Tunable stacking fault energies by tailoring local chemical order in CrCoNi medium-entropy alloys

Ding, Jun; Yu, Qin; Asta, Mark; Ritchie, Robert O.

doi:10.1073/pnas.1808660115

Tunable stacking fault energies by tailoring local chemical order in CrCoNi medium-entropy alloys

Journal Article · Mon Aug 20 00:00:00 EDT 2018 · Proceedings of the National Academy of Sciences of the United States of America

DOI:https://doi.org/10.1073/pnas.1808660115· OSTI ID:1543914

^[1]; Yu, Qin ^[1]; Asta, Mark ^[2]; ^[2]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)

High-entropy alloys (HEAs) are an intriguing new class of metallic materials due to their unique mechanical behavior. Achieving a detailed understanding of structure–property relationships in these materials has been challenged by the compositional disorder that underlies their unique mechanical behavior. Accordingly, in this work, we employ first-principles calculations to investigate the nature of local chemical order and establish its relationship to the intrinsic and extrinsic stacking fault energy (SFE) in CrCoNi medium-entropy solid-solution alloys, whose combination of strength, ductility, and toughness properties approaches the best on record. We find that the average intrinsic and extrinsic SFE are both highly tunable, with values ranging from –43 to 30 mJ•m^–2and from –28 to 66 mJ•m^–2, respectively, as the degree of local chemical order increases. The state of local ordering also strongly correlates with the energy difference between the face-centered cubic (fcc) and hexagonal close-packed (hcp) phases, which affects the occurrence of transformation-induced plasticity. Here, this theoretical study demonstrates that chemical short-range order is thermodynamically favored in HEAs and can be tuned to affect the mechanical behavior of these alloys. It thus addresses the pressing need to establish robust processing–structure–property relationships to guide the science-based design of new HEAs with targeted mechanical behavior.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1543914

Journal Information:: Proceedings of the National Academy of Sciences of the United States of America, Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Issue: 36 Vol. 115; ISSN 0027-8424

Publisher:: National Academy of Sciences, Washington, DC (United States)Copyright Statement

Country of Publication:: United States

Language:: English

References (48)

Microstructure evolution and critical stress for twinning in the CrMnFeCoNi high-entropy alloy Laplanche, G.; Kostka, A.; Horst, O. M. Acta Materialia, Vol. 118 https://doi.org/10.1016/j.actamat.2016.07.038	journal	October 2016
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
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
Magnetically-driven phase transformation strengthening in high entropy alloys Niu, Changning; LaRosa, Carlyn R.; Miao, Jiashi Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-03846-0	journal	April 2018
Mechanism of Radiation Damage Reduction in Equiatomic Multicomponent Single Phase Alloys Granberg, F.; Nordlund, K.; Ullah, Mohammad W. Physical Review Letters, Vol. 116, Issue 13 https://doi.org/10.1103/physrevlett.116.135504	journal	April 2016
Special quasirandom structures Zunger, Alex; Wei, S.-H.; Ferreira, L. G. Physical Review Letters, Vol. 65, Issue 3, p. 353-356 https://doi.org/10.1103/physrevlett.65.353	journal	July 1990
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
Hybrid Monte Carlo/molecular dynamics simulation of a refractory metal high entropy alloy Widom, Michael; Huhn, William Paul; Maiti, Soumyadipta arXiv https://doi.org/10.48550/arxiv.1304.7800	text	January 2013
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
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
Atomic-scale compositional characterization of a nanocrystalline AlCrCuFeNiZn high-entropy alloy using atom probe tomography Pradeep, K. G.; Wanderka, N.; Choi, P. Acta Materialia, Vol. 61, Issue 12 https://doi.org/10.1016/j.actamat.2013.04.059	journal	July 2013
Atomic-scale properties of Ni-based FCC ternary, and quaternary alloys Tamm, Artur; Aabloo, Alvo; Klintenberg, Mattias Acta Materialia, Vol. 99 https://doi.org/10.1016/j.actamat.2015.08.015	journal	October 2015
Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one Ma, Duancheng; Grabowski, Blazej; Körmann, Fritz Acta Materialia, Vol. 100 https://doi.org/10.1016/j.actamat.2015.08.050	journal	November 2015
Atomic-scale characterization and modeling of 60° dislocations in a high-entropy alloy Smith, T. M.; Hooshmand, M. S.; Esser, B. D. Acta Materialia, Vol. 110 https://doi.org/10.1016/j.actamat.2016.03.045	journal	May 2016
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
Dislocation cross-slip in fcc solid solution alloys Nöhring, Wolfram Georg; Curtin, W. A. Acta Materialia, Vol. 128 https://doi.org/10.1016/j.actamat.2017.02.027	journal	April 2017
Reasons for the superior mechanical properties of medium-entropy CrCoNi compared to high-entropy CrMnFeCoNi Laplanche, G.; Kostka, A.; Reinhart, C. Acta Materialia, Vol. 128 https://doi.org/10.1016/j.actamat.2017.02.036	journal	April 2017
The evolution of the deformation substructure in a Ni-Co-Cr equiatomic solid solution alloy Miao, J.; Slone, C. E.; Smith, T. M. Acta Materialia, Vol. 132 https://doi.org/10.1016/j.actamat.2017.04.033	journal	June 2017
Stacking fault energies of face-centered cubic concentrated solid solution alloys Zhao, Shijun; Stocks, G. Malcolm; Zhang, Yanwen Acta Materialia, Vol. 134 https://doi.org/10.1016/j.actamat.2017.05.001	journal	August 2017
Critical stress for twinning nucleation in CrCoNi-based medium and high entropy alloys Huang, He; Li, Xiaoqing; Dong, Zhihua Acta Materialia, Vol. 149 https://doi.org/10.1016/j.actamat.2018.02.037	journal	May 2018
Tailoring structural inhomogeneities in metallic glasses to enable tensile ductility at room temperature Ma, E.; Ding, J. Materials Today, Vol. 19, Issue 10 https://doi.org/10.1016/j.mattod.2016.04.001	journal	December 2016
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
On deformation behavior of Fe-Mn based structural alloys Chowdhury, Piyas; Canadinc, Demircan; Sehitoglu, Huseyin Materials Science and Engineering: R: Reports, Vol. 122 https://doi.org/10.1016/j.mser.2017.09.002	journal	December 2017
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
The origin of negative stacking fault energies and nano-twin formation in face-centered cubic high entropy alloys Zhang, Y. H.; Zhuang, Y.; Hu, A. Scripta Materialia, Vol. 130 https://doi.org/10.1016/j.scriptamat.2016.11.014	journal	March 2017
Chemical short-range orders and the induced structural transition in high-entropy alloys Ma, Yue; Wang, Qing; Li, Chunling Scripta Materialia, Vol. 144 https://doi.org/10.1016/j.scriptamat.2017.09.049	journal	February 2018
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
Nanoscale origins of the damage tolerance of the high-entropy alloy CrMnFeCoNi Zhang, ZiJiao; Mao, M. M.; Wang, Jiangwei Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms10143	journal	December 2015
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
Dislocation mechanisms and 3D twin architectures generate exceptional strength-ductility-toughness combination in CrCoNi medium-entropy alloy Zhang, Zijiao; Sheng, Hongwei; Wang, Zhangjie Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms14390	journal	February 2017
Polymorphism in a high-entropy alloy Zhang, Fei; Wu, Yuan; Lou, Hongbo Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms15687	journal	June 2017
Influence of chemical disorder on energy dissipation and defect evolution in concentrated solid solution alloys Zhang, Yanwen; Stocks, G. Malcolm; Jin, Ke Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9736	journal	October 2015
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
Strain mapping at nanometer resolution using advanced nano-beam electron diffraction Ozdol, V. B.; Gammer, C.; Jin, X. G. Applied Physics Letters, Vol. 106, Issue 25 https://doi.org/10.1063/1.4922994	journal	June 2015
High-entropy alloys: a critical assessment of their founding principles and future prospects Pickering, E. J.; Jones, N. G. International Materials Reviews, Vol. 61, Issue 3 https://doi.org/10.1080/09506608.2016.1180020	journal	April 2016
Monte Carlo sampling methods using Markov chains and their applications Hastings, W. K. Biometrika, Vol. 57, Issue 1 https://doi.org/10.1093/biomet/57.1.97	journal	April 1970
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
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
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
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
Mechanism of Radiation Damage Reduction in Equiatomic Multicomponent Single Phase Alloys Granberg, F.; Nordlund, K.; Ullah, Mohammad W. Physical Review Letters, Vol. 116, Issue 13 https://doi.org/10.1103/PhysRevLett.116.135504	journal	April 2016
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
Special quasirandom structures Zunger, Alex; Wei, S.-H.; Ferreira, L. G. Physical Review Letters, Vol. 65, Issue 3, p. 353-356 https://doi.org/10.1103/PhysRevLett.65.353	journal	July 1990
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
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
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
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

Cited By (24)

Yield strength and misfit volumes of NiCoCr and implications for short-range-order Yin, Binglun; Yoshida, Shuhei; Tsuji, Nobuhiro Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-16083-1	journal	May 2020
Temperature Effect on Stacking Fault Energy and Deformation Mechanisms in Titanium and Titanium-aluminium Alloy Zhao, Beikai; Huang, Peng; Zhang, Libo Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-60013-6	journal	February 2020
Semiconducting SiGeSn high-entropy alloy: A density functional theory study Wang, Duo; Liu, Lei; Huang, Wenjiang Journal of Applied Physics, Vol. 126, Issue 22 https://doi.org/10.1063/1.5135324	journal	December 2019
Dislocation plasticity in FeCoCrMnNi high-entropy alloy: quantitative insights from in situ transmission electron microscopy deformation Lee, Subin; Duarte, María Jazmin; Feuerbacher, Michael Materials Research Letters, Vol. 8, Issue 6 https://doi.org/10.1080/21663831.2020.1741469	journal	April 2020
Direct imaging of short-range order and its impact on deformation in Ti-6Al Zhang, Ruopeng; Zhao, Shiteng; Ophus, Colin Science Advances, Vol. 5, Issue 12 https://doi.org/10.1126/sciadv.aax2799	journal	December 2019
Cooperative deformation in high-entropy alloys at ultralow temperatures Naeem, Muhammad; He, Haiyan; Zhang, Fan Science Advances, Vol. 6, Issue 13 https://doi.org/10.1126/sciadv.aax4002	journal	March 2020
Generalized Stacking Fault Energy of Al-Doped CrMnFeCoNi High-Entropy Alloy Sun, Xun; Zhang, Hualei; Li, Wei Nanomaterials, Vol. 10, Issue 1 https://doi.org/10.3390/nano10010059	journal	December 2019
Strengthening in multi-principal element alloys with local-chemical-order roughened dislocation pathways Li, Qing-Jie; Sheng, Howard; Ma, Evan arXiv https://doi.org/10.48550/arxiv.1904.07681	text	January 2019
Chemical complexity in high entropy alloys: A pair-interaction perspective Liu, Xianglin; Zhang, Jiaxin; Bi, Sirui arXiv https://doi.org/10.48550/arxiv.1907.10223	preprint	January 2019
Theory of transformation-mediated twinning Lu, Song; Sun, Xun; An, Xianghai arXiv https://doi.org/10.48550/arxiv.1910.11748	preprint	January 2019
Complex Strengthening Mechanisms in the NbMoTaW Multi-Principal Element Alloy Li, Xiang-Guo; Chen, Chi; Zheng, Hui arXiv https://doi.org/10.48550/arxiv.1912.01789	preprint	January 2019
On-lattice voxelated convolutional neural networks for prediction of phase diagrams and diffusion barriers in cubic alloys Taheri-Mousavi, Seyedeh Mohadeseh; Moeini-Ardakani, Seyed Sina; Penny, Ryan W. arXiv https://doi.org/10.48550/arxiv.2103.02638	preprint	January 2021
Grain boundary structure in high-entropy alloys Farkas, Diana Journal of Materials Science, Vol. 55, Issue 22 https://doi.org/10.1007/s10853-020-04387-y	journal	January 2020
Critical Review of Chemical Complexity Effect on Local Structure of Multi-principal-Element Alloys Tong, Yang; Zhang, Fuxiang JOM, Vol. 71, Issue 10 https://doi.org/10.1007/s11837-019-03705-3	journal	August 2019
Strengthening in multi-principal element alloys with local-chemical-order roughened dislocation pathways Li, Qing-Jie; Sheng, Howard; Ma, Evan Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-11464-7	journal	August 2019
Tailoring heterogeneities in high-entropy alloys to promote strength–ductility synergy Ma, Evan; Wu, Xiaolei Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-13311-1	journal	December 2019
Tuning element distribution, structure and properties by composition in high-entropy alloys Ding, Qingqing; Zhang, Yin; Chen, Xiao Nature, Vol. 574, Issue 7777 https://doi.org/10.1038/s41586-019-1617-1	journal	October 2019
Melts of CrCoNi-based high-entropy alloys: Atomic diffusion and electronic/atomic structure from ab initio simulation Ding, Jun; Asta, Mark; Ritchie, Robert O. Applied Physics Letters, Vol. 113, Issue 11 https://doi.org/10.1063/1.5045216	journal	September 2018
Plastic deformation transition in FeCrCoNiAl x high-entropy alloys Huang, Shuo; Li, Wei; Holmström, Erik Materials Research Letters, Vol. 7, Issue 11 https://doi.org/10.1080/21663831.2019.1644683	journal	July 2019
Ab initio -informed phase-field modeling of dislocation core structures in equal-molar CoNiRu multi-principal element alloys Su, Yanqing; Xu, Shuozhi; Beyerlein, Irene J. Modelling and Simulation in Materials Science and Engineering, Vol. 27, Issue 8 https://doi.org/10.1088/1361-651x/ab3b62	journal	August 2019
An optimized random structures generator governed by chemical short-range order for multi-component solid solutions Yu, Peijun; Chou, Jyh-Pin; Lo, Yu-Chieh Modelling and Simulation in Materials Science and Engineering, Vol. 27, Issue 8 https://doi.org/10.1088/1361-651x/ab435c	journal	September 2019
Impact of interstitial C on phase stability and stacking-fault energy of the CrMnFeCoNi high-entropy alloy Ikeda, Yuji; Tanaka, Isao; Neugebauer, Jörg Physical Review Materials, Vol. 3, Issue 11 https://doi.org/10.1103/physrevmaterials.3.113603	journal	November 2019
Impact of Chemical Fluctuations on Stacking Fault Energies of CrCoNi and CrMnFeCoNi High Entropy Alloys from First Principles Ikeda, Yuji; Körmann, Fritz; Tanaka, Isao Entropy, Vol. 20, Issue 9 https://doi.org/10.3390/e20090655	journal	August 2018
Influence of Ti on the Tensile Properties of the High-Strength Powder Metallurgy High Entropy Alloys Moravcik, Igor; Gamanov, Stepan; Moravcikova-Gouvea, Larissa Materials, Vol. 13, Issue 3 https://doi.org/10.3390/ma13030578	journal	January 2020

Similar Records

Towards stacking fault energy engineering in FCC high entropy alloys

Journal Article · Wed Nov 17 19:00:00 EST 2021 · Acta Materialia · OSTI ID:1833537

Stacking fault energies of face-centered cubic concentrated solid solution alloys

Journal Article · Wed Jun 21 20:00:00 EDT 2017 · Acta Materialia · OSTI ID:1366415

Rejuvenation as the origin of planar defects in the CrCoNi medium entropy alloy

Journal Article · Thu Feb 15 19:00:00 EST 2024 · Nature Communications · OSTI ID:2305771

Related Subjects

36 MATERIALS SCIENCE
Other Topics
Science & Technology
local chemical order
medium-entropy alloys
stacking fault energy
transformation-induced plasticity

Tunable stacking fault energies by tailoring local chemical order in CrCoNi medium-entropy alloys

Citation Formats

References (48)

Cited By (24)

Similar Records

Related Subjects