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Study of Hyperfine Interaction Parameters and Magnetic State in Fe-Al-B Ternary Alloys by DFT Method
Russian version
Abdullin A. F. 1, Voronina E. V. 1
1Kazan Federal University, Kazan, Tatarstan, Russia
Email: ayazik@bk.ru, Elena.Voronina@kpfu.ru
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The results of quantum-mechanical calculations of hyperfine interaction parameters (hyperfine fields and isomer shifts at the 57Fe nucleus) in Fe-Al-B ternary alloys are presented. It is shown that substituting iron atoms with aluminum or boron atoms in the first coordination sphere of the Fe atom leads to a decrease in the hyperfine magnetic field by approximately 2.7 T per atom and an increase in the isomer shift by 0.02 mm/s per atom. The effect of substitutions in more distant coordination shells generally requires further analysis of the local atomic structure. The analysis of contributions to the 57Fe hyperfine magnetic field from core and valence electrons revealed a proportionality between the hyperfine magnetic field and the magnetic moment of the core d-electrons, with a coefficient of about 12.4 T/μB, without a pronounced correlation with the contribution from valence electrons. Energetically stable periodic structures with boron atoms in interstitial positions are considered on the example of the Fe11Al5 B and Fe12Al4 B systems. The obtained results have practical significance for the interpretation of Mossbauer spectra. Keywords: DFT calculations, Fe-Al-B ternary alloys, hyperfine interactions, local atomic structure.
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