3. In the case of the non-stoichiometric Cr1+xSb compound a new Cr-rich phase has been obtained which crystallizes in the Ni2In-like structure. The structure parameters for this system obtained via ab-initio total energy calculations are in good agreement with the experimental values. The calculations demonstrate the preferential layer-like occupation by Cr of the interstitial sites in the compound and clearly show its metallic behaviour. In the case of the CrxSby system with the ratios x:y = 1:2 and x:y = 1:3, the calculations have been performed for different possible structures, demonstrating their physical properties expected to be observed experimentally.