The objective of this review article is to provide a concise discussion of atomistic modeling efforts aimed at understanding the nanoscale behavior and the role of grain boundaries in plasticity of metallic polycrystalline materials. Atomistic simulations of grain boundary behavior during plastic deformation have focused mainly on three distinct configurations: (i) bicrystal models, (ii) columnar nanocrystalline models, and (iii) 3D nanocrystalline models. Bicrystal models facilitate the isolation of specific mechanisms that occur at the grain boundary during plastic deformation, whereas columnar and 3D nanocrystalline models allow for an evaluation of triple junctions and complex stress states characteristic of polycrystalline microstructures. Ultimately, both sets of calculations have merits and are necessary to determine the role of grain boundary structure on material properties. Future directions in grain boundary modeling are discussed, including studies focused on the role of grain boundary impurities and issues related to linking grain boundary mechanisms observed via atomistic simulation with continuum models of grain boundary plasticity.
Issue Section:
Predictive Science and Technology in Mechanics and Materials
1.
Randle
, V.
, 1996, The Role of the Coincidence Site Lattice in Grain Boundary Engineering
, Institute of Materials
, London
.2.
Schuh
, C. A.
, Kumar
, M.
, and King
, W. E.
, 2003, “Analysis of Grain Boundary Networks and Their Evolution During Grain Boundary Engineering
,” Acta Mater.
1359-6454, 51
(3
), pp. 687
–700
.3.
Lim
, L. C.
, 1987, “Surface Intergranular Cracking in Large Strain Fatigue
,” Acta Metall.
0001-6160, 35
(7
), pp. 1653
–1662
.4.
Palumbo
, G.
, and Aust
, K. T.
, 1990, “Structure-Dependence of Intergranular Corrosion in High Purity Nickel
,” Acta Metall. Mater.
0956-7151, 38
(11
), pp. 2343
–2352
.5.
Pan
, Y.
, Adams
, B. L.
, Olson
, T.
, and Panayotou
, N.
, 1996, “Grain-Boundary Structure Effects on Intergranular Stress Corrosion Cracking of Alloy X-750
,” Acta Mater.
1359-6454, 44
(12
), pp. 4685
–4695
.6.
Randle
, V.
, 1993, The Measurement of Grain Boundary Geometry
, Institute of Physics
, Bristol
.7.
Watanabe
, T.
, 1984, “Approach to Grain Boundary Design for Strong and Ductile Polycrystals
,” Res Mechanica: International Journal of Structural Mechanics and Materials Science
, 11
(1
), pp. 47
–84
.8.
Watanabe
, T.
, 1994, “Impact of Grain Boundary Character Distribution on Fracture in Polycrystals
,” Mater. Sci. Eng., A
0921-5093, 176
(1–2
), pp. 39
–49
.9.
Watanabe
, T.
, Yamada
, M.
, and Karashima
, S.
, 1991, “Grain Boundary Strengthening Associated With Σ9 Near-Coincidence Boundary in ⟨1010⟩ Twist Zinc Bicrystals at High Temperatures
,” Philos. Mag. A
0141-8610, 63
(5
), pp. 1013
–1022
.10.
Watanabe
, T.
, and Tsurekawa
, S.
, 1999, “The Control of Brittleness and Development of Desirable Mechanical Properties in Polycrystalline Systems by Grain Boundary Engineering
,” Acta Mater.
1359-6454, 47
(15–16
), pp. 4171
–4185
.11.
Gertsman
, V. Y.
, and Tangri
, K.
, 1995, “Computer Simulation Study of Grain Boundary and Triple Junction Distributions in Microstructures Formed by Multiple Twinning
,” Acta Metall. Mater.
0956-7151, 43
(6
), pp. 2317
–2324
.12.
Robach
, J. S.
, Robertson
, I. M.
, Wirth
, B. D.
, and Arsenlis
, A.
, 2003, “In-Situ Transmission Electron Microscopy Observations and Molecular Dynamics Simulations of Dislocation-Defect Interactions in Ion-Irradiated Copper
,” Philos. Mag.
1478-6435, 83
(8
), pp. 955
–967
.13.
Lee
, T. C.
, Robertson
, I. M.
, and Birnbaum
, H. K.
, 1990, “T.E.M. In Situ Deformation Study of the Interaction of Lattice Dislocations With Grain Boundaries in Metals
,” Philos. Mag. A
0141-8610, 62
(1
), pp. 131
–153
.14.
Ashmawi
, W. M.
, and Zikry
, M. A.
, 2003, “Grain Boundary Effects and Void Porosity Evolution
,” Mech. Mater.
0167-6636, 35
(3–6
), pp. 537
–552
.15.
Ashmawi
, W. M.
, and Zikry
, M. A.
, 2002, “Prediction of Grain-Boundary Interfacial Mechanisms in Polycrystalline Materials
,” ASME J. Eng. Mater. Technol.
0094-4289, 124
(1
), pp. 88
–96
.16.
Simkin
, B. A.
, Crimp
, M. A.
, and Bieler
, T. R.
, 2003, “A Factor to Predict Microcrack Nucleation at Γ-Γ Grain Boundaries in Tial
,” Scr. Mater.
1359-6462, 49
(2
), pp. 149
–154
.17.
Simkin
, B. A.
, Ng
, B. C.
, Bieler
, T. R.
, Crimp
, M. A.
, and Mason
, D. E.
, 2003, “Orientation Determination and Defect Analysis in the Near-Cubic Intermetallic Γ-Tial Using Sacp, Ecci, and Ebsd
,” Intermetallics
0966-9795, 11
(3
), pp. 215
–223
.18.
Bieler
, T. R.
, Fallahi
, A.
, Ng
, B. C.
, Kumar
, D.
, Crimp
, M. A.
, Simkin
, B. A.
, Zamiri
, A.
, Pourboghrat
, F.
, and Mason
, D. E.
, 2005, “Fracture Initiation/Propagation Parameters for Duplex Tial Grain Boundaries Based on Twinning, Slip, Crystal Orientation, and Boundary Misorientation
,” Intermetallics
0966-9795, 13
(9
), pp. 979
–984
.19.
Yamakov
, V.
, Saether
, E.
, Phillips
, D. R.
, and Glaessgen
, E. H.
, 2006, “Molecular-Dynamics Simulation-Based Cohesive Zone Representation of Intergranular Fracture Processes in Aluminum
,” J. Mech. Phys. Solids
0022-5096, 54
(9
), pp. 1899
–1928
.20.
Saether
, E.
, Yamakov
, V.
, and Glaessgen
, E.
, 2007, “A Statistical Approach for the Concurrent Coupling of Molecular Dynamics and Finite Element Methods
,” Proceedings of the AIAA/ASME/ASCE/AHS/ASC Structures, Structural Dynamics and Materials Conference
, Reston, VA, Vol. 6
, pp. 5565
–5579
.21.
Hall
, E. O.
, 1951, “Deformation and Ageing of Mild Steel
,” Proc. Phys. Soc. London, Sect. B
0370-1301, 64
(381
), pp. 747
–753
.22.
Petch
, N. J.
, 1953, “Cleavage Strength of Polycrystals
,” Iron and Steel
, 26
(14
), pp. 601
–602
.23.
Dao
, M.
, Lu
, L.
, Asaro
, R. J.
, De Hosson
, J. T. M.
, and Ma
, E.
, 2007, “Toward a Quantitative Understanding of Mechanical Behavior of Nanocrystalline Metals
,” Acta Mater.
1359-6454, 55
(12
), pp. 4041
–4053
.24.
Howe
, J. M.
, 1997, Interfaces in Materials: Atomic Structure, Thermodynamic and Kinetics of Solid-Vapor, Solid-Liquid and Solid-Solid Interfaces
, Wiley
, New York
.25.
Wolf
, D.
, 1992, “Atomic-Level Geometry of Crystalline Interfaces
,” Materials Interfaces: Atomic-Level Structure and Properties
, D.
Wolf
and S.
Yip
, eds., Chapman and Hall
, London
, pp. 1
–57
.26.
Sutton
, A. P.
, and Vitek
, V.
, 1983, “On the Structure of Tilt Grain Boundaries in Cubic Metals I. Symmetrical Tilt Boundaries
,” Philos. Trans. R. Soc. London, Ser. A
0962-8428, 309
(1506
), pp. 1
–36
.27.
Sutton
, A. P.
, and Vitek
, V.
, 1983, “On the Structure of Tilt Grain Boundaries in Cubic Metals II. Asymmetrical Tilt Boundaries
,” Philos. Trans. R. Soc. London, Ser. A
0962-8428, 309
(1506
), pp. 37
–54
.28.
Sutton
, A. P.
, and Vitek
, V.
, 1983, “On the Structure of Tilt Grain Boundaries in Cubic Metals. III. Generalizations of the Structural Study and Implications for the Properties of Grain Boundaries
,” Philos. Trans. R. Soc. London, Ser. A
0962-8428, 309
(1506
), pp. 55
–68
.29.
Wang
, G. J.
, Sutton
, A. P.
, and Vitek
, V.
, 1984, “A Computer Simulation Study of ⟨001⟩ and ⟨111⟩ Tilt Boundaries: The Multiplicity of Structures
,” Acta Metall.
0001-6160, 32
(7
), pp. 1093
–1104
.30.
Sutton
, A. P.
, and Balluffi
, R. W.
, 1990, “Rules for Combining Structural Units of Grain Boundaries
,” Philos. Mag. Lett.
0950-0839, 61
(3
), pp. 91
–94
.31.
Rittner
, J. D.
, and Seidman
, D. N.
, 1996, “Limitations of the Structural Unit Model
,” Mater. Sci. Forum
0255-5476, 207-209
, pp. 333
–336
.32.
Rittner
, J. D.
, and Seidman
, D. N.
, 1996, “⟨110⟩ Symmetric Tilt Grain-Boundary Structures in Fcc Metals With Low Stacking-Fault Energies
,” Phys. Rev. B
0163-1829, 54
(10
), pp. 6999
–7015
.33.
Rittner
, J. D.
, Seidman
, D. N.
, and Merkle
, K. L.
, 1996, “Grain-Boundary Dissociation by the Emission of Stacking Faults
,” Phys. Rev. B
0163-1829, 53
(8
), pp. R4241
–R4244
.34.
Allen
, M. P.
, and Tildesley
, D. J.
, 1987, Computer Simulations of Liquids
, Clarendon
, Oxford
.35.
Haile
, J. M.
, 1992, Molecular Dynamics Simulation: Elementary Methods
, Wiley
, New York
.36.
Cleri
, F.
, Phillpot
, S. R.
, and Wolf
, D.
, 1999, “Atomistic Simulations of Integranular Fracture in Symmetric-Tilt Grain Boundaries
,” Interface Sci.
0927-7056, 7
(1
), pp. 45
–55
.37.
Farkas
, D.
, 2000, “Fracture Mechanisms of Symmetrical Tilt Grain Boundaries
,” Philos. Mag. Lett.
0950-0839, 80
(4
), pp. 229
–237
.38.
Chandra
, N.
, 1999, “Mechanics of Superplastic Deformations at Atomic Scale
,” Mater. Sci. Forum
0255-5476, 304-306
, pp. 411
–420
.39.
Chandra
, N.
, and Dang
, P.
, 1999, “Atomistic Simulation of Grain Boundary Sliding and Migration
,” J. Mater. Sci.
0022-2461, 34
(4
), pp. 655
–666
.40.
Namilae
, S.
, Chandra
, N.
, and Nieh
, T. G.
, 2002, “Atomistic Simulation of Grain Boundary Sliding in Pure and Magnesium Doped Aluminum Bicrystals
,” Scr. Mater.
1359-6462, 46
(1
), pp. 49
–54
.41.
Kurtz
, R. J.
, and Hoagland
, R. G.
, 1998, “Effect of Grain Boundary Dislocations on the Sliding Resistance of Σ11 Grain Boundaries in Aluminum
,” Scr. Mater.
1359-6462, 39
(4–5
), pp. 653
–659
.42.
Hoagland
, R. G.
, and Kurtz
, R. J.
, 2002, “The Relation Between Grain-Boundary Structure and Sliding Resistance
,” Philos. Mag. A
0141-8610, 82
(6
), pp. 1073
–1092
.43.
Sansoz
, F.
, and Molinari
, J. F.
, 2004, “Incidence of Atom Shuffling on the Shear and Decohesion Behavior of a Symmetric Tilt Grain Boundary in Copper
,” Scr. Mater.
1359-6462, 50
(10
), pp. 1283
–1288
.44.
Sansoz
, F.
, and Molinari
, J. F.
, 2005, “Mechanical Behavior of Σ Tilt Grain Boundaries in Nanoscale Cu and Al: A Quasicontinuum Study
,” Acta Mater.
1359-6454, 53
(7
), pp. 1931
–1944
.45.
Qi
, Y.
, and Krajewski
, P. E.
, 2007, “Molecular Dynamics Simulations of Grain Boundary Sliding: The Effect of Stress and Boundary Misorientation
,” Acta Mater.
1359-6454, 55
(5
), pp. 1555
–1563
.46.
Cahn
, J. W.
, Mishin
, Y.
, and Suzuki
, A.
, 2006, “Coupling Grain Boundary Motion to Shear Deformation
,” Acta Mater.
1359-6454, 54
(19
), pp. 4953
–4975
.47.
Ivanov
, V. A.
, and Mishin
, Y.
, 2008, “Dynamics of Grain Boundary Motion Coupled to Shear Deformation: An Analytical Model and Its Verification by Molecular Dynamics
,” Phys. Rev. B
0163-1829, 78
(6
), p. 064106
.48.
Mishin
, Y.
, Suzuki
, A.
, Uberuaga
, B. P.
, and Voter
, A. F.
, 2007, “Stick-Slip Behavior of Grain Boundaries Studied by Accelerated Molecular Dynamics
,” Phys. Rev. B
0163-1829, 75
(22
), p. 224101
.49.
Suzuki
, A.
, and Mishin
, Y.
, 2005, “Atomic Mechanisms of Grain Boundary Motion
,” Mater. Sci. Forum
0255-5476, 502
, pp. 157
–162
.50.
Spearot
, D. E.
, Jacob
, K. I.
, and McDowell
, D. L.
, 2005, “Nucleation of Dislocations From [001] Bicrystal Interfaces in Aluminum
,” Acta Mater.
1359-6454, 53
(13
), pp. 3579
–3589
.51.
Spearot
, D. E.
, Jacob
, K. I.
, and McDowell
, D. L.
, 2007, “Dislocation Nucleation From Bicrystal Interfaces With Dissociated Structure
,” Int. J. Plast.
0749-6419, 23
(1
), pp. 143
–160
.52.
Spearot
, D. E.
, Tschopp
, M. A.
, Jacob
, K. I.
, and McDowell
, D. L.
, 2007, “Tensile Strength of ⟨100⟩ and ⟨110⟩ Tilt Bicrystal Copper Interfaces
,” Acta Mater.
1359-6454, 55
(2
), pp. 705
–714
.53.
Spearot
, D. E.
, 2008, “Evolution of the E Structural Unit During Uniaxial and Constrained Tensile Deformation
,” Mech. Res. Commun.
0093-6413, 35
(1–2
), pp. 81
–88
.54.
Tschopp
, M. A.
, and McDowell
, D. L.
, 2008, “Dislocation Nucleation in Σ3 Asymmetric Tilt Grain Boundaries
,” Int. J. Plast.
0749-6419, 24
(2
), pp. 191
–217
.55.
Tschopp
, M. A.
, Spearot
, D. E.
, and McDowell
, D. L.
, 2008, “Influence of Grain Boundary Structure on Dislocation Nucleation in Fcc Metals
,” Dislocations in Solids
, J. P.
Hirth
, ed., Elsevier
, London
, Chap. 82.56.
Tschopp
, M. A.
, Tucker
, G. J.
, and McDowell
, D. L.
, 2008, “Atomistic Simulations of Tension-Compression Asymmetry in Dislocation Nucleation for Copper Grain Boundaries
,” Comput. Mater. Sci.
0927-0256, 44
(2
), pp. 351
–362
.57.
Tschopp
, M. A.
, Tucker
, G. J.
, and McDowell
, D. L.
, 2007, “Structure and Free Volume of [1 1 0] Symmetric Tilt Grain Boundaries with the E Structural Unit
,” Acta Mater.
1359-6454, 55
(11
), pp. 3959
–3969
.58.
Yamakov
, V.
, Wolf
, D.
, Phillpot
, S. R.
, and Gleiter
, H.
, 2002, “Grain-Boundary Diffusion Creep in Nanocrystalline Palladium by Molecular-Dynamics Simulation
,” Acta Mater.
1359-6454, 50
(1
), pp. 61
–73
.59.
Yamakov
, V.
, Wolf
, D.
, Salazar
, M.
, Phillpot
, S. R.
, and Gleiter
, H.
, 2001, “Length-Scale Effects in the Nucleation of Extended Dislocations in Nanocrystalline Al by Molecular-Dynamics Simulation
,” Acta Mater.
1359-6454, 49
(14
), pp. 2713
–2722
.60.
Yamakov
, V.
, Wolf
, D.
, Phillpot
, S. R.
, Mukherjee
, A. K.
, and Gleiter
, H.
, 2004, “Deformation-Mechanism Map for Nanocrystalline Metals by Molecular-Dynamics Simulation
,” Nature Mater.
1476-1122, 3
(1
), pp. 43
–47
.61.
Yamakov
, V.
, Wolf
, D.
, Phillpot
, S. R.
, and Gleiter
, H.
, 2002, “Deformation Twinning in Nanocrystalline Al by Molecular-Dynamics Simulation
,” Acta Mater.
1359-6454, 50
(20
), pp. 5005
–5020
.62.
Yamakov
, V.
, Wolf
, D.
, Phillpot
, S. R.
, and Gleiter
, H.
, 2003, “Dislocation-Dislocation and Dislocation-Twin Reactions in Nanocrystalline Al by Molecular Dynamics Simulation
,” Acta Mater.
1359-6454, 51
(14
), pp. 4135
–4147
.63.
Froseth
, A. G.
, Derlet
, P. M.
, and Van Swygenhoven
, H.
, 2004, “Dislocations Emitted From Nanocrystalline Grain Boundaries: Nucleation and Splitting Distance
,” Acta Mater.
1359-6454, 52
(20
), pp. 5863
–5870
.64.
Van Swygenhoven
, H.
, Derlet
, P. M.
, and Froseth
, A. G.
, 2004, “Stacking Fault Energies and Slip in Nanocrystalline Metals
,” Nature Mater.
1476-1122, 3
(6
), pp. 399
–403
.65.
Frederiksen
, S. L.
, Jacobsen
, K. W.
, and Schiotz
, J.
, 2004, “Simulations of Intergranular Fracture in Nanocrystalline Molybdenum
,” Acta Mater.
1359-6454, 52
(17
), pp. 5019
–5029
.66.
Farkas
, D.
, Van Petegem
, S.
, Derlet
, P. M.
, and Van Swygenhoven
, H.
, 2005, “Dislocation Activity and Nano-Void Formation Near Crack Tips in Nanocrystalline Ni
,” Acta Mater.
1359-6454, 53
(11
), pp. 3115
–3123
.67.
Van Swygenhoven
, H.
, and Caro
, A.
, 1997, “Plastic Behavior of Nanophase Ni: A Molecular Dynamics Computer Simulation
,” Appl. Phys. Lett.
0003-6951, 71
(12
), pp. 1652
–1654
.68.
Van Swygenhoven
, H.
, and Caro
, A.
, 1998, “Plastic Behavior of Nanophase Metals Studied by Molecular Dynamics
,” Phys. Rev. B
0163-1829, 58
(17
), pp. 11246
–11251
.69.
Van Swygenhoven
, H.
, Spaczer
, M.
, and Caro
, A.
, 1999, “Microscopic Description of Plasticity in Computer Generated Metallic Nanophase Samples: A Comparison between Cu and Ni
,” Acta Mater.
1359-6454, 47
(10
), pp. 3117
–3126
.70.
Van Swygenhoven
, H.
, Spaczer
, M.
, Caro
, A.
, and Farkas
, D.
, 1999, “Competing Plastic Deformation Mechanisms in Nanophase Metals
,” Phys. Rev. B
0163-1829, 60
(1
), pp. 22
–25
.71.
Van Swygenhoven
, H.
, Spaczer
, M.
, Farkas
, D.
, and Caro
, A.
, 1999, “The Role of Grain Size and the Presence of Low and High Angle Grain Boundaries in the Deformation Mechanism of Nanophase Ni: A Molecular Dynamics Computer Simulation
,” Nanostruct. Mater.
0965-9773, 12
, pp. 323
–326
.72.
Van Swygenhoven
, H.
, Farkas
, D.
, and Caro
, A.
, 2000, “Grain-Boundary Structures in Polycrystalline Metals at the Nanoscale
,” Phys. Rev. B
0163-1829, 62
(2
), pp. 831
–838
.73.
Van Swygenhoven
, H.
, Caro
, A.
, and Farkas
, D.
, 2001, “A Molecular Dynamics Study of Polycrystalline Fcc Metals at the Nanoscale: Grain Boundary Structure and Its Influence on Plastic Deformation
,” Mater. Sci. Eng., A
0921-5093, 309-310
, pp. 440
–444
.74.
Van Swygenhoven
, H.
, Derlet
, P. M.
, and Hasnaoui
, A.
, 2002, “Atomic Mechanism for Dislocation Emission From Nanosized Grain Boundaries
,” Phys. Rev. B
0163-1829, 66
(2
), p. 024101
.75.
Van Swygenhoven
, H.
, 2002, “Grain Boundaries and Dislocations
,” Science
0036-8075, 296
(5565
), pp. 66
–67
.76.
Derlet
, P. M.
, Van Swygenhoven
, H.
, and Hasnaoui
, A.
, 2003, “Atomistic Simulation of Dislocation Emission in Nanosized Grain Boundaries
,” Philos. Mag.
1478-6435, 83
(31–34
), pp. 3569
–3575
.77.
Van Swygenhoven
, H.
, Derlet
, P. M.
, and Froseth
, A. G.
, 2006, “Nucleation and Propagation of Dislocations in Nanocrystalline Fcc Metals
,” Acta Mater.
1359-6454, 54
(7
), pp. 1975
–1983
.78.
Van Swygenhoven
, H.
, and Weertman
, J. R.
, 2006, “Deformation in Nanocrystalline Metals
,” Mater. Today
1369-7021, 9
(5
), pp. 24
–31
.79.
Caturla
, M. -J.
, Nieh
, T. G.
, and Stolken
, J. S.
, 2004, “Differences in Deformation Processes in Nanocrystalline Nickel With Low- and High-Angle Boundaries From Atomistic Simulations
,” Appl. Phys. Lett.
0003-6951, 84
(4
), pp. 598
–600
.80.
Zheng
, C.
, and Zhang
, Y. W.
, 2006, “Atomistic Simulations of Mechanical Deformation of High-Angle and Low-Angle Nanocrystalline Copper at Room Temperature
,” Mater. Sci. Eng., A
0921-5093, 423
(1–2
), pp. 97
–101
.81.
Froseth
, A.
, Van Swygenhoven
, H.
, and Derlet
, P. M.
, 2004, “The Influence of Twins on the Mechanical Properties of Nc-Al
,” Acta Mater.
1359-6454, 52
(8
), pp. 2259
–2268
.82.
Froseth
, A. G.
, Derlet
, P. M.
, and Van Swygenhoven
, H.
, 2004, “Grown-In Twin Boundaries Affecting Deformation Mechanisms in Nc-Metals
,” Appl. Phys. Lett.
0003-6951, 85
(24
), pp. 5863
–5865
.83.
Froseth
, A. G.
, Derlet
, P. M.
, and Van Swygenhoven
, H.
, 2006, “Vicinal Twin Boundaries Providing Dislocation Sources in Nanocrystalline Al
,” Scr. Mater.
1359-6462, 54
(3
), pp. 477
–481
.84.
Farkas
, D.
, Froseth
, A.
, and Van Swygenhoven
, H.
, 2006, “Grain Boundary Migration During Room Temperature Deformation of Nanocrystalline Ni
,” Scr. Mater.
1359-6462, 55
(8
), pp. 695
–698
.85.
Xiao
, S.
, and Hu
, W.
, 2006, “Molecular Dynamics Simulations of Grain Growth in Nanocrystalline Ag
,” J. Cryst. Growth
0022-0248, 286
(2
), pp. 512
–517
.86.
Schiotz
, J.
, Di Tolla
, F. D.
, and Jacobsen
, K. W.
, 1998, “Softening of Nanocrystalline Metals at Very Small Grain Sizes
,” Nature (London)
0028-0836, 391
(6667
), pp. 561
–563
.87.
Schiotz
, J.
, Vegge
, T.
, Di Tolla
, F. D.
, and Jacobsen
, K. W.
, 1999, “Atomic-Scale Simulations of the Mechanical Deformation of Nanocrystalline Metals
,” Phys. Rev. B
0163-1829, 60
(17
), pp. 11971
–11983
.88.
Schiotz
, J.
, 2004, “Atomic-Scale Modeling of Plastic Deformation of Nanocrystalline Copper
,” Scr. Mater.
1359-6462, 51
(8
), pp. 837
–841
.89.
Kadau
, K.
, Germann
, T. C.
, Lomdahl
, P. S.
, Holian
, B. L.
, Kadau
, D.
, Entel
, P.
, Kreth
, M.
, Westerhoff
, F.
, and Wolf
, D. E.
, 2004, “Molecular-Dynamics Study of Mechanical Deformation in Nano-Crystalline Aluminum
,” Metall. Mater. Trans. A
1073-5623, 35
, pp. 2719
–2722
.90.
Rajgarhia
, R.
, Spearot
, D. E.
, and Saxena
, A.
, 2008, “Microstructural Stability and Plastic Deformation Behavior of Nanocrysatlline Copper-Antimony Alloys
,” Poster Presentation at MRS Fall Meeting
, Boston, MA.91.
Capolungo
, L.
, Spearot
, D. E.
, Cherkaoui
, M.
, McDowell
, D. L.
, Qu
, J.
, and Jacob
, K. I.
, 2007, “Dislocation Nucleation From Bicrystal Interface and Grain Boundary Ledges: Relationship to Nanocrystalline Deformation
,” J. Mech. Phys. Solids
0022-5096, 55
, pp. 2300
–2327
.92.
Gross
, D.
, and Li
, M.
, 2002, “Constructing Microstructures of Poly- and Nanocrystalline Materials for Numerical Modeling and Simulation
,” Appl. Phys. Lett.
0003-6951, 80
(5
), pp. 746
–748
.93.
de Koning
, M.
, Kurtz
, R. J.
, Bulatov
, V. V.
, Henager
, C. H.
, Hoagland
, R. G.
, Cai
, W.
, and Nomura
, M.
, 2003, “Modeling of Dislocation-Grain Boundary Interactions in Fcc Metals
,” J. Nucl. Mater.
0022-3115, 323
, pp. 281
–289
.94.
de Koning
, M.
, Miller
, R.
, Bulatov
, V. V.
, and Abraham
, F. F.
, 2002, “Modelling Grain-Boundary Resistance in Intergranular Dislocation Slip Transmission
,” Philos. Mag. A
0141-8610, 82
(13
), pp. 2511
–2527
.95.
Jin
, Z. H.
, Gumbsch
, P.
, Ma
, E.
, Albe
, K.
, Lu
, K.
, Hahn
, H.
, and Gleiter
, H.
, 2006, “The Interaction Mechanism of Screw Dislocations With Coherent Twin Boundaries in Different Face-Centered Cubic Metals
,” Scr. Mater.
1359-6462, 54
(6
), pp. 1163
–1168
.96.
Jin
, Z. H.
, Gumbsch
, P.
, Albe
, K.
, Ma
, E.
, Lu
, K.
, Gleiter
, H.
, and Hahn
, H.
, 2008, “Interactions Between Non-Screw Lattice Dislocations and Coherent Twin Boundaries in Face-Centered Cubic Metals
,” Acta Mater.
1359-6454, 56
(5
), pp. 1126
–1135
.97.
Hasnaoui
, A.
, Derlet
, P. M.
, and Van Swygenhoven
, H.
, 2004, “Interaction Between Dislocations and Grain Boundaries Under an Indenter—a Molecular Dynamics Simulation
,” Acta Mater.
1359-6454, 52
(8
), pp. 2251
–2258
.98.
Hoagland
, R. G.
, Mitchell
, T. E.
, Hirth
, J. P.
, and Kung
, H.
, 2002, “On the Strengthening Effects of Interfaces in Multilayer Fcc Metallic Composites
,” Philos. Mag. A
0141-8610, 82
(4
), pp. 643
–664
.99.
Hoagland
, R. G.
, Kurtz
, R. J.
, and Henager
, C. H.
, Jr., 2004, “Slip Resistance of Interfaces and the Strength of Metallic Multilayer Composites
,” Scr. Mater.
1359-6462, 50
(6
), pp. 775
–779
.100.
Henager
, C. H.
, Jr., Kurtz
, R. J.
, and Hoagland
, R. G.
, 2004, “Interactions of Dislocations With Disconnections in Fcc Metallic Nanolayered Materials
,” Philos. Mag.
1478-6435, 84
(22
), pp. 2277
–2303
.101.
Lee
, T. C.
, Robertson
, I. M.
, and Birnbaum
, H. K.
, 1989, “Prediction of Slip Transfer Mechanisms Across Grain Boundaries
,” Scr. Metall.
0036-9748, 23
(5
), pp. 799
–803
.102.
Clark
, W. A. T.
, Wagoner
, R. H.
, Shen
, Z. Y.
, Lee
, T. C.
, Robertson
, I. M.
, and Birnbaum
, H. K.
, 1992, “On the Criteria for Slip Transmission Across Interfaces in Polycrystals
,” Scr. Metall. Mater.
0956-716X, 26
(2
), pp. 203
–206
.103.
Shilkrot
, L. E.
, Curtin
, W. A.
, and Miller
, R. E.
, 2002, “A Coupled Atomistic/Continuum Model of Defects in Solids
,” J. Mech. Phys. Solids
0022-5096, 50
(10
), pp. 2085
–2106
.104.
Shilkrot
, L. E.
, Miller
, R. E.
, and Curtin
, W. A.
, 2004, “Multiscale Plasticity Modeling: Coupled Atomistics and Discrete Dislocation Mechanics
,” J. Mech. Phys. Solids
0022-5096, 52
(4
), pp. 755
–787
.105.
Dewald
, M. P.
, and Curtin
, W. A.
, 2007, “Multiscale Modelling of Dislocation/Grain-Boundary Interactions: I. Edge Dislocations Impinging on Σ11 (1 1 3) Tilt Boundary in Al
,” Modell. Simul. Mater. Sci. Eng.
0965-0393, 15
(1
), pp. S193
–S215
.106.
Ma
, A.
, Roters
, F.
, and Raabe
, D.
, 2006, “On the Consideration of Interactions Between Dislocations and Grain Boundaries in Crystal Plasticity Finite Element Modeling—Theory, Experiments, and Simulations
,” Acta Mater.
1359-6454, 54
(8
), pp. 2181
–2194
.107.
Roters
, F.
, Ma
, A.
, and Raabe
, D.
, 2006, “A Dislocation Density Based Constitutive Model for Crystal Plasticity FEM Including Geometrically Necessary Dislocations
,” Acta Mater.
1359-6454, 54
(8
), pp. 2169
–2179
.108.
Warner
, D. H.
, Sansoz
, F.
, and Molinari
, J. F.
, 2006, “Atomistic Based Continuum Investigation of Plastic Deformation in Nanocrystalline Copper
,” Int. J. Plast.
0749-6419, 22
(4
), pp. 754
–774
.109.
Jang
, S.
, Purohit
, Y.
, Irving
, D.
, Padgett
, C.
, Brenner
, D.
, and Scattergood
, R. O.
, 2008, “Molecular Dynamics Simulations of Deformation in Nanocrystalline Al–Pb Alloys
,” Mater. Sci. Eng., A
0921-5093, 493
(1–2
), pp. 53
–57
.110.
Jang
, S.
, Purohit
, Y.
, Irving
, D. L.
, Padgett
, C.
, Brenner
, D.
, and Scattergood
, R. O.
, 2008, “Influence of Pb Segregation on the Deformation of Nanocrystalline Al: Insights From Molecular Simulations
,” Acta Mater.
1359-6454, 56
(17
), pp. 4750
–4761
.111.
Elsener
, A.
, Politano
, O.
, Derlet
, P. M.
, and Van Swygenhoven
, H.
, 2009, “Variable-Charge Method Applied to Study Coupled Grain Boundary Migration in the Presence of Oxygen
,” Acta Mater.
1359-6454, 57
(6
), pp. 1988
–2001
.112.
Millett
, P. C.
, Selvam
, R. P.
, and Saxena
, A.
, 2006, “Molecular Dynamics Simulations of Grain Size Stabilization in Nanocrystalline Materials by Addition of Dopants
,” Acta Mater.
1359-6454, 54
(2
), pp. 297
–303
.113.
Millett
, P. C.
, Selvam
, R. P.
, and Saxena
, A.
, 2007, “Stabilizing Nanocrystalline Materials With Dopants
,” Acta Mater.
1359-6454, 55
(7
), pp. 2329
–2336
.114.
Rajgarhia
, R.
, Spearot
, D. E.
, and Saxena
, A.
, J. Mater. Res.
0884-2914, submitted.115.
Ungar
, T.
, 2006, “Subgrain Size-Distributions, Dislocation Structures, Stacking- and Twin Faults and Vacancy Concentrations in SPD Materials Determined by X-Ray Line Profile Analysis
,” Mater. Sci. Forum
0255-5476, 503-504
, pp. 133
–140
.116.
Ungar
, T.
, Schafler
, E.
, Hanak
, P.
, Bernstorff
, S.
, and Zehetbauer
, M.
, 2005, “Vacancy Concentrations Determined From the Diffuse Background Scattering of X-Rays in Plastically Deformed Copper
,” Z. Metallkd.
0044-3093, 96
(6
), pp. 578
–583
.117.
Ungar
, T.
, Schafler
, E.
, Hanak
, P.
, Bernstorff
, S.
, and Zehetbauer
, M.
, 2007, “Vacancy Production During Plastic Deformation in Copper Determined by In Situ X-Ray Diffraction
,” Mater. Sci. Eng., A
0921-5093, 462
(1–2
), pp. 398
–401
.118.
Zehetbauer
, M.
, Schafler
, E.
, and Ungar
, T.
, 2005, “Vacancies in Plastically Deformed Copper
,” Z. Metallkd.
0044-3093, 96
(9
), pp. 1044
–1048
.119.
Derlet
, P. M.
, Gumbsch
, P.
, Hoagland
, R.
, Li
, J.
, McDowell
, D. L.
, Van Swygenhoven
, H.
, and Wang
, J.
, 2009, “Atomistic Simulations of Dislocation in Confined Volumes
,” MRS Bull.
0883-7694, 34
(3
), pp. 184
–189
.Copyright © 2009
by American Society of Mechanical Engineers
You do not currently have access to this content.
