Bonding of Cr and V in FeAl B2 phase

D. Fuks; A. Strutz; A. Kiv

doi:10.1002/qua.20439

Bonding of Cr and V in FeAl B2 phase

D. Fuks, A. Strutz, A. Kiv

Department of Materials Engineering

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Abstract

Ab initio calculations of the properties of the FeAl B2 phase alloyed by Cr or V are performed on the basis of the full potential augmented plane-wave (APW) + local orbitals (lo) method. The site preference occupation for Cr and V atoms in this compound is investigated. We studied the changes in the site preference for Cr and V substituting for Fe or Al when the vacancy on the Fe site is formed. Existence of the vacancy significantly changes the site occupation preference for Cr that transits from the Al site to the Fe site. The site occupation preference for these alloying elements in the compound is explained in terms of the electronegativity of surrounding atoms and the effective charges of transition metals.

Original language	English
Pages (from-to)	606-611
Number of pages	6
Journal	International Journal of Quantum Chemistry
Volume	102
Issue number	5 SPEC. ISS.
DOIs	https://doi.org/10.1002/qua.20439
State	Published - 20 Apr 2005

Keywords

Iron aluminides
Transition metal additives
Vacancies

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1002/qua.20439

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abstract = "Ab initio calculations of the properties of the FeAl B2 phase alloyed by Cr or V are performed on the basis of the full potential augmented plane-wave (APW) + local orbitals (lo) method. The site preference occupation for Cr and V atoms in this compound is investigated. We studied the changes in the site preference for Cr and V substituting for Fe or Al when the vacancy on the Fe site is formed. Existence of the vacancy significantly changes the site occupation preference for Cr that transits from the Al site to the Fe site. The site occupation preference for these alloying elements in the compound is explained in terms of the electronegativity of surrounding atoms and the effective charges of transition metals.",

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AU - Fuks, D.

AU - Strutz, A.

AU - Kiv, A.

PY - 2005/4/20

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N2 - Ab initio calculations of the properties of the FeAl B2 phase alloyed by Cr or V are performed on the basis of the full potential augmented plane-wave (APW) + local orbitals (lo) method. The site preference occupation for Cr and V atoms in this compound is investigated. We studied the changes in the site preference for Cr and V substituting for Fe or Al when the vacancy on the Fe site is formed. Existence of the vacancy significantly changes the site occupation preference for Cr that transits from the Al site to the Fe site. The site occupation preference for these alloying elements in the compound is explained in terms of the electronegativity of surrounding atoms and the effective charges of transition metals.

AB - Ab initio calculations of the properties of the FeAl B2 phase alloyed by Cr or V are performed on the basis of the full potential augmented plane-wave (APW) + local orbitals (lo) method. The site preference occupation for Cr and V atoms in this compound is investigated. We studied the changes in the site preference for Cr and V substituting for Fe or Al when the vacancy on the Fe site is formed. Existence of the vacancy significantly changes the site occupation preference for Cr that transits from the Al site to the Fe site. The site occupation preference for these alloying elements in the compound is explained in terms of the electronegativity of surrounding atoms and the effective charges of transition metals.

KW - Iron aluminides

KW - Transition metal additives

KW - Vacancies

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AN - SCOPUS:17644377612

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SP - 606

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JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 5 SPEC. ISS.

ER -

Bonding of Cr and V in FeAl B2 phase

Abstract

Keywords

ASJC Scopus subject areas

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