Site preference occupation of Co and Mn in Fe3Al-based alloys

David Fuks; Simon Dorfman; Vlad Liubich; Larisa Kutsenko

Site preference occupation of Co and Mn in Fe₃Al-based alloys

David Fuks, Simon Dorfman, Vlad Liubich, Larisa Kutsenko

Department of Materials Engineering

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

Abstract

Nonempirical study of the site preference occupation for Co and Mn substituting for Fe in Fe₃Al has been carried out for a number of Co and Mn concentrations in the framework of the coherent potential approximation. Obtained values of total energies show in a full agreement with experiments that Mn atoms in the equilibrium configuration occupy the same iron sublattice from 0.5% up to 5% of Mn in the Fe₃Al-based alloy. Calculations of alloys with the Co-doped iron sublattices of the D0₃ phase show completely different character of bonding between different concentrations of Co alloying. These feature leads to the different tendencies in occupation of Fe sublattices.

Original language	English
Pages (from-to)	1697-1702
Number of pages	6
Journal	Materials Science Forum
Volume	426-432
Issue number	2
State	Published - 1 Jan 2003
Event	Thermec 2003 Processing and Manufacturing of Advanced Materials - Madrid, Spain Duration: 7 Jul 2003 → 11 Jul 2003

Keywords

Alloying
CFA
Co
FeAl
Intermetallics
LMTO
Mn
Nonempirical calculations

ASJC Scopus subject areas

General Materials Science
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

Cite this

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title = "Site preference occupation of Co and Mn in Fe3Al-based alloys",

abstract = "Nonempirical study of the site preference occupation for Co and Mn substituting for Fe in Fe3Al has been carried out for a number of Co and Mn concentrations in the framework of the coherent potential approximation. Obtained values of total energies show in a full agreement with experiments that Mn atoms in the equilibrium configuration occupy the same iron sublattice from 0.5% up to 5% of Mn in the Fe3Al-based alloy. Calculations of alloys with the Co-doped iron sublattices of the D03 phase show completely different character of bonding between different concentrations of Co alloying. These feature leads to the different tendencies in occupation of Fe sublattices.",

keywords = "Alloying, CFA, Co, FeAl, Intermetallics, LMTO, Mn, Nonempirical calculations",

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TY - JOUR

T1 - Site preference occupation of Co and Mn in Fe3Al-based alloys

AU - Fuks, David

AU - Dorfman, Simon

AU - Liubich, Vlad

AU - Kutsenko, Larisa

PY - 2003/1/1

Y1 - 2003/1/1

N2 - Nonempirical study of the site preference occupation for Co and Mn substituting for Fe in Fe3Al has been carried out for a number of Co and Mn concentrations in the framework of the coherent potential approximation. Obtained values of total energies show in a full agreement with experiments that Mn atoms in the equilibrium configuration occupy the same iron sublattice from 0.5% up to 5% of Mn in the Fe3Al-based alloy. Calculations of alloys with the Co-doped iron sublattices of the D03 phase show completely different character of bonding between different concentrations of Co alloying. These feature leads to the different tendencies in occupation of Fe sublattices.

AB - Nonempirical study of the site preference occupation for Co and Mn substituting for Fe in Fe3Al has been carried out for a number of Co and Mn concentrations in the framework of the coherent potential approximation. Obtained values of total energies show in a full agreement with experiments that Mn atoms in the equilibrium configuration occupy the same iron sublattice from 0.5% up to 5% of Mn in the Fe3Al-based alloy. Calculations of alloys with the Co-doped iron sublattices of the D03 phase show completely different character of bonding between different concentrations of Co alloying. These feature leads to the different tendencies in occupation of Fe sublattices.

KW - Alloying

KW - CFA

KW - Co

KW - FeAl

KW - Intermetallics

KW - LMTO

KW - Mn

KW - Nonempirical calculations

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M3 - Conference article

AN - SCOPUS:0038677667

SN - 0255-5476

VL - 426-432

SP - 1697

EP - 1702

JO - Materials Science Forum

JF - Materials Science Forum

IS - 2

T2 - Thermec 2003 Processing and Manufacturing of Advanced Materials

Y2 - 7 July 2003 through 11 July 2003

ER -

Site preference occupation of Co and Mn in Fe₃Al-based alloys

Abstract

Keywords

ASJC Scopus subject areas

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