Berlin 2018 – wissenschaftliches Programm

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MA: Fachverband Magnetismus

MA 22: Focus Session: Magnetism in Materials Science: Thermodynamics, Kinetics and Defects III (joint session MM/MA)

MA 22.2: Vortrag

Dienstag, 13. März 2018, 12:15–12:30, H 0106

Stability and magnetic properties of grain boundaries in the inverse Heusler phase Fe₂CoGa and in bcc Fe — •Daniel F. Urban¹, Wolfgang Körner¹, Georg Krugel¹, Anna Lehner¹, and Christian Elsässer^1,2 — ¹Fraunhofer IWM, Freiburg, Germany — ²University of Freiburg, FMF, Germany

Grain boundaries (GBs) in the cubic inverse Heusler phase Fe₂CoGa are investigated by means of first principles calculations based on density functional theory. The results are compared to those of corresponding GBs in bcc Fe. Besides the energetic stability, the analysis focuses on the magnetic properties of the GBs. The inverse Heusler phase offers a variety of interesting low energy GBs. It is found that such GBs do not lead to a breakdown of the local magnetic moments at the interface, as observed for some of the GBs in bcc Fe. Instead there is partially even a substantial enhancement near the GB. Nevertheless, the integrated increase in total magnetic moment is very similar for GBs in both materials. The analysis of the ferromagnetic coupling indicates that the coupling across such low energy interfaces is not reduced with respect to the single crystal of Fe₂CoGa, whereas in bcc Fe a weakening or even decoupling of two grains can occur.