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Berlin 2018 – scientific programme

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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 13.3: Talk

Monday, March 12, 2018, 16:30–16:45, TC 010

Ab initio study of magnetic states in superalloy nanocomposite phase Fe2AlTi — •Anton Slávik1,2, Ivana Miháliková1,2, Martin Friák1,2, David Holec3, Monika Všianská1,4,5, and Mojmír Šob4,1,51Institute 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, Montanuniversitaet Leoben, Leoben, Austria — 4Central European Institute of Technology, CEITEC MU, Masaryk University, Brno, Czech Republic — 5Department of Chemistry, Faculty of Science, Masaryk University, Brno, Czech Republic

The Fe2AlTi intermetallic compound is one of Heusler L21-structure materials possessing interesting magnetic properties. We study thermodynamic, electronic, structural and elastic properties of different magnetic states in Fe2AlTi by ab initio fixed-spin-moment calculations. A spin-polarized ferrimagnetic state with the magnetic moment of 0.925 µB per formula unit is found to be a stable energy minimum at T=0 K. Interestingly, a non-magnetic state has its total energy only by 10.6 meV/atom higher and, consequently, the lowest energy state is found very sensitive to different perturbations. We discuss this weak stability in the case of fairly high statistical probability of occurrence of the non-magnetic state, trigonal strains (to which Fe2AlTi has a compression-tension asymmetric response), off-stoichiometry and point defects as well as interfaces within Fe-Al-Ti superalloy nano-composites.

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