Ta-Nb-Mo-W refractory high-entropy alloys: Anomalous ordering behavior and its intriguing electronic origin

Singh, Prashant; Smirnov, A. V.; Johnson, Duane D.

doi:10.1103/PhysRevMaterials.2.055004

Title: Ta-Nb-Mo-W refractory high-entropy alloys: Anomalous ordering behavior and its intriguing electronic origin

Journal Article · Thu May 31 00:00:00 EDT 2018 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.2.055004· OSTI ID:1439596

Singh, Prashant ^[1]; Smirnov, A. V. ^[1]; Johnson, Duane D. ^[1]

Ames Lab. and Iowa State Univ., Ames, IA (United States)

From electronic-structure-based thermodynamic linear response, we establish chemical ordering behavior in complex solid solutions versus how Gibbs' space is traversed—applying it on prototype refractory A2 Ta-Nb-Mo-W high-entropy alloys. Near ideal stoichiometry, this alloy has anomalous, intricate chemical ordering tendencies, with long-ranged chemical interactions that produce competing short-range order (SRO) with a crossover to spinodal segregation. This atypical SRO arises from canonical band behavior that, with alloying, creates features near the Fermi surface (well defined even with disorder) that change to simple commensurate SRO with (un)filling of these states. In conclusion, our results reveal how complexity and competing electronic effects control ordering in these alloys.

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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1439596

Alternate ID(s):: OSTI ID: 1439743

Report Number(s):: IS-J-9663; PRMHAR; TRN: US1900627

Journal Information:: Physical Review Materials, Vol. 2, Issue 5; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 33 works

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References (63)

Grain Boundary Strengthening in Alumina by Rare Earth Impurities Buban, J. P. Science, Vol. 311, Issue 5758 https://doi.org/10.1126/science.1119839	journal	January 2006
Local Structure and Short-Range Order in a NiCoCr Solid Solution Alloy Zhang, F. X.; Zhao, Shijun; Jin, Ke Physical Review Letters, Vol. 118, Issue 20 https://doi.org/10.1103/PhysRevLett.118.205501	journal	May 2017
High-Entropy Alloys with a Hexagonal Close-Packed Structure Designed by Equi-Atomic Alloy Strategy and Binary Phase Diagrams Takeuchi, Akira; Amiya, Kenji; Wada, Takeshi JOM, Vol. 66, Issue 10 https://doi.org/10.1007/s11837-014-1085-x	journal	July 2014
QCD NLO and EW NLO corrections to $t \bar{t} H$ production with top quark decays at hadron collider Zhang, Yu; Ma, Wen-Gan; Zhang, Ren-You Physics Letters B, Vol. 738 https://doi.org/10.1016/j.physletb.2014.09.022	journal	November 2014
High strength Fe–Mn–(Al, Si) TRIP/TWIP steels development — properties — application Grässel, O.; Krüger, L.; Frommeyer, G. International Journal of Plasticity, Vol. 16, Issue 10-11 https://doi.org/10.1016/S0749-6419(00)00015-2	journal	January 2000
Mechanical properties of Nb25Mo25Ta25W25 and V20Nb20Mo20Ta20W20 refractory high entropy alloys Senkov, O. N.; Wilks, G. B.; Scott, J. M. Intermetallics, Vol. 19, Issue 5 https://doi.org/10.1016/j.intermet.2011.01.004	journal	May 2011
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
Design of a novel Mn-based 1GPa duplex stainless TRIP steel with 60% ductility by a reduction of austenite stability Herrera, C.; Ponge, D.; Raabe, D. Acta Materialia, Vol. 59, Issue 11 https://doi.org/10.1016/j.actamat.2011.04.011	journal	June 2011
Refractory high-entropy alloys Senkov, O. N.; Wilks, G. B.; Miracle, D. B. Intermetallics, Vol. 18, Issue 9 https://doi.org/10.1016/j.intermet.2010.05.014	journal	September 2010
Design of a twinning-induced plasticity high entropy alloy Deng, Y.; Tasan, C. C.; Pradeep, K. G. Acta Materialia, Vol. 94 https://doi.org/10.1016/j.actamat.2015.04.014	journal	August 2015
Phase-Transformation Ductilization of Brittle High-Entropy Alloys via Metastability Engineering Huang, Hailong; Wu, Yuan; He, Junyang Advanced Materials, Vol. 29, Issue 30 https://doi.org/10.1002/adma.201701678	journal	June 2017
Sluggish diffusion in Co–Cr–Fe–Mn–Ni high-entropy alloys Tsai, K. -Y.; Tsai, M. -H.; Yeh, J. -W. Acta Materialia, Vol. 61, Issue 13 https://doi.org/10.1016/j.actamat.2013.04.058	journal	August 2013
Microstructure and room temperature properties of a high-entropy TaNbHfZrTi alloy Senkov, O. N.; Scott, J. M.; Senkova, S. V. Journal of Alloys and Compounds, Vol. 509, Issue 20 https://doi.org/10.1016/j.jallcom.2011.02.171	journal	May 2011
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
Inclusion of charge correlations in calculations of the energetics and electronic structure for random substitutional alloys Johnson, D. D.; Pinski, F. J. Physical Review B, Vol. 48, Issue 16 https://doi.org/10.1103/PhysRevB.48.11553	journal	October 1993
Phase stability in high entropy alloys: Formation of solid-solution phase or amorphous phase Guo, Sheng; Liu, C. T. Progress in Natural Science: Materials International, Vol. 21, Issue 6 https://doi.org/10.1016/S1002-0071(12)60080-X	journal	December 2011
High-Entropy Alloys: A Critical Review Tsai, Ming-Hung; Yeh, Jien-Wei Materials Research Letters, Vol. 2, Issue 3 https://doi.org/10.1080/21663831.2014.912690	journal	April 2014
Pitting corrosion of the high-entropy alloy Co1.5CrFeNi1.5Ti0.5Mo0.1 in chloride-containing sulphate solutions Chou, Y. L.; Wang, Y. C.; Yeh, J. W. Corrosion Science, Vol. 52, Issue 10 https://doi.org/10.1016/j.corsci.2010.06.025	journal	October 2010
Compositional short-range ordering in metallic alloys: Band-filling, charge-transfer, and size effects from a first-principles all-electron Landau-type theory Staunton, J. B.; Johnson, D. D.; Pinski, F. J. Physical Review B, Vol. 50, Issue 3 https://doi.org/10.1103/PhysRevB.50.1450	journal	July 1994
Phase stability of non-equiatomic CoCrFeMnNi high entropy alloys Ma, Duancheng; Yao, Mengji; Pradeep, K. G. Acta Materialia, Vol. 98 https://doi.org/10.1016/j.actamat.2015.07.030	journal	October 2015
Ultrastrong ductile and stable high-entropy alloys at small scales Zou, Yu; Ma, Huan; Spolenak, Ralph Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8748	journal	July 2015
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
Design of high-strength refractory complex solid-solution alloys Singh, Prashant; Sharma, Aayush; Smirnov, A. V. npj Computational Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41524-018-0072-0	journal	March 2018
The electronic structure of antiferromagnetic chromium Skriver, H. L. Journal of Physics F: Metal Physics, Vol. 11, Issue 1 https://doi.org/10.1088/0305-4608/11/1/013	journal	January 1981
Processing and properties of magnesium containing a dense uniform dispersion of nanoparticles Chen, Lian-Yi; Xu, Jia-Quan; Choi, Hongseok Nature, Vol. 528, Issue 7583 https://doi.org/10.1038/nature16445	journal	December 2015
Origins of compositional order in NiPt alloys Pinski, F. J.; Ginatempo, B.; Johnson, D. D. Physical Review Letters, Vol. 66, Issue 6 https://doi.org/10.1103/PhysRevLett.66.766	journal	February 1991
Hexagonal High-entropy Alloys Feuerbacher, Michael; Heidelmann, Markus; Thomas, Carsten Materials Research Letters, Vol. 3, Issue 1 https://doi.org/10.1080/21663831.2014.951493	journal	August 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
Atomic short-range order and incipient long-range order in high-entropy alloys Singh, Prashant; Smirnov, A. V.; Johnson, D. D. Physical Review B, Vol. 91, Issue 22 https://doi.org/10.1103/PhysRevB.91.224204	journal	June 2015
Atomistic clustering-ordering and high-strain deformation of an Al0.1CrCoFeNi high-entropy alloy Sharma, Aayush; Singh, Prashant; Johnson, Duane D. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep31028	journal	August 2016
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
Concentration Waves and Fermi Surfaces in Random Metallic Alloys Gyorffy, B. L.; Stocks, G. M. Physical Review Letters, Vol. 50, Issue 5 https://doi.org/10.1103/PhysRevLett.50.374	journal	January 1983
Microstructure and wear behavior of AlxCo1.5CrFeNi1.5Tiy high-entropy alloys Chuang, Ming-Hao; Tsai, Ming-Hung; Wang, Woei-Ren Acta Materialia, Vol. 59, Issue 16 https://doi.org/10.1016/j.actamat.2011.06.041	journal	September 2011
Fermi surface of paramagnetic and antiferromagnetic chromium Fry, J. L.; Brener, N. E.; Laurent, D. G. Journal of Applied Physics, Vol. 52, Issue 3 https://doi.org/10.1063/1.329630	journal	March 1981
Shape memory behavior of Ti–Ta and its potential as a high-temperature shape memory alloy Buenconsejo, Pio John S.; Kim, Hee Young; Hosoda, Hideki Acta Materialia, Vol. 57, Issue 4 https://doi.org/10.1016/j.actamat.2008.10.041	journal	February 2009
Discovery of a Superconducting High-Entropy Alloy Koželj, P.; Vrtnik, S.; Jelen, A. Physical Review Letters, Vol. 113, Issue 10 https://doi.org/10.1103/PhysRevLett.113.107001	journal	September 2014
Density-Functional Theory for Random Alloys: Total Energy within the Coherent-Potential Approximation Johnson, D. D.; Nicholson, D. M.; Pinski, F. J. Physical Review Letters, Vol. 56, Issue 19 https://doi.org/10.1103/PhysRevLett.56.2088	journal	May 1986
van Hove Singularity Induced $L 1_{1}$ Ordering in CuPt Clark, J. F.; Pinski, F. J.; Johnson, D. D. Physical Review Letters, Vol. 74, Issue 16 https://doi.org/10.1103/PhysRevLett.74.3225	journal	April 1995
The conflicts between strength and toughness Ritchie, Robert O. Nature Materials, Vol. 10, Issue 11 https://doi.org/10.1038/nmat3115	journal	October 2011
X‐Ray Measurement of Short‐Range Order in Cu ₃ Au Moss, S. C. Journal of Applied Physics, Vol. 35, Issue 12 https://doi.org/10.1063/1.1713268	journal	December 1964
A novel, single phase, non-equiatomic FeMnNiCoCr high-entropy alloy with exceptional phase stability and tensile ductility Yao, M. J.; Pradeep, K. G.; Tasan, C. C. Scripta Materialia, Vol. 72-73 https://doi.org/10.1016/j.scriptamat.2013.09.030	journal	February 2014
Criteria for Predicting the Formation of Single-Phase High-Entropy Alloys Troparevsky, M. Claudia; Morris, James R.; Kent, Paul R. C. Physical Review X, Vol. 5, Issue 1 https://doi.org/10.1103/PhysRevX.5.011041	journal	March 2015
Mechanical properties of low-density, refractory multi-principal element alloys of the Cr–Nb–Ti–V–Zr system Senkov, O. N.; Senkova, S. V.; Miracle, D. B. Materials Science and Engineering: A, Vol. 565 https://doi.org/10.1016/j.msea.2012.12.018	journal	March 2013
Long-ranged interactions in bcc NbMoTaW high-entropy alloys Körmann, Fritz; Ruban, Andrei V.; Sluiter, Marcel H. F. Materials Research Letters, Vol. 5, Issue 1 https://doi.org/10.1080/21663831.2016.1198837	journal	July 2016
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
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
Commensurate and Incommensurate Ordering Tendencies in the Ternary fcc Cu-Ni-Zn System Althoff, J. D.; Johnson, D. D.; Pinski, F. J. Physical Review Letters, Vol. 74, Issue 1 https://doi.org/10.1103/PhysRevLett.74.138	journal	January 1995
Prediction of A2 to B2 Phase Transition in the High-Entropy Alloy Mo-Nb-Ta-W Huhn, William Paul; Widom, Michael JOM, Vol. 65, Issue 12 https://doi.org/10.1007/s11837-013-0772-3	journal	October 2013
Revealing the strain-hardening behavior of twinning-induced plasticity steels: Theory, simulations, experiments Steinmetz, David R.; Jäpel, Tom; Wietbrock, Burkhard Acta Materialia, Vol. 61, Issue 2 https://doi.org/10.1016/j.actamat.2012.09.064	journal	January 2013
Diffusion barrier properties of AlMoNbSiTaTiVZr high-entropy alloy layer between copper and silicon Tsai, Ming-Hung; Yeh, Jien-Wei; Gan, Jon-Yiew Thin Solid Films, Vol. 516, Issue 16 https://doi.org/10.1016/j.tsf.2007.07.109	journal	June 2008
First-principles all-electron theory of atomic short-range ordering in metallic alloys: D $0_{22}$ - versus L $1_{2}$ -like correlations Johnson, D. D.; Staunton, J. B.; Pinski, F. J. Physical Review B, Vol. 50, Issue 3 https://doi.org/10.1103/PhysRevB.50.1473	journal	July 1994
Topologically correct phase boundaries and transition temperatures for Ising Hamiltonians via self-consistent coarse-grained cluster-lattice models Tan, Teck L.; Johnson, D. D. Physical Review B, Vol. 83, Issue 14 https://doi.org/10.1103/PhysRevB.83.144427	journal	April 2011
Fatigue behavior of Al0.5CoCrCuFeNi high entropy alloys Hemphill, M. A.; Yuan, T.; Wang, G. Y. Acta Materialia, Vol. 60, Issue 16 https://doi.org/10.1016/j.actamat.2012.06.046	journal	September 2012
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
The nature of the liquid-vapour interface and other topics in the statistical mechanics of non-uniform, classical fluids Evans, R. Advances in Physics, Vol. 28, Issue 2 https://doi.org/10.1080/00018737900101365	journal	April 1979
Investigation of early stage deformation mechanisms in a metastable β titanium alloy showing combined twinning-induced plasticity and transformation-induced plasticity effects Sun, F.; Zhang, J. Y.; Marteleur, M. Acta Materialia, Vol. 61, Issue 17 https://doi.org/10.1016/j.actamat.2013.07.019	journal	October 2013
On the design of new β-metastable titanium alloys with improved work hardening rate thanks to simultaneous TRIP and TWIP effects Marteleur, Matthieu; Sun, Fan; Gloriant, Thierry Scripta Materialia, Vol. 66, Issue 10 https://doi.org/10.1016/j.scriptamat.2012.01.049	journal	May 2012
Bulk Metallic Glass Composites with Transformation-Mediated Work-Hardening and Ductility Wu, Yuan; Xiao, Yuehua; Chen, Guoliang Advanced Materials, Vol. 22, Issue 25 https://doi.org/10.1002/adma.201000482	journal	April 2010
Ultrastrong ductile and stable high-entropy alloys at small scales Zou, Yu; Ma, Huan; Spolenak, Ralph ETH Zurich https://doi.org/10.3929/ethz-b-000103476	text	January 2015
High-Entropy Alloys: A Critical Review Tsai, Ming-Hung; Yeh, Jien-Wei Taylor & Francis https://doi.org/10.6084/m9.figshare.1009576	text	January 2014
Prediction of A2 to B2 Phase Transition in the High Entropy Alloy MoNbTaW Huhn, William Paul; Widom, Michael Carnegie Mellon University https://doi.org/10.1184/r1/6507926	text	January 2013
High-Entropy Alloys: A Critical Review Tsai, Ming-Hung; Yeh, Jien-Wei Taylor & Francis https://doi.org/10.6084/m9.figshare.1009576.v2	text	January 2014
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

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