Symmetry-adapted order parameters and free energies for solids undergoing order-disorder phase transitions

Natarajan, Anirudh Raju; Thomas, John C.; Puchala, Brian; Van der Ven, Anton

doi:10.1103/PhysRevB.96.134204

Title: Symmetry-adapted order parameters and free energies for solids undergoing order-disorder phase transitions

Authors:: Natarajan, Anirudh Raju; Thomas, John C.; Puchala, Brian; Van der Ven, Anton

Publication Date:: 2017-10-23

Sponsoring Org.:: USDOE

OSTI Identifier:: 1402115

Grant/Contract Number:: SC0008637; AC02-05CH1123

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Name: Physical Review B Journal Volume: 96 Journal Issue: 13; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Natarajan, Anirudh Raju, Thomas, John C., Puchala, Brian, and Van der Ven, Anton. Symmetry-adapted order parameters and free energies for solids undergoing order-disorder phase transitions.  United States: N. p., 2017. 
Web.  doi:10.1103/PhysRevB.96.134204.

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                    Natarajan, Anirudh Raju, Thomas, John C., Puchala, Brian, & Van der Ven, Anton. Symmetry-adapted order parameters and free energies for solids undergoing order-disorder phase transitions.  United States.  https://doi.org/10.1103/PhysRevB.96.134204

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                    Natarajan, Anirudh Raju, Thomas, John C., Puchala, Brian, and Van der Ven, Anton. Mon .  
"Symmetry-adapted order parameters and free energies for solids undergoing order-disorder phase transitions".  United States.  https://doi.org/10.1103/PhysRevB.96.134204.

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@article{osti_1402115,

  title        = {Symmetry-adapted order parameters and free energies for solids undergoing order-disorder phase transitions},

  author       = {Natarajan, Anirudh Raju and Thomas, John C. and Puchala, Brian and Van der Ven, Anton},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.96.134204},

  journal      = {Physical Review B},

  number       = 13,

  volume       = 96,

  place        = {United States},

  year         = {2017},

  month        = {10}

}

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Works referenced in this record:

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Title: Symmetry-adapted order parameters and free energies for solids undergoing order-disorder phase transitions

Citation Formats

Precipitation and Hardening in Magnesium Alloys journal, July 2012

Vacancy mediated substitutional diffusion in binary crystalline solids journal, February 2010

Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling journal, February 1977

Configurational Electronic Entropy and the Phase Diagram of Mixed-Valence Oxides: The Case of Li x FePO 4 journal, October 2006

Phase-Field Models for Microstructure Evolution journal, August 2002

A derivation of the Ising model for the computation of phase diagrams journal, March 1993

Multiscale Modeling of Precipitate Microstructure Evolution journal, March 2002

Effective cluster interactions from cluster-variation formalism. I journal, September 1991

X-ray-scattering study of the fast-ion conductor β ′ ′ -alumina journal, December 1980

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

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

A unified description of ordering in HCP Mg-RE alloys journal, February 2017

High-performance bulk thermoelectrics with all-scale hierarchical architectures journal, September 2012

Rational Design of Pt 3 Ni Surface Structures for the Oxygen Reduction Reaction journal, July 2015

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

Cluster expansion made easy with Bayesian compressive sensing journal, October 2013

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

A microscopic theory for antiphase boundary motion and its application to antiphase domain coarsening journal, June 1979

Free Energy of a Nonuniform System. I. Interfacial Free Energy journal, February 1958

A Monte Carlo and renormalization group study of the Ising model with nearest and next nearest neighbor interactions on the triangular lattice journal, November 1983

Coherent and incoherent phase stabilities of thermoelectric rocksalt IV-VI semiconductor alloys journal, October 2012

Compressive sensing as a paradigm for building physics models journal, January 2013

Phase diagram of oxygen adsorbed on platinum (111) by first-principles investigation journal, July 2004

First-Principles Prediction of Vacancy Order-Disorder and Intercalation Battery Voltages in Li x CoO 2 journal, July 1998

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

First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO 3 journal, September 1995

Spinodal Decomposition and Nucleation and Growth as a Means to Bulk Nanostructured Thermoelectrics: Enhanced Performance in Pb 1- x Sn x Te−PbS journal, August 2007

Anisotropy of interfaces in an ordered alloy: a multiple–order–parameter model journal, September 1997

Theoretical Insights into the Effects of Oxidation and Mo-Doping on the Structure and Stability of Pt–Ni Nanoparticles journal, November 2016

High-performance transition metal-doped Pt3Ni octahedra for oxygen reduction reaction journal, June 2015

Phase and structural stability in Ni-Al systems from first principles journal, September 2016

The continuum field approach to modeling microstructural evolution journal, December 1996

ReaxFF: A Reactive Force Field for Hydrocarbons journal, October 2001

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

Narrowing the Gap between Theoretical and Practical Capacities in Li-Ion Layered Oxide Cathode Materials journal, July 2017

Efficient cluster expansion for substitutional systems journal, November 1992

Decomposition and ordering processes involving thermodynamically first-order order → disorder transformations journal, November 1989

Metadynamics: Metadynamics journal, February 2011

Ionic conductivity in Na+, K+, and Ag+ β″-alumina journal, July 1980

Calculation of the γ / γ ′ interface free energy in the Ni–Al system by the capillary fluctuation method journal, April 2014

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

Calculation of excess free energies of precipitates via direct thermodynamic integration across phase boundaries journal, October 2012

Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys journal, May 2012

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

First-principles investigation of phase stability in the Mg-Sc binary alloy journal, June 2017

The exploration of nonlinear elasticity and its efficient parameterization for crystalline materials journal, October 2017

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

Thermodynamics of Lithium in TiO 2 (B) from First Principles journal, April 2012

An introduction to phase-field modeling of microstructure evolution journal, June 2008

First-principles theory of ionic diffusion with nondilute carriers journal, October 2001

Precipitation and Hardening in Magnesium Alloys
journal, July 2012

Vacancy mediated substitutional diffusion in binary crystalline solids
journal, February 2010

Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling
journal, February 1977

Configurational Electronic Entropy and the Phase Diagram of Mixed-Valence Oxides: The Case of ${Li}_{x} {FePO}_{4}$
journal, October 2006

Phase-Field Models for Microstructure Evolution
journal, August 2002

A derivation of the Ising model for the computation of phase diagrams
journal, March 1993

Multiscale Modeling of Precipitate Microstructure Evolution
journal, March 2002

Effective cluster interactions from cluster-variation formalism. I
journal, September 1991

X-ray-scattering study of the fast-ion conductor $β^{''}$ -alumina
journal, December 1980

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

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

A unified description of ordering in HCP Mg-RE alloys
journal, February 2017

High-performance bulk thermoelectrics with all-scale hierarchical architectures
journal, September 2012

Rational Design of Pt ₃ Ni Surface Structures for the Oxygen Reduction Reaction
journal, July 2015

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

Cluster expansion made easy with Bayesian compressive sensing
journal, October 2013

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

A microscopic theory for antiphase boundary motion and its application to antiphase domain coarsening
journal, June 1979

Free Energy of a Nonuniform System. I. Interfacial Free Energy
journal, February 1958

A Monte Carlo and renormalization group study of the Ising model with nearest and next nearest neighbor interactions on the triangular lattice
journal, November 1983

Coherent and incoherent phase stabilities of thermoelectric rocksalt IV-VI semiconductor alloys
journal, October 2012

Compressive sensing as a paradigm for building physics models
journal, January 2013

Phase diagram of oxygen adsorbed on platinum (111) by first-principles investigation
journal, July 2004

First-Principles Prediction of Vacancy Order-Disorder and Intercalation Battery Voltages in ${Li}_{x} {CoO}_{2}$
journal, July 1998

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

First-principles theory of ferroelectric phase transitions for perovskites: The case of ${BaTiO}_{3}$
journal, September 1995

Spinodal Decomposition and Nucleation and Growth as a Means to Bulk Nanostructured Thermoelectrics: Enhanced Performance in Pb _1- _x Sn _x Te−PbS
journal, August 2007

Anisotropy of interfaces in an ordered alloy: a multiple–order–parameter model
journal, September 1997

Theoretical Insights into the Effects of Oxidation and Mo-Doping on the Structure and Stability of Pt–Ni Nanoparticles
journal, November 2016

High-performance transition metal-doped Pt3Ni octahedra for oxygen reduction reaction
journal, June 2015

Phase and structural stability in Ni-Al systems from first principles
journal, September 2016

The continuum field approach to modeling microstructural evolution
journal, December 1996

ReaxFF: A Reactive Force Field for Hydrocarbons
journal, October 2001

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

Narrowing the Gap between Theoretical and Practical Capacities in Li-Ion Layered Oxide Cathode Materials
journal, July 2017

Efficient cluster expansion for substitutional systems
journal, November 1992

Decomposition and ordering processes involving thermodynamically first-order order → disorder transformations
journal, November 1989

Metadynamics: Metadynamics
journal, February 2011

Ionic conductivity in Na+, K+, and Ag+ β″-alumina
journal, July 1980

Calculation of the γ / γ ′ interface free energy in the Ni–Al system by the capillary fluctuation method
journal, April 2014

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

Calculation of excess free energies of precipitates via direct thermodynamic integration across phase boundaries
journal, October 2012

Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys
journal, May 2012

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

First-principles investigation of phase stability in the Mg-Sc binary alloy
journal, June 2017

The exploration of nonlinear elasticity and its efficient parameterization for crystalline materials
journal, October 2017

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

Thermodynamics of Lithium in TiO ₂ (B) from First Principles
journal, April 2012

An introduction to phase-field modeling of microstructure evolution
journal, June 2008

First-principles theory of ionic diffusion with nondilute carriers
journal, October 2001