Predictive Crystal Plasticity Modeling of Single Crystal Nickel Based on First-Principles Calculations

Shimanek, John D.; Qin, Shipin; Shang, Shun-Li; Liu, Zi-Kui; Beese, Allison M.

doi:10.1007/s11837-022-05175-6

Title: Predictive Crystal Plasticity Modeling of Single Crystal Nickel Based on First-Principles Calculations

Journal Article · 15 February 2022 · JOM. Journal of the Minerals, Metals & Materials Society

DOI:https://doi.org/10.1007/s11837-022-05175-6· OSTI ID:1976737

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Research Organization:: Pennsylvania State Univ., University Park, PA (United States); Krell Institute, Ames, IA (United States); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Advanced Research Projects Agency - Energy (ARPA-E)

DOE Contract Number:: AR0001435; FE0031553; NA0003960; AC02-05CH11231

OSTI ID:: 1976737

Journal Information:: JOM. Journal of the Minerals, Metals & Materials Society, Vol. 74, Issue 4; ISSN 1047-4838

Publisher:: Springer

Country of Publication:: United States

Language:: English

References (59)

Plastic deformation of nickel single crystals at low temperatures Haasen, Peter Philosophical Magazine, Vol. 3, Issue 28 https://doi.org/10.1080/14786435808236826	journal	April 1958
Size-affected single-slip behavior of pure nickel microcrystals Dimiduk, D. M.; Uchic, M. D.; Parthasarathy, T. A. Acta Materialia, Vol. 53, Issue 15 https://doi.org/10.1016/j.actamat.2005.05.023	journal	September 2005
Size effect on strength and strain hardening of small-scale [111] nickel compression pillars Frick, C. P.; Clark, B. G.; Orso, S. Materials Science and Engineering: A, Vol. 489, Issue 1-2 https://doi.org/10.1016/j.msea.2007.12.038	journal	August 2008
A continuum model for intermittent deformation of single crystal micropillars Zhang, Xu; Shang, Fulin International Journal of Solids and Structures, Vol. 51, Issue 10 https://doi.org/10.1016/j.ijsolstr.2013.11.002	journal	May 2014
Finite element investigation of size effects on the mechanical behavior of nickel single crystals Keller, C.; Habraken, A. M.; Duchene, L. Materials Science and Engineering: A, Vol. 550 https://doi.org/10.1016/j.msea.2012.04.085	journal	July 2012
Overview of constitutive laws, kinematics, homogenization and multiscale methods in crystal plasticity finite-element modeling: Theory, experiments, applications Roters, F.; Eisenlohr, P.; Hantcherli, L. Acta Materialia, Vol. 58, Issue 4 https://doi.org/10.1016/j.actamat.2009.10.058	journal	February 2010
Crystal plasticity finite-element analysis versus experimental results of pyramidal indentation into (001) fcc single crystal Eidel, Bernhard Acta Materialia, Vol. 59, Issue 4 https://doi.org/10.1016/j.actamat.2010.11.042	journal	February 2011
Modeling and experiments on the indentation deformation and recrystallization of a single-crystal nickel-base superalloy Zambaldi, C.; Roters, F.; Raabe, D. Materials Science and Engineering: A, Vol. 454-455 https://doi.org/10.1016/j.msea.2006.11.068	journal	April 2007
Finite element analysis of the free surface effects on the mechanical behavior of thin nickel polycrystals Keller, C.; Hug, E.; Habraken, A. M. International Journal of Plasticity, Vol. 29 https://doi.org/10.1016/j.ijplas.2011.08.007	journal	February 2012
X-ray microdiffraction and strain gradient crystal plasticity studies of geometrically necessary dislocations near a Ni bicrystal grain boundary Ohashi, Tetsuya; Barabash, R. I.; Pang, J. W. L. International Journal of Plasticity, Vol. 25, Issue 5 https://doi.org/10.1016/j.ijplas.2008.04.009	journal	May 2009
Crystal plasticity FE modeling of Ti alloys for a range of strain-rates. Part II: Image-based model with experimental validation Ghosh, Somnath; Shahba, Ahmad; Tu, Xiaohui International Journal of Plasticity, Vol. 87 https://doi.org/10.1016/j.ijplas.2016.09.003	journal	December 2016
Temperature-dependent crystal-plasticity model for magnesium: A bottom-up approach Liu, Qiang; Roy, Anish; Silberschmidt, Vadim V. Mechanics of Materials, Vol. 113 https://doi.org/10.1016/j.mechmat.2017.07.008	journal	October 2017
Solute-induced solid-solution softening and hardening in bcc tungsten Hu, Yong-Jie; Fellinger, Michael R.; Butler, Brady G. Acta Materialia, Vol. 141 https://doi.org/10.1016/j.actamat.2017.09.019	journal	December 2017
Dislocation multi-junctions and strain hardening Bulatov, Vasily V.; Hsiung, Luke L.; Tang, Meijie Nature, Vol. 440, Issue 7088 https://doi.org/10.1038/nature04658	journal	April 2006
Lattice Green function for extended defect calculations: Computation and error estimation with long-range forces Trinkle, D. R. Physical Review B, Vol. 78, Issue 1 https://doi.org/10.1103/PhysRevB.78.014110	journal	July 2008
Computation of the lattice Green function for a dislocation Tan, Anne Marie Z.; Trinkle, Dallas R. Physical Review E, Vol. 94, Issue 2 https://doi.org/10.1103/PhysRevE.94.023308	journal	August 2016
Ideal Pure Shear Strength of Aluminum and Copper Ogata, S. Science, Vol. 298, Issue 5594 https://doi.org/10.1126/science.1076652	journal	October 2002
Temperature-dependent ideal strength and stacking fault energy of fcc Ni: a first-principles study of shear deformation Shang, S. L.; Wang, W. Y.; Wang, Y. Journal of Physics: Condensed Matter, Vol. 24, Issue 15 https://doi.org/10.1088/0953-8984/24/15/155402	journal	March 2012
Fifty-year study of the Peierls-Nabarro stress Nabarro, F. R. N. Materials Science and Engineering: A, Vol. 234-236 https://doi.org/10.1016/S0921-5093(97)00184-6	journal	August 1997
Prediction of Peierls stresses for different crystals Wang, J. N. Materials Science and Engineering: A, Vol. 206, Issue 2 https://doi.org/10.1016/0921-5093(95)09982-4	journal	February 1996
Large-scale dislocation dynamics simulations of strain hardening of Ni microcrystals under tensile loading Rao, S. I.; Woodward, C.; Akdim, B. Acta Materialia, Vol. 164 https://doi.org/10.1016/j.actamat.2018.10.047	journal	February 2019
Dislocation Mean Free Paths and Strain Hardening of Crystals Devincre, B.; Hoc, T.; Kubin, L. Science, Vol. 320, Issue 5884 https://doi.org/10.1126/science.1156101	journal	June 2008
From Dislocation Junctions to Forest Hardening Madec, R.; Devincre, B.; Kubin, L. P. Physical Review Letters, Vol. 89, Issue 25 https://doi.org/10.1103/PhysRevLett.89.255508	journal	December 2002
Mesoscopic Analysis of Structure and Strength of Dislocation Junctions in fcc Metals Shenoy, V. B.; Kukta, R. V.; Phillips, R. Physical Review Letters, Vol. 84, Issue 7 https://doi.org/10.1103/PhysRevLett.84.1491	journal	February 2000
Quantitative prediction of solute strengthening in aluminium alloys Leyson, Gerard Paul M.; Curtin, William A.; Hector, Louis G. Nature Materials, Vol. 9, Issue 9 https://doi.org/10.1038/nmat2813	journal	August 2010
Dislocation core structures in Ni-based superalloys computed using a density functional theory based flexible boundary condition approach Tan, Anne Marie Z.; Woodward, Christopher; Trinkle, Dallas R. Physical Review Materials, Vol. 3, Issue 3 https://doi.org/10.1103/PhysRevMaterials.3.033609	journal	March 2019
The Peierls Stress of Dislocations: An Analytic Formula Joós, B.; Duesbery, M. S. Physical Review Letters, Vol. 78, Issue 2 https://doi.org/10.1103/PhysRevLett.78.266	journal	January 1997
Generalized-stacking-fault energy surface and dislocation properties of aluminum Lu, Gang; Kioussis, Nicholas; Bulatov, Vasily V. Physical Review B, Vol. 62, Issue 5 https://doi.org/10.1103/PhysRevB.62.3099	journal	August 2000
Modeling dislocation cores inSrTiO3using the Peierls-Nabarro model Ferré, Denise; Carrez, Philippe; Cordier, Patrick Physical Review B, Vol. 77, Issue 1 https://doi.org/10.1103/PhysRevB.77.014106	journal	January 2008
Singular orientations and faceted motion of dislocations in body-centered cubic crystals Kang, K.; Bulatov, V. V.; Cai, W. Proceedings of the National Academy of Sciences, Vol. 109, Issue 38 https://doi.org/10.1073/pnas.1206079109	journal	September 2012
The Size Effect of Thin Films on the Peierls Stress of Edge Dislocations Lee, Chin-Long Mathematics and Mechanics of Solids, Vol. 13, Issue 3-4 https://doi.org/10.1177/1081286507086904	journal	May 2008
An analysis of nonuniform and localized deformation in ductile single crystals Peirce, D.; Asaro, R. J.; Needleman, A. Acta Metallurgica, Vol. 30, Issue 6 https://doi.org/10.1016/0001-6160(82)90005-0	journal	June 1982
Crystal Plasticity Asaro, R. J. Journal of Applied Mechanics, Vol. 50, Issue 4b https://doi.org/10.1115/1.3167205	journal	December 1983
Plastic material parameters and plastic anisotropy of tungsten single crystal: a spherical micro-indentation study Yao, W. Z.; Krill, C. E.; Albinski, B. Journal of Materials Science, Vol. 49, Issue 10 https://doi.org/10.1007/s10853-014-8080-z	journal	February 2014
Berkovich nanoindentation study of monocrystalline tungsten: a crystal plasticity study of surface pile-up deformation Yao, W. Z.; You, J. H. Philosophical Magazine, Vol. 97, Issue 17 https://doi.org/10.1080/14786435.2017.1299237	journal	March 2017
Indentation analysis of mechanical behaviour of torsion-processed single-crystal copper by crystal plasticity finite-element method modelling Liu, Mao; Tieu, Kiet Anh; Zhou, Kun Philosophical Magazine, Vol. 96, Issue 3 https://doi.org/10.1080/14786435.2015.1128127	journal	January 2016
Characterization methods for metallic wires in electronic packages Lederer, Martin; Khatibi, Golta; Mazloum-Nejadari, Ali 2016 39th International Spring Seminar on Electronics Technology (ISSE) https://doi.org/10.1109/ISSE.2016.7563184	conference	May 2016
Crystal plastic modeling on fatigue properties for aluminum alloy friction stir welded joint Sun, Guoqin; Chen, Yajing; Wei, Xinhai Materials Science and Engineering: A, Vol. 728 https://doi.org/10.1016/j.msea.2018.04.112	journal	June 2018
Experiments and crystal plasticity finite element simulations of nanoindentation on Ti–6Al–4V alloy Han, Fengbo; Tang, Bin; Kou, Hongchao Materials Science and Engineering: A, Vol. 625 https://doi.org/10.1016/j.msea.2014.11.090	journal	February 2015
The sources of the micro stress and strain inhomogeneity in dual phase steels Zarei, Sajad; Nedoushan, Reza Jafari; Atapour, Masoud Materials Science and Engineering: A, Vol. 674 https://doi.org/10.1016/j.msea.2016.07.028	journal	September 2016
Generalized stacking fault energy, ideal strength and twinnability of dilute Mg-based alloys: A first-principles study of shear deformation Shang, S. L.; Wang, W. Y.; Zhou, B. C. Acta Materialia, Vol. 67 https://doi.org/10.1016/j.actamat.2013.12.019	journal	April 2014
Shear deformation, ideal strength, and stacking fault formation of fcc metals: A density-functional study of Al and Cu Jahnátek, Michal; Hafner, Jürgen; Krajčí, Marián Physical Review B, Vol. 79, Issue 22 https://doi.org/10.1103/PhysRevB.79.224103	journal	June 2009
First-principles elastic constants of α- and θ-Al2O3 Shang, Shunli; Wang, Yi; Liu, Zi-Kui Applied Physics Letters, Vol. 90, Issue 10 https://doi.org/10.1063/1.2711762	journal	March 2007
Effects of alloying elements and temperature on the elastic properties of dilute Ni-base superalloys from first-principles calculations Shang, S. L.; Kim, D. E.; Zacherl, C. L. Journal of Applied Physics, Vol. 112, Issue 5 https://doi.org/10.1063/1.4749406	journal	September 2012
Effects of lattice defects on indentation-induced plasticity initiation behavior in metals Ohmura, T.; Zhang, L.; Sekido, K. Journal of Materials Research, Vol. 27, Issue 13 https://doi.org/10.1557/jmr.2012.161	journal	May 2012
Pop-in effect as homogeneous nucleation of dislocations during nanoindentation Lorenz, D.; Zeckzer, A.; Hilpert, U. Physical Review B, Vol. 67, Issue 17 https://doi.org/10.1103/PhysRevB.67.172101	journal	May 2003
Plastic deformation in nickel crystals Venkatesan, P. S.; Beshers, D. N. Metallurgical Transactions, Vol. 1, Issue 6 https://doi.org/10.1007/bf02642034	journal	June 1970
Ferromagnetic resonance in plastically deformed nickel monocrystals Kondrat'ev, E. F.; Pets, A. V. Soviet Physics Journal, Vol. 15, Issue 2 https://doi.org/10.1007/BF00819442	journal	February 1972
Investigation of the tensor character of mesoscopic internal stresses in tensile-deformed nickel single crystals by X-ray diffraction Hecker, M.; Thiele, E.; Holste, C. Acta Materialia, Vol. 50, Issue 9 https://doi.org/10.1016/S1359-6454(02)00069-1	journal	May 2002
Dislocation Slip Behavior of Ni Single Crystal Under Dynamic Compression Luo, Yumeng; Liu, Jinxu; Guo, Wenqi Journal of Dynamic Behavior of Materials, Vol. 2, Issue 2 https://doi.org/10.1007/s40870-016-0060-8	journal	March 2016
Irradiation induced behavior of pure Ni single crystal irradiated with high energy protons Yao, Z.; Schäublin, R.; Victoria, M. Journal of Nuclear Materials, Vol. 323, Issue 2-3 https://doi.org/10.1016/j.jnucmat.2003.08.015	journal	December 2003
The Contribution of the Dislocation Forest to the Flow Stress Schoeck, G.; Frydman, R. Physica Status Solidi (b), Vol. 53, Issue 2 https://doi.org/10.1002/pssb.2220530227	journal	October 1972
Plastic deformation of electrochemically polarized nickel single crystals Latanision, R. M.; Staehle, R. W. Acta Metallurgica, Vol. 17, Issue 3 https://doi.org/10.1016/0001-6160(69)90071-6	journal	March 1969
A study of dislocation junctions in FCC metals by an orientation dependent line tension model Dupuy, L.; Fivel, M. C. Acta Materialia, Vol. 50, Issue 19 https://doi.org/10.1016/S1359-6454(02)00356-7	journal	November 2002
Physics and phenomenology of strain hardening: the FCC case Kocks, U. F.; Mecking, H. Progress in Materials Science, Vol. 48, Issue 3 https://doi.org/10.1016/S0079-6425(02)00003-8	journal	January 2003
Dislocation–dislocation and dislocation–twin reactions in nanocrystalline Al by molecular dynamics simulation Yamakov, V.; Wolf, D.; Phillpot, S. R. Acta Materialia, Vol. 51, Issue 14 https://doi.org/10.1016/S1359-6454(03)00232-5	journal	August 2003
Modeling dislocation storage rates and mean free paths in face-centered cubic crystals Kubin, L.; Devincre, B.; Hoc, T. Acta Materialia, Vol. 56, Issue 20 https://doi.org/10.1016/j.actamat.2008.08.012	journal	December 2008
Size effects under homogeneous deformation of single crystals: A discrete dislocation analysis☆ Guruprasad, P.; Benzerga, A. Journal of the Mechanics and Physics of Solids, Vol. 56, Issue 1 https://doi.org/10.1016/j.jmps.2007.03.009	journal	January 2008
Discrete dislocation dynamics modelling of mechanical deformation of nickel-based single crystal superalloys Huang, Minsheng; Zhao, Liguo; Tong, Jie International Journal of Plasticity, Vol. 28, Issue 1 https://doi.org/10.1016/j.ijplas.2011.07.003	journal	January 2012

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Title: Predictive Crystal Plasticity Modeling of Single Crystal Nickel Based on First-Principles Calculations

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