A1 Refereed original research article in a scientific journal

Ab initio determination of the elastic properties of ferromagnetic body-centered cubic Fe-Mn-Al alloys




AuthorsHualei Zhang, Song Lu, Minna Zhou, Marko P. J. Punkkinen, Börje Johansson, Levente Vitos

PublisherA I P Publishing LLC

Publication year2015

JournalJournal of Applied Physics

Journal name in sourceJOURNAL OF APPLIED PHYSICS

Journal acronymJ APPL PHYS

Volume118

Issue10

Number of pages9

ISSN0021-8979

eISSN1089-7550

DOIhttps://doi.org/10.1063/1.4930162


Abstract

The elastic properties of ferromagnetic Fe1-x-yMnyAlx (0 <= x <= 0.5, y = 0, 0.1, and 0.2) random solid solutions in the body-centered cubic (bcc) crystallographic phase have been investigated using the ab initio exact muffin-tin orbitals method in combination with the coherent-potential approximation. Comparison with the experimental data demonstrates that the employed theoretical approach accurately captures the observed composition dependence of the lattice parameter. The predicted elastic parameters follow complex composition dependence. The C-11, C-12, and C' = (C-11 - C-12)/2 single-crystal elastic constants, the bulk (B), shear (G), and Young's (E) moduli, and the Cauchy pressure (C-12 - C-44) mainly decrease with increasing Al content, whereas the Zener anisotropy ratio (C-44/C') strongly increases with x. C-44 exhibits a non-linear x dependence. The Poisson (v) and Pugh (B/G) ratios first decrease with x but show non-monotonous behavior in high-Al alloys. In terms of the Pugh criterion, these trends suggest an increased brittleness in Al-containing alloys. Manganese has a complex non-monotonous effect on B/G in low-Al alloys (below similar to 15 at. % Al) but enhances the brittleness of the bcc solid solution in large-Al regime. The peculiar Mn alloying effect is explained in terms of magneto-volume mechanisms. (C) 2015 AIP Publishing LLC.



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