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MA: Fachverband Magnetismus

MA 13: Focus Session: Magnetism in Materials Science: Thermodynamics, Kinetics and Defects II (joint session MM/MA)

MA 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 Miháliková^1,2, Anton Slávik^1,2, Martin Friák^1,2, David Holec³, Nikola Koutná^1,2,4, Monika Všianská^1,5,6, and Mojmír Šob^5,1,6 — 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 1^st and 2^nd 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.