Stacking fault energies of nondilute binary alloys using special quasirandom structures

Kaufman, Jonas L.; Pomrehn, Gregory S.; Pribram-Jones, Aurora; Mahjoub, Reza; Ferry, Michael; Laws, Kevin J.; Bassman, Lori

doi:10.1103/PhysRevB.95.094112

Title: Stacking fault energies of nondilute binary alloys using special quasirandom structures

Authors:: Kaufman, Jonas L.; Pomrehn, Gregory S.; Pribram-Jones, Aurora; Mahjoub, Reza; Ferry, Michael; Laws, Kevin J.; Bassman, Lori

Publication Date:: 2017-03-14

Sponsoring Org.:: USDOE

OSTI Identifier:: 1347047

Grant/Contract Number:: AC52-07NA27344

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Name: Physical Review B Journal Volume: 95 Journal Issue: 9; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Kaufman, Jonas L., Pomrehn, Gregory S., Pribram-Jones, Aurora, Mahjoub, Reza, Ferry, Michael, Laws, Kevin J., and Bassman, Lori. Stacking fault energies of nondilute binary alloys using special quasirandom structures.  United States: N. p., 2017. 
Web.  doi:10.1103/PhysRevB.95.094112.

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                    Kaufman, Jonas L., Pomrehn, Gregory S., Pribram-Jones, Aurora, Mahjoub, Reza, Ferry, Michael, Laws, Kevin J., & Bassman, Lori. Stacking fault energies of nondilute binary alloys using special quasirandom structures.  United States.  https://doi.org/10.1103/PhysRevB.95.094112

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                    Kaufman, Jonas L., Pomrehn, Gregory S., Pribram-Jones, Aurora, Mahjoub, Reza, Ferry, Michael, Laws, Kevin J., and Bassman, Lori. Tue .  
"Stacking fault energies of nondilute binary alloys using special quasirandom structures".  United States.  https://doi.org/10.1103/PhysRevB.95.094112.

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@article{osti_1347047,

  title        = {Stacking fault energies of nondilute binary alloys using special quasirandom structures},

  author       = {Kaufman, Jonas L. and Pomrehn, Gregory S. and Pribram-Jones, Aurora and Mahjoub, Reza and Ferry, Michael and Laws, Kevin J. and Bassman, Lori},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.95.094112},

  journal      = {Physical Review B},

  number       = 9,

  volume       = 95,

  place        = {United States},

  year         = {2017},

  month        = {3}

}

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Title: Stacking fault energies of nondilute binary alloys using special quasirandom structures

Citation Formats

Generalized stacking fault energies of alloys journal, June 2014

Generalized Gradient Approximation Made Simple journal, October 1996

The calculation of stacking fault energies in close-packed metals journal, October 1990

Tight-binding calculations of stacking energies and twinnability in fcc metals journal, March 2004

Systematic study of stacking fault energies of random Al-based alloys journal, March 1998

Temperature dependent stacking fault energy of FeCrCoNiMn high entropy alloy journal, November 2015

Alloying effects on the stacking fault energy in austenitic stainless steels from first-principles theory journal, August 2006

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

Theory for plasticity of face-centered cubic metals journal, April 2014

Generalized planar fault energies and twinning in Cu–Al alloys journal, November 2006

Special points for Brillouin-zone integrations journal, June 1976

Quantitative prediction of twinning stress in fcc alloys: Application to Cu-Al journal, June 2009

Stacking fault energy of face-centered cubic metals: thermodynamic and ab initio approaches journal, August 2016

Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes journal, May 2004

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

VESTA : a three-dimensional visualization system for electronic and structural analysis journal, May 2008

Finite Elastic Strain of Cubic Crystals journal, June 1947

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

Microstructures and properties of high-entropy alloys journal, April 2014

Predicting twinning stress in fcc metals: Linking twin-energy pathways to twin nucleation journal, December 2007

Integrating computational modeling and first-principles calculations to predict stacking fault energy of dilute multicomponent Ni-base alloys journal, August 2014

Automating first-principles phase diagram calculations journal, August 2002

The alloy theoretic automated toolkit: A user guide journal, December 2002

Anisotropic Lattice Distortions in Random Alloys from First-Principles Theory journal, September 2001

Mechanical Properties and Stacking Fault Energies of NiFeCrCoMn High-Entropy Alloy journal, October 2013

Intrinsic stacking faults in body-centred cubic crystals journal, October 1968

Influence of grain size and stacking-fault energy on deformation twinning in fcc metals journal, May 1999

Special quasirandom structures journal, July 1990

Electronic origin of the anomalous stability of Fe-rich bcc Fe-Cr alloys journal, March 2006

A universal scaling of planar fault energy barriers in face-centered cubic metals journal, April 2011

Ab initio calculations of generalized-stacking-fault energy surfaces and surface energies for FCC metals journal, August 2010

Direct estimation of stacking fault energy by thermodynamic analysis journal, August 1976

Coherent-Potential Model of Substitutional Disordered Alloys journal, April 1967

High-precision sampling for Brillouin-zone integration in metals journal, August 1989

First-principle calculation of stacking fault energies in Ni and Ni-Co alloy journal, May 2011

The core structure of dislocations and their relationship to the material γ-surface journal, April 2014

Local Atomic Structure of a High-Entropy Alloy: An X-Ray and Neutron Scattering Study journal, November 2012

First-principles calculation of stacking-fault energies in substitutionally disordered alloys journal, June 1992

Efficient stochastic generation of special quasirandom structures journal, September 2013

Tight-binding study of stacking fault energies and the Rice criterion of ductility in the fcc metals journal, February 2000

Calculations of planar defect energies in substitutional alloys using the special-quasirandom-structure approach journal, March 2016

Stacking fault energies of Mn, Co and Nb alloyed austenitic stainless steels journal, August 2011

Elastic constants of random solid solutions by SQS and CPA approaches: the case of fcc Ti-Al journal, July 2015

First-principles investigation of the effect of carbon on the stacking fault energy of Fe–C alloys journal, May 2011

Generalized stacking fault energies of alloys
journal, June 2014

Generalized Gradient Approximation Made Simple
journal, October 1996

The calculation of stacking fault energies in close-packed metals
journal, October 1990

Tight-binding calculations of stacking energies and twinnability in fcc metals
journal, March 2004

Systematic study of stacking fault energies of random Al-based alloys
journal, March 1998

Temperature dependent stacking fault energy of FeCrCoNiMn high entropy alloy
journal, November 2015

Alloying effects on the stacking fault energy in austenitic stainless steels from first-principles theory
journal, August 2006

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

Theory for plasticity of face-centered cubic metals
journal, April 2014

Generalized planar fault energies and twinning in Cu–Al alloys
journal, November 2006

Special points for Brillouin-zone integrations
journal, June 1976

Quantitative prediction of twinning stress in fcc alloys: Application to Cu-Al
journal, June 2009

Stacking fault energy of face-centered cubic metals: thermodynamic and ab initio approaches
journal, August 2016

Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes
journal, May 2004

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

VESTA : a three-dimensional visualization system for electronic and structural analysis
journal, May 2008

Finite Elastic Strain of Cubic Crystals
journal, June 1947

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

Microstructures and properties of high-entropy alloys
journal, April 2014

Predicting twinning stress in fcc metals: Linking twin-energy pathways to twin nucleation
journal, December 2007

Integrating computational modeling and first-principles calculations to predict stacking fault energy of dilute multicomponent Ni-base alloys
journal, August 2014

Automating first-principles phase diagram calculations
journal, August 2002

The alloy theoretic automated toolkit: A user guide
journal, December 2002

Anisotropic Lattice Distortions in Random Alloys from First-Principles Theory
journal, September 2001

Mechanical Properties and Stacking Fault Energies of NiFeCrCoMn High-Entropy Alloy
journal, October 2013

Intrinsic stacking faults in body-centred cubic crystals
journal, October 1968

Influence of grain size and stacking-fault energy on deformation twinning in fcc metals
journal, May 1999

Special quasirandom structures
journal, July 1990

Electronic origin of the anomalous stability of Fe-rich bcc Fe-Cr alloys
journal, March 2006

A universal scaling of planar fault energy barriers in face-centered cubic metals
journal, April 2011

Ab initio calculations of generalized-stacking-fault energy surfaces and surface energies for FCC metals
journal, August 2010

Direct estimation of stacking fault energy by thermodynamic analysis
journal, August 1976

Coherent-Potential Model of Substitutional Disordered Alloys
journal, April 1967

High-precision sampling for Brillouin-zone integration in metals
journal, August 1989

First-principle calculation of stacking fault energies in Ni and Ni-Co alloy
journal, May 2011

The core structure of dislocations and their relationship to the material γ-surface
journal, April 2014

Local Atomic Structure of a High-Entropy Alloy: An X-Ray and Neutron Scattering Study
journal, November 2012

First-principles calculation of stacking-fault energies in substitutionally disordered alloys
journal, June 1992

Efficient stochastic generation of special quasirandom structures
journal, September 2013

Tight-binding study of stacking fault energies and the Rice criterion of ductility in the fcc metals
journal, February 2000

Calculations of planar defect energies in substitutional alloys using the special-quasirandom-structure approach
journal, March 2016

Stacking fault energies of Mn, Co and Nb alloyed austenitic stainless steels
journal, August 2011

Elastic constants of random solid solutions by SQS and CPA approaches: the case of fcc Ti-Al
journal, July 2015

First-principles investigation of the effect of carbon on the stacking fault energy of Fe–C alloys
journal, May 2011