Effect of atomic order/disorder on vacancy clustering in concentrated NiFe alloys
Abstract
Using molecular dynamics simulations, we elucidate in this paper the effect of atomic structure on vacancy clustering in ordered (L10) and random NiFe. Based on our simulations, we predict the vacancy evolution to be in complete contrast between the two systems. While large vacancy clusters, i.e., stacking fault tetrahedra (SFT) are formed in the random structure, no clustering is observed in the ordered-L10 structure. Similar simulations are performed on L10-CuAu and L10-TiAl to understand whether SFT formation is generic in L10 structures, or is specific to NiFe. Both materials show SFT formation, thereby highlighting specific defect energetics in L10 NiFe that lead to the lack of vacancy clustering. We elucidate that L10-NiFe has unique thermodynamic and kinetic defect energetics, i.e., antisite energies, vacancy sublattice preference, and directional migration energy barriers that collectively lead to the lack of vacancy clustering. Finally, understanding such defect energetics could open avenues to prevent defect clustering in the vision towards development of radiation-tolerant concentrated alloys for nuclear reactor applications.
- Authors:
-
- University of Wyoming, Laramie, WY (United States)
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- University of Tennessee, Knoxville, TN (United States); Oak Ridge National Laboratory (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:
- 1423019
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Computational Materials Science
- Additional Journal Information:
- Journal Volume: 147; Journal ID: ISSN 0927-0256
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 22 GENERAL STUDIES OF NUCLEAR REACTORS; molecular dynamics simulations; irradiated metals; diffusion mechanism; stacking fault tetrahedron; L10-structure ordered alloys
Citation Formats
Chakraborty, D., Harms, A., Ullah, Mohammad W., Weber, W. J., and Aidhy, D. S. Effect of atomic order/disorder on vacancy clustering in concentrated NiFe alloys. United States: N. p., 2018.
Web. doi:10.1016/j.commatsci.2018.02.011.
Chakraborty, D., Harms, A., Ullah, Mohammad W., Weber, W. J., & Aidhy, D. S. Effect of atomic order/disorder on vacancy clustering in concentrated NiFe alloys. United States. https://doi.org/10.1016/j.commatsci.2018.02.011
Chakraborty, D., Harms, A., Ullah, Mohammad W., Weber, W. J., and Aidhy, D. S. Thu .
"Effect of atomic order/disorder on vacancy clustering in concentrated NiFe alloys". United States. https://doi.org/10.1016/j.commatsci.2018.02.011. https://www.osti.gov/servlets/purl/1423019.
@article{osti_1423019,
title = {Effect of atomic order/disorder on vacancy clustering in concentrated NiFe alloys},
author = {Chakraborty, D. and Harms, A. and Ullah, Mohammad W. and Weber, W. J. and Aidhy, D. S.},
abstractNote = {Using molecular dynamics simulations, we elucidate in this paper the effect of atomic structure on vacancy clustering in ordered (L10) and random NiFe. Based on our simulations, we predict the vacancy evolution to be in complete contrast between the two systems. While large vacancy clusters, i.e., stacking fault tetrahedra (SFT) are formed in the random structure, no clustering is observed in the ordered-L10 structure. Similar simulations are performed on L10-CuAu and L10-TiAl to understand whether SFT formation is generic in L10 structures, or is specific to NiFe. Both materials show SFT formation, thereby highlighting specific defect energetics in L10 NiFe that lead to the lack of vacancy clustering. We elucidate that L10-NiFe has unique thermodynamic and kinetic defect energetics, i.e., antisite energies, vacancy sublattice preference, and directional migration energy barriers that collectively lead to the lack of vacancy clustering. Finally, understanding such defect energetics could open avenues to prevent defect clustering in the vision towards development of radiation-tolerant concentrated alloys for nuclear reactor applications.},
doi = {10.1016/j.commatsci.2018.02.011},
journal = {Computational Materials Science},
number = ,
volume = 147,
place = {United States},
year = {Thu Feb 22 00:00:00 EST 2018},
month = {Thu Feb 22 00:00:00 EST 2018}
}
Works referenced in this record:
High-entropy alloy: challenges and prospects
journal, July 2016
- Ye, Y. F.; Wang, Q.; Lu, J.
- Materials Today, Vol. 19, Issue 6
A critical review of high entropy alloys and related concepts
journal, January 2017
- Miracle, D. B.; Senkov, O. N.
- Acta Materialia, Vol. 122
Influence of chemical disorder on energy dissipation and defect evolution in concentrated solid solution alloys
journal, October 2015
- Zhang, Yanwen; Stocks, G. Malcolm; Jin, Ke
- Nature Communications, Vol. 6, Issue 1
Influence of chemical disorder on energy dissipation and defect evolution in advanced alloys
journal, August 2016
- Zhang, Yanwen; Jin, Ke; Xue, Haizhou
- Journal of Materials Research, Vol. 31, Issue 16
Direct Observation of Defect Range and Evolution in Ion-Irradiated Single Crystalline Ni and Ni Binary Alloys
journal, February 2016
- Lu, Chenyang; Jin, Ke; Béland, Laurent K.
- Scientific Reports, Vol. 6, Issue 1
Effects of compositional complexity on the ion-irradiation induced swelling and hardening in Ni-containing equiatomic alloys
journal, July 2016
- Jin, K.; Lu, C.; Wang, L. M.
- Scripta Materialia, Vol. 119
Atomic-level heterogeneity and defect dynamics in concentrated solid-solution alloys
journal, October 2017
- Zhang, Yanwen; Zhao, Shijun; Weber, William J.
- Current Opinion in Solid State and Materials Science, Vol. 21, Issue 5
Microstructural stability and mechanical behavior of FeNiMnCr high entropy alloy under ion irradiation
journal, July 2016
- Kumar, N. A. P. Kiran; Li, C.; Leonard, K. J.
- Acta Materialia, Vol. 113
Void formation in solution-treated aisi 316 and 321 stainless steels under 46.5 mev ni6+ irradiation
journal, April 1976
- Hudson, J. A.
- Journal of Nuclear Materials, Vol. 60, Issue 1
Comparison of radiation-induced segregation in ultrafine-grained and conventional 316 austenitic stainless steels
journal, May 2011
- Etienne, A.; Radiguet, B.; Cunningham, N. J.
- Ultramicroscopy, Vol. 111, Issue 6
Point defect evolution in Ni, NiFe and NiCr alloys from atomistic simulations and irradiation experiments
journal, October 2015
- Aidhy, Dilpuneet S.; Lu, Chenyang; Jin, Ke
- Acta Materialia, Vol. 99
Damage accumulation in ion-irradiated Ni-based concentrated solid-solution alloys
journal, May 2016
- Ullah, Mohammad W.; Aidhy, Dilpuneet S.; Zhang, Yanwen
- Acta Materialia, Vol. 109
Decomposition of the single-phase high-entropy alloy CrMnFeCoNi after prolonged anneals at intermediate temperatures
journal, June 2016
- Otto, F.; Dlouhý, A.; Pradeep, K. G.
- Acta Materialia, Vol. 112
Insights into the phase diagram of the CrMnFeCoNi high entropy alloy
journal, April 2015
- Laurent-Brocq, Mathilde; Akhatova, Alfiya; Perrière, Loïc
- Acta Materialia, Vol. 88
Mechanisms of radiation-induced segregation in CrFeCoNi-based single-phase concentrated solid solution alloys
journal, March 2017
- He, Mo-Rigen; Wang, Shuai; Shi, Shi
- Acta Materialia, Vol. 126
L10 phase formation in ternary FePdNi alloys
journal, November 2015
- Montes-Arango, A. M.; Bordeaux, N. C.; Liu, J.
- Journal of Alloys and Compounds, Vol. 648
The thermodynamics of tetrataenite and awaruite: A review of the Fe-Ni phase diagram
journal, September 2003
- Howald, Reed A.
- Metallurgical and Materials Transactions A, Vol. 34, Issue 9
Determination of the Fe−Ni phase diagram below 400°C
journal, April 1989
- Reuter, K. B.; Williams, D. B.; Goldstein, J. I.
- Metallurgical Transactions A, Vol. 20, Issue 4
Mössbauer spectroscopy of an ordered phase (superstructure) of FeNi in an iron meteorite
journal, August 1977
- Petersen, J. F.; Aydin, M.; Knudsen, J. M.
- Physics Letters A, Vol. 62, Issue 3
Defect generation and analysis in mechanically alloyed stoichiometric Fe–Ni alloys
journal, June 2015
- Geng, Yunlong; Ablekim, Tursunjan; Koten, Mark A.
- Journal of Alloys and Compounds, Vol. 633
Formation of FeNi with L 1 0 -ordered structure using high-pressure torsion
journal, September 2014
- Lee, Seungwon; Edalati, Kaveh; Iwaoka, Hideaki
- Philosophical Magazine Letters, Vol. 94, Issue 10
Magnetic Properties of an Iron—Nickel Single Crystal Ordered by Neutron Bombardment
journal, March 1964
- Néel, L.; Pauleve, J.; Pauthenet, R.
- Journal of Applied Physics, Vol. 35, Issue 3
Thermodynamic and kinetic parameters of the chemical order–disorder transformation in L10 FeNi (tetrataenite)
journal, January 2016
- Bordeaux, N.; Montes-Arango, A. M.; Liu, J.
- Acta Materialia, Vol. 103
Formation and growth of stacking fault tetrahedra in Ni via vacancy aggregation mechanism
journal, March 2016
- Aidhy, Dilpuneet S.; Lu, Chenyang; Jin, Ke
- Scripta Materialia, Vol. 114
Effects of chemical alternation on damage accumulation in concentrated solid-solution alloys
journal, June 2017
- Ullah, Mohammad W.; Xue, Haizhou; Velisa, Gihan
- Scientific Reports, Vol. 7, Issue 1
Cr-induced fast vacancy cluster formation and high Ni diffusion in concentrated Ni-Fe-Cr alloys
journal, November 2017
- Chakraborty, Debajit; Aidhy, Dilpuneet S.
- Journal of Alloys and Compounds, Vol. 725
Cu-Au, Ag-Au, Cu-Ag, and Ni-Au intermetallics: First-principles study of temperature-composition phase diagrams and structures
journal, March 1998
- Ozoliņš, V.; Wolverton, C.; Zunger, Alex
- Physical Review B, Vol. 57, Issue 11
The Al–B–Nb–Ti system
journal, October 2008
- Witusiewicz, V. T.; Bondar, A. A.; Hecht, U.
- Journal of Alloys and Compounds, Vol. 465, Issue 1-2
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
Interatomic potential for studying ageing under irradiation in stainless steels: the FeNiCr model alloy
journal, October 2013
- Bonny, G.; Castin, N.; Terentyev, D.
- Modelling and Simulation in Materials Science and Engineering, Vol. 21, Issue 8
Interatomic potentials for atomistic simulations of the Ti-Al system
journal, July 2003
- Zope, Rajendra R.; Mishin, Y.
- Physical Review B, Vol. 68, Issue 2
Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers
journal, April 2004
- Zhou, X. W.; Johnson, R. A.; Wadley, H. N. G.
- Physical Review B, Vol. 69, Issue 14
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
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
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
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
High-precision sampling for Brillouin-zone integration in metals
journal, August 1989
- Methfessel, M.; Paxton, A. T.
- Physical Review B, Vol. 40, Issue 6
Röntgenographische und elektrische Untersuchungen des CuAu-Systems
journal, January 1936
- Johansson, C. H.; Linde, J. O.
- Annalen der Physik, Vol. 417, Issue 1
First-principles calculations of the phase diagrams of noble metals: Cu-Au, Cu-Ag, and Ag-Au
journal, September 1987
- Wei, S. -H.; Mbaye, A. A.; Ferreira, L. G.
- Physical Review B, Vol. 36, Issue 8
Molecular dynamics simulation of ion ranges in the 1–100 keV energy range
journal, March 1995
- Nordlund, K.
- Computational Materials Science, Vol. 3, Issue 4
Defect production in collision cascades in elemental semiconductors and fcc metals
journal, April 1998
- Nordlund, K.; Ghaly, M.; Averback, R. S.
- Physical Review B, Vol. 57, Issue 13