Unique Challenges for Modeling Defect Dynamics in Concentrated Solid-Solution Alloys

Zhao, Shijun; Weber, William J.; Zhang, Yanwen

doi:10.1007/s11837-017-2461-0

Title: Unique Challenges for Modeling Defect Dynamics in Concentrated Solid-Solution Alloys

Journal Article · Thu Jul 20 00:00:00 EDT 2017 · JOM. Journal of the Minerals, Metals & Materials Society

DOI:https://doi.org/10.1007/s11837-017-2461-0· OSTI ID:1407806

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Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)

Recently developed concentrated solid solution alloys (CSAs) are shown to have improved irradiation performance that strongly depends on the number of alloying elements, alloying species and their concentrations. In contrast to conventional dilute alloys, CSAs are comprised of multiple principal elements randomly situated in a simple crystalline lattice. As a result, the intrinsic disorder has a profound influence on the energy dissipation pathways and defect evolution when these CSAs are subjected to ion irradiation. Extraordinary irradiation resistance, including suppression of void formation by two orders magnitude at an elevated temperature, has been achieved with increasing compositional complexity in CSAs. Yet, the intrinsic disorder poses great challenges to theoretical modelling at the electronic and atomic level. Based on recent computer simulation results from a novel set of Ni-based face-centered cubic CSAs, we demonstrate in this review that how the disorder can be tackled in theoretical modeling and what is the impact of disorder on the defect dynamics. Finally, the unique challenges of describing the energy dissipation and defect evolution in CSAs are discussed.

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

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 1407806

Journal Information:: JOM. Journal of the Minerals, Metals & Materials Society, Vol. 69, Issue 11; ISSN 1047-4838

Publisher:: Springer

Country of Publication:: United States

Language:: English

References (57)

Interstitial loop transformations in FeCr Béland, Laurent Karim; Osetsky, Yuri N.; Stoller, Roger E. Journal of Alloys and Compounds, Vol. 640 https://doi.org/10.1016/j.jallcom.2015.03.173	journal	August 2015
Coherent-Potential Approximation for a Nonoverlapping-Muffin-Tin-Potential Model of Random Substitutional Alloys Gyorffy, B. L. Physical Review B, Vol. 5, Issue 6 https://doi.org/10.1103/PhysRevB.5.2382	journal	March 1972
Damage accumulation in ion-irradiated Ni-based concentrated solid-solution alloys Ullah, Mohammad W.; Aidhy, Dilpuneet S.; Zhang, Yanwen Acta Materialia, Vol. 109 https://doi.org/10.1016/j.actamat.2016.02.048	journal	May 2016
Contribution of the entropy on the thermodynamic equilibrium of vacancies in nickel Metsue, Arnaud; Oudriss, Abdelali; Bouhattate, Jamaa The Journal of Chemical Physics, Vol. 140, Issue 10 https://doi.org/10.1063/1.4867543	journal	March 2014
Enhancing radiation tolerance by controlling defect mobility and migration pathways in multicomponent single-phase alloys Lu, Chenyang; Niu, Liangliang; Chen, Nanjun Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms13564	journal	December 2016
Calculation of proper energy barriers for atomistic kinetic Monte Carlo simulations on rigid lattice with chemical and strain field long-range effects using artificial neural networks Castin, N.; Malerba, L. The Journal of Chemical Physics, Vol. 132, Issue 7 https://doi.org/10.1063/1.3298990	journal	February 2010
Kinetic activation-relaxation technique Béland, Laurent Karim; Brommer, Peter; El-Mellouhi, Fedwa Physical Review E, Vol. 84, Issue 4 https://doi.org/10.1103/PhysRevE.84.046704	journal	October 2011
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
Radiation damage buildup and dislocation evolution in Ni and equiatomic multicomponent Ni-based alloys Levo, E.; Granberg, F.; Fridlund, C. Journal of Nuclear Materials, Vol. 490 https://doi.org/10.1016/j.jnucmat.2017.04.023	journal	July 2017
Ab initio-based diffusion theory and tracer diffusion in Ni–Cr and Ni–Fe alloys Tucker, J. D.; Najafabadi, R.; Allen, T. R. Journal of Nuclear Materials, Vol. 405, Issue 3 https://doi.org/10.1016/j.jnucmat.2010.08.003	journal	October 2010
Generalized cluster description of multicomponent systems Sanchez, J. M.; Ducastelle, F.; Gratias, D. Physica A: Statistical Mechanics and its Applications, Vol. 128, Issue 1-2 https://doi.org/10.1016/0378-4371(84)90096-7	journal	November 1984
High-Entropy Alloys: A Critical Review Tsai, Ming-Hung; Yeh, Jien-Wei Materials Research Letters, Vol. 2, Issue 3 https://doi.org/10.1080/21663831.2014.912690	journal	April 2014
Thermal vacancies in random alloys in the single-site mean-field approximation Ruban, A. V. Physical Review B, Vol. 93, Issue 13 https://doi.org/10.1103/PhysRevB.93.134115	journal	April 2016
Phase stability, point defects, and elastic properties of W-V and W-Ta alloys Muzyk, M.; Nguyen-Manh, D.; Kurzydłowski, K. J. Physical Review B, Vol. 84, Issue 10 https://doi.org/10.1103/PhysRevB.84.104115	journal	September 2011
Ab initio description of monovacancies in paramagnetic austenitic Fe-Cr-Ni alloys Delczeg, L.; Johansson, B.; Vitos, L. Physical Review B, Vol. 85, Issue 17 https://doi.org/10.1103/PhysRevB.85.174101	journal	May 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
Compositional short-range ordering in metallic alloys: Band-filling, charge-transfer, and size effects from a first-principles all-electron Landau-type theory Staunton, J. B.; Johnson, D. D.; Pinski, F. J. Physical Review B, Vol. 50, Issue 3 https://doi.org/10.1103/PhysRevB.50.1450	journal	July 1994
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 Zhao, Shijun; Stocks, G. Malcolm; Zhang, Yanwen Physical Chemistry Chemical Physics, Vol. 18, Issue 34 https://doi.org/10.1039/C6CP05161H	journal	January 2016
Ab initio molecular dynamics investigations of low-energy recoil events in Ni and NiCo Liu, Bin; Yuan, Fenglin; Jin, Ke Journal of Physics: Condensed Matter, Vol. 27, Issue 43 https://doi.org/10.1088/0953-8984/27/43/435006	journal	October 2015
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Formation energy of vacancies in FeCr alloys: Dependence on Cr concentration del Rio, Emma; Sampedro, Jesús M.; Dogo, Harun Journal of Nuclear Materials, Vol. 408, Issue 1 https://doi.org/10.1016/j.jnucmat.2010.10.021	journal	January 2011
On the mobility of vacancy clusters in reduced activation steels: an atomistic study in the Fe–Cr–W model alloy Bonny, G.; Castin, N.; Bullens, J. Journal of Physics: Condensed Matter, Vol. 25, Issue 31 https://doi.org/10.1088/0953-8984/25/31/315401	journal	July 2013
Magnetic and vibrational properties of high-entropy alloys Lucas, M. S.; Mauger, L.; Muñoz, J. A. Journal of Applied Physics, Vol. 109, Issue 7 https://doi.org/10.1063/1.3538936	journal	April 2011
Specific features of defect and mass transport in concentrated fcc alloys Osetsky, Yuri N.; Béland, Laurent K.; Stoller, Roger E. Acta Materialia, Vol. 115 https://doi.org/10.1016/j.actamat.2016.06.018	journal	August 2016
Mechanism of Radiation Damage Reduction in Equiatomic Multicomponent Single Phase Alloys Granberg, F.; Nordlund, K.; Ullah, Mohammad W. Physical Review Letters, Vol. 116, Issue 13 https://doi.org/10.1103/PhysRevLett.116.135504	journal	April 2016
Monovacancy formation energies and Fermi surface topological transitions in Pd-Ag alloys Delczeg-Czirjak, E. K.; Delczeg, L.; Vitos, L. Physical Review B, Vol. 92, Issue 22 https://doi.org/10.1103/PhysRevB.92.224107	journal	December 2015
Multiscale-Multiphysics Modeling of Radiation-Damaged Materials: Embrittlement of Pressure-Vessel Steels Odette, G. R.; Wirth, B. D.; Bacon, D. J. MRS Bulletin, Vol. 26, Issue 3 https://doi.org/10.1557/mrs2001.39	journal	March 2001
Molecular dynamics calculations of displacement threshold energies and replacement collision sequences in copper using a many-body potential Foreman, A. J. E.; English, C. A.; Phythian, W. J. Philosophical Magazine A, Vol. 66, Issue 5 https://doi.org/10.1080/01418619208201583	journal	November 1992
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
Assessment of radiation-induced segregation mechanisms in austenitic and ferritic–martensitic alloys Was, Gary S.; Wharry, Janelle P.; Frisbie, Brian Journal of Nuclear Materials, Vol. 411, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2011.01.031	journal	April 2011
Further development of large-scale atomistic modelling techniques for Fe–Cr alloys Terentyev, D.; Bonny, G.; Castin, N. Journal of Nuclear Materials, Vol. 409, Issue 2 https://doi.org/10.1016/j.jnucmat.2010.09.024	journal	February 2011
Molecular dynamics simulations of threshold displacement energies in Fe Nordlund, K.; Wallenius, J.; Malerba, L. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 246, Issue 2 https://doi.org/10.1016/j.nimb.2006.01.003	journal	May 2006
Point defect properties of ternary fcc Fe-Cr-Ni alloys Wróbel, J. S.; Nguyen-Manh, D.; Dudarev, S. L. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 393 https://doi.org/10.1016/j.nimb.2016.10.024	journal	February 2017
MD description of damage production in displacement cascades in copper and α-iron Bacon, D. J.; Osetsky, Yu. N.; Stoller, R. Journal of Nuclear Materials, Vol. 323, Issue 2-3 https://doi.org/10.1016/j.jnucmat.2003.08.002	journal	December 2003
Kinetic Monte Carlo modeling of cascade aging and damage accumulation in Fe–Cu alloys Monasterio, P. R.; Wirth, B. D.; Odette, G. R. Journal of Nuclear Materials, Vol. 361, Issue 2-3 https://doi.org/10.1016/j.jnucmat.2006.12.022	journal	April 2007
Point defect evolution in Ni, NiFe and NiCr alloys from atomistic simulations and irradiation experiments Aidhy, Dilpuneet S.; Lu, Chenyang; Jin, Ke Acta Materialia, Vol. 99 https://doi.org/10.1016/j.actamat.2015.08.007	journal	October 2015
Influence of chemical disorder on energy dissipation and defect evolution in advanced alloys Zhang, Yanwen; Jin, Ke; Xue, Haizhou Journal of Materials Research, Vol. 31, Issue 16 https://doi.org/10.1557/jmr.2016.269	journal	August 2016
Effects of two-temperature model on cascade evolution in Ni and NiFe Zarkadoula, Eva; Samolyuk, German; Xue, Haizhou Scripta Materialia, Vol. 124 https://doi.org/10.1016/j.scriptamat.2016.06.028	journal	November 2016
Point-defect and threshold displacement energies in Ni ₃ Al II. Events at the displacement threshold Gao, F.; Bacon, D. J. Philosophical Magazine A, Vol. 67, Issue 2 https://doi.org/10.1080/01418619308207159	journal	February 1993
First-principles study of point defects in an fcc Fe-10Ni-20Cr model alloy Piochaud, J. B.; Klaver, T. P. C.; Adjanor, G. Physical Review B, Vol. 89, Issue 2 https://doi.org/10.1103/PhysRevB.89.024101	journal	January 2014
Ferromagnetism versus Antiferromagnetism in Face-Centered-Cubic Iron Pinski, F. J.; Staunton, J.; Gyorffy, B. L. Physical Review Letters, Vol. 56, Issue 19 https://doi.org/10.1103/PhysRevLett.56.2096	journal	May 1986
Preferential diffusion in concentrated solid solution alloys: NiFe, NiCo and NiCoCr Zhao, Shijun; Osetsky, Yuri; Zhang, Yanwen Acta Materialia, Vol. 128 https://doi.org/10.1016/j.actamat.2017.01.056	journal	April 2017
Segregation and migration of species in the CrCoFeNi high entropy alloy Middleburgh, S. C.; King, D. M.; Lumpkin, G. R. Journal of Alloys and Compounds, Vol. 599 https://doi.org/10.1016/j.jallcom.2014.01.135	journal	June 2014
Multiscale modelling of radiation damage and phase transformations: The challenge of FeCr alloys Malerba, Lorenzo; Caro, Alfredo; Wallenius, Janne Journal of Nuclear Materials, Vol. 382, Issue 2-3 https://doi.org/10.1016/j.jnucmat.2008.08.014	journal	December 2008
The effect of alloying nickel with iron on the supersonic ballistic stage of high energy displacement cascades Béland, Laurent Karim; Osetsky, Yuri N.; Stoller, Roger E. Acta Materialia, Vol. 116 https://doi.org/10.1016/j.actamat.2016.06.031	journal	September 2016
Tailoring the physical properties of Ni-based single-phase equiatomic alloys by modifying the chemical complexity Jin, K.; Sales, B. C.; Stocks, G. M. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep20159	journal	February 2016
Influence of chemical disorder on energy dissipation and defect evolution in concentrated solid solution alloys Zhang, Yanwen; Stocks, G. Malcolm; Jin, Ke Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9736	journal	October 2015
Special quasirandom structures Zunger, Alex; Wei, S.-H.; Ferreira, L. G. Physical Review Letters, Vol. 65, Issue 3, p. 353-356 https://doi.org/10.1103/PhysRevLett.65.353	journal	July 1990
Displacement threshold energies in Ni(Al) solid solutions and in Ni3Al Dimitrov, C.; Sitaud, B.; Dimitrov, O. Journal of Nuclear Materials, Vol. 208, Issue 1-2 https://doi.org/10.1016/0022-3115(94)90197-X	journal	January 1994
Ab initio molecular dynamics simulation of interstitial diffusion in Ni–Cr alloys and implications for radiation induced segregation Barnard, L.; Morgan, D. Journal of Nuclear Materials, Vol. 449, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.10.022	journal	June 2014
Ab initio prediction of vacancy properties in concentrated alloys: The case of fcc Cu-Ni Zhang, Xi; Sluiter, Marcel H. F. Physical Review B, Vol. 91, Issue 17 https://doi.org/10.1103/PhysRevB.91.174107	journal	May 2015
Features of primary damage by high energy displacement cascades in concentrated Ni-based alloys Béland, Laurent Karim; Lu, Chenyang; Osetskiy, Yuri N. Journal of Applied Physics, Vol. 119, Issue 8 https://doi.org/10.1063/1.4942533	journal	February 2016
Simulating complex atomistic processes: On-the-fly kinetic Monte Carlo scheme with selective active volumes Xu, Haixuan; Osetsky, Yury N.; Stoller, Roger E. Physical Review B, Vol. 84, Issue 13 https://doi.org/10.1103/PhysRevB.84.132103	journal	October 2011
Correlated recombination and annealing of point defects in dilute and concentrated Fe–Cr alloys Terentyev, D.; Castin, N.; Ortiz, C. J. Journal of Physics: Condensed Matter, Vol. 24, Issue 47 https://doi.org/10.1088/0953-8984/24/47/475404	journal	November 2012
Vacancies in ordered and disordered binary alloys treated with the cluster expansion Van der Ven, A.; Ceder, G. Physical Review B, Vol. 71, Issue 5 https://doi.org/10.1103/PhysRevB.71.054102	journal	February 2005
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
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

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