First-principles prediction of high-entropy-alloy stability

Feng, Rui; Liaw, Peter K.; Gao, Michael C.; Widom, Michael

doi:10.1038/s41524-017-0049-4

Title: First-principles prediction of high-entropy-alloy stability

Journal Article · Tue Nov 21 00:00:00 EST 2017 · npj Computational Materials

DOI:https://doi.org/10.1038/s41524-017-0049-4· OSTI ID:1482355

Feng, Rui ^[1]; Liaw, Peter K. ^[1]; Gao, Michael C. ^[2]; Widom, Michael ^[3]

Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering
National Energy Technology Lab. (NETL), Albany, OR (United States)
Carnegie Mellon Univ., Pittsburgh, PA (United States). Dept. of Physics

High entropy alloys (HEAs) are multicomponent compounds whose high configurational entropy allows them to solidify into a single phase, with a simple crystal lattice structure. Some HEAs exhibit desirable properties, such as high specific strength, ductility, and corrosion resistance, while challenging the scientist to make confident predictions in the face of multiple competing phases. We demonstrate phase stability in the multicomponent alloy system of Cr–Mo–Nb–V, for which some of its binary subsystems are subject to phase separation and complex intermetallic-phase formation. Our first-principles calculation of free energy predicts that the configurational entropy stabilizes a single body-centered cubic (BCC) phase from T = 1700 K up to melting, while precipitation of a complex intermetallic is favored at lower temperatures. We form the compound experimentally and confirm that it develops as a single BCC phase from the melt, but that it transforms reversibly at lower temperatures.

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Research Organization:: National Energy Technology Lab. (NETL), Albany, OR (United States); Carnegie Mellon Univ., Pittsburgh, PA (United States); Univ. of Tennessee, Knoxville, TN (United States); Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Fossil Energy (FE); National Science Foundation (NSF); US Army Research Office (ARO)

Grant/Contract Number:: FE0004000; SC0014506; DMR160149; DMR-1611180; W911NF-13-1-0438

OSTI ID:: 1482355

Journal Information:: npj Computational Materials, Vol. 3; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 62 works

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References (36)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Thermodynamics of concentrated solid solution alloys Gao, M. C.; Zhang, C.; Gao, P. Current Opinion in Solid State and Materials Science, Vol. 21, Issue 5 https://doi.org/10.1016/j.cossms.2017.08.001	journal	October 2017
First-Principles Determination of the Soft Mode in Cubic ${ZrO}_{2}$ Parlinski, K.; Li, Z. Q.; Kawazoe, Y. Physical Review Letters, Vol. 78, Issue 21 https://doi.org/10.1103/PhysRevLett.78.4063	journal	May 1997
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Microstructural development in equiatomic multicomponent alloys Cantor, B.; Chang, I. T. H.; Knight, P. Materials Science and Engineering: A, Vol. 375-377 https://doi.org/10.1016/j.msea.2003.10.257	journal	July 2004
Modeling of Ni–Cr–Mo based alloys: Part I—phase stability Turchi, P. E. A.; Kaufman, L.; Liu, Zi-Kui Calphad, Vol. 30, Issue 1 https://doi.org/10.1016/j.calphad.2005.10.003	journal	March 2006
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020
Entropy and Diffuse Scattering: Comparison of NbTiVZr and CrMoNbV Widom, Michael Carnegie Mellon University https://doi.org/10.1184/r1/6506759	text	January 2015
Hybrid Monte Carlo/Molecular Dynamics Simulation of a Refractory Metal High Entropy Alloy Widom, Michael; Huhn, William Paul; Maiti, S. Carnegie Mellon University https://doi.org/10.1184/r1/6506957	text	January 2014
Exceptional damage-tolerance of a medium-entropy alloy CrCoNi at cryogenic temperatures Gludovatz, Bernd; Hohenwarter, Anton; Thurston, Keli V. S. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms10602	journal	February 2016
Deviation from high-entropy configurations in the atomic distributions of a multi-principal-element alloy Santodonato, Louis J.; Zhang, Yang; Feygenson, Mikhail Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms6964	journal	January 2015
Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes Yeh, J.-W.; Chen, S.-K.; Lin, S.-J. Advanced Engineering Materials, Vol. 6, Issue 5, p. 299-303 https://doi.org/10.1002/adem.200300567	journal	May 2004
Design of Light-Weight High-Entropy Alloys Feng, Rui; Gao, Michael; Lee, Chanho Entropy, Vol. 18, Issue 9 https://doi.org/10.3390/e18090333	journal	September 2016
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Microstructures and properties of high-entropy alloys Zhang, Yong; Zuo, Ting Ting; Tang, Zhi Progress in Materials Science, Vol. 61 https://doi.org/10.1016/j.pmatsci.2013.10.001	journal	April 2014
A critical review of high entropy alloys and related concepts Miracle, D. B.; Senkov, O. N. Acta Materialia, Vol. 122 https://doi.org/10.1016/j.actamat.2016.08.081	journal	January 2017
Solid-Solution Phase Formation Rules for Multi-component Alloys Zhang, Y.; Zhou, Y. J.; Lin, J. P. Advanced Engineering Materials, Vol. 10, Issue 6, p. 534-538 https://doi.org/10.1002/adem.200700240	journal	June 2008
Automating first-principles phase diagram calculations Walle, A.; Ceder, G. Journal of Phase Equilibria, Vol. 23, Issue 4 https://doi.org/10.1361/105497102770331596	journal	August 2002
Hybrid Monte Carlo/Molecular Dynamics Simulation of a Refractory Metal High Entropy Alloy Widom, Michael; Huhn, William Paul; Maiti, S. Carnegie Mellon University https://doi.org/10.1184/r1/6506957.v1	text	January 2014
Hybrid Monte Carlo/Molecular Dynamics Simulation of a Refractory Metal High Entropy Alloy Widom, Michael; Huhn, W. P.; Maiti, S. Metallurgical and Materials Transactions A, Vol. 45, Issue 1 https://doi.org/10.1007/s11661-013-2000-8	journal	October 2013
Structural investigations of the Nb1−xSixT2 and Nb1−xAlxT2 (T  Cr, Mn, Fe, Co, Ni) systems Blav̌ina, v̌.; Trojko, R. Journal of the Less Common Metals, Vol. 119, Issue 2 https://doi.org/10.1016/0022-5088(86)90690-9	journal	May 1986
Vibrational thermodynamics of materials Fultz, Brent Progress in Materials Science, Vol. 55, Issue 4 https://doi.org/10.1016/j.pmatsci.2009.05.002	journal	May 2010
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets Chen, Ruyi; Cui, Qirui; Liao, Liyang Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23414-3	journal	May 2021
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Metastable high-entropy dual-phase alloys overcome the strength–ductility trade-off Li, Zhiming; Pradeep, Konda Gokuldoss; Deng, Yun Nature, Vol. 534, Issue 7606 https://doi.org/10.1038/nature17981	journal	May 2016
Entropy and Diffuse Scattering: Comparison of NbTiVZr and CrMoNbV Widom, Michael Metallurgical and Materials Transactions A, Vol. 47, Issue 7 https://doi.org/10.1007/s11661-015-3095-x	journal	September 2015
Microstructure and high-temperature deformation of the C15 NbCr ₂ -based Laves intermetallics in Nb–Cr–V alloy system Takasugi, T.; Yoshida, M.; Hanada, S. Journal of Materials Research, Vol. 10, Issue 10 https://doi.org/10.1557/JMR.1995.2463	journal	October 1995
Accelerated exploration of multi-principal element alloys with solid solution phases Senkov, O. N.; Miller, J. D.; Miracle, D. B. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms7529	journal	March 2015
A fracture-resistant high-entropy alloy for cryogenic applications Gludovatz, B.; Hohenwarter, A.; Catoor, D. Science, Vol. 345, Issue 6201 https://doi.org/10.1126/science.1254581	journal	September 2014
Entropy and Diffuse Scattering: Comparison of NbTiVZr and CrMoNbV Widom, Michael Carnegie Mellon University https://doi.org/10.1184/r1/6506759.v1	text	January 2015
First-principles study of binary bcc alloys using special quasirandom structures Jiang, Chao; Wolverton, C.; Sofo, Jorge Physical Review B, Vol. 69, Issue 21 https://doi.org/10.1103/physrevb.69.214202	journal	June 2004
Exceptional damage-tolerance of a medium-entropy alloy CrCoNi at cryogenic temperatures Gludovatz, Bernd; Hohenwarter, Anton; Thurston, Keli V. S. arXiv https://doi.org/10.48550/arxiv.1602.01155	text	January 2016
Mixed-up metals make for stronger, tougher, stretchier alloys Lim, XiaoZhi Nature, Vol. 533, Issue 7603 https://doi.org/10.1038/533306a	journal	May 2016
Calculated thermal properties of metals Moruzzi, V. L.; Janak, J. F.; Schwarz, K. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/physrevb.37.790	journal	January 1988
Controlling many-body states by the electric-field effect in a two-dimensional material Li, L. J.; O'Farrell, E. C. T.; Loh, K. P. Nature, Vol. 534, Issue 7607 https://doi.org/10.1038/nature18453	journal	June 2016
Enhancing radiation tolerance by controlling defect mobility and migration pathways in multicomponent single-phase alloys Lu, Chenyang; Niu, Liangliang; Chen, Nanjun Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms13564	journal	December 2016

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Robust cluster expansion of multicomponent systems using structured sparsity Leong, Zhidong; Tan, Teck Leong arXiv https://doi.org/10.48550/arxiv.1910.08086	text	January 2019
Modeling the structure and thermodynamics of high-entropy alloys Widom, Michael Journal of Materials Research, Vol. 33, Issue 19 https://doi.org/10.1557/jmr.2018.222	journal	July 2018
High-entropy functional materials Gao, Michael C.; Miracle, Daniel B.; Maurice, David Journal of Materials Research, Vol. 33, Issue 19 https://doi.org/10.1557/jmr.2018.323	journal	September 2018
High-entropy ceramics Oses, Corey; Toher, Cormac; Curtarolo, Stefano Nature Reviews Materials, Vol. 5, Issue 4 https://doi.org/10.1038/s41578-019-0170-8	journal	February 2020
Elasticity of high-entropy alloys from ab initio theory Huang, Shuo; Tian, Fuyang; Vitos, Levente Journal of Materials Research, Vol. 33, Issue 19 https://doi.org/10.1557/jmr.2018.237	journal	August 2018

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