Influence of alloying on the thermodynamic stability of FeAl B2 phase

D. Fuks; A. Strutz; A. Kiv

doi:10.1016/j.intermet.2005.11.020

Influence of alloying on the thermodynamic stability of FeAl B2 phase

D. Fuks
, A. Strutz
, A. Kiv

Department of Materials Engineering

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

15 Scopus citations

Abstract

Ab initio calculations are performed to study the site preference occupation for the transition metals additive in FeAl (B2) and their influence on the thermodynamic stability of this phase. It was found that alloying by Ni results in significant stabilization of the phase. Alloying by V slightly stabilizes and alloying by Cr slightly destabilizes the structure. Our calculations predict that V prefers to occupy Al position in defectless FeAl, Ni occupies Fe position, and Cr shows slight preference to occupy the position of Al. When the vacancy on the Fe site is formed in the vicinity of alloying transition metals, V and Ni atoms remain on the same sites as in perfect FeAl, while Cr changes to its preferable site.

Original language	English
Pages (from-to)	1245-1251
Number of pages	7
Journal	Intermetallics
Volume	14
Issue number	10-11
DOIs	https://doi.org/10.1016/j.intermet.2005.11.020
State	Published - 1 Oct 2006

Keywords

A. Iron aluminides, based on FeAl
A. Ternary alloy systems
D. Defects: point defects
E. Ab initio calculations

ASJC Scopus subject areas

General Chemistry
Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

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10.1016/j.intermet.2005.11.020

Cite this

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title = "Influence of alloying on the thermodynamic stability of FeAl B2 phase",

abstract = "Ab initio calculations are performed to study the site preference occupation for the transition metals additive in FeAl (B2) and their influence on the thermodynamic stability of this phase. It was found that alloying by Ni results in significant stabilization of the phase. Alloying by V slightly stabilizes and alloying by Cr slightly destabilizes the structure. Our calculations predict that V prefers to occupy Al position in defectless FeAl, Ni occupies Fe position, and Cr shows slight preference to occupy the position of Al. When the vacancy on the Fe site is formed in the vicinity of alloying transition metals, V and Ni atoms remain on the same sites as in perfect FeAl, while Cr changes to its preferable site.",

keywords = "A. Iron aluminides, based on FeAl, A. Ternary alloy systems, D. Defects: point defects, E. Ab initio calculations",

author = "D. Fuks and A. Strutz and A. Kiv",

note = "Funding Information: This work was supported by the German-Israeli Foundation for the promotion of science (GIF grant No. G 617-16.10/1999).",

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doi = "10.1016/j.intermet.2005.11.020",

language = "English",

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TY - JOUR

T1 - Influence of alloying on the thermodynamic stability of FeAl B2 phase

AU - Fuks, D.

AU - Strutz, A.

AU - Kiv, A.

N1 - Funding Information: This work was supported by the German-Israeli Foundation for the promotion of science (GIF grant No. G 617-16.10/1999).

PY - 2006/10/1

Y1 - 2006/10/1

N2 - Ab initio calculations are performed to study the site preference occupation for the transition metals additive in FeAl (B2) and their influence on the thermodynamic stability of this phase. It was found that alloying by Ni results in significant stabilization of the phase. Alloying by V slightly stabilizes and alloying by Cr slightly destabilizes the structure. Our calculations predict that V prefers to occupy Al position in defectless FeAl, Ni occupies Fe position, and Cr shows slight preference to occupy the position of Al. When the vacancy on the Fe site is formed in the vicinity of alloying transition metals, V and Ni atoms remain on the same sites as in perfect FeAl, while Cr changes to its preferable site.

AB - Ab initio calculations are performed to study the site preference occupation for the transition metals additive in FeAl (B2) and their influence on the thermodynamic stability of this phase. It was found that alloying by Ni results in significant stabilization of the phase. Alloying by V slightly stabilizes and alloying by Cr slightly destabilizes the structure. Our calculations predict that V prefers to occupy Al position in defectless FeAl, Ni occupies Fe position, and Cr shows slight preference to occupy the position of Al. When the vacancy on the Fe site is formed in the vicinity of alloying transition metals, V and Ni atoms remain on the same sites as in perfect FeAl, while Cr changes to its preferable site.

KW - A. Iron aluminides, based on FeAl

KW - A. Ternary alloy systems

KW - D. Defects: point defects

KW - E. Ab initio calculations

UR - https://www.scopus.com/pages/publications/33746650171

U2 - 10.1016/j.intermet.2005.11.020

DO - 10.1016/j.intermet.2005.11.020

M3 - Article

AN - SCOPUS:33746650171

SN - 0966-9795

VL - 14

SP - 1245

EP - 1251

JO - Intermetallics

JF - Intermetallics

IS - 10-11

ER -

Influence of alloying on the thermodynamic stability of FeAl B2 phase

Abstract

Keywords

ASJC Scopus subject areas

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