Regensburg 2016 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 11: Topical session: Integrated computational materials engineering for design of new materials III
MM 11.5: Talk
Monday, March 7, 2016, 17:15–17:30, H39
"Treasure maps" for magnetic CoFeNiCr-based high-entropy-alloys from first-principles — •Fritz Körmann1, Duancheng Ma2, Dustin Belyea3, Matthew Lucas4, Casey Miller3, Blazej Grabowski2, and Marcel Sluiter1 — 1Materials Science and Engineering, TU Delft, Delft, Netherlands — 2Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany — 3Materials Science, Rochester Institute of Technology, Rochester, NY, United States — 4Air Force Research Lab, Wright-Patterson AFB, OH, United States
We present finite-temperature magnetic properties of FCC CoFeNiCr-based high entropy alloys (HEA). Particular emphasis is put on CoCrFeNiPd HEAs, which have TCs in the neighborhood of ambient [1]. TCs are computed employing density functional theory and a magnetic mean-field model [2]. Our theoretical results are in excellent agreement with experimental data revealing high predictive power of the employed theoretical method. The computational framework is used to explore the dominant mechanisms that determine TC. Finally we propose alternative alloying strategies for tuning TC towards room temperature. Our predicted "treasure maps" [2] narrow down the enormous configuration space for distinct magnetic properties of these multi-component alloys to a well-defined set of alloy compositions revealing a wide range of ferromagnetic properties and TCs near room temperature in hitherto unexplored alloys. [1] Belyea et al., Sci. Rep. 5, 15755 (2015); Lucas et al., J. Appl. Phys. 109, 07E307 (2011). [2] Körmann et al., Appl. Phys. Lett. 107, 142404 (2015).