Phase and structural stability in Ni-Al systems from first principles

Goiri, Jon Gabriel; Van der Ven, Anton

doi:10.1103/PhysRevB.94.094111

Title: Phase and structural stability in Ni-Al systems from first principles

Authors:: Goiri, Jon Gabriel; Van der Ven, Anton

Publication Date:: Tue Sep 27 00:00:00 EDT 2016

Sponsoring Org.:: USDOE

OSTI Identifier:: 1328488

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Name: Physical Review B Journal Volume: 94 Journal Issue: 9; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Goiri, Jon Gabriel, and Van der Ven, Anton. Phase and structural stability in Ni-Al systems from first principles.  United States: N. p., 2016. 
Web.  doi:10.1103/PhysRevB.94.094111.

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                    Goiri, Jon Gabriel, & Van der Ven, Anton. Phase and structural stability in Ni-Al systems from first principles.  United States.  https://doi.org/10.1103/PhysRevB.94.094111

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                    Goiri, Jon Gabriel, and Van der Ven, Anton. Tue .  
"Phase and structural stability in Ni-Al systems from first principles".  United States.  https://doi.org/10.1103/PhysRevB.94.094111.

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@article{osti_1328488,

  title        = {Phase and structural stability in Ni-Al systems from first principles},

  author       = {Goiri, Jon Gabriel and Van der Ven, Anton},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.94.094111},

  journal      = {Physical Review B},

  number       = 9,

  volume       = 94,

  place        = {United States},

  year         = {Tue Sep 27 00:00:00 EDT 2016},

  month        = {Tue Sep 27 00:00:00 EDT 2016}

}

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Title: Phase and structural stability in Ni-Al systems from first principles

Citation Formats

Transformation to Ni5Al3 in a 63.0 At. Pct Ni-Al alloy journal, January 1993

Generalized Gradient Approximation Made Simple journal, October 1996

Atomistic modeling of the γ and γ′-phases of the Ni–Al system journal, April 2004

An X-ray analysis of the nickel-aluminium system journal, March 1937

First-principles study of interfacial boundaries in Ni–Ni3Al journal, August 2014

Thermodynamic modeling of ordered phases in the NiAl system journal, April 1988

First-Principles Computation of the Vibrational Entropy of Ordered and Disordered Ni 3 Al journal, June 1998

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

Constitutional and thermal point defects in B 2 NiAl journal, March 2000

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data journal, October 2011

Generalized cluster description of multicomponent systems journal, November 1984

Automating first-principles phase diagram calculations journal, August 2002

First-Principles Evidence for Stage Ordering in Li[sub x]CoO[sub 2] journal, January 1998

Ab initio lattice stability in comparison with CALPHAD lattice stability journal, March 2004

Low-temperature long-range oxygen order in YBa2Cu3Oz journal, February 1990

Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic properties and phase diagrams journal, July 2002

First Principles Calculation of the Interdiffusion Coefficient in Binary Alloys journal, February 2005

Mechanical instabilities and structural phase transitions: The cubic to tetragonal transformation journal, September 2008

Effects of strain on the stability of tetragonal ZrO 2 journal, August 2016

On the process of transition of the cubic-body-centered modification into the hexagonal-close-packed modification of zirconium journal, May 1934

Localized basis for effective lattice Hamiltonians: Lattice Wannier functions journal, November 1995

Atomic defects in the ordered compoundB2-NiAl: A combination ofab initioelectron theory and statistical mechanics journal, March 1999

Elastic properties and stress-temperature phase diagrams of high-temperature phases with low-temperature lattice instabilities journal, December 2014

Thermodynamics of the Zr-O system from first-principles calculations journal, September 2013

Molecular dynamics simulation of the martensitic phase transformation in NiAl alloys journal, September 2010

Surface segregation and ordering of alloy surfaces in the presence of adsorbates journal, November 2005

Ab initio thermodynamic properties of stoichiometric phases in the Ni–Al system journal, April 2005

Creep resistance of CMSX-3 nickel base superalloy single crystals journal, January 1992

Nano-structures at martensite macrotwin interfaces in Ni65Al35 journal, March 2003

Evolutionary approach for determining first-principles hamiltonians journal, April 2005

A thermodynamic analysis of the NiAl system journal, January 1998

Mechanisms governing the performance of thermal barrier coatings journal, June 1999

Linking the electronic structure of solids to their thermodynamic and kinetic properties journal, March 2010

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

Cluster Approach to Order-Disorder Transformations in Alloys book, January 1994

Atomistic simulation of point defects and diffusion in B2 NiAl: Part I. Point defect energetics journal, January 1997

Embedded-atom potential for B 2 − NiAl journal, June 2002

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

First-principles model potentials for lattice-dynamical studies: general methodology and example of application to ferroic perovskite oxides journal, July 2013

Nickel-Based Superalloys for Advanced Turbine Engines: Chemistry, Microstructure and Properties journal, March 2006

On the early stages of precipitation in dilute Mg–Nd alloys journal, April 2016

Electronic structure and energetics of the tetragonal distortion for TiH 2 , ZrH 2 , and HfH 2 : A first-principles study journal, November 2009

CASMcode: v0.1.0 software, September 2015

Matplotlib: A 2D Graphics Environment journal, January 2007

Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles journal, December 2013

Effect of disorder on the dilute equilibrium vacancy concentrations of multicomponent crystalline solids journal, June 2015

Phase Transitions in BaTi O 3 from First Principles journal, September 1994

First-principles investigation of migration barriers and point defect complexes in B2–NiAl journal, May 2009

Ab initio statistical mechanics of the ferroelectric phase transition in PbTiO 3 journal, March 1997

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

Transformation to Ni5Al3 in a 63.0 At. Pct Ni-Al alloy
journal, January 1993

Generalized Gradient Approximation Made Simple
journal, October 1996

Atomistic modeling of the γ and γ′-phases of the Ni–Al system
journal, April 2004

An X-ray analysis of the nickel-aluminium system
journal, March 1937

First-principles study of interfacial boundaries in Ni–Ni3Al
journal, August 2014

Thermodynamic modeling of ordered phases in the NiAl system
journal, April 1988

First-Principles Computation of the Vibrational Entropy of Ordered and Disordered ${Ni}_{3} Al$
journal, June 1998

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

Constitutional and thermal point defects in $B 2$ NiAl
journal, March 2000

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011

Generalized cluster description of multicomponent systems
journal, November 1984

Automating first-principles phase diagram calculations
journal, August 2002

First-Principles Evidence for Stage Ordering in Li[sub x]CoO[sub 2]
journal, January 1998

Ab initio lattice stability in comparison with CALPHAD lattice stability
journal, March 2004

Low-temperature long-range oxygen order in YBa2Cu3Oz
journal, February 1990

Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic properties and phase diagrams
journal, July 2002

First Principles Calculation of the Interdiffusion Coefficient in Binary Alloys
journal, February 2005

Mechanical instabilities and structural phase transitions: The cubic to tetragonal transformation
journal, September 2008

Effects of strain on the stability of tetragonal ${ZrO}_{2}$
journal, August 2016

On the process of transition of the cubic-body-centered modification into the hexagonal-close-packed modification of zirconium
journal, May 1934

Localized basis for effective lattice Hamiltonians: Lattice Wannier functions
journal, November 1995

Atomic defects in the ordered compoundB2-NiAl: A combination ofab initioelectron theory and statistical mechanics
journal, March 1999

Elastic properties and stress-temperature phase diagrams of high-temperature phases with low-temperature lattice instabilities
journal, December 2014

Thermodynamics of the Zr-O system from first-principles calculations
journal, September 2013

Molecular dynamics simulation of the martensitic phase transformation in NiAl alloys
journal, September 2010

Surface segregation and ordering of alloy surfaces in the presence of adsorbates
journal, November 2005

Ab initio thermodynamic properties of stoichiometric phases in the Ni–Al system
journal, April 2005

Creep resistance of CMSX-3 nickel base superalloy single crystals
journal, January 1992

Nano-structures at martensite macrotwin interfaces in Ni65Al35
journal, March 2003

Evolutionary approach for determining first-principles hamiltonians
journal, April 2005

A thermodynamic analysis of the NiAl system
journal, January 1998

Mechanisms governing the performance of thermal barrier coatings
journal, June 1999

Linking the electronic structure of solids to their thermodynamic and kinetic properties
journal, March 2010

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

Cluster Approach to Order-Disorder Transformations in Alloys
book, January 1994

Atomistic simulation of point defects and diffusion in B2 NiAl: Part I. Point defect energetics
journal, January 1997

Embedded-atom potential for $B 2 - NiAl$
journal, June 2002

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

First-principles model potentials for lattice-dynamical studies: general methodology and example of application to ferroic perovskite oxides
journal, July 2013

Nickel-Based Superalloys for Advanced Turbine Engines: Chemistry, Microstructure and Properties
journal, March 2006

On the early stages of precipitation in dilute Mg–Nd alloys
journal, April 2016

Electronic structure and energetics of the tetragonal distortion for ${TiH}_{2}$ , ${ZrH}_{2}$ , and ${HfH}_{2}$ : A first-principles study
journal, November 2009

CASMcode: v0.1.0
software, September 2015

Matplotlib: A 2D Graphics Environment
journal, January 2007

Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles
journal, December 2013

Effect of disorder on the dilute equilibrium vacancy concentrations of multicomponent crystalline solids
journal, June 2015

Phase Transitions in BaTi $O_{3}$ from First Principles
journal, September 1994

First-principles investigation of migration barriers and point defect complexes in B2–NiAl
journal, May 2009

Ab initio statistical mechanics of the ferroelectric phase transition in ${PbTiO}_{3}$
journal, March 1997

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