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:
-
- AECOM, Albany, OR (United States)
- Tennessee State Univ., Nashville, TN (United States)
- National Energy Technology Lab. (NETL), Albany, OR (United States)
- 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:
- 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. https://doi.org/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. https://doi.org/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},
number = 19,
volume = 32,
place = {United States},
year = {Thu Oct 12 00:00:00 EDT 2017},
month = {Thu Oct 12 00:00:00 EDT 2017}
}
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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
A geometric model for intrinsic residual strain and phase stability in high entropy alloys
journal, August 2015
- Ye, Y. F.; Liu, C. T.; Yang, Y.
- Acta Materialia, Vol. 94
Structural stability of NiCoFeCrAl high-entropy alloy from ab initio theory
journal, August 2013
- Tian, Fuyang; Delczeg, Lorand; Chen, Nanxian
- Physical Review B, Vol. 88, Issue 8
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Electronic properties of random alloys: Special quasirandom structures
journal, November 1990
- Wei, S. -H.; Ferreira, L. G.; Bernard, James E.
- Physical Review B, Vol. 42, Issue 15
A criterion for the formation of high entropy alloys based on lattice distortion
journal, April 2016
- Toda-Caraballo, I.; Rivera-Díaz-del-Castillo, P. E. J.
- Intermetallics, Vol. 71
Noble metal high entropy alloys
journal, January 2017
- Sohn, Sungwoo; Liu, Yanhui; Liu, Jingbei
- Scripta Materialia, Vol. 126
Computational Thermodynamics Aided High-Entropy Alloy Design
journal, June 2012
- Zhang, Chuan; Zhang, Fan; Chen, Shuanglin
- JOM, Vol. 64, Issue 7
Predicting the formation and stability of single phase high-entropy alloys
journal, February 2016
- King, D. J. M.; Middleburgh, S. C.; McGregor, A. G.
- Acta Materialia, Vol. 104
Accelerated exploration of multi-principal element alloys for structural applications
journal, September 2015
- Senkov, O. N.; Miller, J. D.; Miracle, D. B.
- Calphad, Vol. 50
Alloying effect on the elastic properties of refractory high-entropy alloys
journal, January 2017
- Tian, Li-Yun; Wang, Guisheng; Harris, Joshua S.
- Materials & Design, Vol. 114
NbTaV-(Ti,W) refractory high-entropy alloys: Experiments and modeling
journal, September 2016
- Yao, H. W.; Qiao, J. W.; Gao, M. C.
- Materials Science and Engineering: A, Vol. 674
Microstructures and properties of high-entropy alloys
journal, April 2014
- Zhang, Yong; Zuo, Ting Ting; Tang, Zhi
- Progress in Materials Science, Vol. 61
Design of high entropy alloys: A single-parameter thermodynamic rule
journal, July 2015
- Ye, Y. F.; Wang, Q.; Lu, J.
- Scripta Materialia, Vol. 104
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
Calculating elastic constants in high-entropy alloys using the coherent potential approximation: Current issues and errors
journal, January 2016
- Tian, Fuyang; Varga, Lajos Károly; Shen, Jiang
- Computational Materials Science, Vol. 111
Vibrational thermodynamics of materials
journal, May 2010
- Fultz, Brent
- Progress in Materials Science, Vol. 55, Issue 4
A new thermodynamic parameter to predict formation of solid solution or intermetallic phases in high entropy alloys
journal, February 2016
- Senkov, O. N.; Miracle, D. B.
- Journal of Alloys and Compounds, Vol. 658
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Searching for Next Single-Phase High-Entropy Alloy Compositions
journal, October 2013
- Gao, Michael; Alman, David
- Entropy, Vol. 15, Issue 12
An understanding of high entropy alloys from phase diagram calculations
journal, June 2014
- Zhang, F.; Zhang, C.; Chen, S. L.
- Calphad, Vol. 45
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
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
Phase selection rules for cast high entropy alloys: an overview
journal, February 2015
- Guo, S.
- Materials Science and Technology, Vol. 31, Issue 10
Guidelines in predicting phase formation of high-entropy alloys
journal, April 2014
- Zhang, Y.; Lu, Z. P.; Ma, S. G.
- MRS Communications, Vol. 4, Issue 2
MoNbTaV Medium-Entropy Alloy
journal, May 2016
- Yao, Hongwei; Qiao, Jun-Wei; Gao, Michael
- Entropy, Vol. 18, Issue 5
Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress
journal, February 2002
- Le Page, Yvon; Saxe, Paul
- Physical Review B, Vol. 65, Issue 10
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
The Thermo-Calc databank system
journal, April 1985
- Sundman, Bo; Jansson, Bo; Andersson, Jan-Olof
- Calphad, Vol. 9, Issue 2
Relationship between the widths of supercooled liquid regions and bond parameters of Mg-based bulk metallic glasses
journal, June 2003
- Fang, Shoushi; Xiao, Xueshan; Xia, Lei
- Journal of Non-Crystalline Solids, Vol. 321, Issue 1-2
Phase Selection in High-Entropy Alloys: From Nonequilibrium to Equilibrium
journal, April 2014
- Wang, Zhijun; Guo, Sheng; Liu, C. T.
- JOM, Vol. 66, Issue 10
Positive Vibrational Entropy of Chemical Ordering in FeV
journal, September 2011
- Muñoz, J. A.; Lucas, M. S.; Delaire, O.
- Physical Review Letters, Vol. 107, Issue 11
Electronic and thermodynamic criteria for the occurrence of high entropy alloys in metallic systems
journal, August 2014
- Poletti, M. G.; Battezzati, L.
- Acta Materialia, Vol. 75
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
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
Elastic and thermal properties of refractory high-entropy alloys from first-principles calculations
journal, February 2017
- Ge, Huijuan; Tian, Fuyang; Wang, Yang
- Computational Materials Science, Vol. 128
Phonon modes and vibrational entropy of mixing in Fe-Cr
journal, August 1995
- Fultz, B.; Anthony, L.; Robertson, J. L.
- Physical Review B, Vol. 52, Issue 5
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
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
A critical review of high entropy alloys and related concepts
journal, January 2017
- Miracle, D. B.; Senkov, O. N.
- Acta Materialia, Vol. 122
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
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
Design of Refractory High-Entropy Alloys
journal, September 2015
- Gao, M. C.; Carney, C. S.; Doğan, Ö. N.
- JOM, Vol. 67, Issue 11
Prediction of A2 to B2 Phase Transition in the High-Entropy Alloy Mo-Nb-Ta-W
journal, October 2013
- Huhn, William Paul; Widom, Michael
- JOM, Vol. 65, Issue 12
Special quasirandom structures
journal, July 1990
- Zunger, Alex; Wei, S.-H.; Ferreira, L. G.
- Physical Review Letters, Vol. 65, Issue 3, p. 353-356
Senary refractory high-entropy alloy Cr MoNbTaVW
journal, December 2015
- Zhang, B.; Gao, M. C.; Zhang, Y.
- Calphad, Vol. 51
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
Tetrahedron approximation of the cluster variation method for b.c.c. alloys
journal, January 1989
- Ackermann, H.; Inden, G.; Kikuchi, R.
- Acta Metallurgica, Vol. 37, Issue 1
Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one
journal, November 2015
- Ma, Duancheng; Grabowski, Blazej; Körmann, Fritz
- Acta Materialia, Vol. 100
Atomic-size and lattice-distortion effects in newly developed high-entropy alloys with multiple principal elements
journal, September 2015
- Wang, Zhijun; Qiu, Weifeng; Yang, Yong
- Intermetallics, Vol. 64
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020
- Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna
- Scientific Reports, Vol. 10, Issue 1
Hybrid Monte Carlo/Molecular Dynamics Simulation of a Refractory Metal High Entropy Alloy
text, January 2014
- Widom, Michael; Huhn, William Paul; Maiti, S.
- Carnegie Mellon University
Hybrid Monte Carlo/Molecular Dynamics Simulation of a Refractory Metal High Entropy Alloy
text, January 2014
- Widom, Michael; Huhn, William Paul; Maiti, S.
- Carnegie Mellon University
Prediction of A2 to B2 Phase Transition in the High Entropy Alloy MoNbTaW
text, January 2013
- Huhn, William Paul; Widom, Michael
- Carnegie Mellon University
Works referencing / citing this record:
Science and technology in high-entropy alloys
journal, January 2018
- Zhang, Weiran; Liaw, Peter K.; Zhang, Yong
- Science China Materials, Vol. 61, Issue 1
High-entropy ceramics
journal, February 2020
- Oses, Corey; Toher, Cormac; Curtarolo, Stefano
- Nature Reviews Materials, Vol. 5, Issue 4
Modeling the structure and thermodynamics of high-entropy alloys
journal, July 2018
- Widom, Michael
- Journal of Materials Research, Vol. 33, Issue 19
Elasticity of high-entropy alloys from ab initio theory
journal, August 2018
- Huang, Shuo; Tian, Fuyang; Vitos, Levente
- Journal of Materials Research, Vol. 33, Issue 19
Model interatomic potentials and lattice strain in a high-entropy alloy
journal, August 2018
- Farkas, Diana; Caro, Alfredo
- Journal of Materials Research, Vol. 33, Issue 19
High-entropy functional materials
journal, September 2018
- Gao, Michael C.; Miracle, Daniel B.; Maurice, David
- Journal of Materials Research, Vol. 33, Issue 19
Investigation on annealing strengthening effect of laser cladding Fe5Cr5Co5SiTiNbMoW high-entropy alloy coating
journal, September 2018
- Guo, Yaxiong; Liu, Qibin; Shang, Xiaojuan
- Journal of Materials Research, Vol. 33, Issue 19
Hexagonal close-packed high-entropy alloy formation under extreme processing conditions
journal, January 2019
- Devanathan, Ram; Jiang, Weilin; Kruska, Karen
- Journal of Materials Research, Vol. 34, Issue 5
High Entropy Alloys Mined From Binary Phase Diagrams
journal, October 2019
- Qi, Jie; Cheung, Andrew M.; Poon, S. Joseph
- Scientific Reports, Vol. 9, Issue 1