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MM: Fachverband Metall- und Materialphysik
MM 39: Computational Materials Modelling - Alloys I
MM 39.5: Vortrag
Mittwoch, 18. März 2020, 16:45–17:00, BAR 205
Magnetic ordering in Mo-based HEA — •Jakub Šebesta1,2, Karel Carva2, and Dominik Legut1 — 1Nanotechnology Centre & IT4Innovation, VŠB-TU Ostrava, 17.listopadu 2172/15 708 00 Ostrava-Poruba, Czech Republic — 2Charles University, Faculty of Mathematics and Physics, Department of Condensed Matter Physics, Ke Karlovu 5 121 16 Praha 2, Czech Republic
The multiprincipal element alloys stand for promising materials with the wide range of possible application e.g. in the mechanical engineering. Ones of the most known representatives are the high entropy alloys (HEA). They benefit from composing of several components, originally five (but also less), which leads to the high temperature stabilization, higher creep and oxidation resistance, improved ductility and mechanical strengths. In composition of many of them a 3d magnetic element like Cr, Mn, Fe, Co, and Ni appears. Naturally the question arises, what is the influence of such element on magnetic ordering, on the alloy stability, magnetic order and how it alter all above mentioned properties. Therefore, in this study we discuss the enhancement of the magnetic order given by a Mo substitution in the well known Cantor alloy based on ab-initio calculations employing the TB-LMTO-ASA method. This allows us to treat a disorder efficiently within the framework of the CPA. The influence of the crystal structure and the position of the Mo-substitution on the stability and the magnetic behavior is shown. The evaluation of the strength of the magnetic exchange interactions lead to the determination of TC.