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Title: Computational modeling of high-entropy alloys: Structures, thermodynamics and elasticity

Abstract

This study provides a short review on computational modeling on the formation, thermodynamics, and elasticity of single-phase high-entropy alloys (HEAs). Hundreds of predicted single-phase HEAs were re-examined using various empirical thermo-physical parameters. Potential BCC HEAs (CrMoNbTaTiVW, CrMoNbReTaTiVW, and CrFeMoNbReRuTaVW) were suggested based on CALPHAD modeling. The calculated vibrational entropies of mixing are positive for FCC CoCrFeNi, negative for BCC MoNbTaW, and near-zero for HCP CoOsReRu. The total entropies of mixing were observed to trend in descending order: CoCrFeNi > CoOsReRu > MoNbTaW. Calculated lattice parameters agree extremely well with averaged values estimated from the rule of mixtures (ROM) if the same crystal structure is used for the elements and the alloy. The deviation in the calculated elastic properties from ROM for select alloys is small but is susceptible to the choice used for the structures of pure components.

Authors:
 [1];  [2];  [3];  [2];  [3];  [4]
  1. AECOM, Albany, OR (United States)
  2. Tennessee State Univ., Nashville, TN (United States)
  3. National Energy Technology Lab. (NETL), Albany, OR (United States)
  4. Carnegie Mellon Univ., Pittsburgh, PA (United States)
Publication Date:
Research Org.:
National Energy Technology Lab. (NETL), Albany, OR (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1439970
Report Number(s):
CONTR-PUB-308
Journal ID: ISSN 0884-2914; applab; PII: S0884291417003661
Grant/Contract Number:  
FE0004000
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Materials Research
Additional Journal Information:
Journal Volume: 32; Journal Issue: 19; Journal ID: ISSN 0884-2914
Publisher:
Materials Research Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; high-entropy alloys; thermodynamics; elasticity

Citation Formats

Gao, Michael C., Gao, Pan, Hawk, Jeffrey A., Ouyang, Lizhi, Alman, David E., and Widom, Mike. Computational modeling of high-entropy alloys: Structures, thermodynamics and elasticity. United States: N. p., 2017. Web. doi:10.1557/jmr.2017.366.
Gao, Michael C., Gao, Pan, Hawk, Jeffrey A., Ouyang, Lizhi, Alman, David E., & Widom, Mike. Computational modeling of high-entropy alloys: Structures, thermodynamics and elasticity. United States. doi:10.1557/jmr.2017.366.
Gao, Michael C., Gao, Pan, Hawk, Jeffrey A., Ouyang, Lizhi, Alman, David E., and Widom, Mike. Thu . "Computational modeling of high-entropy alloys: Structures, thermodynamics and elasticity". United States. doi:10.1557/jmr.2017.366. https://www.osti.gov/servlets/purl/1439970.
@article{osti_1439970,
title = {Computational modeling of high-entropy alloys: Structures, thermodynamics and elasticity},
author = {Gao, Michael C. and Gao, Pan and Hawk, Jeffrey A. and Ouyang, Lizhi and Alman, David E. and Widom, Mike},
abstractNote = {This study provides a short review on computational modeling on the formation, thermodynamics, and elasticity of single-phase high-entropy alloys (HEAs). Hundreds of predicted single-phase HEAs were re-examined using various empirical thermo-physical parameters. Potential BCC HEAs (CrMoNbTaTiVW, CrMoNbReTaTiVW, and CrFeMoNbReRuTaVW) were suggested based on CALPHAD modeling. The calculated vibrational entropies of mixing are positive for FCC CoCrFeNi, negative for BCC MoNbTaW, and near-zero for HCP CoOsReRu. The total entropies of mixing were observed to trend in descending order: CoCrFeNi > CoOsReRu > MoNbTaW. Calculated lattice parameters agree extremely well with averaged values estimated from the rule of mixtures (ROM) if the same crystal structure is used for the elements and the alloy. The deviation in the calculated elastic properties from ROM for select alloys is small but is susceptible to the choice used for the structures of pure components.},
doi = {10.1557/jmr.2017.366},
journal = {Journal of Materials Research},
issn = {0884-2914},
number = 19,
volume = 32,
place = {United States},
year = {2017},
month = {10}
}

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Cited by: 11 works
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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

A geometric model for intrinsic residual strain and phase stability in high entropy alloys
journal, August 2015


Structural stability of NiCoFeCrAl x high-entropy alloy from ab initio theory
journal, August 2013


Projector augmented-wave method
journal, December 1994


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


A criterion for the formation of high entropy alloys based on lattice distortion
journal, April 2016


Noble metal high entropy alloys
journal, January 2017


Computational Thermodynamics Aided High-Entropy Alloy Design
journal, June 2012


Predicting the formation and stability of single phase high-entropy alloys
journal, February 2016


Accelerated exploration of multi-principal element alloys for structural applications
journal, September 2015


Alloying effect on the elastic properties of refractory high-entropy alloys
journal, January 2017


NbTaV-(Ti,W) refractory high-entropy alloys: Experiments and modeling
journal, September 2016


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


Design of high entropy alloys: A single-parameter thermodynamic rule
journal, July 2015


Hybrid Monte Carlo/Molecular Dynamics Simulation of a Refractory Metal High Entropy Alloy
journal, October 2013

  • Widom, Michael; Huhn, W. P.; Maiti, S.
  • Metallurgical and Materials Transactions A, Vol. 45, Issue 1
  • DOI: 10.1007/s11661-013-2000-8

Calculating elastic constants in high-entropy alloys using the coherent potential approximation: Current issues and errors
journal, January 2016


Vibrational thermodynamics of materials
journal, May 2010


A new thermodynamic parameter to predict formation of solid solution or intermetallic phases in high entropy alloys
journal, February 2016


Ab initiomolecular dynamics for liquid metals
journal, January 1993


Searching for Next Single-Phase High-Entropy Alloy Compositions
journal, October 2013


An understanding of high entropy alloys from phase diagram calculations
journal, June 2014


Magnetic and vibrational properties of high-entropy alloys
journal, April 2011

  • Lucas, M. S.; Mauger, L.; Muñoz, J. A.
  • Journal of Applied Physics, Vol. 109, Issue 7
  • DOI: 10.1063/1.3538936

Effect of valence electron concentration on stability of fcc or bcc phase in high entropy alloys
journal, May 2011

  • Guo, Sheng; Ng, Chun; Lu, Jian
  • Journal of Applied Physics, Vol. 109, Issue 10
  • DOI: 10.1063/1.3587228

Phase selection rules for cast high entropy alloys: an overview
journal, February 2015


Guidelines in predicting phase formation of high-entropy alloys
journal, April 2014


MoNbTaV Medium-Entropy Alloy
journal, May 2016

  • Yao, Hongwei; Qiao, Jun-Wei; Gao, Michael
  • Entropy, Vol. 18, Issue 5
  • DOI: 10.3390/e18050189

Thermomagnetic analysis of FeCoCr x Ni alloys: Magnetic entropy of high-entropy alloys
journal, May 2013

  • Lucas, M. S.; Belyea, D.; Bauer, C.
  • Journal of Applied Physics, Vol. 113, Issue 17
  • DOI: 10.1063/1.4798340

The Thermo-Calc databank system
journal, April 1985


Relationship between the widths of supercooled liquid regions and bond parameters of Mg-based bulk metallic glasses
journal, June 2003


Phase Selection in High-Entropy Alloys: From Nonequilibrium to Equilibrium
journal, April 2014


Positive Vibrational Entropy of Chemical Ordering in FeV
journal, September 2011


Electronic and thermodynamic criteria for the occurrence of high entropy alloys in metallic systems
journal, August 2014


Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

High-Entropy Alloys in Hexagonal Close-Packed Structure
journal, August 2015

  • Gao, M. C.; Zhang, B.; Guo, S. M.
  • Metallurgical and Materials Transactions A, Vol. 47, Issue 7
  • DOI: 10.1007/s11661-015-3091-1

Elastic and thermal properties of refractory high-entropy alloys from first-principles calculations
journal, February 2017


Phonon modes and vibrational entropy of mixing in Fe-Cr
journal, August 1995


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

  • Yeh, J.-W.; Chen, S.-K.; Lin, S.-J.
  • Advanced Engineering Materials, Vol. 6, Issue 5, p. 299-303
  • DOI: 10.1002/adem.200300567

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


A critical review of high entropy alloys and related concepts
journal, January 2017


Solid-Solution Phase Formation Rules for Multi-component Alloys
journal, June 2008

  • Zhang, Y.; Zhou, Y. J.; Lin, J. P.
  • Advanced Engineering Materials, Vol. 10, Issue 6, p. 534-538
  • DOI: 10.1002/adem.200700240

On single-phase status and segregation of an as-solidified septenary refractory high entropy alloy
journal, February 2017

  • Zhang, Boliang; Mu, Yang; Gao, M. C.
  • MRS Communications, Vol. 7, Issue 1
  • DOI: 10.1557/mrc.2017.7

Design of Refractory High-Entropy Alloys
journal, September 2015


Prediction of A2 to B2 Phase Transition in the High-Entropy Alloy Mo-Nb-Ta-W
journal, October 2013


Special quasirandom structures
journal, July 1990


Senary refractory high-entropy alloy Cr MoNbTaVW
journal, December 2015


Accelerated exploration of multi-principal element alloys with solid solution phases
journal, March 2015

  • Senkov, O. N.; Miller, J. D.; Miracle, D. B.
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms7529

Tetrahedron approximation of the cluster variation method for b.c.c. alloys
journal, January 1989


Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one
journal, November 2015


Atomic-size and lattice-distortion effects in newly developed high-entropy alloys with multiple principal elements
journal, September 2015