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MM: Fachverband Metall- und Materialphysik

MM 39: Structural Materials (Steels, light-weight materials, high-temperature materials)

MM 39.4: Vortrag

Donnerstag, 4. April 2019, 15:45–16:00, H45

Quantum-mechanical study of thermodynamic and magnetic properties of disordered Fe-Al phases with vacancies — •Ivana Miháliková^1,2, Martin Friák^1,2, David Holec³, Nikola Koutná^1,2,4, 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

Iron aluminides have a great potential to substitute stainless steels in high temperature applications because of excellent chemical resistance to corrosion, reasonable strength and low material cost. We perform quantum-mechanical calculations to examine the thermodynamic and magnetic properties of disordered α-phase Fe-18.75 at.%Al with vacancies, using density functional (DFT). In order to reveal the relations between magnetic and structural properties of the α-phase on one hand and the distribution of atoms on the other, three different models of special quasi-random structure (SQS) were used. The properties of phases and, in particular, local magnetic moments of the Fe atoms are found to sensitively depend on the number of Al atoms in the 1^st and 2^nd nearest neighbor shell of Fe atoms.