Electronic Structure and Ordering Degree in Fe_3Al Alloy Doped with Transition Metals. Ab Initio Study

• Authors: A. Go , L. Dobrzyński
• Languages of publication: EN

Abstracts

EN

Fe_3Al alloy crystallizes in DO_3-type structure. In the perfectly ordered alloy there are two nonequivalent sublattices (A,C) and B, which are occupied by Fe atoms, whereas all D sites are taken by metalloid. Such perfect ordering is, however, difficult to achieve experimentally, and some disorder between B-D as well as (A,C)-D sublattices typically appears in real samples. This disorder modifies strongly electronic structure and magnetic properties. The aim of this contribution is to investigate total energy dependence of atomic exchange of sites between B-D and (A,C)-D positions in Fe_3Al as well as in alloys doped with transition metals using ab-initio technique. Furthermore, dependence of electronic and magnetic properties of Fe_3Al-based alloys on the crystallographic ordering is thoroughly investigated.

Keywords

EN

71.20.Be; 75.50.Bb

Discipline

• 71.20.Be: Transition metals and alloys
• 75.50.Bb: Fe and its alloys

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2012
• Volume: 121
• Issue: 5-6
• Pages: 1124-1127

Dates

published

2012-05

Contributors

author

A. Go

• Faculty of Physics, University of Białystok, Lipowa 41, 15-424 Białystok, Poland

author

L. Dobrzyński

• Faculty of Physics, University of Białystok, Lipowa 41, 15-424 Białystok, Poland
• National Centre for Nuclear Research, Andrzeja Sołtana 7, 05-400 Otwock, Poland
• Faculty of Mathematics and Natural Sciences, College of Sciences, Cardinal Stefan Wyszyński University, Wóycickiego 1/3, 01-938 Warszawa, Poland

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Identifiers

DOI

10.12693/APhysPolA.121.1124