Towards stacking fault energy engineering in FCC high entropy alloys
Abstract
Stacking Fault Energy (SFE) is an intrinsic alloy property that governs much of the plastic deformation mechanisms observed in fcc alloys. While SFE has been recognized for many years as a key intrinsic mechanical property, its inference via experimental observations or prediction using, for example, computationally intensive first-principles methods is challenging. This difficulty precludes the explicit use of SFE as an alloy design parameter. In this work, we combine DFT calculations (with necessary configurational averaging), machine-learning (ML) and physics-based models to predict the SFE in the fcc CoCrFeMnNiV-Al high-entropy alloy space. The best-performing ML model is capable of accurately predicting the SFE of arbitrary compositions within this 7-element system. Finally, this efficient model along with a recently developed model to estimate intrinsic strength of fcc HEAs is used to explore the strength–SFE Pareto front, predicting new-candidate alloys with particularly interesting mechanical behavior.
- Authors:
-
- Univ. of California, Berkeley, CA (United States); Columbia Univ., New York, NY (United States)
- Texas A & M Univ., College Station, TX (United States)
- Texas A & M Univ., College Station, TX (United States); Ames Lab., and Iowa State Univ., Ames, IA (United States)
- Ames Lab., and Iowa State Univ., Ames, IA (United States)
- Qatar University, Doha (Qatar)
- Publication Date:
- Research Org.:
- Ames Lab., Ames, IA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Science Foundation (NSF)
- OSTI Identifier:
- 1833537
- Report Number(s):
- IS-J-10,663
Journal ID: ISSN 1359-6454
- Grant/Contract Number:
- AC02-07CH11358; DGE-1545403; DEMS-1663130; DMREF-1729350
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Acta Materialia
- Additional Journal Information:
- Journal Volume: 224; Journal ID: ISSN 1359-6454
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; high entropy alloys; stacking fault energy; machine learning; alloy design
Citation Formats
Khan, Tasneem Z., Kirk, Tanner, Vazquez, Guillermo, Singh, Prashant, Smirnov, A. V., Johnson, Duane D., Youssef, Khaled, and Arróyave, Raymundo. Towards stacking fault energy engineering in FCC high entropy alloys. United States: N. p., 2021.
Web. doi:10.1016/j.actamat.2021.117472.
Khan, Tasneem Z., Kirk, Tanner, Vazquez, Guillermo, Singh, Prashant, Smirnov, A. V., Johnson, Duane D., Youssef, Khaled, & Arróyave, Raymundo. Towards stacking fault energy engineering in FCC high entropy alloys. United States. https://doi.org/10.1016/j.actamat.2021.117472
Khan, Tasneem Z., Kirk, Tanner, Vazquez, Guillermo, Singh, Prashant, Smirnov, A. V., Johnson, Duane D., Youssef, Khaled, and Arróyave, Raymundo. Thu .
"Towards stacking fault energy engineering in FCC high entropy alloys". United States. https://doi.org/10.1016/j.actamat.2021.117472. https://www.osti.gov/servlets/purl/1833537.
@article{osti_1833537,
title = {Towards stacking fault energy engineering in FCC high entropy alloys},
author = {Khan, Tasneem Z. and Kirk, Tanner and Vazquez, Guillermo and Singh, Prashant and Smirnov, A. V. and Johnson, Duane D. and Youssef, Khaled and Arróyave, Raymundo},
abstractNote = {Stacking Fault Energy (SFE) is an intrinsic alloy property that governs much of the plastic deformation mechanisms observed in fcc alloys. While SFE has been recognized for many years as a key intrinsic mechanical property, its inference via experimental observations or prediction using, for example, computationally intensive first-principles methods is challenging. This difficulty precludes the explicit use of SFE as an alloy design parameter. In this work, we combine DFT calculations (with necessary configurational averaging), machine-learning (ML) and physics-based models to predict the SFE in the fcc CoCrFeMnNiV-Al high-entropy alloy space. The best-performing ML model is capable of accurately predicting the SFE of arbitrary compositions within this 7-element system. Finally, this efficient model along with a recently developed model to estimate intrinsic strength of fcc HEAs is used to explore the strength–SFE Pareto front, predicting new-candidate alloys with particularly interesting mechanical behavior.},
doi = {10.1016/j.actamat.2021.117472},
journal = {Acta Materialia},
number = ,
volume = 224,
place = {United States},
year = {Thu Nov 18 00:00:00 EST 2021},
month = {Thu Nov 18 00:00:00 EST 2021}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Tailoring stacking fault energy for high ductility and high strength in ultrafine grained Cu and its alloy
journal, September 2006
- Zhao, Y. H.; Zhu, Y. T.; Liao, X. Z.
- Applied Physics Letters, Vol. 89, Issue 12
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
Engineering atomic-level complexity in high-entropy and complex concentrated alloys
journal, May 2019
- Oh, Hyun Seok; Kim, Sang Jun; Odbadrakh, Khorgolkhuu
- Nature Communications, Vol. 10, Issue 1
Influence of valence electron concentration on elastic properties of RRh3B (R=Y, Zr, and Nb)
journal, September 2006
- Music, Denis; Schneider, Jochen M.
- Applied Physics Letters, Vol. 89, Issue 12
The measurement of stacking-fault energies of pure face-centred cubic metals
journal, December 1971
- Cockayne, D. J. H.; Jenkins, M. L.; Ray, I. L. F.
- Philosophical Magazine, Vol. 24, Issue 192
Accelerating computational modeling and design of high-entropy alloys
journal, January 2021
- Singh, Rahul; Sharma, Aayush; Singh, Prashant
- Nature Computational Science, Vol. 1, Issue 1
Libxc: A library of exchange and correlation functionals for density functional theory
journal, October 2012
- Marques, Miguel A. L.; Oliveira, Micael J. T.; Burnus, Tobias
- Computer Physics Communications, Vol. 183, Issue 10
Temperature dependent stacking fault energy of FeCrCoNiMn high entropy alloy
journal, November 2015
- Huang, Shuo; Li, Wei; Lu, Song
- Scripta Materialia, Vol. 108
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
Comparison of dislocation density, twin fault probability, and stacking fault energy between CrCoNi and CrCoNiFe medium entropy alloys deformed at 293 and 140K
journal, April 2020
- Woo, Wanchuck; Naeem, Muhammad; Jeong, Jae-Suk
- Materials Science and Engineering: A, Vol. 781
Database development and Calphad calculations for high entropy alloys: Challenges, strategies, and tips
journal, May 2018
- Chen, Hai-Lin; Mao, Huahai; Chen, Qing
- Materials Chemistry and Physics, Vol. 210
Machine Learning for Materials Scientists: An Introductory Guide toward Best Practices
journal, May 2020
- Wang, Anthony Yu-Tung; Murdock, Ryan J.; Kauwe, Steven K.
- Chemistry of Materials, Vol. 32, Issue 12
Impact of Chemical Fluctuations on Stacking Fault Energies of CrCoNi and CrMnFeCoNi High Entropy Alloys from First Principles
journal, August 2018
- Ikeda, Yuji; Körmann, Fritz; Tanaka, Isao
- Entropy, Vol. 20, Issue 9
Finite Elastic Strain of Cubic Crystals
journal, June 1947
- Birch, Francis
- Physical Review, Vol. 71, Issue 11
A data-driven machine learning approach to predicting stacking faulting energy in austenitic steels
journal, June 2017
- Chaudhary, N.; Abu-Odeh, A.; Karaman, I.
- Journal of Materials Science, Vol. 52, Issue 18
Strong chemical interactions in disordered alloys
journal, July 1985
- Pasturel, A.; Colinet, C.; Hicter, P.
- Physica B+C, Vol. 132, Issue 2
Inclusion of charge correlations in calculations of the energetics and electronic structure for random substitutional alloys
journal, October 1993
- Johnson, D. D.; Pinski, F. J.
- Physical Review B, Vol. 48, Issue 16
Sure independence screening for ultrahigh dimensional feature space
journal, November 2008
- Fan, Jianqing; Lv, Jinchi
- Journal of the Royal Statistical Society: Series B (Statistical Methodology), Vol. 70, Issue 5
Reducing hot tearing by grain boundary segregation engineering in additive manufacturing: example of an AlxCoCrFeNi high-entropy alloy
journal, February 2021
- Sun, Zhongji; Tan, Xipeng; Wang, Chengcheng
- Acta Materialia, Vol. 204
Deformation faulting in a metastable CoCrNiW complex concentrated alloy: A case of negative intrinsic stacking fault energy?
journal, November 2020
- Wei, Shaolou; Tasan, Cemal Cem
- Acta Materialia, Vol. 200
Ab initio lattice stability in comparison with CALPHAD lattice stability
journal, March 2004
- Wang, Y.; Curtarolo, S.; Jiang, C.
- Calphad, Vol. 28, Issue 1
Hierarchical microstructure design to tune the mechanical behavior of an interstitial TRIP-TWIP high-entropy alloy
journal, January 2019
- Su, Jing; Raabe, Dierk; Li, Zhiming
- Acta Materialia, Vol. 163
Mechanical Properties and Stacking Fault Energies of NiFeCrCoMn High-Entropy Alloy
journal, October 2013
- Zaddach, A. J.; Niu, C.; Koch, C. C.
- JOM, Vol. 65, Issue 12
Ta-Nb-Mo-W refractory high-entropy alloys: Anomalous ordering behavior and its intriguing electronic origin
journal, May 2018
- Singh, Prashant; Smirnov, A. V.; Johnson, Duane D.
- Physical Review Materials, Vol. 2, Issue 5
Experiment Design Frameworks for Accelerated Discovery of Targeted Materials Across Scales
journal, April 2019
- Talapatra, Anjana; Boluki, Shahin; Honarmandi, Pejman
- Frontiers in Materials, Vol. 6
Design of computer experiments: space filling and beyond
journal, April 2011
- Pronzato, Luc; Müller, Werner G.
- Statistics and Computing, Vol. 22, Issue 3
A review of feature selection methods based on mutual information
journal, March 2013
- Vergara, Jorge R.; Estévez, Pablo A.
- Neural Computing and Applications, Vol. 24, 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
Generalized stacking fault energies, ductilities, and twinnabilities of CoCrFeNi-based face-centered cubic high entropy alloys
journal, October 2017
- Beyramali Kivy, M.; Asle Zaeem, M.
- Scripta Materialia, Vol. 139
Tunable stacking fault energies by tailoring local chemical order in CrCoNi medium-entropy alloys
journal, August 2018
- Ding, Jun; Yu, Qin; Asta, Mark
- Proceedings of the National Academy of Sciences, Vol. 115, Issue 36
Optimal site-centered electronic structure basis set from a displaced-center expansion: Improved results via a priori estimates of saddle points in the density
journal, September 2009
- Alam, Aftab; Johnson, D. D.
- Physical Review B, Vol. 80, Issue 12
Efficient stochastic generation of special quasirandom structures
journal, September 2013
- van de Walle, A.; Tiwary, P.; de Jong, M.
- Calphad, Vol. 42
A physical basis for solid-solution strengthening and phase stability in alloys of titanium
journal, May 1973
- Collings, E. W.; Gegel, H. L.
- Scripta Metallurgica, Vol. 7, Issue 5
Systems Approaches to Materials Design: Past, Present, and Future
journal, July 2019
- Arróyave, Raymundo; McDowell, David L.
- Annual Review of Materials Research, Vol. 49, Issue 1
Stacking-fault energies in semiconductors from first-principles calculations
journal, November 1987
- Denteneer, P. J. H.; Haeringen, W. van
- Journal of Physics C: Solid State Physics, Vol. 20, Issue 32
Effect of stacking fault energy on deformation behavior of cryo-rolled copper and copper alloys
journal, November 2011
- Bahmanpour, H.; Kauffmann, A.; Khoshkhoo, M. S.
- Materials Science and Engineering: A, Vol. 529
Stacking Fault Energy Analyses of Additively Manufactured Stainless Steel 316L and CrCoNi Medium Entropy Alloy Using In Situ Neutron Diffraction
journal, January 2020
- Woo, W.; Jeong, J. S.; Kim, D. -K.
- Scientific Reports, Vol. 10, Issue 1
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
Alloys-by-design: Application to new superalloys for additive manufacturing
journal, January 2021
- Tang, Yuanbo T.; Panwisawas, Chinnapat; Ghoussoub, Joseph N.
- Acta Materialia, Vol. 202
Density-Functional Theory for Random Alloys: Total Energy within the Coherent-Potential Approximation
journal, May 1986
- Johnson, D. D.; Nicholson, D. M.; Pinski, F. J.
- Physical Review Letters, Vol. 56, Issue 19
The stacking-fault energy of nickel
journal, May 1977
- Carter, C. B.; Holmes, S. M.
- The Philosophical Magazine: A Journal of Theoretical Experimental and Applied Physics, Vol. 35, Issue 5
Application of finite element, phase-field, and CALPHAD-based methods to additive manufacturing of Ni-based superalloys
journal, October 2017
- Keller, Trevor; Lindwall, Greta; Ghosh, Supriyo
- Acta Materialia, Vol. 139
Fatigue behavior of a wrought Al0.5CoCrCuFeNi two-phase high-entropy alloy
journal, October 2015
- Tang, Zhi; Yuan, Tao; Tsai, Che-Wei
- Acta Materialia, Vol. 99
Multi-objective Bayesian materials discovery: Application on the discovery of precipitation strengthened NiTi shape memory alloys through micromechanical modeling
journal, December 2018
- Solomou, Alexandros; Zhao, Guang; Boluki, Shahin
- Materials & Design, Vol. 160
Machine Learning Enabled Prediction of Stacking Fault Energies in Concentrated Alloys
journal, August 2020
- Arora, Gaurav; Aidhy, Dilpuneet S.
- Metals, Vol. 10, Issue 8
TCHEA1: A Thermodynamic Database Not Limited for “High Entropy” Alloys
journal, July 2017
- Mao, Huahai; Chen, Hai-Lin; Chen, Qing
- Journal of Phase Equilibria and Diffusion, Vol. 38, Issue 4
Designing order–disorder transformation in high-entropy ferritic steels
journal, October 2021
- Singh, Prashant; Johnson, Duane D.
- Journal of Materials Research
Effect of Al solute concentration on mechanical properties of AlxFeCuCrNi high-entropy alloys: A first-principles study
journal, August 2019
- Zhao, Qingkun; Li, Jia; Fang, Qihong
- Physica B: Condensed Matter, Vol. 566
Structural properties and relative stability of (meta)stable ordered, partially ordered, and disordered Al-Li alloy phases
journal, April 2012
- Alam, Aftab; Johnson, D. D.
- Physical Review B, Vol. 85, Issue 14
Energetics of point and planar defects in aluminium from first-principles calculations
journal, June 1991
- Denteneer, P. J. H.; Soler, J. M.
- Solid State Communications, Vol. 78, Issue 10
The origin of negative stacking fault energies and nano-twin formation in face-centered cubic high entropy alloys
journal, March 2017
- Zhang, Y. H.; Zhuang, Y.; Hu, A.
- Scripta Materialia, Vol. 130
Self‐consistent electronic structure of disordered Fe 0.65 Ni 0.35
journal, April 1985
- Johnson, D. D.; Pinski, F. J.; Stocks, G. M.
- Journal of Applied Physics, Vol. 57, Issue 8
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
Bidirectional Transformation Enables Hierarchical Nanolaminate Dual-Phase High-Entropy Alloys
journal, September 2018
- Lu, Wenjun; Liebscher, Christian H.; Dehm, Gerhard
- Advanced Materials, Vol. 30, Issue 44
Assessing printability maps in additive manufacturing of metal alloys
journal, September 2019
- Johnson, Luke; Mahmoudi, Mohamad; Zhang, Bing
- Acta Materialia, Vol. 176
Martensitic Transformation in High-Entropy Alloy
journal, September 2021
- Singh, P.; Picak, S.; Sharma, A.
- Physical Review Letters, Vol. 127, Issue 11
Density functional theory study on stacking faults and twinning in Ni nanofilms
journal, January 2009
- Datta, Aditi; Waghmare, U. V.; Ramamurty, U.
- Scripta Materialia, Vol. 60, Issue 2
A critical review of high entropy alloys and related concepts
journal, January 2017
- Miracle, D. B.; Senkov, O. N.
- Acta Materialia, Vol. 122
Can experiment determine the stacking fault energy of metastable alloys?
journal, February 2021
- Sun, Xun; Lu, Song; Xie, Ruiwen
- Materials & Design, Vol. 199
SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates
journal, August 2018
- Ouyang, Runhai; Curtarolo, Stefano; Ahmetcik, Emre
- Physical Review Materials, Vol. 2, Issue 8
Stacking fault energy measurements of Fe–Mn–Al–Si austenitic twinning-induced plasticity steels
journal, May 2012
- Pierce, D. T.; Bentley, J.; Jiménez, J. A.
- Scripta Materialia, Vol. 66, Issue 10
Hierarchical evolution and thermal stability of microstructure with deformation twins in 316 stainless steel
journal, May 2017
- Wang, S. J.; Jozaghi, T.; Karaman, I.
- Materials Science and Engineering: A, Vol. 694
High-Throughput Machine-Learning-Driven Synthesis of Full-Heusler Compounds
journal, October 2016
- Oliynyk, Anton O.; Antono, Erin; Sparks, Taylor D.
- Chemistry of Materials, Vol. 28, Issue 20
Systematic, multisite short-range-order corrections to the electronic structure of disordered alloys from first principles: The KKR nonlocal CPA from the dynamical cluster approximation
journal, September 2005
- Biava, D. A.; Ghosh, Subhradip; Johnson, D. D.
- Physical Review B, Vol. 72, Issue 11
Bonding-property relationships in intermetallic alloys
journal, March 1993
- Eberhart, M. E.; Clougherty, D. P.; MacLaren, J. M.
- Journal of Materials Research, Vol. 8, Issue 3
Vacancy-mediated complex phase selection in high entropy alloys
journal, August 2020
- Singh, Prashant; Gupta, Shalabh; Thimmaiah, Srinivasa
- Acta Materialia, Vol. 194
A first-principles measure for the twinnability of FCC metals
journal, November 2004
- Tadmor, E.
- Journal of the Mechanics and Physics of Solids, Vol. 52, Issue 11
Theory of Dislocations (2nd ed.)
journal, June 1983
- Hirth, J. P.; Lothe, J.; Mura, T.
- Journal of Applied Mechanics, Vol. 50, Issue 2
Reasons for the superior mechanical properties of medium-entropy CrCoNi compared to high-entropy CrMnFeCoNi
journal, April 2017
- Laplanche, G.; Kostka, A.; Reinhart, C.
- Acta Materialia, Vol. 128
Microstructure and deformation behavior of two TWIP/TRIP high entropy alloys upon grain refinement
journal, January 2021
- Wu, Xiaoxiang; Mayweg, David; Ponge, Dirk
- Materials Science and Engineering: A, Vol. 802
Transformation-reinforced high-entropy alloys with superior mechanical properties via tailoring stacking fault energy
journal, July 2019
- Liu, S. F.; Wu, Y.; Wang, H. T.
- Journal of Alloys and Compounds, Vol. 792
Chemically Mediated Quantum Criticality in
journal, November 2011
- Alam, Aftab; Johnson, D. D.
- Physical Review Letters, Vol. 107, Issue 20
Stacking fault energy of face-centered-cubic high entropy alloys
journal, February 2018
- Liu, S. F.; Wu, Y.; Wang, H. T.
- Intermetallics, Vol. 93
Autonomous efficient experiment design for materials discovery with Bayesian model averaging
journal, November 2018
- Talapatra, Anjana; Boluki, S.; Duong, T.
- Physical Review Materials, Vol. 2, Issue 11
Stacking fault energy prediction for austenitic steels: thermodynamic modeling vs. machine learning
journal, January 2020
- Wang, Xin; Xiong, Wei
- Science and Technology of Advanced Materials, Vol. 21, Issue 1
Fatigue behavior of Al0.5CoCrCuFeNi high entropy alloys
journal, September 2012
- Hemphill, M. A.; Yuan, T.; Wang, G. Y.
- Acta Materialia, Vol. 60, Issue 16
Effect of aluminum on the microstructure and properties of two refractory high-entropy alloys
journal, April 2014
- Senkov, O. N.; Senkova, S. V.; Woodward, C.
- Acta Materialia, Vol. 68
A general-purpose machine learning framework for predicting properties of inorganic materials
journal, August 2016
- Ward, Logan; Agrawal, Ankit; Choudhary, Alok
- npj Computational Materials, Vol. 2, Issue 1
Novel Co-rich high entropy alloys with superior tensile properties
journal, December 2018
- Wei, Daixiu; Li, Xiaoqing; Heng, Weicheng
- Materials Research Letters, Vol. 7, Issue 2
Ab initio simulation of alloying effect on stacking fault energy in fcc Fe
journal, March 2015
- Limmer, K. R.; Medvedeva, J. E.; Aken, D. C. Van
- Computational Materials Science, Vol. 99
Fracture Toughness and Fatigue Crack Growth Behavior of As-Cast High-Entropy Alloys
journal, August 2015
- Seifi, Mohsen; Li, Dongyue; Yong, Zhang
- JOM, Vol. 67, Issue 10
Twinning in metastable high-entropy alloys
journal, June 2018
- Huang, Shuo; Huang, He; Li, Wei
- Nature Communications, Vol. 9, Issue 1
Anomalous work hardening behavior of Fe40Mn40Cr10Co10 high entropy alloy single crystals deformed by twinning and slip
journal, December 2019
- Picak, S.; Liu, J.; Hayrettin, C.
- Acta Materialia, Vol. 181