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

Authors:
; ; ;
Publication Date:
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.
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. doi:10.1103/PhysRevB.96.134204.
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. doi:10.1103/PhysRevB.96.134204.
@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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevB.96.134204

Citation Metrics:
Cited by: 8 works
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Works referenced in this record:

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


Algorithm for generating derivative structures
journal, June 2008


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

  • Sanchez, J. M.; Ducastelle, F.; Gratias, D.
  • Physica A: Statistical Mechanics and its Applications, Vol. 128, Issue 1-2
  • DOI: 10.1016/0378-4371(84)90096-7

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

  • Van der Ven, Anton
  • Journal of The Electrochemical Society, Vol. 145, Issue 6
  • DOI: 10.1149/1.1838610

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

  • Walle, A. van de; Asta, M.
  • Modelling and Simulation in Materials Science and Engineering, Vol. 10, Issue 5
  • DOI: 10.1088/0965-0393/10/5/304

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

  • Biswas, Kanishka; He, Jiaqing; Blum, Ivan D.
  • Nature, Vol. 489, Issue 7416, p. 414-418
  • DOI: 10.1038/nature11439

Efficient, Multiple-Range Random Walk Algorithm to Calculate the Density of States
journal, March 2001


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


The embedded-atom method: a review of theory and applications
journal, March 1993


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

  • Cahn, John W.; Hilliard, John E.
  • The Journal of Chemical Physics, Vol. 28, Issue 2
  • DOI: 10.1063/1.1744102

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

  • Glosli, James; Plischke, Michael
  • Canadian Journal of Physics, Vol. 61, Issue 11
  • DOI: 10.1139/p83-197

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


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

  • Androulakis, John; Lin, Chia-Her; Kong, Hun-Jin
  • Journal of the American Chemical Society, Vol. 129, Issue 31
  • DOI: 10.1021/ja071875h

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

  • Braun, R. J.; Cahn, J. W.; McFadden, G. B.
  • Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences, Vol. 355, Issue 1730
  • DOI: 10.1098/rsta.1997.0091

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

  • van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois
  • The Journal of Physical Chemistry A, Vol. 105, Issue 41
  • DOI: 10.1021/jp004368u

Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces
journal, April 2007


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

  • Pollock, Tresa M.; Tin, Sammy
  • Journal of Propulsion and Power, Vol. 22, Issue 2
  • DOI: 10.2514/1.18239

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

  • Radin, Maxwell D.; Hy, Sunny; Sina, Mahsa
  • Advanced Energy Materials, Vol. 7, Issue 20
  • DOI: 10.1002/aenm.201602888

Efficient cluster expansion for substitutional systems
journal, November 1992


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


Semiempirical, Quantum Mechanical Calculation of Hydrogen Embrittlement in Metals
journal, April 1983


Metadynamics: Metadynamics
journal, February 2011

  • Barducci, Alessandro; Bonomi, Massimiliano; Parrinello, Michele
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 5
  • DOI: 10.1002/wcms.31

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

  • Dalton, Andrew S.; Belak, Anna A.; Van der Ven, Anton
  • Chemistry of Materials, Vol. 24, Issue 9
  • DOI: 10.1021/cm203283v

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


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