Regensburg 2022 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 23: Computational Materials Modelling: Magnetic & Electrical Properties

MM 23.5: Vortrag

Mittwoch, 7. September 2022, 16:45–17:00, H44

Ab-initio High-Throughput Screening for Magnetic MAX Phases — •Ali Muhammad Malik, Jochen Rohrer, and Karsten Albe — Materials Modelling, Technical University of Darmstadt, Germany

MAX phases are layered ternary transition metal carbides and nitrides that combine both metallic and ceramic properties such as high toughness and strength at elevated temperatures. So far about ~80 single-M containing MAX phases have been synthesised. But very few of these phases, have long-range magnetic order and are mostly based on Cr and/or Mn. It is expected that magnetically ordered MAX phases will be promising in spintronics and magnetocaloric applications. In this work, we systematically search for stable MAX phases with a focus on magnetic properties, by screening about 1200 potential compositions. The thermodynamic stability is based on relative formation enthalpy compared to known competing phases that are present in M-A-X ternary phase diagram obtained from online databases e.g. Materials Project. Based on the evaluation of relative formation enthalpy, we have predicted around ~170 new MAX phases that are potentially synthesisable. However, out of these predicted phases, only 2 in total, based on Cr or Mn, were found to have long-range magnetic order. Finally, it is concluded that the incorporation of a late-transition metal into the MAX structure by alloying or unconventional post-synthesis routes, is the way forward for achieving magnetic long-range order.