Berlin 2018 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 13: Topical session (Symposium EPS and MM, joint session with MA): Magnetism in Materials Science: Thermodynamics, Kinetics and Defects (joint session MM/MA)
MM 13.2: Vortrag
Montag, 12. März 2018, 16:15–16:30, TC 010
First-principles study of interface energies in Fe-Al superalloy nanocomposites — •Ivana Miháliková1,2, Anton Slávik1,2, Martin Friák1,2, David Holec3, Nikola Koutná1,2,4, Monika Všianská1,5,6, and Mojmír Šob5,1,6 — 1Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Brno, Czech Republic — 2Department of Condensed Matter Physics, Faculty of Science, Masaryk University, Brno, Czech Republic — 3Department of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, Leoben, Austria — 4Institute of Materials Science and Technology, TU Wien, Vienna, Austria — 5Central European Institute of Technology, CEITEC MU, Masaryk University, Brno, Czech Republic — 6Department of Chemistry, Faculty of Science, Masaryk University, Brno, Czech Republic
Fe-Al nanocomposites with a superalloy-type of microstructure possess a great potential as an alternative to the currently used steel grades in high temperature applications. We employ ab initio calculations to analyze relations between ordering tendencies of Al atoms in the disordered Fe-18.75at.%Al phase on one hand and thermodynamic, structural and magnetic properties of Fe-Al-based nanocomposites on the other. The Fe-18.75at.%A supercells without 1st and 2nd nearest neighbor Al-Al pairs have a lower energy than those mimicking an ideal disorder (a special quasi-random structure, SQS). The same thermodynamic preference is found also in the case of coherent interfaces with {001}, {011} and {111} crystallographic orientations between Fe3Al compound and Fe-Al phases with different atomic distributions.