Architecture and Electronic Structure of K-Phase in Fe-Al-C Alloys

Vladyslav A. Andryuschenko 1Dmytro I. Oliferuk Dmitriy A. Bogaychuk Tatyana A. Shapoval 

1. G.V. Kurdyumov Institute for Metal Physics National Academy of Sciences (IMP), Vernadsky Blvd. 36, Kyiv UA03680, Ukraine

Abstract

The electronic structure calculations of antiperovskite compounds Fe4-yAlyCx with hypothetical crystal structures have been carried out using the full-potential linearized augmented plane wave method (FLAPW).

The analysis of an electronic structure has shown, that reduction of concentration of atoms of iron which are replaced with aluminium causes reduction of density of electronic states of a valent zone. Increases in concentration of carbon predetermines their significant asymmetry near the Fermi level, and also presence of significant p-d hybridization of electron shells of iron and carbon.

The magnetic moments on atoms of iron essentially decrease at presence in the nearest crystal environment of atoms Fe atoms of carbon. Values of the calculated magnetizations of modelling crystal structures Fe4-уAlуCх, correlate with the values established experimentally at 70 K for saturation magnetization in particles of K-phase which were extracting from alloys Fe-Al-C with a different chemical composition.

 

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Presentation: poster at E-MRS Fall Meeting 2005, Symposium B, by Vladyslav A. Andryuschenko
See On-line Journal of E-MRS Fall Meeting 2005

Submitted: 2005-05-26 17:26
Revised:   2009-06-07 00:44