Ab initio modeling of the energy landscape for screw dislocations in body-centered cubic high-entropy alloys
Abstract
This is a U.S. government work and not under copyright protection in the U.S.; foreign copyright protection may apply. In traditional body-centered cubic (bcc) metals, the core properties of screw dislocations play a critical role in plastic deformation at low temperatures. Recently, much attention has been focused on refractory high-entropy alloys (RHEAs), which also possess bcc crystal structures. However, unlike face-centered cubic high-entropy alloys (HEAs), there have been far fewer investigations into bcc HEAs, specifically on the possible effects of chemical short-range order (SRO) in these multiple principal element alloys on dislocation mobility. Here, using density functional theory, we investigate the distribution of dislocation core properties in MoNbTaW RHEAs alloys, and how they are influenced by SRO. The average values of the core energies in the RHEA are found to be larger than those in the corresponding pure constituent bcc metals, and are relatively insensitive to the degree of SRO. However, the presence of SRO is shown to have a large effect on narrowing the distribution of dislocation core energies and decreasing the spatial heterogeneity of dislocation core energies in the RHEA. It is argued that the consequences of the mechanical behavior of HEAs is a change in the energymore »
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division
- OSTI Identifier:
- 1643956
- Alternate Identifier(s):
- OSTI ID: 1756395
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Published Article
- Journal Name:
- npj Computational Materials
- Additional Journal Information:
- Journal Name: npj Computational Materials Journal Volume: 6 Journal Issue: 1; Journal ID: ISSN 2057-3960
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United Kingdom
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Engineering; mechanical properties
Citation Formats
Yin, Sheng, Ding, Jun, Asta, Mark, and Ritchie, Robert O. Ab initio modeling of the energy landscape for screw dislocations in body-centered cubic high-entropy alloys. United Kingdom: N. p., 2020.
Web. doi:10.1038/s41524-020-00377-5.
Yin, Sheng, Ding, Jun, Asta, Mark, & Ritchie, Robert O. Ab initio modeling of the energy landscape for screw dislocations in body-centered cubic high-entropy alloys. United Kingdom. https://doi.org/10.1038/s41524-020-00377-5
Yin, Sheng, Ding, Jun, Asta, Mark, and Ritchie, Robert O. Wed .
"Ab initio modeling of the energy landscape for screw dislocations in body-centered cubic high-entropy alloys". United Kingdom. https://doi.org/10.1038/s41524-020-00377-5.
@article{osti_1643956,
title = {Ab initio modeling of the energy landscape for screw dislocations in body-centered cubic high-entropy alloys},
author = {Yin, Sheng and Ding, Jun and Asta, Mark and Ritchie, Robert O.},
abstractNote = {This is a U.S. government work and not under copyright protection in the U.S.; foreign copyright protection may apply. In traditional body-centered cubic (bcc) metals, the core properties of screw dislocations play a critical role in plastic deformation at low temperatures. Recently, much attention has been focused on refractory high-entropy alloys (RHEAs), which also possess bcc crystal structures. However, unlike face-centered cubic high-entropy alloys (HEAs), there have been far fewer investigations into bcc HEAs, specifically on the possible effects of chemical short-range order (SRO) in these multiple principal element alloys on dislocation mobility. Here, using density functional theory, we investigate the distribution of dislocation core properties in MoNbTaW RHEAs alloys, and how they are influenced by SRO. The average values of the core energies in the RHEA are found to be larger than those in the corresponding pure constituent bcc metals, and are relatively insensitive to the degree of SRO. However, the presence of SRO is shown to have a large effect on narrowing the distribution of dislocation core energies and decreasing the spatial heterogeneity of dislocation core energies in the RHEA. It is argued that the consequences of the mechanical behavior of HEAs is a change in the energy landscape of the dislocations, which would likely heterogeneously inhibit their motion.},
doi = {10.1038/s41524-020-00377-5},
journal = {npj Computational Materials},
number = 1,
volume = 6,
place = {United Kingdom},
year = {Wed Jul 29 00:00:00 EDT 2020},
month = {Wed Jul 29 00:00:00 EDT 2020}
}
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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
Enhanced strength and ductility in a high-entropy alloy via ordered oxygen complexes
journal, November 2018
- Lei, Zhifeng; Liu, Xiongjun; Wu, Yuan
- Nature, Vol. 563, Issue 7732
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
Bond-order potential for molybdenum: Application to dislocation behavior
journal, March 2004
- Mrovec, M.; Nguyen-Manh, D.; Pettifor, D. G.
- Physical Review B, Vol. 69, Issue 9
Local Structure and Short-Range Order in a NiCoCr Solid Solution Alloy
journal, May 2017
- Zhang, F. X.; Zhao, Shijun; Jin, Ke
- Physical Review Letters, Vol. 118, Issue 20
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Screw dislocation mobility in BCC Metals: a refined potential description for α-Fe
journal, August 2011
- Gordon, P. A.; Neeraj, T.; Mendelev, M. I.
- Philosophical Magazine, Vol. 91, Issue 30
QM/MM study of dislocation—hydrogen/helium interactions in α-Fe
journal, July 2011
- Zhao, Yi; Lu, Gang
- Modelling and Simulation in Materials Science and Engineering, Vol. 19, Issue 6
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
Atomic and electronic structures of the 90° partial dislocation in silicon
journal, October 1992
- Bigger, J. R. K.; McInnes, D. A.; Sutton, A. P.
- Physical Review Letters, Vol. 69, Issue 15
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Slip planes in bcc transition metals
journal, June 2013
- Weinberger, C. R.; Boyce, B. L.; Battaile, C. C.
- International Materials Reviews, Vol. 58, Issue 5
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
Interplay between Lattice Distortions, Vibrations and Phase Stability in NbMoTaW High Entropy Alloys
journal, August 2016
- Körmann, Fritz; Sluiter, Marcel
- Entropy, Vol. 18, Issue 8
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
Direct Metal Deposition of Refractory High Entropy Alloy MoNbTaW
journal, January 2016
- Dobbelstein, Henrik; Thiele, Magnus; Gurevich, Evgeny L.
- Physics Procedia, Vol. 83
Elastic energy of a straight dislocation and contribution from core tractions
journal, July 2009
- Clouet, Emmanuel
- Philosophical Magazine, Vol. 89, Issue 19
Kink pair nucleation and critical shear stress
journal, December 1993
- Koizumi, H.; Kirchner, H. O. K.; Suzuki, T.
- Acta Metallurgica et Materialia, Vol. 41, Issue 12
High-entropy alloys
journal, June 2019
- George, Easo P.; Raabe, Dierk; Ritchie, Robert O.
- Nature Reviews Materials, Vol. 4, Issue 8
Quantum effect on thermally activated glide of dislocations
journal, August 2012
- Proville, Laurent; Rodney, David; Marinica, Mihai-Cosmin
- Nature Materials, Vol. 11, Issue 10
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
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000
- Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
- The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
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
Screw dislocation structure and mobility in body centered cubic Fe predicted by a Gaussian Approximation Potential
journal, December 2018
- Maresca, Francesco; Dragoni, Daniele; Csányi, Gábor
- npj Computational Materials, Vol. 4, Issue 1
Atomistic study of non-Schmid effects in the plastic yielding of bcc metals
journal, May 2001
- Ito, K.; Vitek, V.
- Philosophical Magazine A, Vol. 81, Issue 5
First-principles study on the mobility of screw dislocations in bcc iron
journal, May 2012
- Itakura, M.; Kaburaki, H.; Yamaguchi, M.
- Acta Materialia, Vol. 60, Issue 9
Efficient stochastic generation of special quasirandom structures
journal, September 2013
- van de Walle, A.; Tiwary, P.; de Jong, M.
- Calphad, Vol. 42
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
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
Monte Carlo sampling methods using Markov chains and their applications
journal, April 1970
- Hastings, W. K.
- Biometrika, Vol. 57, Issue 1
Ab initio investigation of the Peierls potential of screw dislocations in bcc Fe and W
journal, June 2013
- Ventelon, Lisa; Willaime, F.; Clouet, E.
- Acta Materialia, Vol. 61, Issue 11
Development of new interatomic potentials appropriate for crystalline and liquid iron
journal, December 2003
- Mendelev, M. I.; Han, S.; Srolovitz, D. J.
- Philosophical Magazine, Vol. 83, Issue 35
Predicting yield strengths of noble metal high entropy alloys
journal, January 2018
- Varvenne, Céline; Curtin, William A.
- Scripta Materialia, Vol. 142
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
Dislocation Core Energies and Core Fields from First Principles
journal, February 2009
- Clouet, Emmanuel; Ventelon, Lisa; Willaime, F.
- Physical Review Letters, Vol. 102, Issue 5
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Ab Initio Study of Screw Dislocations in Mo and Ta: A New Picture of Plasticity in bcc Transition Metals
journal, February 2000
- Ismail-Beigi, Sohrab; Arias, T. A.
- Physical Review Letters, Vol. 84, Issue 7
First-principles-based prediction of yield strength in the RhIrPdPtNiCu high-entropy alloy
journal, February 2019
- Yin, Binglun; Curtin, William A.
- npj Computational Materials, Vol. 5, Issue 1
Direct measurement of nanostructural change during in situ deformation of a bulk metallic glass
journal, June 2019
- Pekin, Thomas C.; Ding, Jun; Gammer, Christoph
- Nature Communications, Vol. 10, Issue 1
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
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
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
The glide of screw dislocations in bcc Fe: Atomistic static and dynamic simulations☆
journal, August 2006
- Chaussidon, J.; Fivel, M.; Rodney, D.
- Acta Materialia, Vol. 54, Issue 13
Ab initio modeling of the two-dimensional energy landscape of screw dislocations in bcc transition metals
journal, January 2014
- Dezerald, L.; Ventelon, Lisa; Clouet, E.
- Physical Review B, Vol. 89, Issue 2
Theory of strengthening in fcc high entropy alloys
journal, October 2016
- Varvenne, Céline; Luque, Aitor; Curtin, William A.
- Acta Materialia, Vol. 118
Quantum-based atomistic simulation of materials properties in transition metals
journal, March 2002
- Moriarty, John A.; Belak, James F.; Rudd, Robert E.
- Journal of Physics: Condensed Matter, Vol. 14, Issue 11
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
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
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
Core energy and Peierls stress of a screw dislocation in bcc molybdenum: A periodic-cell tight-binding study
journal, September 2004
- Li, Ju; Wang, Cai-Zhuang; Chang, Jin-Peng
- Physical Review B, Vol. 70, Issue 10
Impact of -band filling on the dislocation properties of bcc transition metals: The case of tantalum-tungsten alloys investigated by density-functional theory
journal, March 2017
- Li, Hong; Draxl, Claudia; Wurster, Stefan
- Physical Review B, Vol. 95, Issue 9
Peierls potential of screw dislocations in bcc transition metals: Predictions from density functional theory
journal, February 2013
- Weinberger, Christopher R.; Tucker, Garritt J.; Foiles, Stephen M.
- Physical Review B, Vol. 87, Issue 5
A critical review of high entropy alloys and related concepts
journal, January 2017
- Miracle, D. B.; Senkov, O. N.
- Acta Materialia, Vol. 122
Short-Range Order and Atomic Displacements in Ni–20 at% Cr Single Crystals
journal, August 1988
- Schönfeld, B.; Reinhard, L.; Kostorz, G.
- physica status solidi (b), Vol. 148, Issue 2
Core structure of a screw dislocation in the b.c.c. lattice and its relation to slip behaviour of α-iron
journal, May 1979
- Takeuchi, S.
- Philosophical Magazine A, Vol. 39, Issue 5
Density functional theory studies of screw dislocation core structures in bcc metals
journal, January 2003
- Frederiksen, Søren L.; Jacobsen, Karsten W.
- Philosophical Magazine, Vol. 83, Issue 3
Interatomic potentials for modelling radiation defects and dislocations in tungsten
journal, September 2013
- Marinica, M-C; Ventelon, Lisa; Gilbert, M. R.
- Journal of Physics: Condensed Matter, Vol. 25, Issue 39
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
Special quasirandom structures
journal, July 1990
- Zunger, Alex; Wei, S.-H.; Ferreira, L. G.
- Physical Review Letters, Vol. 65, Issue 3, p. 353-356
Atomic-scale properties of Ni-based FCC ternary, and quaternary alloys
journal, October 2015
- Tamm, Artur; Aabloo, Alvo; Klintenberg, Mattias
- Acta Materialia, Vol. 99
Some surprising features of the plastic deformation of body-centered cubic metals and alloys
journal, July 1983
- Christian, J. W.
- Metallurgical Transactions A, Vol. 14, Issue 7
Correlation of microdistortions with misfit volumes in High Entropy Alloys
journal, July 2019
- Nöhring, Wolfram Georg; Curtin, W. A.
- Scripta Materialia, Vol. 168
Neutron-scattering and Monte Carlo study of short-range order and atomic interaction in
journal, June 1988
- Schweika, W.; Haubold, H. -G.
- Physical Review B, Vol. 37, Issue 16
Screw dislocation mobility in BCC metals: the role of the compact core on double-kink nucleation
journal, November 2010
- Gordon, P. A.; Neeraj, T.; Li, Y.
- Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 8
Flexible Ab Initio Boundary Conditions: Simulating Isolated Dislocations in bcc Mo and Ta
journal, May 2002
- Woodward, C.; Rao, S. I.
- Physical Review Letters, Vol. 88, Issue 21
Core structure and Peierls potential of screw dislocations in α-Fe from first principles: cluster versus dipole approaches
journal, December 2007
- Ventelon, Lisa; Willaime, F.
- Journal of Computer-Aided Materials Design, Vol. 14, Issue S1
Slip planes and kink properties of screw dislocations in high-purity niobium‡
journal, September 2006
- Seeger, A.; Holzwarth†, U.
- Philosophical Magazine, Vol. 86, Issue 25-26