Local-environment dependence of stacking fault energies in concentrated solid-solution alloys

Zhao, Shijun; Osetskiy, Yury N.; Stocks, George Malcolm; Zhang, Yanwen

doi:10.1038/s41524-019-0150-y

Title: Local-environment dependence of stacking fault energies in concentrated solid-solution alloys

Journal Article · 04 February 2019 · npj Computational Materials

DOI: https://doi.org/10.1038/s41524-019-0150-y · OSTI ID:1494881

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Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division; City Univ. of Hong Kong (China). Dept. of Mechanical Engineering
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering

Concentrated solid-solution alloys (CSAs) based on 3d transition metals have demonstrated extraordinary mechanical properties and radiation resistance associated with their low stacking fault energies (SFEs). Owing to the intrinsic disorder, SFEs in CSAs exhibit distributions depending on local atomic configurations. In this work, the distribution of SFEs in equiatomic CSAs of NiCo, NiFe, and NiCoCr are investigated based on empirical potential and first-principles calculations. We show that the calculated distribution of SFEs in chemically disordered CSAs depends on the stacking fault area using empirical potential calculations. Based on electronic structure calculations, we find that local variations of SFEs in CSAs correlate with the charge density redistribution in the stacking fault region. We further propose a bond breaking and forming model to understand and predict the SFEs in CSAs based on the local structure alone. It is shown that the perturbation induced by a stacking fault is localized in the first-nearest planes for NiCo, but extends up to the third nearest planes for NiFe and NiCoCr because of partially filled d electrons in Fe and Cr.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1494881

Journal Information:: npj Computational Materials, Journal Name: npj Computational Materials Journal Issue: 1 Vol. 5; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

References (36)

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
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Mechanical Properties and Stacking Fault Energies of NiFeCrCoMn High-Entropy Alloy Zaddach, A. J.; Niu, C.; Koch, C. C. JOM, Vol. 65, Issue 12 https://doi.org/10.1007/s11837-013-0771-4	journal	October 2013
Unique Challenges for Modeling Defect Dynamics in Concentrated Solid-Solution Alloys Zhao, Shijun; Weber, William J.; Zhang, Yanwen JOM, Vol. 69, Issue 11 https://doi.org/10.1007/s11837-017-2461-0	journal	July 2017
Strong and Ductile Non-equiatomic High-Entropy Alloys: Design, Processing, Microstructure, and Mechanical Properties Li, Zhiming; Raabe, Dierk JOM, Vol. 69, Issue 11 https://doi.org/10.1007/s11837-017-2540-2	journal	August 2017
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
The metallic bond: Elastic properties Eberhart, M. E. Acta Materialia, Vol. 44, Issue 6 https://doi.org/10.1016/1359-6454(95)00347-9	journal	June 1996
The influences of temperature and microstructure on the tensile properties of a CoCrFeMnNi high-entropy alloy Otto, F.; Dlouhý, A.; Somsen, Ch. Acta Materialia, Vol. 61, Issue 15 https://doi.org/10.1016/j.actamat.2013.06.018	journal	September 2013
Generalized stacking fault energy, ideal strength and twinnability of dilute Mg-based alloys: A first-principles study of shear deformation Shang, S. L.; Wang, W. Y.; Zhou, B. C. Acta Materialia, Vol. 67 https://doi.org/10.1016/j.actamat.2013.12.019	journal	April 2014
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
Suppression of vacancy cluster growth in concentrated solid solution alloys Zhao, Shijun; Velisa, Gihan; Xue, Haizhou Acta Materialia, Vol. 125 https://doi.org/10.1016/j.actamat.2016.11.050	journal	February 2017
Atomistic simulations of dislocations in a model BCC multicomponent concentrated solid solution alloy Rao, S. I.; Varvenne, C.; Woodward, C. Acta Materialia, Vol. 125 https://doi.org/10.1016/j.actamat.2016.12.011	journal	February 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
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
Atomic-level heterogeneity and defect dynamics in concentrated solid-solution alloys Zhang, Yanwen; Zhao, Shijun; Weber, William J. Current Opinion in Solid State and Materials Science, Vol. 21, Issue 5 https://doi.org/10.1016/j.cossms.2017.02.002	journal	October 2017
Atomic-scale dynamics of edge dislocations in Ni and concentrated solid solution NiFe alloys Zhao, Shijun; Osetsky, Yuri N.; Zhang, Yanwen Journal of Alloys and Compounds, Vol. 701 https://doi.org/10.1016/j.jallcom.2017.01.165	journal	April 2017
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
Temperature dependent stacking fault energy of FeCrCoNiMn high entropy alloy Huang, Shuo; Li, Wei; Lu, Song Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.05.041	journal	November 2015
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
Deformation-mechanism map for nanocrystalline metals by molecular-dynamics simulation Yamakov, V.; Wolf, D.; Phillpot, S. R. Nature Materials, Vol. 3, Issue 1 https://doi.org/10.1038/nmat1035	journal	December 2003
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021
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
Effects of alloying element and temperature on the stacking fault energies of dilute Ni-base superalloys Shang, S. L.; Zacherl, C. L.; Fang, H. Z. Journal of Physics: Condensed Matter, Vol. 24, Issue 50 https://doi.org/10.1088/0953-8984/24/50/505403	journal	November 2012
Interatomic potential for studying ageing under irradiation in stainless steels: the FeNiCr model alloy Bonny, G.; Castin, N.; Terentyev, D. Modelling and Simulation in Materials Science and Engineering, Vol. 21, Issue 8 https://doi.org/10.1088/0965-0393/21/8/085004	journal	October 2013
Short-Range Order and Long-Range Order Parameters Cowley, J. M. Physical Review, Vol. 138, Issue 5A https://doi.org/10.1103/PhysRev.138.A1384	journal	May 1965
An Approximate Theory of Order in Alloys Cowley, J. M. Physical Review, Vol. 77, Issue 5 https://doi.org/10.1103/PhysRev.77.669	journal	March 1950
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
Ab initio study of the effect of solute atoms on the stacking fault energy in aluminum Qi, Yue; Mishra, Raja K. Physical Review B, Vol. 75, Issue 22 https://doi.org/10.1103/PhysRevB.75.224105	journal	June 2007
Impact of local magnetism on stacking fault energies: A first-principles investigation for fcc iron Bleskov, I.; Hickel, T.; Neugebauer, J. Physical Review B, Vol. 93, Issue 21 https://doi.org/10.1103/PhysRevB.93.214115	journal	June 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
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
Topology of Electronic Charge Density and Energetics of Planar Faults in fcc Metals Kioussis, Nicholas; Herbranson, M.; Collins, E. Physical Review Letters, Vol. 88, Issue 12 https://doi.org/10.1103/PhysRevLett.88.125501	journal	March 2002
Effect of d electrons on defect properties in equiatomic NiCoCr and NiCoFeCr concentrated solid solution alloys Zhao, Shijun; Egami, Takeshi; Stocks, G. Malcolm Physical Review Materials, Vol. 2, Issue 1 https://doi.org/10.1103/PhysRevMaterials.2.013602	journal	January 2018
Ideal Pure Shear Strength of Aluminum and Copper Ogata, S. Science, Vol. 298, Issue 5594 https://doi.org/10.1126/science.1076652	journal	October 2002
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
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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The influence of dilute aluminum and molybdenum on stacking fault and twin formation in FeNiCoCr-based high entropy alloys based on density functional theory Yu, Peijun; Zhuang, Yu; Chou, Jyh-Pin Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-47223-3	journal	July 2019
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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
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