Ab initio construction of magnetic phase diagrams in alloys: The case of Fe1-xMnxPt

Pujari, B. S.; Larson, P.; Antropov, V. P.; Belashchenko, K. D.

doi:10.1103/PhysRevLett.115.057203

Title: Ab initio construction of magnetic phase diagrams in alloys: The case of Fe_1-xMn_xPt

Abstract

A first-principles approach to the construction of concentration-temperature magnetic phase diagrams of metallic alloys is presented. The method employs self-consistent total energy calculations based on the coherent potential approximation for partially ordered and noncollinear magnetic states and is able to account for competing interactions and multiple magnetic phases. The application to the Fe_1–xMn_xPt “magnetic chameleon” system yields the sequence of magnetic phases at T = 0 and the c-T magnetic phase diagram in good agreement with experiment, and a new low-temperature phase is predicted at the Mn-rich end. The importance of non-Heisenberg interactions for the description of the magnetic phase diagram is demonstrated.

Authors:

Pujari, B. S. ^[1]; Larson, P. ^[2]; Antropov, V. P. ^[3]; Belashchenko, K. D. ^[2]

Univ. of Nebraska-Lincoln, Lincoln, NE (United States); Savitribai Phule Univ. of Pune, Ganeshkhind, Pune (India)
Univ. of Nebraska-Lincoln, Lincoln, NE (United States)
Ames Lab., Ames, IA (United States)

Publication Date:: Tue Jul 28 00:00:00 EDT 2015

Research Org.:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1221932

Alternate Identifier(s):: OSTI ID: 1203810

Report Number(s):: IS-J-8772
Journal ID: ISSN 0031-9007; PRLTAO

Grant/Contract Number:: DMR-1308751; AC02-07CH11358; DMR-0820521

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Letters

Additional Journal Information:: Journal Volume: 115; Journal Issue: 5; Journal ID: ISSN 0031-9007

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Pujari, B. S., Larson, P., Antropov, V. P., and Belashchenko, K. D. Ab initio construction of magnetic phase diagrams in alloys: The case of Fe1-xMnxPt.  United States: N. p., 2015. 
Web.  doi:10.1103/PhysRevLett.115.057203.

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                    Pujari, B. S., Larson, P., Antropov, V. P., & Belashchenko, K. D. Ab initio construction of magnetic phase diagrams in alloys: The case of Fe1-xMnxPt.  United States.  https://doi.org/10.1103/PhysRevLett.115.057203

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                    Pujari, B. S., Larson, P., Antropov, V. P., and Belashchenko, K. D. Tue .  
"Ab initio construction of magnetic phase diagrams in alloys: The case of Fe1-xMnxPt".  United States.  https://doi.org/10.1103/PhysRevLett.115.057203.  https://www.osti.gov/servlets/purl/1221932.

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@article{osti_1221932,

  title        = {Ab initio construction of magnetic phase diagrams in alloys: The case of Fe1-xMnxPt},

  author       = {Pujari, B. S. and Larson, P. and Antropov, V. P. and Belashchenko, K. D.},

  abstractNote = {A first-principles approach to the construction of concentration-temperature magnetic phase diagrams of metallic alloys is presented. The method employs self-consistent total energy calculations based on the coherent potential approximation for partially ordered and noncollinear magnetic states and is able to account for competing interactions and multiple magnetic phases. The application to the Fe1–xMnxPt “magnetic chameleon” system yields the sequence of magnetic phases at T = 0 and the c-T magnetic phase diagram in good agreement with experiment, and a new low-temperature phase is predicted at the Mn-rich end. The importance of non-Heisenberg interactions for the description of the magnetic phase diagram is demonstrated.},

  doi          = {10.1103/PhysRevLett.115.057203},

  journal      = {Physical Review Letters},

  number       = 5,

  volume       = 115,

  place        = {United States},

  year         = {Tue Jul 28 00:00:00 EDT 2015},

  month        = {Tue Jul 28 00:00:00 EDT 2015}

}

Copy to clipboard

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Works referencing / citing this record:

Electronic transport and phonon properties of maximally disordered alloys: From binaries to high-entropy alloys
journal, September 2018

Mu, Sai; Pei, Zongrui; Liu, Xianglin
Journal of Materials Research, Vol. 33, Issue 19
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Similar Records

Title: Ab initio construction of magnetic phase diagrams in alloys: The case of Fe1-xMnxPt

Abstract

Citation Formats

Towards a constrained local moment model for first principles spin dynamics journal, November 1998

Structural and magnetic properties of ternary Fe 1– x Mn x Pt nanoalloys from first principles journal, January 2011

The Theory of a Heisenberg Alloy journal, July 1976

Consistent model of magnetism in ferropnictides journal, March 2011

Magnetic phase diagrams in systems with several related order parameters journal, March 1988

Magnetic phase diagram of ordered (Fe1-xMnx)Pt alloys journal, February 1987

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Origin of the spin reorientation transitions in (Fe1–xCox)2B alloys journal, February 2015

A first-principles theory of ferromagnetic phase transitions in metals journal, June 1985

Electronic Structure of Disordered Alloys, Surfaces and Interfaces book, January 1997

Magnetic Studies of the Metallic Perovskite-Type Compounds of Manganese journal, March 1978

Coexistence of ferro- and antiferromagnetism in itinerant electron systems journal, July 1985

Colossal magnetoresistive manganites journal, October 1999

Exchange interactions and Curie temperatures in Ni 2 − x Mn Sb alloys: First-principles study journal, June 2006

Temperature-induced longitudinal spin fluctuations in Fe and Ni journal, February 2007

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Phase stability and short range order in magnetic transition metal alloys journal, September 1991

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Magnetism of iron above the Curie temperature journal, February 1983

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Title: Ab initio construction of magnetic phase diagrams in alloys: The case of Fe_1-xMn_xPt

Towards a constrained local moment model for first principles spin dynamics
journal, November 1998

Structural and magnetic properties of ternary Fe _1– _x Mn _x Pt nanoalloys from first principles
journal, January 2011

The Theory of a Heisenberg Alloy
journal, July 1976

Consistent model of magnetism in ferropnictides
journal, March 2011

Magnetic phase diagrams in systems with several related order parameters
journal, March 1988

Magnetic phase diagram of ordered (Fe1-xMnx)Pt alloys
journal, February 1987

Magnetism of iron above the Curie temperature
journal, January 1983

Temperature-dependent Heisenberg exchange coupling constants from linking electronic-structure calculations and Monte Carlo simulations
journal, February 2012

A study of magnetism in disordered Pt–Mn, Pd–Mn and Ni–Mn alloys: an augmented space recursion approach
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Origin of the spin reorientation transitions in (Fe1–xCox)2B alloys
journal, February 2015

A first-principles theory of ferromagnetic phase transitions in metals
journal, June 1985

Electronic Structure of Disordered Alloys, Surfaces and Interfaces
book, January 1997

Magnetic Studies of the Metallic Perovskite-Type Compounds of Manganese
journal, March 1978

Coexistence of ferro- and antiferromagnetism in itinerant electron systems
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Colossal magnetoresistive manganites
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First-principles and Monte Carlo study of magnetostructural transition and magnetocaloric properties of ${Ni}_{2 + x} {Mn}_{1 - x} Ga$
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Spin dynamics in magnets: Equation of motion and finite temperature effects
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Phase stability and short range order in magnetic transition metal alloys
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Magnetism of iron above the Curie temperature
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Consistent model of magnetism in ferropnictides
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The exchange coupling and spin waves in metallic magnets: removal of the long-wave approximation
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Electronic transport and phonon properties of maximally disordered alloys: From binaries to high-entropy alloys
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