Theory-guided design of high-entropy alloys with enhanced strength-ductility synergy
Abstract
Abstract Metallic alloys have played essential roles in human civilization due to their balanced strength and ductility. Metastable phases and twins have been introduced to overcome the strength-ductility tradeoff in face-centered cubic (FCC) high-entropy alloys (HEAs). However, there is still a lack of quantifiable mechanisms to predict good combinations of the two mechanical properties. Here we propose a possible mechanism based on the parameter κ, the ratio of short-ranged interactions between closed-pack planes. It promotes the formation of various nanoscale stacking sequences and enhances the work-hardening ability of the alloys. Guided by the theory, we successfully designed HEAs with enhanced strength and ductility compared with other extensively studied CoCrNi-based systems. Our results not only offer a physical picture of the strengthening effects but can also be used as a practical design principle to enhance the strength-ductility synergy in HEAs.
- Publication Date:
- Research Org.:
- National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Fossil Energy (FE); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)
- OSTI Identifier:
- 1972247
- Alternate Identifier(s):
- OSTI ID: 1988288
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Published Article
- Journal Name:
- Nature Communications
- Additional Journal Information:
- Journal Name: Nature Communications Journal Volume: 14 Journal Issue: 1; Journal ID: ISSN 2041-1723
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United Kingdom
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; mechanical properties; metals and alloys
Citation Formats
Pei, Zongrui, Zhao, Shiteng, Detrois, Martin, Jablonski, Paul D., Hawk, Jeffrey A., Alman, David E., Asta, Mark, Minor, Andrew M., and Gao, Michael C. Theory-guided design of high-entropy alloys with enhanced strength-ductility synergy. United Kingdom: N. p., 2023.
Web. doi:10.1038/s41467-023-38111-6.
Pei, Zongrui, Zhao, Shiteng, Detrois, Martin, Jablonski, Paul D., Hawk, Jeffrey A., Alman, David E., Asta, Mark, Minor, Andrew M., & Gao, Michael C. Theory-guided design of high-entropy alloys with enhanced strength-ductility synergy. United Kingdom. https://doi.org/10.1038/s41467-023-38111-6
Pei, Zongrui, Zhao, Shiteng, Detrois, Martin, Jablonski, Paul D., Hawk, Jeffrey A., Alman, David E., Asta, Mark, Minor, Andrew M., and Gao, Michael C. Tue .
"Theory-guided design of high-entropy alloys with enhanced strength-ductility synergy". United Kingdom. https://doi.org/10.1038/s41467-023-38111-6.
@article{osti_1972247,
title = {Theory-guided design of high-entropy alloys with enhanced strength-ductility synergy},
author = {Pei, Zongrui and Zhao, Shiteng and Detrois, Martin and Jablonski, Paul D. and Hawk, Jeffrey A. and Alman, David E. and Asta, Mark and Minor, Andrew M. and Gao, Michael C.},
abstractNote = {Abstract Metallic alloys have played essential roles in human civilization due to their balanced strength and ductility. Metastable phases and twins have been introduced to overcome the strength-ductility tradeoff in face-centered cubic (FCC) high-entropy alloys (HEAs). However, there is still a lack of quantifiable mechanisms to predict good combinations of the two mechanical properties. Here we propose a possible mechanism based on the parameter κ, the ratio of short-ranged interactions between closed-pack planes. It promotes the formation of various nanoscale stacking sequences and enhances the work-hardening ability of the alloys. Guided by the theory, we successfully designed HEAs with enhanced strength and ductility compared with other extensively studied CoCrNi-based systems. Our results not only offer a physical picture of the strengthening effects but can also be used as a practical design principle to enhance the strength-ductility synergy in HEAs.},
doi = {10.1038/s41467-023-38111-6},
journal = {Nature Communications},
number = 1,
volume = 14,
place = {United Kingdom},
year = {Tue May 02 00:00:00 EDT 2023},
month = {Tue May 02 00:00:00 EDT 2023}
}
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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
Cooperative deformation in high-entropy alloys at ultralow temperatures
journal, March 2020
- Naeem, Muhammad; He, Haiyan; Zhang, Fan
- Science Advances, Vol. 6, Issue 13
Dislocation Mean Free Paths and Strain Hardening of Crystals
journal, June 2008
- Devincre, B.; Hoc, T.; Kubin, L.
- Science, Vol. 320, Issue 5884
Hidden Effects of Negative Stacking Fault Energies in Complex Concentrated Alloys
journal, June 2021
- Pei, Zongrui; Dutta, Biswanath; Körmann, Fritz
- Physical Review Letters, Vol. 126, Issue 25
Stacking Characteristics of Close Packed Materials
journal, November 2017
- Loach, Christian H.; Ackland, Graeme J.
- Physical Review Letters, Vol. 119, Issue 20
An overview of modeling the stacking faults in lightweight and high-entropy alloys: Theory and application
journal, November 2018
- Pei, Zongrui
- Materials Science and Engineering: A, Vol. 737
Ultrastrong Medium-Entropy Single-Phase Alloys Designed via Severe Lattice Distortion
journal, December 2018
- Sohn, Seok Su; Kwiatkowski da Silva, Alisson; Ikeda, Yuji
- Advanced Materials, Vol. 31, Issue 8
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
The relation between ductility and stacking fault energies in Mg and Mg–Y alloys
journal, April 2012
- Sandlöbes, S.; Friák, M.; Zaefferer, S.
- Acta Materialia, Vol. 60, Issue 6-7
Microstructural development in equiatomic multicomponent alloys
journal, July 2004
- Cantor, B.; Chang, I. T. H.; Knight, P.
- Materials Science and Engineering: A, Vol. 375-377
Temperature dependence of the mechanical properties of equiatomic solid solution alloys with face-centered cubic crystal structures
journal, December 2014
- Wu, Z.; Bei, H.; Pharr, G. M.
- Acta Materialia, Vol. 81
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
Theory of strengthening in fcc high entropy alloys
journal, October 2016
- Varvenne, Céline; Luque, Aitor; Curtin, William A.
- Acta Materialia, Vol. 118
Strong and ductile steel via high dislocation density and heterogeneous nano/ultrafine grains
journal, June 2019
- Niu, Gang; Tang, Qibo; Zurob, Hatem S.
- Materials Science and Engineering: A, Vol. 759
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
Short-range order and its impact on the CrCoNi medium-entropy alloy
journal, May 2020
- Zhang, Ruopeng; Zhao, Shiteng; Ding, Jun
- Nature, Vol. 581, Issue 7808
Microstructures and properties of high-entropy alloys
journal, April 2014
- Zhang, Yong; Zuo, Ting Ting; Tang, Zhi
- Progress in Materials Science, Vol. 61
Shape-preserving machining produces gradient nanolaminate medium entropy alloys with high strain hardening capability
journal, May 2019
- Guo, Wei; Pei, Zongrui; Sang, Xiahan
- Acta Materialia, Vol. 170
Inhomogeneous Electron Gas
journal, November 1964
- Hohenberg, P.; Kohn, W.
- Physical Review, Vol. 136, Issue 3B, p. B864-B871
Ductility improvement of Mg alloys by solid solution: Ab initio modeling, synthesis and mechanical properties
journal, May 2014
- Sandlöbes, S.; Pei, Z.; Friák, M.
- Acta Materialia, Vol. 70
High-entropy alloys
journal, June 2019
- George, Easo P.; Raabe, Dierk; Ritchie, Robert O.
- Nature Reviews Materials, Vol. 4, Issue 8
Modelling solid solution hardening in high entropy alloys
journal, February 2015
- Toda-Caraballo, Isaac; Rivera-Díaz-del-Castillo, Pedro E. J.
- Acta Materialia, Vol. 85
Nanoscale origins of the damage tolerance of the high-entropy alloy CrMnFeCoNi
journal, December 2015
- Zhang, ZiJiao; Mao, M. M.; Wang, Jiangwei
- Nature Communications, Vol. 6, Issue 1
Metastable high-entropy dual-phase alloys overcome the strength–ductility trade-off
journal, May 2016
- Li, Zhiming; Pradeep, Konda Gokuldoss; Deng, Yun
- Nature, Vol. 534, Issue 7606
Tensile properties of low-stacking fault energy high-entropy alloys
journal, June 2015
- Zaddach, A. J.; Scattergood, R. O.; Koch, C. C.
- Materials Science and Engineering: A, Vol. 636
The ANNNI model — Theoretical analysis and experimental application
journal, November 1988
- Selke, W.
- Physics Reports, Vol. 170, Issue 4
The origins of high hardening and low ductility in magnesium
journal, September 2015
- Wu, Zhaoxuan; Curtin, W. A.
- Nature, Vol. 526, Issue 7571
In situ click chemistry generation of cyclooxygenase-2 inhibitors
journal, February 2017
- Bhardwaj, Atul; Kaur, Jatinder; Wuest, Melinda
- Nature Communications, Vol. 8, Issue 1
A fracture-resistant high-entropy alloy for cryogenic applications
journal, September 2014
- Gludovatz, B.; Hohenwarter, A.; Catoor, D.
- Science, Vol. 345, Issue 6201
High pressure synthesis of a hexagonal close-packed phase of the high-entropy alloy CrMnFeCoNi
journal, May 2017
- Tracy, Cameron L.; Park, Sulgiye; Rittman, Dylan R.
- Nature Communications, Vol. 8, Issue 1
Ab initio -guided design of twinning-induced plasticity steels
journal, April 2016
- Raabe, Dierk; Roters, Franz; Neugebauer, Jörg
- MRS Bulletin, Vol. 41, Issue 4
Basal-plane stacking fault energy of hexagonal close-packed metals based on the Ising model
journal, February 2013
- Hu, Qing-Miao; Yang, Rui
- Acta Materialia, Vol. 61, Issue 4
Magnetically-driven phase transformation strengthening in high entropy alloys
journal, April 2018
- Niu, Changning; LaRosa, Carlyn R.; Miao, Jiashi
- Nature Communications, Vol. 9, 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
Stacking fault energies of face-centered cubic concentrated solid solution alloys
journal, August 2017
- Zhao, Shijun; Stocks, G. Malcolm; Zhang, Yanwen
- Acta Materialia, Vol. 134
Relative effects of enthalpy and entropy on the phase stability of equiatomic high-entropy alloys
journal, April 2013
- Otto, F.; Yang, Y.; Bei, H.
- Acta Materialia, Vol. 61, Issue 7
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
High Throughput Discovery and Design of Strong Multicomponent Metallic Solid Solutions
journal, June 2018
- Coury, Francisco G.; Clarke, Kester D.; Kiminami, Claudio S.
- Scientific Reports, Vol. 8, Issue 1
First-principles investigation of the effect of carbon on the stacking fault energy of Fe–C alloys
journal, May 2011
- Abbasi, Afshin; Dick, Alexey; Hickel, Tilmann
- Acta Materialia, Vol. 59, Issue 8