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FM: Fall Meeting

FM 65: Poster: Quantum & Information Science

FM 65.5: Poster

Mittwoch, 25. September 2019, 16:30–18:30, Tents

Theoretical study of structure-property relations in disordered magnetic Fe-Al phases with vacancies — •Ivana Miháliková^1,2, Martin Friák^1,2, Nikola Koutná^2,3, David Holec⁴, and Mojmír Šob^5,1,6 — ¹Institute of Physics of Materials, Czech Academy of Sciences, Brno, Czech Republic — ²Department of Condensed Matter Physics, Faculty of Science, Masaryk University, Brno, Czech Republic — ³Institute of Materials Science and Technology, TU Wien, Vienna, Austria — ⁴Department of Materials Science, Montanuniversität Leoben, Leoben, Austria — ⁵Department of Chemistry, Faculty of Science, Masaryk University, Brno, Czech Republic — ⁶Central European Institute of Technology, CEITEC MU, Masaryk University, Brno, Czech Republic

Vacancies are very common point defects in magnetic phases present in Fe-Al-based superalloys. In particular, when focusing on disordered Fe-rich solid solutions of aluminium in iron, there is enormous number of different local environments of vacancies. The chemical composition and locally distorted structure around each vacancy have a significant impact on its properties. We have performed quantum-mechanical calculations to examine these complex structure-property relations. A series of supercells was used and their thermodynamic, magnetic and structural properties were computed employing density-functional theory [1]. We present a statistical analysis of the obtained data and relations among them.

[1] I. Miháliková, M. Friák, N. Koutná, D. Holec and M. Šob, Materials 12 (2019) 1430; https://doi.org/10.3390/ma12091430.