Energy of slip transmission and nucleation at grain boundaries

Abstract Grain boundaries (GBs) provide a strengthening mechanism in engineering materials by impeding dislocation motion. In a polycrystalline material, there is a wide distribution of GB types with characteristic slip transmission and nucleation behaviors. Slip–GB reactions are not easy to establish analytically or from experiments; furthermore, there is a strong need to quantify the energy barriers of the individual GBs. We introduce a methodology to calculate the energy barriers during slip–GB interaction, in concurrence with the generalized stacking fault energy curve for slip in a perfect face-centered cubic material. By doing so, the energy barriers are obtained at various classifications of GBs for dislocation transmission through the GB and dislocation nucleation from the GB. The character and structure of the GB plays an important role in impeding slip within the material. The coherent twin (Σ3) boundary provides the highest barrier to slip transmission. From this analysis, we show that there is a strong correlation between the energy barrier and interfacial boundary energy. GBs with lower static interfacial energy offer a stronger barrier against slip transmission and nucleation at the GB. The results of our simulations are in agreement with experimental observations as demonstrated for Σ3, Σ13 and Σ19 boundaries. The Σ3 GB represents a higher-energy barrier compared to the Σ13 and Σ19 GBs, where, for the latter case, complex stacking fault structures are present in experiments and simulations.

[1]  L. Capolungoa,et al.  Dislocation nucleation from bicrystal interfaces and grain boundary ledges : Relationship to nanocrystalline deformation , 2007 .

[2]  R. Balluffi,et al.  On the interaction of lattice dislocations with grain boundaries , 1978 .

[3]  Modeling the Effects of Dislocation-Grain Boundary Interactions in Polycrystal Plasticity: Identification and Characterization of Unit Mechanisms , 2001 .

[4]  H. Karnthaler,et al.  Glide dislocations on cube planes in a low stacking-fault energy alloy , 1983 .

[5]  U. F. Kocks,et al.  Physics and phenomenology of strain hardening: the FCC case , 2003 .

[6]  Donald J. Siegel.  Generalized stacking fault energies, ductilities, and twinnabilities of Ni and selected Ni alloys , 2005 .

[7]  J. C. Hamilton,et al.  Dislocation nucleation and defect structure during surface indentation , 1998 .

[8]  H. Wenk,et al.  Texture and Anisotropy , 2004 .

[9]  W. Cai,et al.  Modeling of dislocation-grain boundary interactions in FCC metals , 2003 .

[10]  F. Inoko,et al.  Effect of piled-up dislocations on strain induced boundary migration (SIBM) in deformed aluminum bicrystals with originally ∑3 twin boundary , 2001 .

[11]  Ian M. Robertson,et al.  AnIn Situ transmission electron microscope deformation study of the slip transfer mechanisms in metals , 1990 .

[12]  C. Svaneborg.  Large-scale Atomic/Molecular Massively Parallel Simulator , 2011 .

[13]  Horst Hahn,et al.  Interactions between non-screw lattice dislocations and coherent twin boundaries in face-centered cubic metals , 2008 .

[14]  H. Conrad.  The athermal component of the flow stress in crystalline solids , 1970 .

[15]  N. Petch,et al.  The Cleavage Strength of Polycrystals , 1953 .

[16]  Richard G. Hoagland,et al.  On the strengthening effects of interfaces in multilayer fee metallic composites , 2002 .

[17]  F. Sansoz,et al.  Uniaxial Compression Behavior of Bulk Nano-twinned Gold from Molecular Dynamics Simulation , 2007 .

[18]  V. Vítek,et al.  On the structure of tilt grain boundaries in cubic metals I. Symmetrical tilt boundaries , 1983, Philosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences.

[19]  P. Gumbsch,et al.  Atomistic simulations of interactions between the 1 / 2⟨111⟩ edge dislocation and symmetric tilt grain boundaries in tungsten , 2008 .

[20]  J. Venables.  Deformation twinning in face-centred cubic metals , 1961 .

[21]  M. L. Kronberg,et al.  Secondary Recrystallization in Copper , 1949 .

[22]  Simon R. Phillpot,et al.  Length-scale effects in the nucleation of extended dislocations in nanocrystalline Al by molecular-dynamics simulation , 2001 .

[23]  Ting Zhu,et al.  Interfacial plasticity governs strain rate sensitivity and ductility in nanostructured metals , 2007, Proceedings of the National Academy of Sciences.

[24]  D. McDowell,et al.  Dislocation nucleation in Σ3 asymmetric tilt grain boundaries , 2008 .

[25]  William A. Curtin,et al.  Multiscale modelling of dislocation/grain-boundary interactions: I. Edge dislocations impinging on Σ11 (1 1 3) tilt boundary in Al , 2006 .

[26]  K Schulten,et al.  VMD: visual molecular dynamics. , 1996, Journal of molecular graphics.

[27]  L. Rémy.  Twin-twin interaction in FCC crystals , 1977 .

[28]  F. Sansoz,et al.  Effects of twin and surface facet on strain-rate sensitivity of gold nanowires at different temperatures , 2010 .

[29]  U. F. Kocks.  Thermodynamics and kinetics of slip , 1975 .

[30]  David L. McDowell,et al.  Dislocation nucleation from bicrystal interfaces with dissociated structure , 2007 .

[31]  H. Karnthaler.  The study of glide on {001} planes in f.c.c. metals deformed at room temperature , 1978 .

[32]  H. V. Swygenhoven,et al.  Dislocations emitted from nanocrystalline grain boundaries: nucleation and splitting distance , 2004 .

[33]  J. Evans.  Heterogeneous shear of a twin boundary in α-brass , 1974 .

[34]  G. Chin,et al.  Twin-slip, twin-twin and slip-twin interactions in Co-8 wt.% Fe alloy single crystals , 1973 .

[35]  R. H. Wagoner,et al.  Dislocation pile-up and grain boundary interactions in 304 stainless steel , 1986 .

[36]  R. Raj,et al.  Continuity of slip screw and mixed crystal dislocations across bicrystals of nickel at 573 K , 1985 .

[37]  J. Hirth.  The influence of grain boundaries on mechanical properties , 1972 .

[38]  C. Henager,et al.  Slip resistance of interfaces and the strength of metallic multilayer composites , 2004 .

[39]  F. Sansoz,et al.  Strengthening in Gold Nanopillars with Nanoscale Twins , 2007 .

[40]  E. Hall,et al.  The Deformation and Ageing of Mild Steel: III Discussion of Results , 1951 .

[41]  L. Rémy.  Twin-slip interaction in f.c.c. crystals , 1977 .

[42]  Steve Plimpton,et al.  Fast parallel algorithms for short-range molecular dynamics , 1993 .

[43]  Maurice de Koning,et al.  Modelling grain-boundary resistance in intergranular dislocation slip transmission , 2002 .

[44]  Ian M. Robertson,et al.  Prediction of slip transfer mechanisms across grain boundaries , 1989 .

[45]  F. Sansoz,et al.  Fundamental differences in the plasticity of periodically twinned nanowires in Au, Ag, Al, Cu, Pb and Ni , 2009 .

[46]  H. V. Swygenhoven,et al.  Role of low and high angle grain boundaries in the deformation mechanism of nanophase Ni: A molecular dynamics simulation study , 1998 .

[47]  William A. Curtin,et al.  Multiscale modelling of dislocation/grain boundary interactions. II. Screw dislocations impinging on tilt boundaries in Al , 2007 .

[48]  R. H. Wagoner,et al.  Dislocation and grain boundary interactions in metals , 1988 .

[49]  Huseyin Sehitoglu,et al.  Energy barriers associated with slip–twin interactions , 2011 .

[50]  Stephen M. Foiles,et al.  Computation of grain boundary stiffness and mobility from boundary fluctuations , 2006 .

[51]  B. Chalmers,et al.  Multiple slip in bicrystal deformation , 1957 .

[52]  L. Murr.  Strain-induced dislocation emission from grain boundaries in stainless steel , 1981 .

[53]  James R. Rice,et al.  Dislocation Nucleation from a Crack Tip" an Analysis Based on the Peierls Concept , 1991 .

[54]  David L. McDowell,et al.  Nucleation of dislocations from [001] bicrystal interfaces in aluminum , 2005 .

[55]  Y. Ishida,et al.  Grain‐Boundary Fine Structure in an Iron Alloy , 1969 .

[56]  Huajian Gao,et al.  Repulsive force between screw dislocation and coherent twin boundary in aluminum and copper , 2007 .

[57]  F. Flores,et al.  Interfaces in crystalline materials , 1994, Thin Film Physics and Applications.

[58]  V. Vítek,et al.  On the structure of tilt grain boundaries in cubic metals. III. Generalizations of the structural study and implications for the properties of grain boundaries , 1983, Philosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences.

[59]  D. Seidman,et al.  〈110〉 symmetric tilt grain-boundary structures in fcc metals with low stacking-fault energies , 1996 .

[60]  W. Zieliński,et al.  IN SITU INVESTIGATION OF THE EARLY STAGES OF PLASTIC DEFORMATION IN AN AUSTENITIC STAINLESS STEEL , 1984 .

[61]  F. Frank,et al.  On deformation by twinning , 1955 .

[62]  J. Bogdanoff,et al.  On the Theory of Dislocations , 1950 .

[63]  R. Valiev,et al.  Grain boundary structure and properties under external influences , 1986 .

[64]  Kazuo Saito.  Deformation Twinning in an Age-Hardened Cu-4 wt % Ti Alloy , 1969 .

[65]  D. Dingley,et al.  On the interaction of crystal dislocations with grain boundaries , 1979 .

[66]  H. Maier,et al.  Grain boundary characterization and energetics of superalloys , 2010 .

[67]  Ting Zhu,et al.  Temperature and strain-rate dependence of surface dislocation nucleation. , 2008, Physical review letters.

[68]  R. Maier,et al.  Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) Simulations of the Effects of Chirality and Diameter on the Pullout Force in a Carbon Nanotube Bundle , 2008, 2008 DoD HPCMP Users Group Conference.

[69]  Horst Hahn,et al.  The interaction mechanism of screw dislocations with coherent twin boundaries in different face-centred cubic metals , 2006 .