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MM: Fachverband Metall- und Materialphysik
MM 39: Computational Materials Modelling V
MM 39.3: Talk
Thursday, March 17, 2011, 16:45–17:00, IFW A
Interplay between magnetism and defects in Fe, Cr and their alloys from first principles — •Chu-Chun Fu1, Romain Soulairol1, and Cyrille Barreteau2 — 1CEA,DEN, Service de Recherche de Metallurgie Physique, 91191 Gif sur Yvette, France — 2CEA-Saclay, DSM/IRAMIS/SPCSI, 91191 Gif sur Yvette, France
Iron-based alloys, which show complex structural-magnetic phase diagrams, play a major role in metallurgical and nuclear technology. In this work, we investigate, by means of Density Functionnal Theory (DFT), the influence of magnetism on structural and energetical properties of such alloys.
Fist, we give a detailed description of various non-conventional magnetic phases such as spin spiral and spin density waves in bulk Fe and Cr, in particular, we predict the polarization of spin density waves in the ground state of Cr in good agreement with experimental evidence [1].
Then, we report on the properties of defects (vacancies, substitutional impurities and interfaces) in Cr and FeCr alloys with various magnetic configurations. Our results show a significant interplay between magnetism and defects, e.g. stabilization of non-collinear magnetic configurations near both FeCr (110) interface and small Cr clusters in Fe. The dissolution energy of *3d* elements in bcc Fe is also detailed, pointing out the influence of both d-band filling and magnetism, the latter being crucial in the case of Cr in Fe.
[1] R. Soulairol et al., J. Phys. Condens. Matter, 22, 295502 (2010)