Influence of misfit stresses on dislocation glide in single crystal superalloys: A three-dimensional discrete dislocation dynamics study

In the characteristic $\gamma /\gamma \prime$ microstructure of single crystal superalloys, misfit stresses occur due to a significant lattice mismatch of those two phases. The magnitude of this lattice mismatch depends on the chemical composition of both phases as well as on temperature. Furthermore, the lattice mismatch of γ and $\gamma \prime$ phases can be either positive or negative in sign. The internal stresses caused by such lattice mismatch play a decisive role for the micromechanical processes that lead to the observed macroscopic athermal deformation behavior of these high-temperature alloys. Three-dimensional discrete dislocation dynamics (DDD) simulations are applied to investigate dislocation glide in γ matrix channels and shearing of $\gamma \prime$ precipitates by superdislocations under externally applied uniaxial stresses, by fully taking into account internal misfit stresses. Misfit stress fields are calculated by the fast Fourier transformation (FFT) method and hybridized with DDD simulations. For external loading along the crystallographic [001] direction of the single crystal, it was found that the different internal stress states for negative and positive lattice mismatch result in non-uniform dislocation movement and different dislocation patterns in horizontal and vertical γ matrix channels. Furthermore, positive lattice mismatch produces a lower deformation rate than negative lattice mismatch under the same tensile loading, but for an increasing magnitude of lattice mismatch, the deformation resistance always diminishes. Hence, the best deformation performance is expected to result from alloys with either small positive, or even better, vanishing lattice mismatch between γ and $\gamma \prime$ phase.     

Investigations of pipe-diffusion-based dislocation climb by discrete dislocation dynamics

A new numerical dislocation climb model based on incorporating the pipe diffusion theory (PDT) of vacancies with 3D discrete dislocation dynamics (DDD) is developed. In this model we hold that the climb rate of dislocations is determined by the gradient of the vacancy concentration on the segment, but not by the mechanical climb force as traditionally believed. The nodal forces on discrete dislocation segments in DDD simulation are transferred to PDT to calculate the vacancy concentration gradient. This transfer establishes a bridge connecting the DDD and PDT. The model is highly efficient and accurate. As verifications, two typical climb-involved examples are predicted, e.g. the activation of a Bardeen-Herring source as well as the shrinkage and annihilation of prismatic loops. Finally, the model is applied to study the breakup process of an infinite edge dislocation dipole into prismatic loops. This coupling methodology provides us a useful tool to intensively study the evolution of dislocation microstructures at high temperatures.     

Size effects under homogeneous deformation of single crystals: A discrete dislocation analysis

Mechanism-based discrete dislocation plasticity is used to investigate the effect of size on micron scale crystal plasticity under conditions of macroscopically homogeneous deformation. Long-range interactions among dislocations are naturally incorporated through elasticity. Constitutive rules are used which account for key short-range dislocation interactions. These include junction formation and dynamic source and obstacle creation. Two-dimensional calculations are carried out which can handle high dislocation densities and large strains up to 0.1. The focus is laid on the effect of dimensional constraints on plastic flow and hardening processes. Specimen dimensions ranging from hundreds of nanometers to tens of microns are considered. Our findings show a strong size-dependence of flow strength and work-hardening rate at the micron scale. Taylor-like hardening is shown to be insufficient as a rationale for the flow stress scaling with specimen dimensions. The predicted size effect is associated with the emergence, at sufficient resolution, of a signed dislocation density. Heuristic correlations between macroscopic flow stress and macroscopic measures of dislocation density are sought. Most accurate among those is a correlation based on two state variables: the total dislocation density and an effective, scale-dependent measure of signed density.     

A discrete mechanics approach to dislocation dynamics in BCC crystals

A discrete mechanics approach to modeling the dynamics of dislocations in BCC single crystals is presented. Ideas are borrowed from discrete differential calculus and algebraic topology and suitably adapted to crystal lattices. In particular, the extension of a crystal lattice to a CW complex allows for convenient manipulation of forms and fields defined over the crystal. Dislocations are treated within the theory as energy-minimizing structures that lead to locally lattice-invariant but globally incompatible eigendeformations. The discrete nature of the theory eliminates the need for regularization of the core singularity and inherently allows for dislocation reactions and complicated topological transitions. The quantization of slip to integer multiples of the Burgers’ vector leads to a large integer optimization problem. A novel approach to solving this NP-hard problem based on considerations of metastability is proposed. A numerical example that applies the method to study the emanation of dislocation loops from a point source of dilatation in a large BCC crystal is presented. The structure and energetics of BCC screw dislocation cores, as obtained via the present formulation, are also considered and shown to be in good agreement with available atomistic studies. The method thus provides a realistic avenue for mesoscale simulations of dislocation based crystal plasticity with fully atomistic resolution.     

A study of conditions for dislocation nucleation in coarser-than-atomistic scale models

We perform atomistic simulations of dislocation nucleation in defect free crystals in 2 and 3 dimensions during indentation with circular (2D) or spherical (3D) indenters. The kinematic structure of the theory of Field Dislocation Mechanics (FDM) is shown to allow the identification of a local feature of the atomistic velocity field in these simulations as indicative of dislocation nucleation. It predicts the precise location of the incipient spatially distributed dislocation field, as shown for the cases of the Embedded Atom Method potential for Al and the Lennard–Jones pair potential. We demonstrate the accuracy of this analysis for two crystallographic orientations in 2D and one in 3D. Apart from the accuracy in predicting the location of dislocation nucleation, the FDM based analysis also demonstrates superior performance than existing nucleation criteria in not persisting in time beyond the nucleation event, as well as differentiating between phase boundary/shear band and dislocation nucleation. Our analysis is meant to facilitate the modeling of dislocation nucleation in coarser-than-atomistic scale models of the mechanics of materials.     

Yield stress strengthening in ultrafine-grained metals: A two-dimensional simulation of dislocation dynamics

The effect of grain size on the tensile plastic deformation of ultrafine-grained copper polycrystals is investigated using a two-dimensional simulation of dislocation dynamics. Emphasis is put on the elementary mechanisms governing the yield stress in multislip conditions. Whatever the grain size, the yield stress is found to follow a Hall-Petch law. However, the elementary mechanism controlling slip transmission through the grain boundaries at yield is observed to change with the grain size. For the larger grain sizes, the stress concentrations due to dislocations piled-up at grain boundaries are responsible for the activation of plastic activity in the poorly stressed grains. For the smaller grain sizes, the pile-ups contain less dislocations and are less numerous, but the strain incompatibilities between grains become significant. They induce high internal stresses and favor multislip conditions in all grains. Based on these results, simple interpretations are proposed for the strengthening of the yield stress in ultrafine grained metals.     

Defects in gradient micropolar elasticity—II: edge dislocation and wedge disclination

A theory of gradient micropolar elasticity based on first gradients of distortion and bend-twist tensors for an isotropic micropolar medium has been proposed in Part I of this paper. Gradient micropolar elasticity is an extension of micropolar elasticity such that in addition to double stresses double couple stresses also appear. The strain energy depends on the micropolar distortion and bend-twist terms as well as on distortion and bend-twist gradients. We use a version of this gradient theory which can be connected to Eringen's nonlocal micropolar elasticity. The theory is used to study a straight-edge dislocation and a straight-wedge disclination. As one important result, we obtained nonsingular expressions for the force and couple stresses. For the edge dislocation the components of the force stress have extremum values near the dislocation line and those of the couple stress have extremum values at the dislocation line and for the wedge disclination the components of the force stress have extremum values at the disclination line and those of the couple stress have extremum values near the disclination line.     

Continuum representation of systems of dislocation lines: A general method for deriving closed-form evolution equations

Plasticity is governed by the evolution of, in general anisotropic, systems of dislocations. We seek to faithfully represent this evolution in terms of density-like variables which average over the discrete dislocation microstructure. Starting from T. Hochrainer's continuum theory of dislocations (CDD) (Hochrainer, 2015), we introduce a methodology based on the ‘Maximum Information Entropy Principle’ (MIEP) for deriving closed-form evolution equations for dislocation density measures of different order. These equations provide an optimum representation of the kinematic properties of systems of curved and connected dislocation lines with the information contained in a given set of density measures. The performance of the derived equations is benchmarked against other models proposed in the literature, using discrete dislocation dynamics simulations as a reference. As a benchmark problem we study dislocations moving in a highly heterogeneous, persistent-slip-band like geometry. We demonstrate that excellent agreement with discrete simulations can be obtained in terms of a very small number of averaged dislocation fields containing information about the edge and screw components of the total and excess (geometrically necessary) dislocation densities. From these the full dislocation orientation distribution which emerges as dislocations move through a channel-wall structure can be faithfully reconstructed.     

Size effects and idealized dislocation microstructure at small scales: Predictions of a Phenomenological model of Mesoscopic Field Dislocation Mechanics: Part I

A Phenomenological Mesoscopic Field Dislocation Mechanics (PMFDM) model is developed, extending continuum plasticity theory for studying initial-boundary value problems of small-scale plasticity. PMFDM results from an elementary space-time averaging of the equations of Field Dislocation Mechanics (FDM), followed by a closure assumption from any strain-gradient plasticity model that attempts to account for effects of geometrically necessary dislocations (GNDs) only in work hardening. The specific lower-order gradient plasticity model chosen to substantiate this work requires one additional material parameter compared to its conventional continuum plasticity counterpart. The further addition of dislocation mechanics requires no additional material parameters. The model (a) retains the constitutive dependence of the free-energy only on elastic strain as in conventional continuum plasticity with no explicit dependence on dislocation density, (b) does not require higher-order stresses, and (c) does not require a constitutive specification of a ‘back-stress’ in the expression for average dislocation velocity/plastic strain rate. However, long-range stress effects of average dislocation distributions are predicted by the model in a mechanistically rigorous sense. Plausible boundary conditions (with obvious implication for corresponding interface conditions) are discussed in some detail from a physical point of view. Energetic and dissipative aspects of the model are also discussed. The developed framework is a continuous-time model of averaged dislocation plasticity, without having to rely on the notion of incremental work functions, their convexity properties, or their minimization. The tangent modulus relating stress rate and total strain rate in the model is the positive-definite tensor of linear elasticity, and this is not an impediment to the development of idealized microstructure in the theory and computations, even when such a convexity property is preserved in a computational scheme. A model of finite deformation, mesoscopic single crystal plasticity is also presented, motivated by the above considerations.Lower-order gradient plasticity appears as a constitutive limit of PMFDM, and the development suggests a plausible boundary condition on the plastic strain rate for this limit that is appropriate for the modeling of constrained plastic flow in three-dimensional situations.     

Continuum framework for dislocation structure,energy and dynamics of dislocation arrays and low angle grain boundaries

We present a continuum framework for dislocation structure, energy and dynamics of dislocation arrays and low angle grain boundaries that are allowed to be nonplanar or nonequilibrium. In our continuum framework, we define a dislocation density potential function on the dislocation array surface or grain boundary to describe the orientation dependent continuous distribution of dislocations in a very simple and accurate way. The continuum formulations incorporate both the long-range dislocation interaction and the local dislocation line energy, and are derived from the discrete dislocation model. The continuum framework recovers the classical Read–Shockley energy formula when the long-range elastic fields of the low angle grain boundaries are canceled out. Applications of our continuum framework in this paper are focused on dislocation structures on static planar and nonplanar low angle grain boundaries and misfitting interfaces. We present two methods under our continuum framework for this purpose, including the method based on the Frank׳s formula and the energy minimization method. We show that for any (planar or nonplanar) low angle grain boundary, the Frank׳s formula holds if and only if the long-range stress field in the continuum model is canceled out, and it does not necessarily hold for a total energy minimum dislocation structure.     

Configurational force on a lattice dislocation and the Peierls stress

The solution for a crystalline edge dislocation is presented within a framework of continuum linear elasticity, and is compared with the Peierls–Nabarro solution based on a semi-discrete method. The atomic disregistry and the shear stress across the glide plane are discussed. The Peach–Koehler configurational force is introduced as the gradient of the strain energy with respect to the dislocation position between its two consecutive equilibrium positions. The core radius is assumed to vary periodically between equilibrium positions of the dislocation. The critical force is expressed in terms of the core radii or the energies of the stable and unstable equilibrium configurations. This is used to estimate the Peierls stress for both wide and narrow dislocations.     

Thin film delamination: A discrete dislocation analysis

Interface delamination during indentation of micron-scale ceramic coatings on metal substrates is modeled using discrete dislocation (DD) plasticity to elucidate the relationships between delamination, substrate plasticity, interface adhesion, elastic mismatch, and film thickness. In the DD method, plasticity in the metal substrate occurs directly via the motion of dislocations, which are governed by a set of physically based constitutive rules for nucleation, motion and annihilation. A cohesive law with peak stress characterizes the traction-separation response of the metal/ceramic interface. The indenter is a rigid flat punch and plane strain deformation is assumed. A continuum plasticity model of the same problem is studied for comparison. For low interface strengths (e.g. ), DD and continuum plasticity results are quantitatively similar, with delamination being nearly independent of interface strength, and easier for thinner, lower-modulus films. For higher interface strengths (), continuum plasticity predicts no delamination up to very high loads while the DD model shows a smooth increase in the critical indentation force for delamination with increasing interface strength. Tensile delamination in the DD model is driven by the accumulation of dislocations, and their associated high stresses, at the interface upon unloading. The DD model is thus capable of predicting the nucleation of cracks, and its dependence on material parameters, in realms of realistic constitutive behavior and/or small length scales where conventional continuum plasticity fails.     

Modelling of the internal stress in dislocation cell structures

The nonuniform distribution of dislocations in metals gives rise to material anisotropy and internal stresses that determine the mechanical response. This paper proposes a micromechanical model of a dislocation cell structure that accounts for the material inhomogeneity and incorporates the internal stresses in a physically-based manner. A composite model is employed to describe the material with its dislocation cell structure. The internal stress is obtained as a natural result of plastic deformation incompatibility and incorporated in the composite model. Applications of this model enable the prediction of the mechanical behavior of metals under various nonuniform deformations. The implementation of the model is relatively straightforward, allowing easy use in macroscopic engineering computations.     

The key role of dislocation dissociation in the plastic behaviour of single crystal nickel-based superalloy with low stacking fault energy: Three-dimensional discrete dislocation dynamics modelling

To model the deformation of single crystal nickel based superalloys (SCNBS) with low stacking fault energy (SFE), three-dimensional discrete dislocation dynamics (3D-DDD) is extended by incorporating dislocation dissociation mechanism. The present 3D-DDD simulations show that, consistent with the existing TEM observation, the leading partial can enter the matrix channel efficiently while the trailing partial can hardly glide into it when the dislocation dissociation is taken into account. To determine whether the dislocation dissociation can occur or not, a critical percolation stress (CPS) based criterion is suggested. According to this CPS criterion, for SCNBS there exists a critical matrix channel width. When the channel width is lower than this critical value, the dislocation tends to dissociate into an extended configuration and vice versa. To clarify the influence of dislocation dissociation on CPS, the classical Orowan formula is improved by incorporating the SFE. Moreover, the present 3D-DDD simulations also show that the yielding stress of SCNBSs with low SFE may be overestimated up to 30% if the dislocation dissociation is ignored. With dislocation dissociation being considered, the size effect due to the width of γ matrix channel and the length of γ′ precipitates on the stress–strain responses of SCNBS can be enhanced remarkably. In addition, due to the strong constraint effect by the two-phase microstructure in SCNBS, the configuration of formed junctions is quite different from that in single phase crystals such as Cu. The present results not only provide clear understanding of the two-phase microstructure levelled microplastic mechanisms in SCNBSs with low SFE, but also help to develop new continuum-levelled constitutive laws for SCNBSs.     

Travelling wave solutions for a quasilinear model of field dislocation mechanics

We consider an exact reduction of a model of Field Dislocation Mechanics to a scalar problem in one spatial dimension and investigate the existence of static and slow, rigidly moving single or collections of planar screw dislocation walls in this setting. Two classes of drag coefficient functions are considered, namely those with linear growth near the origin and those with constant or more generally sublinear growth there. A mathematical characterisation of all possible equilibria of these screw wall microstructures is given. We also prove the existence of travelling wave solutions for linear drag coefficient functions at low wave speeds and rule out the existence of nonconstant bounded travelling wave solutions for sublinear drag coefficients functions. It turns out that the appropriate concept of a solution in this scalar case is that of a viscosity solution. The governing equation in the static case is not proper and it is shown that no comparison principle holds. The findings indicate a short-range nature of the stress field of the individual dislocation walls, which indicates that the nonlinearity present in the model may have a stabilising effect. We predict idealised dislocation-free cells of almost arbitrary size interspersed with dipolar dislocation wall microstructures as admissible equilibria of our model, a feature in sharp contrast with predictions of the possible non-monotone equilibria of the corresponding Ginzburg-Landau phase field type gradient flow model.     

A phase-field theory of dislocation dynamics, strain hardening and hysteresis in ductile single crystals

A phase-field theory of dislocation dynamics, strain hardening and hysteresis in ductile single crystals is developed. The theory accounts for: an arbitrary number and arrangement of dislocation lines over a slip plane; the long-range elastic interactions between dislocation lines; the core structure of the dislocations resulting from a piecewise quadratic Peierls potential; the interaction between the dislocations and an applied resolved shear stress field; and the irreversible interactions with short-range obstacles and lattice friction, resulting in hardening, path dependency and hysteresis. A chief advantage of the present theory is that it is analytically tractable, in the sense that the complexity of the calculations may be reduced, with the aid of closed form analytical solutions, to the determination of the value of the phase field at point-obstacle sites. In particular, no numerical grid is required in calculations. The phase-field representation enables complex geometrical and topological transitions in the dislocation ensemble, including dislocation loop nucleation, bow-out, pinching, and the formation of Orowan loops. The theory also permits the consideration of obstacles of varying strengths and dislocation line-energy anisotropy. The theory predicts a range of behaviors which are in qualitative agreement with observation, including: hardening and dislocation multiplication in single slip under monotonic loading; the Bauschinger effect under reverse loading; the fading memory effect, whereby reverse yielding gradually eliminates the influence of previous loading; the evolution of the dislocation density under cycling loading, leading to characteristic ‘butterfly’ curves; and others.