Importance of thermal disorder on the properties of alloys: Origin of paramagnetism and structural anomalies in bcc-based Fe1−xAlx

doi:10.1103/physrevb.71.064408

Title: Importance of thermal disorder on the properties of alloys: Origin of paramagnetism and structural anomalies in bcc-based ${Fe}_{1 - x} {Al}_{x}$

Abstract

Fe1−xAlx exhibits interesting magnetic and anomalous structural properties as a function of composition and sample processing conditions arising from thermal or off-stoichiometric chemical disorder, and, although well studied, these properties are not understood. In stoichiometric B2 FeAl, including the effects of partial longrange order, i.e., thermal antisites, we find the experimentally observed paramagnetic response with nonzero local moments, in contrast to past investigations that find either a ferromagnetic or nonmagnetic state, both inconsistent with experiment. Moreover, from this magnetochemical coupling, we are able to determine the origins of the observed lattice constant anomalies found in Fe1−xAlx for x.0.25–0.5 under various processing conditions.

Authors:: Smirnov, A. V.; Shelton, W. A.; Johnson, D. D.

Publication Date:: 2005-02-01

Research Org.:: Oak Ridge National Laboratory, Oak Ridge Leadership Computing Facility (OLCF), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1564617

Resource Type:: Journal Article

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Volume: 71; Journal Issue: 6; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: Materials Science; Physics

Citation Formats


                    Smirnov, A. V., Shelton, W. A., and Johnson, D. D. Importance of thermal disorder on the properties of alloys: Origin of paramagnetism and structural anomalies in bcc-based Fe1−xAlx.  United States: N. p., 2005. 
        Web.  doi:10.1103/physrevb.71.064408.

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                    Smirnov, A. V., Shelton, W. A., & Johnson, D. D. Importance of thermal disorder on the properties of alloys: Origin of paramagnetism and structural anomalies in bcc-based Fe1−xAlx.  United States.  doi:10.1103/physrevb.71.064408.

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                    Smirnov, A. V., Shelton, W. A., and Johnson, D. D. Tue .  
        "Importance of thermal disorder on the properties of alloys: Origin of paramagnetism and structural anomalies in bcc-based Fe1−xAlx".  United States.  doi:10.1103/physrevb.71.064408.

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@article{osti_1564617,

  title        = {Importance of thermal disorder on the properties of alloys: Origin of paramagnetism and structural anomalies in bcc-based Fe1−xAlx},

  author       = {Smirnov, A. V. and Shelton, W. A. and Johnson, D. D.},

  abstractNote = {Fe1−xAlx exhibits interesting magnetic and anomalous structural properties as a function of composition and sample processing conditions arising from thermal or off-stoichiometric chemical disorder, and, although well studied, these properties are not understood. In stoichiometric B2 FeAl, including the effects of partial longrange order, i.e., thermal antisites, we find the experimentally observed paramagnetic response with nonzero local moments, in contrast to past investigations that find either a ferromagnetic or nonmagnetic state, both inconsistent with experiment. Moreover, from this magnetochemical coupling, we are able to determine the origins of the observed lattice constant anomalies found in Fe1−xAlx for x.0.25–0.5 under various processing conditions.},

  doi          = {10.1103/physrevb.71.064408},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  issn         = {1098-0121},

  number       = 6,

  volume       = 71,

  place        = {United States},

  year         = {2005},

  month        = {2}

}

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DOI: 10.1103/physrevb.71.064408

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Works referenced in this record:

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Similar Records

Title: Importance of thermal disorder on the properties of alloys: Origin of paramagnetism and structural anomalies in bcc-based Fe 1 − x Al x

Abstract

Citation Formats

Magnetization of disordered cold-worked Fe-Al alloys up to 51 at.% Al journal, November 1975

Magnetism in FeAl, CoAl, CoGa and NiAl journal, January 1976

Vacancies and magnetic properties of FeAl-alloys journal, November 1984

Magnetic order and defect structure of Fe x Al 1 − x alloys around x = 0.5 : An experimental and theoretical study journal, December 1998

Cohesive properties of metallic compounds: Augmented-spherical-wave calculations journal, June 1979

Electronic structure, magnetic properties, Mössbauer isomer shifts, and hyperfine fields of disordered Fe-rich Fe-Al alloys journal, February 1987

Cohesive, electronic and magnetic properties of the transition metal aluminides FeAl CoAl and NiAl journal, July 1995

Theoretical study of ordering in Fe-Al alloys based on a density-functional generalized-perturbation method journal, April 1997

Onset of magnetism in B 2 transition-metal aluminides journal, March 1999

An environmental effect as the major cause for room-temperature embrittlement in FeAl journal, June 1989

Superlattice dislocations and magnetic transition in Fe-Al alloys with the B2-type ordered structure journal, August 1991

Effect of cooling rate on hardness of FeAl and NiAl journal, August 1990

Correlation of the hardness and vacancy concentration in FeAl journal, January 1993

Equilibrium point defects in intermetallics with the B 2 structure: NiAl and FeAl journal, September 1993

Ab initio study of iron and iron hydride: I. Cohesion, magnetism and electronic structure of cubic Fe and FeH journal, June 1998

Density-functional study of Fe 3 Al : LSDA versus GGA journal, March 2002

Correlation Induced Paramagnetic Ground State in FeAl journal, October 2001

Correlated metals and the LDA + U method journal, April 2003

The Formation of Superlattices in Alloys of Iron and Aluminium journal, May 1932

Constitution and magnetic properties of iron-rich iron-aluminum alloys journal, July 1958

A high temperature X-ray study of ordering in iron-aluminium alloys journal, August 1961

Linear waveguides in photonic-crystal slabs journal, September 2000

Defect-Induced Magnetic Structure in ( Ga 1 − x Mn x ) As journal, April 2002

Competition between ferromagnetism and antiferromagnetism in FePt journal, August 2003

On the calculation of the energy of a Bloch wave in a metal journal, August 1947

Solution of the Schrödinger Equation in Periodic Lattices with an Application to Metallic Lithium journal, June 1954

A local exchange-correlation potential for the spin polarized case. i journal, July 1972

Structure and stability of hcp bulk and nano-precipitated Ag2Al journal, May 2002

Density-Functional Theory for Random Alloys: Total Energy within the Coherent-Potential Approximation journal, May 1986

Total-energy and pressure calculations for random substitutional alloys journal, May 1990

Inclusion of charge correlations in calculations of the energetics and electronic structure for random substitutional alloys journal, October 1993

Single-Site Functional-Integral Approach to Itinerant-Electron Ferromagnetism journal, May 1979

Electronic structure of metallic ferromagnets above the Curie temperature journal, June 1985

Magnetism of iron. II journal, December 1979

The Slater–Pauling curve: First principles calculations of the moments of Fe 1 − c Ni c and V 1 − c Fe c journal, April 1987

High-spin and low-spin states in Invar and related alloys journal, April 1990

Total energies and magnetic moments in Fe, V, and ordered FeV journal, February 1992

The static, paramagnetic, spin susceptibility of metals at finite temperatures journal, November 1986

Magnetochemical origin for Invar anomalies in iron-nickel alloys journal, July 2002

Spin-glass behavior in iron-aluminum alloys: A microscopic model journal, January 1980

Title: Importance of thermal disorder on the properties of alloys: Origin of paramagnetism and structural anomalies in bcc-based ${Fe}_{1 - x} {Al}_{x}$

Magnetization of disordered cold-worked Fe-Al alloys up to 51 at.% Al
journal, November 1975

Magnetism in FeAl, CoAl, CoGa and NiAl
journal, January 1976

Vacancies and magnetic properties of FeAl-alloys
journal, November 1984

Magnetic order and defect structure of ${Fe}_{x} {Al}_{1 - x}$ alloys around $x = 0.5 :$ An experimental and theoretical study
journal, December 1998

Cohesive properties of metallic compounds: Augmented-spherical-wave calculations
journal, June 1979

Electronic structure, magnetic properties, Mössbauer isomer shifts, and hyperfine fields of disordered Fe-rich Fe-Al alloys
journal, February 1987

Cohesive, electronic and magnetic properties of the transition metal aluminides FeAl CoAl and NiAl
journal, July 1995

Theoretical study of ordering in Fe-Al alloys based on a density-functional generalized-perturbation method
journal, April 1997

Onset of magnetism in $B 2$ transition-metal aluminides
journal, March 1999

An environmental effect as the major cause for room-temperature embrittlement in FeAl
journal, June 1989

Superlattice dislocations and magnetic transition in Fe-Al alloys with the B2-type ordered structure
journal, August 1991

Effect of cooling rate on hardness of FeAl and NiAl
journal, August 1990

Correlation of the hardness and vacancy concentration in FeAl
journal, January 1993

Equilibrium point defects in intermetallics with the B 2 structure: NiAl and FeAl
journal, September 1993

Ab initio study of iron and iron hydride: I. Cohesion, magnetism and electronic structure of cubic Fe and FeH
journal, June 1998

Density-functional study of ${Fe}_{3} Al :$ LSDA versus GGA
journal, March 2002

Correlation Induced Paramagnetic Ground State in FeAl
journal, October 2001

Correlated metals and the $LDA + U$ method
journal, April 2003

The Formation of Superlattices in Alloys of Iron and Aluminium
journal, May 1932

Constitution and magnetic properties of iron-rich iron-aluminum alloys
journal, July 1958

A high temperature X-ray study of ordering in iron-aluminium alloys
journal, August 1961

Linear waveguides in photonic-crystal slabs
journal, September 2000

Defect-Induced Magnetic Structure in $({Ga}_{1 - x} {Mn}_{x}) As$
journal, April 2002

Competition between ferromagnetism and antiferromagnetism in FePt
journal, August 2003

On the calculation of the energy of a Bloch wave in a metal
journal, August 1947

Solution of the Schrödinger Equation in Periodic Lattices with an Application to Metallic Lithium
journal, June 1954

A local exchange-correlation potential for the spin polarized case. i
journal, July 1972

Structure and stability of hcp bulk and nano-precipitated Ag2Al
journal, May 2002

Density-Functional Theory for Random Alloys: Total Energy within the Coherent-Potential Approximation
journal, May 1986

Total-energy and pressure calculations for random substitutional alloys
journal, May 1990

Inclusion of charge correlations in calculations of the energetics and electronic structure for random substitutional alloys
journal, October 1993

Single-Site Functional-Integral Approach to Itinerant-Electron Ferromagnetism
journal, May 1979

Electronic structure of metallic ferromagnets above the Curie temperature
journal, June 1985

Magnetism of iron. II
journal, December 1979

The Slater–Pauling curve: First principles calculations of the moments of Fe ₁ ₋ _c Ni _c and V ₁ ₋ _c Fe _c
journal, April 1987

High-spin and low-spin states in Invar and related alloys
journal, April 1990

Total energies and magnetic moments in Fe, V, and ordered FeV
journal, February 1992

The static, paramagnetic, spin susceptibility of metals at finite temperatures
journal, November 1986

Magnetochemical origin for Invar anomalies in iron-nickel alloys
journal, July 2002

Spin-glass behavior in iron-aluminum alloys: A microscopic model
journal, January 1980