Site preference occupation of Ti, Ni, and Cr in Fe3Al compound

Simon Dorfman; David Fuks; Luiz A.C. Malbouisson; Kleber C. Mundim; Donald E. Ellis

doi:10.1002/qua.10358

Site preference occupation of Ti, Ni, and Cr in Fe₃Al compound

Simon Dorfman, David Fuks, Luiz A.C. Malbouisson, Kleber C. Mundim, Donald E. Ellis

Department of Materials Engineering

Research output: Contribution to journal › Conference article › peer-review

7 Scopus citations

Abstract

Nonempirical study of the site preference occupation for Ni, Ti, and Cr substituting for Fe in Fe_0.75-xMe_xAl_0.25 has been carried out for a number of Me dopant concentrations in the framework of the coherent potential approximation. Obtained values of total energies confirmed experimental observations that Ni atoms occupy the sublattice Fe(1) (see Fig. 1), Ti atoms occupy the sublattice Fe(2), and Cr atoms do not show any preference in substitution of Fe in Fe_0.75-xMe_xAl_0.25. We demonstrated also that Ni addition to Fe_0.75-xMe_xAl_0.25 does not change the type of bonding in Fe_0.75-xNi_xAl_0.25, while Cr and Ti additions lead to sufficient hybridization of d-electrons.

Original language	English
Pages (from-to)	1478-1490
Number of pages	13
Journal	International Journal of Quantum Chemistry
Volume	90
Issue number	4-5
DOIs	https://doi.org/10.1002/qua.10358
State	Published - 15 Nov 2002
Event	Proceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology and Pharmacology - St. Augustine, FL, United States Duration: 23 Feb 2002 → 1 Mar 2002

Keywords

Alloying elements
Fe substitution
Ni, Ti, and Cr
Site preference occupation

ASJC Scopus subject areas

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

Access to Document

10.1002/qua.10358

Cite this

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title = "Site preference occupation of Ti, Ni, and Cr in Fe3Al compound",

abstract = "Nonempirical study of the site preference occupation for Ni, Ti, and Cr substituting for Fe in Fe0.75-xMexAl0.25 has been carried out for a number of Me dopant concentrations in the framework of the coherent potential approximation. Obtained values of total energies confirmed experimental observations that Ni atoms occupy the sublattice Fe(1) (see Fig. 1), Ti atoms occupy the sublattice Fe(2), and Cr atoms do not show any preference in substitution of Fe in Fe0.75-xMexAl0.25. We demonstrated also that Ni addition to Fe0.75-xMexAl0.25 does not change the type of bonding in Fe0.75-xNixAl0.25, while Cr and Ti additions lead to sufficient hybridization of d-electrons.",

keywords = "Alloying elements, Fe substitution, Ni, Ti, and Cr, Site preference occupation",

author = "Simon Dorfman and David Fuks and Malbouisson, {Luiz A.C.} and Mundim, {Kleber C.} and Ellis, {Donald E.}",

year = "2002",

month = nov,

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doi = "10.1002/qua.10358",

language = "English",

volume = "90",

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journal = "International Journal of Quantum Chemistry",

issn = "0020-7608",

publisher = "John Wiley & Sons Inc.",

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note = "Proceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology and Pharmacology ; Conference date: 23-02-2002 Through 01-03-2002",

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TY - JOUR

T1 - Site preference occupation of Ti, Ni, and Cr in Fe3Al compound

AU - Dorfman, Simon

AU - Fuks, David

AU - Malbouisson, Luiz A.C.

AU - Mundim, Kleber C.

AU - Ellis, Donald E.

PY - 2002/11/15

Y1 - 2002/11/15

N2 - Nonempirical study of the site preference occupation for Ni, Ti, and Cr substituting for Fe in Fe0.75-xMexAl0.25 has been carried out for a number of Me dopant concentrations in the framework of the coherent potential approximation. Obtained values of total energies confirmed experimental observations that Ni atoms occupy the sublattice Fe(1) (see Fig. 1), Ti atoms occupy the sublattice Fe(2), and Cr atoms do not show any preference in substitution of Fe in Fe0.75-xMexAl0.25. We demonstrated also that Ni addition to Fe0.75-xMexAl0.25 does not change the type of bonding in Fe0.75-xNixAl0.25, while Cr and Ti additions lead to sufficient hybridization of d-electrons.

AB - Nonempirical study of the site preference occupation for Ni, Ti, and Cr substituting for Fe in Fe0.75-xMexAl0.25 has been carried out for a number of Me dopant concentrations in the framework of the coherent potential approximation. Obtained values of total energies confirmed experimental observations that Ni atoms occupy the sublattice Fe(1) (see Fig. 1), Ti atoms occupy the sublattice Fe(2), and Cr atoms do not show any preference in substitution of Fe in Fe0.75-xMexAl0.25. We demonstrated also that Ni addition to Fe0.75-xMexAl0.25 does not change the type of bonding in Fe0.75-xNixAl0.25, while Cr and Ti additions lead to sufficient hybridization of d-electrons.

KW - Alloying elements

KW - Fe substitution

KW - Ni, Ti, and Cr

KW - Site preference occupation

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DO - 10.1002/qua.10358

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JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 4-5

T2 - Proceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology and Pharmacology

Y2 - 23 February 2002 through 1 March 2002

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