Ab Initio Study of Stability, Local Order, and Phase Diagram For a Series of bcc-based Transition Metal Alloys

Turchi, P. E. A.; Drchal, V.; Kudrnovsky, J.; Perron, A.

doi:10.1007/s11669-020-00846-w

Title: Ab Initio Study of Stability, Local Order, and Phase Diagram For a Series of bcc-based Transition Metal Alloys

Abstract

In this work, a parameter-free electronic structure approach is applied to the study of stability and chemical order in the 15 substitutional body-centered cubic (bcc)-based alloys made of the six transition metals of groups 5 (V, Nb, Ta) and 6 (Cr, Mo, W) of the periodic table. The method is based on a Green’s function description of the electronic structure of the random alloys. Configurational order is treated within the generalized perturbation method, and temperature effects are examined with a generalized mean-field approach. In contrast to the results summarized in the assessed phase diagrams, stability and ordering trends are predicted in a broad range of alloy composition for at least seven alloys, and explanation is found in their electronic structure properties. Short-range order results, thermodynamics analysis, and bcc-based phase diagrams are also presented.

Authors:

Turchi, P. E. A. ^[1]; Drchal, V. ^[2]; Kudrnovsky, J. ^[2]; Perron, A. ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Academy of Sciences of the Czech Republic (Czech Republic)

Publication Date:: Thu Dec 10 00:00:00 EST 2020

Research Org.:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA); USDOE Laboratory Directed Research and Development (LDRD) Program; Czech Science Foundation (GACR)

OSTI Identifier:: 1769115

Report Number(s):: LLNL-JRNL-810379
Journal ID: ISSN 1547-7037; 1015579

Grant/Contract Number:: AC52-07NA27344

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Phase Equilibria and Diffusion

Additional Journal Information:: Journal Volume: 41; Journal Issue: 6; Journal ID: ISSN 1547-7037

Publisher:: ASM International

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; ab initio methods; metallic alloys; phase diagram; stability

Citation Formats


                    Turchi, P. E. A., Drchal, V., Kudrnovsky, J., and Perron, A. Ab Initio Study of Stability, Local Order, and Phase Diagram For a Series of bcc-based Transition Metal Alloys.  United States: N. p., 2020. 
Web.  doi:10.1007/s11669-020-00846-w.

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                    Turchi, P. E. A., Drchal, V., Kudrnovsky, J., & Perron, A. Ab Initio Study of Stability, Local Order, and Phase Diagram For a Series of bcc-based Transition Metal Alloys.  United States.  https://doi.org/10.1007/s11669-020-00846-w

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                    Turchi, P. E. A., Drchal, V., Kudrnovsky, J., and Perron, A. Thu .  
"Ab Initio Study of Stability, Local Order, and Phase Diagram For a Series of bcc-based Transition Metal Alloys".  United States.  https://doi.org/10.1007/s11669-020-00846-w.  https://www.osti.gov/servlets/purl/1769115.

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@article{osti_1769115,

  title        = {Ab Initio Study of Stability, Local Order, and Phase Diagram For a Series of bcc-based Transition Metal Alloys},

  author       = {Turchi, P. E. A. and Drchal, V. and Kudrnovsky, J. and Perron, A.},

  abstractNote = {In this work, a parameter-free electronic structure approach is applied to the study of stability and chemical order in the 15 substitutional body-centered cubic (bcc)-based alloys made of the six transition metals of groups 5 (V, Nb, Ta) and 6 (Cr, Mo, W) of the periodic table. The method is based on a Green’s function description of the electronic structure of the random alloys. Configurational order is treated within the generalized perturbation method, and temperature effects are examined with a generalized mean-field approach. In contrast to the results summarized in the assessed phase diagrams, stability and ordering trends are predicted in a broad range of alloy composition for at least seven alloys, and explanation is found in their electronic structure properties. Short-range order results, thermodynamics analysis, and bcc-based phase diagrams are also presented.},

  doi          = {10.1007/s11669-020-00846-w},

  journal      = {Journal of Phase Equilibria and Diffusion},

  number       = 6,

  volume       = 41,

  place        = {United States},

  year         = {Thu Dec 10 00:00:00 EST 2020},

  month        = {Thu Dec 10 00:00:00 EST 2020}

}

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Title: Ab Initio Study of Stability, Local Order, and Phase Diagram For a Series of bcc-based Transition Metal Alloys

Abstract

Citation Formats

The constitution of the chromium-niobium-silicon system journal, February 1961

The modern theory of alloys journal, January 1982

Theory of order-disorder and order-order transformations in binary alloys with b.c.c. lattice—I journal, September 1975

The Thermo-Calc databank system journal, April 1985

A Theory of Cooperative Phenomena journal, March 1951

First-principles study of ternary bcc alloys using special quasi-random structures journal, September 2009

Electronic properties of random alloys: Special quasirandom structures journal, November 1990

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Prediction of ordered structures in the bcc binary systems of Mo, Nb, Ta, and W from first-principles search of approximately 3,000,000 possible configurations journal, July 2005

Refractory high-entropy alloys journal, September 2010

The Ta-V (Tantalum-Vanadium) system journal, November 1983

A high-temperature thermodynamic investigation of the nb-mo system journal, April 1973

On the potential of tungsten–vanadium composites for high temperature application with wide-range thermal operation window journal, May 2010

First-principles study of stability and local order in substitutional Ta-W alloys journal, August 2001

Ta-V (tantalum-vanadium) journal, August 2005

A New Theoretical Study of the Cr-Nb System journal, May 2014

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Density-functional theory applied to phase transformations in transition-metal alloys journal, April 1983

First-principles study of binary bcc alloys using special quasirandom structures journal, June 2004

Theoretical determinations of thermodynamic data and phase diagrams of BCC binary transition-metal alloys journal, May 1988

Transient ordered states in phase-separating alloys journal, January 1994

Short range order of TaMo B.C.C. alloys journal, March 1970

Generalized cluster description of multicomponent systems journal, November 1984

The constitution of the chromium-niobium-molybdenum system journal, February 1961

A thermodynamic analysis of the Mo-V and Mo-V-C system journal, September 2002

Effect of alloying on the mechanical properties of niobium journal, February 1961

Electronic-structure calculations of binary-alloy phase diagrams journal, April 1986

Generalized perturbation theory in disordered transitional alloys: Applications to the calculation of ordering energies journal, November 1976

Ground State of the Electron Gas by a Stochastic Method journal, August 1980

First-principles model for phase stability, radiation defects and elastic properties Of W–Ta and W–V alloys journal, November 2013

Cr−Ta (Chromium-Tantalum) journal, March 2006

A thermodynamic evaluation of the Ta–V system journal, March 2004

Cluster expansions and the configurational energy of alloys journal, November 1993

Use of the Ising model in the study of substitutional alloys journal, January 1995

High temperature thermodynamic properties of solid ta-w alloys journal, April 1973

Thermodynamic and kinetic modeling of the Cr-Ti-V system journal, August 2002

Structure and mechanical properties of Ta-Mo alloy single crystals journal, May 1966

Renormalized interactions in truncated cluster expansions journal, April 2019

Cluster expansion and the configurational theory of alloys journal, June 2010

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

Application of ab initio and CALPHAD thermodynamics to Mo-Ta-W alloys journal, March 2005

Chemical SRO effects in ferromagnetic Fe alloys in relation to electronic band structure journal, November 1983

Interface between quantum-mechanical-based approaches, experiments, and CALPHAD methodology journal, March 2007

The constitution of the chromium-niobium-silicon system
journal, February 1961

The modern theory of alloys
journal, January 1982

Theory of order-disorder and order-order transformations in binary alloys with b.c.c. lattice—I
journal, September 1975

The Thermo-Calc databank system
journal, April 1985

A Theory of Cooperative Phenomena
journal, March 1951

First-principles study of ternary bcc alloys using special quasi-random structures
journal, September 2009

Electronic properties of random alloys: Special quasirandom structures
journal, November 1990

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Prediction of ordered structures in the bcc binary systems of Mo, Nb, Ta, and W from first-principles search of approximately 3,000,000 possible configurations
journal, July 2005

Refractory high-entropy alloys
journal, September 2010

The Ta-V (Tantalum-Vanadium) system
journal, November 1983

A high-temperature thermodynamic investigation of the nb-mo system
journal, April 1973

On the potential of tungsten–vanadium composites for high temperature application with wide-range thermal operation window
journal, May 2010

First-principles study of stability and local order in substitutional Ta-W alloys
journal, August 2001

Ta-V (tantalum-vanadium)
journal, August 2005

A New Theoretical Study of the Cr-Nb System
journal, May 2014

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Density-functional theory applied to phase transformations in transition-metal alloys
journal, April 1983

First-principles study of binary bcc alloys using special quasirandom structures
journal, June 2004

Theoretical determinations of thermodynamic data and phase diagrams of BCC binary transition-metal alloys
journal, May 1988

Transient ordered states in phase-separating alloys
journal, January 1994

Short range order of TaMo B.C.C. alloys
journal, March 1970

Generalized cluster description of multicomponent systems
journal, November 1984

The constitution of the chromium-niobium-molybdenum system
journal, February 1961

A thermodynamic analysis of the Mo-V and Mo-V-C system
journal, September 2002

Effect of alloying on the mechanical properties of niobium
journal, February 1961

Electronic-structure calculations of binary-alloy phase diagrams
journal, April 1986

Generalized perturbation theory in disordered transitional alloys: Applications to the calculation of ordering energies
journal, November 1976

Ground State of the Electron Gas by a Stochastic Method
journal, August 1980

First-principles model for phase stability, radiation defects and elastic properties Of W–Ta and W–V alloys
journal, November 2013

Cr−Ta (Chromium-Tantalum)
journal, March 2006

A thermodynamic evaluation of the Ta–V system
journal, March 2004

Cluster expansions and the configurational energy of alloys
journal, November 1993

Use of the Ising model in the study of substitutional alloys
journal, January 1995

High temperature thermodynamic properties of solid ta-w alloys
journal, April 1973

Thermodynamic and kinetic modeling of the Cr-Ti-V system
journal, August 2002

Structure and mechanical properties of Ta-Mo alloy single crystals
journal, May 1966

Renormalized interactions in truncated cluster expansions
journal, April 2019

Cluster expansion and the configurational theory of alloys
journal, June 2010

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

Application of ab initio and CALPHAD thermodynamics to Mo-Ta-W alloys
journal, March 2005

Chemical SRO effects in ferromagnetic Fe alloys in relation to electronic band structure
journal, November 1983

Interface between quantum-mechanical-based approaches, experiments, and CALPHAD methodology
journal, March 2007