Structural and chemical disorder enhance point defect diffusion and atomic transport in Ni3Al-based γ' phase
Abstract
The ordered L12 γ' Ni3Al intermetallic inclusions are routinely used as strengthening constituents in Ni-based superalloys and recent high-entropy alloys. As there are different metallic elements relative to the alloy matrix, the composition of γ' phase inclusions usually suffers some variations. In this work, we studied the elemental partition and its influence on atomic transport properties in a model (NiCo)3Al γ' phase with chemical and structural disorder. Combining the Monte Carlo and molecular static techniques, we first determined the elemental distribution in such compositionally-complexed γ' phase. The results suggest that Co tends to segregate, which profoundly influences defect energetics and diffusion properties. By modeling thermally activated diffusion by molecular dynamics, we found that chemical disorder induced by Co can enhance vacancy diffusion while significantly suppress diffusion via interstitial atom migration, as compared to the stoichiometric γ' Ni3Al. We further reveal that these observations are closely related to the defect energetics in these systems. Furthermore, our results explain the effects of disorder, long- and short-range orders on the diffusion properties in multicomponent intermetallic alloys, which helps to understand the stability and, thus, γ'-phase-assisted strengthening at different conditions including annealing and irradiation.
- Authors:
-
[1];
[2]
- City Univ. of Hong Kong (Hong Kong)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1817389
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Acta Materialia
- Additional Journal Information:
- Journal Volume: 207; Journal Issue: 1; Journal ID: ISSN 1359-6454
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Point defect diffusion; Atomic transport; Structural disorder; Chemical disorder; Ni-Al alloys; γ′ phase; High-entropy alloys; Molecular dynamics
Citation Formats
Zhao, Shijun, and Osetsky, Yuri N. Structural and chemical disorder enhance point defect diffusion and atomic transport in Ni3Al-based γ' phase. United States: N. p., 2021.
Web. doi:10.1016/j.actamat.2021.116704.
Zhao, Shijun, & Osetsky, Yuri N. Structural and chemical disorder enhance point defect diffusion and atomic transport in Ni3Al-based γ' phase. United States. https://doi.org/10.1016/j.actamat.2021.116704
Zhao, Shijun, and Osetsky, Yuri N. Fri .
"Structural and chemical disorder enhance point defect diffusion and atomic transport in Ni3Al-based γ' phase". United States. https://doi.org/10.1016/j.actamat.2021.116704. https://www.osti.gov/servlets/purl/1817389.
@article{osti_1817389,
title = {Structural and chemical disorder enhance point defect diffusion and atomic transport in Ni3Al-based γ' phase},
author = {Zhao, Shijun and Osetsky, Yuri N.},
abstractNote = {The ordered L12 γ' Ni3Al intermetallic inclusions are routinely used as strengthening constituents in Ni-based superalloys and recent high-entropy alloys. As there are different metallic elements relative to the alloy matrix, the composition of γ' phase inclusions usually suffers some variations. In this work, we studied the elemental partition and its influence on atomic transport properties in a model (NiCo)3Al γ' phase with chemical and structural disorder. Combining the Monte Carlo and molecular static techniques, we first determined the elemental distribution in such compositionally-complexed γ' phase. The results suggest that Co tends to segregate, which profoundly influences defect energetics and diffusion properties. By modeling thermally activated diffusion by molecular dynamics, we found that chemical disorder induced by Co can enhance vacancy diffusion while significantly suppress diffusion via interstitial atom migration, as compared to the stoichiometric γ' Ni3Al. We further reveal that these observations are closely related to the defect energetics in these systems. Furthermore, our results explain the effects of disorder, long- and short-range orders on the diffusion properties in multicomponent intermetallic alloys, which helps to understand the stability and, thus, γ'-phase-assisted strengthening at different conditions including annealing and irradiation.},
doi = {10.1016/j.actamat.2021.116704},
journal = {Acta Materialia},
number = 1,
volume = 207,
place = {United States},
year = {Fri Jan 29 00:00:00 EST 2021},
month = {Fri Jan 29 00:00:00 EST 2021}
}
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Works referenced in this record:
High-resolution electron microscopy of dislocation ribbons in a CMSX-4 superalloy single crystal
journal, July 2012
- Vorontsov, V. A.; Kovarik, L.; Mills, M. J.
- Acta Materialia, Vol. 60, Issue 12
Development of high-strength Co-free high-entropy alloys hardened by nanosized precipitates
journal, April 2018
- Zhao, Y. L.; Yang, T.; Zhu, J. H.
- Scripta Materialia, Vol. 148
Development of an interatomic potential for the Ni-Al system
journal, December 2009
- Purja Pun, G. P.; Mishin, Y.
- Philosophical Magazine, Vol. 89, Issue 34-36
Atomistic phase field chemomechanical modeling of dislocation-solute-precipitate interaction in Ni–Al–Co
journal, August 2019
- Mianroodi, Jaber Rezaei; Shanthraj, Pratheek; Kontis, Paraskevas
- Acta Materialia, Vol. 175
Diffusion in Intermetallics
journal, January 1996
- Mehrer, Helmut
- Materials Transactions, JIM, Vol. 37, Issue 6
Tunable chemical complexity to control atomic diffusion in alloys
journal, April 2020
- Osetsky, Yuri; Barashev, Alexander V.; Béland, Laurent K.
- npj Computational Materials, Vol. 6, Issue 1
Local-environment dependence of stacking fault energies in concentrated solid-solution alloys
journal, February 2019
- Zhao, Shijun; Osetsky, Yuri; Stocks, G. Malcolm
- npj Computational Materials, Vol. 5, Issue 1
Short-Range Order and Long-Range Order Parameters
journal, May 1965
- Cowley, J. M.
- Physical Review, Vol. 138, Issue 5A
Preferential diffusion in concentrated solid solution alloys: NiFe, NiCo and NiCoCr
journal, April 2017
- Zhao, Shijun; Osetsky, Yuri; Zhang, Yanwen
- Acta Materialia, Vol. 128
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
Atomistic modeling of the reordering process of γ′ disordered particles in Ni-Al alloys
journal, September 2016
- Martínez, Enrique; Soisson, Frédéric; Caro, Alfredo
- Journal of Nuclear Materials, Vol. 478
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
Nickel-Based Superalloys for Advanced Turbine Engines: Chemistry, Microstructure and Properties
journal, March 2006
- Pollock, Tresa M.; Tin, Sammy
- Journal of Propulsion and Power, Vol. 22, Issue 2
High-Entropy Alloys: A Critical Review
journal, April 2014
- Tsai, Ming-Hung; Yeh, Jien-Wei
- Materials Research Letters, Vol. 2, Issue 3
High-content ductile coherent nanoprecipitates achieve ultrastrong high-entropy alloys
journal, October 2018
- Liang, Yao-Jian; Wang, Linjing; Wen, Yuren
- Nature Communications, Vol. 9, Issue 1
Atomistic Study of Diffusional Mass Transport in Metals
journal, January 2001
- Osetsky, Yu. N.
- Defect and Diffusion Forum, Vol. 188-190
First-principles study of self- and solute diffusion mechanisms in -Ni Al
journal, July 2012
- Gopal, Priya; Srinivasan, S. G.
- Physical Review B, Vol. 86, Issue 1
Diffusion of point defects in ordered and disordered Ni–Fe alloys
journal, October 2019
- Zhao, Shijun; Osetsky, Yuri; Zhang, Yanwen
- Journal of Alloys and Compounds, Vol. 805
Computer simulations of disordering kinetics in irradiated intermetallic compounds
journal, November 1994
- Spaczér, M.; Caro, A.; Victoria, M.
- Physical Review B, Vol. 50, Issue 18
Microtwinning and other shearing mechanisms at intermediate temperatures in Ni-based superalloys
journal, August 2009
- Kovarik, L.; Unocic, R. R.; Li, Ju
- Progress in Materials Science, Vol. 54, Issue 6
Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985
- Hoover, William G.
- Physical Review A, Vol. 31, Issue 3
Segregation at stacking faults within the γ′ phase of two Ni-base superalloys following intermediate temperature creep
journal, January 2015
- Viswanathan, G. B.; Shi, R.; Genc, A.
- Scripta Materialia, Vol. 94
Atomistic simulations of diffusion mechanisms in stoichiometric Ni 3 Al
journal, January 2006
- Duan, Jinsong
- Journal of Physics: Condensed Matter, Vol. 18, Issue 4
L1 2 -strengthened high-entropy alloys for advanced structural applications
journal, June 2018
- Yang, Tao; Zhao, Yilu; Liu, Weihong
- Journal of Materials Research, Vol. 33, Issue 19
Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni 0.5 Co 0.5 , Ni 0.5 Fe 0.5 , Ni 0.8 Fe 0.2 and Ni 0.8 Cr 0.2
journal, January 2016
- Zhao, Shijun; Stocks, G. Malcolm; Zhang, Yanwen
- Physical Chemistry Chemical Physics, Vol. 18, Issue 34
Exceptional nanostructure stability and its origins in the CoCrNi-based precipitation-strengthened medium-entropy alloy
journal, January 2019
- Zhao, Yilu; Yang, Tao; Han, Bin
- Materials Research Letters, Vol. 7, Issue 4
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
On the existence and origin of sluggish diffusion in chemically disordered concentrated alloys
journal, June 2018
- Osetsky, Yuri N.; Béland, Laurent K.; Barashev, Alexander V.
- Current Opinion in Solid State and Materials Science, Vol. 22, Issue 3
Specific features of defect and mass transport in concentrated fcc alloys
journal, August 2016
- Osetsky, Yuri N.; Béland, Laurent K.; Stoller, Roger E.
- Acta Materialia, Vol. 115
A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984
- Nosé, Shuichi
- The Journal of Chemical Physics, Vol. 81, Issue 1
A precipitation-hardened high-entropy alloy with outstanding tensile properties
journal, January 2016
- He, J. Y.; Wang, H.; Huang, H. L.
- Acta Materialia, Vol. 102
Modelling of dissolution profiles of ordered particles under irradiation
journal, May 1999
- Abromeit, C.; Camus, E.; Matsumura, S.
- Journal of Nuclear Materials, Vol. 271-272
Monte Carlo sampling methods using Markov chains and their applications
journal, April 1970
- Hastings, W. K.
- Biometrika, Vol. 57, Issue 1
Composition evolution of gamma prime nanoparticles in the Ti-doped CoFeCrNi high entropy alloy
journal, April 2018
- Han, Bin; Wei, Jie; Tong, Yang
- Scripta Materialia, Vol. 148
Phase stability under irradiation: Ballistic effects
journal, August 1984
- Martin, G.
- Physical Review B, Vol. 30, Issue 3