Atomistic simulations of dislocation mobility in refractory high-entropy alloys and the effect of chemical short-range order
Abstract
Abstract Refractory high-entropy alloys (RHEAs) are designed for high elevated-temperature strength, with both edge and screw dislocations playing an important role for plastic deformation. However, they can also display a significant energetic driving force for chemical short-range ordering (SRO). Here, we investigate mechanisms underlying the mobilities of screw and edge dislocations in the body-centered cubic MoNbTaW RHEA over a wide temperature range using extensive molecular dynamics simulations based on a highly-accurate machine-learning interatomic potential. Further, we specifically evaluate how these mechanisms are affected by the presence of SRO. The mobility of edge dislocations is found to be enhanced by the presence of SRO, whereas the rate of double-kink nucleation in the motion of screw dislocations is reduced, although this influence of SRO appears to be attenuated at increasing temperature. Independent of the presence of SRO, a cross-slip locking mechanism is observed for the motion of screws, which provides for extra strengthening for refractory high-entropy alloy system.
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Science Foundation (NSF)
- OSTI Identifier:
- 1812819
- Alternate Identifier(s):
- OSTI ID: 1819181
- Grant/Contract Number:
- AC02-05-CH11231; AC02-05CH11231; ACI-1548562
- Resource Type:
- Published Article
- Journal Name:
- Nature Communications
- Additional Journal Information:
- Journal Name: Nature Communications Journal Volume: 12 Journal Issue: 1; Journal ID: ISSN 2041-1723
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United Kingdom
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Yin, Sheng, Zuo, Yunxing, Abu-Odeh, Anas, Zheng, Hui, Li, Xiang-Guo, Ding, Jun, Ong, Shyue Ping, Asta, Mark, and Ritchie, Robert O. Atomistic simulations of dislocation mobility in refractory high-entropy alloys and the effect of chemical short-range order. United Kingdom: N. p., 2021.
Web. doi:10.1038/s41467-021-25134-0.
Yin, Sheng, Zuo, Yunxing, Abu-Odeh, Anas, Zheng, Hui, Li, Xiang-Guo, Ding, Jun, Ong, Shyue Ping, Asta, Mark, & Ritchie, Robert O. Atomistic simulations of dislocation mobility in refractory high-entropy alloys and the effect of chemical short-range order. United Kingdom. https://doi.org/10.1038/s41467-021-25134-0
Yin, Sheng, Zuo, Yunxing, Abu-Odeh, Anas, Zheng, Hui, Li, Xiang-Guo, Ding, Jun, Ong, Shyue Ping, Asta, Mark, and Ritchie, Robert O. Wed .
"Atomistic simulations of dislocation mobility in refractory high-entropy alloys and the effect of chemical short-range order". United Kingdom. https://doi.org/10.1038/s41467-021-25134-0.
@article{osti_1812819,
title = {Atomistic simulations of dislocation mobility in refractory high-entropy alloys and the effect of chemical short-range order},
author = {Yin, Sheng and Zuo, Yunxing and Abu-Odeh, Anas and Zheng, Hui and Li, Xiang-Guo and Ding, Jun and Ong, Shyue Ping and Asta, Mark and Ritchie, Robert O.},
abstractNote = {Abstract Refractory high-entropy alloys (RHEAs) are designed for high elevated-temperature strength, with both edge and screw dislocations playing an important role for plastic deformation. However, they can also display a significant energetic driving force for chemical short-range ordering (SRO). Here, we investigate mechanisms underlying the mobilities of screw and edge dislocations in the body-centered cubic MoNbTaW RHEA over a wide temperature range using extensive molecular dynamics simulations based on a highly-accurate machine-learning interatomic potential. Further, we specifically evaluate how these mechanisms are affected by the presence of SRO. The mobility of edge dislocations is found to be enhanced by the presence of SRO, whereas the rate of double-kink nucleation in the motion of screw dislocations is reduced, although this influence of SRO appears to be attenuated at increasing temperature. Independent of the presence of SRO, a cross-slip locking mechanism is observed for the motion of screws, which provides for extra strengthening for refractory high-entropy alloy system.},
doi = {10.1038/s41467-021-25134-0},
journal = {Nature Communications},
number = 1,
volume = 12,
place = {United Kingdom},
year = {Wed Aug 11 00:00:00 EDT 2021},
month = {Wed Aug 11 00:00:00 EDT 2021}
}
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Works referenced in this record:
Theory of screw dislocation strengthening in random BCC alloys from dilute to “High-Entropy” alloys
journal, January 2020
- Maresca, Francesco; Curtin, William A.
- Acta Materialia, Vol. 182
Current Status of Research on the Oxidation Behavior of Refractory High Entropy Alloys
journal, February 2021
- Gorr, Bronislava; Schellert, Steven; Müller, Franz
- Advanced Engineering Materials, Vol. 23, Issue 5
Plastic deformation in Fe-Si alloys
journal, April 1974
- Lakso, Gordon E.; Marcinkowski, M. J.
- Metallurgical and Materials Transactions B, Vol. 5, Issue 4
Effects of lattice distortion and chemical short-range order on the mechanisms of deformation in medium entropy alloy CoCrNi
journal, October 2020
- Jian, Wu-Rong; Xie, Zhuocheng; Xu, Shuozhi
- Acta Materialia, Vol. 199
Mechanical properties of Nb25Mo25Ta25W25 and V20Nb20Mo20Ta20W20 refractory high entropy alloys
journal, May 2011
- Senkov, O. N.; Wilks, G. B.; Scott, J. M.
- Intermetallics, Vol. 19, Issue 5
On the room temperature deformation mechanisms of a TiZrHfNbTa refractory high-entropy alloy
journal, October 2015
- Couzinié, J. -Ph.; Lilensten, L.; Champion, Y.
- Materials Science and Engineering: A, Vol. 645
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
Refractory high-entropy alloys
journal, September 2010
- Senkov, O. N.; Wilks, G. B.; Miracle, D. B.
- Intermetallics, Vol. 18, Issue 9
An Approximate Theory of Order in Alloys
journal, March 1950
- Cowley, J. M.
- Physical Review, Vol. 77, Issue 5
On the strength of solid solution alloys
journal, January 1954
- Fisher, J. C.
- Acta Metallurgica, Vol. 2, Issue 1
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
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
Multicomponent intermetallic nanoparticles and superb mechanical behaviors of complex alloys
journal, November 2018
- Yang, T.; Zhao, Y. L.; Tong, Y.
- Science, Vol. 362, Issue 6417
Assessment of interatomic potentials for atomistic analysis of static and dynamic properties of screw dislocations in W
journal, January 2013
- Cereceda, D.; Stukowski, A.; Gilbert, M. R.
- Journal of Physics: Condensed Matter, Vol. 25, Issue 8
Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials
journal, March 2015
- Thompson, A. P.; Swiler, L. P.; Trott, C. R.
- Journal of Computational Physics, Vol. 285
Short-Range Order in High Entropy Alloys: Theoretical Formulation and Application to Mo-Nb-Ta-V-W System
journal, July 2017
- Fernández-Caballero, A.; Wróbel, J. S.; Mummery, P. M.
- Journal of Phase Equilibria and Diffusion, Vol. 38, Issue 4
High-entropy alloys
journal, June 2019
- George, Easo P.; Raabe, Dierk; Ritchie, Robert O.
- Nature Reviews Materials, Vol. 4, Issue 8
Quantitative description of atomic architecture in solid solutions: A generalized theory for multicomponent short-range order
journal, October 2010
- Ceguerra, Anna V.; Powles, Rebecca C.; Moody, Michael P.
- Physical Review B, Vol. 82, Issue 13
Modeling solution hardening in BCC refractory complex concentrated alloys: NbTiZr, Nb1.5TiZr0.5 and Nb0.5TiZr1.5
journal, April 2019
- Rao, S. I.; Akdim, B.; Antillon, E.
- Acta Materialia, Vol. 168
Study of a bcc multi-principal element alloy: Tensile and simple shear properties and underlying deformation mechanisms
journal, January 2018
- Lilensten, L.; Couzinié, J. -P.; Perrière, L.
- Acta Materialia, Vol. 142
Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials
journal, January 2016
- Shapeev, Alexander V.
- Multiscale Modeling & Simulation, Vol. 14, Issue 3
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
Accelerating high-throughput searches for new alloys with active learning of interatomic potentials
journal, January 2019
- Gubaev, Konstantin; Podryabinkin, Evgeny V.; Hart, Gus L. W.
- Computational Materials Science, Vol. 156
A phenomenological dislocation mobility law for bcc metals
journal, October 2016
- Po, Giacomo; Cui, Yinan; Rivera, David
- Acta Materialia, Vol. 119
Unusual activated processes controlling dislocation motion in body-centered-cubic high-entropy alloys
journal, June 2020
- Chen, Bing; Li, Suzhi; Zong, Hongxiang
- Proceedings of the National Academy of Sciences, Vol. 117, Issue 28
Moving dislocations in disordered alloys: Connecting continuum and discrete models with atomistic simulations
journal, July 2006
- Marian, J.; Caro, A.
- Physical Review B, Vol. 74, Issue 2
Spinodal-modulated solid solution delivers a strong and ductile refractory high-entropy alloy
journal, January 2021
- An, Zibing; Mao, Shengcheng; Yang, Tao
- Materials Horizons, Vol. 8, Issue 3
Exceptional damage-tolerance of a medium-entropy alloy CrCoNi at cryogenic temperatures
journal, February 2016
- Gludovatz, Bernd; Hohenwarter, Anton; Thurston, Keli V. S.
- Nature Communications, Vol. 7, 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
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
Magnetically driven short-range order can explain anomalous measurements in CrCoNi
journal, March 2021
- Walsh, Flynn; Asta, Mark; Ritchie, Robert O.
- Proceedings of the National Academy of Sciences, Vol. 118, Issue 13
Accelerating crystal structure prediction by machine-learning interatomic potentials with active learning
journal, February 2019
- Podryabinkin, Evgeny V.; Tikhonov, Evgeny V.; Shapeev, Alexander V.
- Physical Review B, Vol. 99, Issue 6
Natural-mixing guided design of refractory high-entropy alloys with as-cast tensile ductility
journal, August 2020
- Wei, Shaolou; Kim, Sang Jun; Kang, Jiyun
- Nature Materials, Vol. 19, Issue 11
Chemical short-range orders and the induced structural transition in high-entropy alloys
journal, February 2018
- Ma, Yue; Wang, Qing; Li, Chunling
- Scripta Materialia, Vol. 144
Atomistic simulations of dislocations in a model BCC multicomponent concentrated solid solution alloy
journal, February 2017
- Rao, S. I.; Varvenne, C.; Woodward, C.
- Acta Materialia, Vol. 125
In situ deformation of b.c.c. crystals at low temperatures in a high-voltage electron microscope Dislocation mechanisms and strain-rate equation
journal, April 1979
- Louchet, F.; Kubin, L. P.; Vesely, D.
- Philosophical Magazine A, Vol. 39, Issue 4
Thermally-activated non-Schmid glide of screw dislocations in W using atomistically-informed kinetic Monte Carlo simulations
journal, February 2015
- Stukowski, Alexander; Cereceda, David; Swinburne, Thomas D.
- International Journal of Plasticity, Vol. 65
Techniques to accelerate convergence of stress-controlled molecular dynamics simulations of dislocation motion
journal, September 2012
- Cereceda, David; Manuel Perlado, J.; Marian, Jaime
- Computational Materials Science, Vol. 62
Development and exploration of refractory high entropy alloys—A review
journal, June 2018
- Senkov, Oleg N.; Miracle, Daniel B.; Chaput, Kevin J.
- Journal of Materials Research, Vol. 33, Issue 19
Local slip resistances in equal-molar MoNbTi multi-principal element alloy
journal, January 2021
- Xu, Shuozhi; Su, Yanqing; Jian, Wu-Rong
- Acta Materialia, Vol. 202
Lattice distortion in a strong and ductile refractory high-entropy alloy
journal, November 2018
- Lee, Chanho; Song, Gian; Gao, Michael C.
- Acta Materialia, Vol. 160
Chemical short range order strengthening in a model FCC high entropy alloy
journal, May 2020
- Antillon, E.; Woodward, C.; Rao, S. I.
- Acta Materialia, Vol. 190
Atomistic simulations of dislocation mobility in Al, Ni and Al/Mg alloys
journal, March 2005
- Olmsted, David L.; HectorJr, Louis G.; Curtin, W. A.
- Modelling and Simulation in Materials Science and Engineering, Vol. 13, Issue 3
Microstructural investigation of plastically deformed Ti20Zr20Hf20Nb20Ta20 high entropy alloy by X-ray diffraction and transmission electron microscopy
journal, October 2015
- Dirras, G.; Gubicza, J.; Heczel, A.
- Materials Characterization, Vol. 108
High-throughput additive manufacturing and characterization of refractory high entropy alloys
journal, June 2020
- Melia, Michael A.; Whetten, Shaun R.; Puckett, Raymond
- Applied Materials Today, Vol. 19
Long-ranged interactions in bcc NbMoTaW high-entropy alloys
journal, July 2016
- Körmann, Fritz; Ruban, Andrei V.; Sluiter, Marcel H. F.
- Materials Research Letters, Vol. 5, Issue 1
Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes
journal, May 2004
- Yeh, J.-W.; Chen, S.-K.; Lin, S.-J.
- Advanced Engineering Materials, Vol. 6, Issue 5, p. 299-303
Impact of lattice relaxations on phase transitions in a high-entropy alloy studied by machine-learning potentials
journal, May 2019
- Kostiuchenko, Tatiana; Körmann, Fritz; Neugebauer, Jörg
- npj Computational Materials, Vol. 5, Issue 1
Local chemical fluctuation mediated ductility in body-centered-cubic high-entropy alloys
journal, June 2021
- Bu, Yeqiang; Wu, Yuan; Lei, Zhifeng
- Materials Today, Vol. 46
Singular orientations and faceted motion of dislocations in body-centered cubic crystals
journal, September 2012
- Kang, K.; Bulatov, V. V.; Cai, W.
- Proceedings of the National Academy of Sciences, Vol. 109, Issue 38
A critical review of high entropy alloys and related concepts
journal, January 2017
- Miracle, D. B.; Senkov, O. N.
- Acta Materialia, Vol. 122
High energy barriers for edge dislocation motion in body-centered cubic high entropy alloys
journal, July 2021
- Kubilay, R. E.; Ghafarollahi, A.; Maresca, F.
- npj Computational Materials, Vol. 7, Issue 1
Machine learning enabled autonomous microstructural characterization in 3D samples
journal, January 2020
- Chan, Henry; Cherukara, Mathew; Loeffler, Troy D.
- npj Computational Materials, Vol. 6, Issue 1
Multiplicity of dislocation pathways in a refractory multiprincipal element alloy
journal, October 2020
- Wang, Fulin; Balbus, Glenn H.; Xu, Shuozhi
- Science, Vol. 370, Issue 6512
Direct observation of chemical short-range order in a medium-entropy alloy
journal, April 2021
- Chen, Xuefei; Wang, Qi; Cheng, Zhiying
- Nature, Vol. 592, Issue 7856
Stress and temperature dependence of screw dislocation mobility in -Fe by molecular dynamics
journal, November 2011
- Gilbert, M. R.; Queyreau, S.; Marian, J.
- Physical Review B, Vol. 84, Issue 17
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
journal, December 2009
- Stukowski, Alexander
- Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1
Mechanistic origin of high strength in refractory BCC high entropy alloys up to 1900K
journal, January 2020
- Maresca, Francesco; Curtin, William A.
- Acta Materialia, Vol. 182
Prediction of A2 to B2 Phase Transition in the High-Entropy Alloy Mo-Nb-Ta-W
journal, October 2013
- Huhn, William Paul; Widom, Michael
- JOM, Vol. 65, Issue 12
Direct imaging of short-range order and its impact on deformation in Ti-6Al
journal, December 2019
- Zhang, Ruopeng; Zhao, Shiteng; Ophus, Colin
- Science Advances, Vol. 5, Issue 12
Line-length-dependent dislocation mobilities in an FCC stainless steel alloy
journal, December 2020
- Sills, Ryan B.; Foster, Michael E.; Zhou, Xiaowang W.
- International Journal of Plasticity, Vol. 135
Cross-kinks control screw dislocation strength in equiatomic bcc refractory alloys
journal, June 2021
- Zhou, Xinran; He, Sicong; Marian, Jaime
- Acta Materialia, Vol. 211
Kinetic Monte Carlo modeling of dislocation motion in BCC metals
journal, July 2001
- Cai, Wei; Bulatov, Vasily V.; Yip, Sidney
- Materials Science and Engineering: A, Vol. 309-310
Short-range order in face-centered cubic VCoNi alloys
journal, November 2020
- Kostiuchenko, Tatiana; Ruban, Andrei V.; Neugebauer, Jörg
- Physical Review Materials, Vol. 4, Issue 11
Bridging the gap between simulated and experimental ionic conductivities in lithium superionic conductors
journal, November 2021
- Qi, J.; Banerjee, S.; Zuo, Y.
- Materials Today Physics, Vol. 21
Theoretical prediction of high melting temperature for a Mo–Ru–Ta–W HCP multiprincipal element alloy
journal, January 2021
- Hong, Qi-Jun; Schroers, Jan; Hofmann, Douglas
- npj Computational Materials, Vol. 7, Issue 1
Dislocation Core Effects on Mobility
book, January 2004
- Cai, Wei; Bulatov, Vasily V.; Chang, Jinpeng
Performance and Cost Assessment of Machine Learning Interatomic Potentials
journal, October 2019
- Zuo, Yunxing; Chen, Chi; Li, Xiangguo
- The Journal of Physical Chemistry A, Vol. 124, Issue 4