Regensburg 2019 – wissenschaftliches Programm
MA 11.7: Vortrag
Montag, 1. April 2019, 18:30–18:45, H38
Computational Design of Heusler Alloys for Energy Applications — •Nuno M. Fortunato, Qiang Gao, Ingo Opahle, Oliver Guttfleisch, and Hongbin Zhang — Institute of Materials, TU Darmstadt, Darmstadt, Germany
Heusler alloys are multi-functional materials with a wide range of potential applications, among them permanent magnets and magnetic refrigeration, which are relevant for energy efficient industrial and commercial processes.
A great deal of experimental effort has been put into exploiting the Heusler family’s large number of possible compositions and substitutional disorder. To accelerate this search we perform a high-throughput Density Functional Theory screening of material properties of stochiometric all-d-metal based Heuslers and MM’X (M=metal, X= main group) hexagonal/orthorhombic compounds , looking at the stability of the martensite and austenite phases.
Further, permanent magnet relevant properties like tetragonality, magnetic anisotropy energy, saturation magnetization and Curie temperature are calculated. We found 192 stable all-d-metal Heusler alloys where the martensite is the lower energy phase, of which 44 are also stable in the austenite. To elucidate the feasibility of these compounds as magnetocaloric materials we look at the Bain path, magneto-volume coupling , mechanical stability and interplay of magnetic and structural transition temperatures estimates.
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