The Burgers vector and the flow of screw and edge dislocations in finite-deformation single-crystal plasticity

We consider finite plasticity based on the decomposition F=F^eF^p of the deformation gradient F into elastic and plastic distortions F^e and F^p. Within this framework the macroscopic Burgers vector may be characterized by the tensor field . We derive a natural convected rate for G associated with evolution of F^p and as our main result show that, for a single-crystal,

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temporal changes in G—as characterized by its convected time derivative—may be decomposed into temporal changes in distributions of screw and edge dislocations on the individual slip systems.

We discuss defect energies dependent on the densities of these distributions and show that corresponding thermodynamic forces are macroscopic counterparts of classical Peach-Koehler forces.     

Comparative simulation study of the structure of the plastic zone produced by nanoindentation

Using molecular-dynamics simulation, we study nanoindentation in fcc (Cu and Al) and bcc (Fe and Ta) metals by a spherical indenter and investigate the size of the plastic zone generated. We find that while it does not strongly depend on crystal structure, surface orientation, and indentation parameters, the extent of the plastic zone is substantially larger before the retraction of the indenter. After retraction, the results are in good agreement with available published data. Plasticity develops by the generation, propagation and reaction of dislocations; they fall into two groups, those that adhere to the indentation pit, and those that have been emitted either into the substrate interior or glide along the surface. The total length of the dislocation network generated roughly follows available geometrical estimates; results for individual surface orientations may, however, differ quite strongly. The radial distribution of the dislocations attached to the indentation pit is computed; as a rule it shows a maximum at some depth below the indentation pit.     

The role of dislocation walls for nanoindentation to shallow depths

Dislocation events are seen as excursions or pop-in events in the load–displacement curve of nanoindentation experiments. Two nanoindenters have been used to examine the difference between quasi-static and dynamic loading during indentation. Yield excursions were present in the load–displacement curves of both the statically and dynamically loaded single crystal nickel samples. Only one major excursion occurred in each quasi-static indent, nominally loaded at 100 μN/s while staircase yielding was observed under dynamic loading indentation with a 45 Hz oscillation of 2 nm superimposed on a 60 μN/s loading rate. Thermal activation analysis is used to explain the arrest and reinitiation of the yielding with activation volumes being modeled. For nanoindentation experiments differences between quasi-static and dynamic loading are described by the models presented. It is proposed that insight into the plastic deformation mechanisms associated with such plastic instabilities will provide one of the keys to length scale effects necessary to understanding nanostructures.     

A non-singular continuum theory of dislocations

We develop a non-singular, self-consistent framework for computing the stress field and the total elastic energy of a general dislocation microstructure. The expressions are self-consistent in that the driving force defined as the negative derivative of the total energy with respect to the dislocation position, is equal to the force produced by stress, through the Peach-Koehler formula. The singularity intrinsic to the classical continuum theory is removed here by spreading the Burgers vector isotropically about every point on the dislocation line using a spreading function characterized by a single parameter a, the spreading radius. A particular form of the spreading function chosen here leads to simple analytic formulations for stress produced by straight dislocation segments, segment self and interaction energies, and forces on the segments. For any value a>0, the total energy and the stress remain finite everywhere, including on the dislocation lines themselves. Furthermore, the well-known singular expressions are recovered for a=0. The value of the spreading radius a can be selected for numerical convenience, to reduce the stiffness of the dislocation equations of motion. Alternatively, a can be chosen to match the atomistic and continuum energies of dislocation configurations.     

Stress analysis for an infinite strip weakned by periodic cracks

Stress analysis for an infinite stripcracks were assumed in a horizontal position,weakened by periodic cracks is studied. The and the strip was applied by tension “p“ in y-direction. The boundary value problem can be reduced into a complex mixed one. It is found that the EEVM ( eigenfunction expansion variational method) is efficient to solve the problem. The stress intensity factor at the crack tip and the T-stress were evaluated. From the deformation response under tension the cracked strip can be equivalent to an orthotropic strip without cracks. The elastic properties in the equivalent orthotropic strip were also investigated. Finally, numerical examples and results were given.     

Trapping and escape of dislocations in micro-crystals with external and internal barriers

We perform three-dimensional dislocation dynamics simulations of solid and annular pillars, having both free-surface boundary conditions, or strong barriers at the outer and/or inner surfaces. Both pillar geometries are observed to exhibit a size effect where smaller pillars are stronger. The scaling observed is consistent with the weakest-link activation mechanism and depends on the solid pillar diameter, or the annular pillar effective diameter, D_eff = D − D_i, where D and D_i are the external and internal diameters of the pillar, respectively. An external strong barrier is observed to dramatically increase the dislocation density by an order of magnitude due to trapping dislocations at the surface. In addition, a considerable increase in the flow strength, by up to 60%, is observed compared to simulations having free-surface boundary conditions. As the applied load increases, weak spots form on the surface of the pillar by dislocations breaking through the surface when the RSS is greater than the barrier strength. The hardening rate is also observed to increase with increasing barrier strength. With cross-slip, we observe dislocations moving to other glide planes, and sometimes double-cross-slipping, producing a thickening of the slip traces at the surface. Finally the results are in qualitative agreement with recent compression experimental results of coated and centrally-filled micropillars.     

Elastic reciprocity and symmetry constraints on the stress field due to a surface-parallel distribution of dislocations

Elastic reciprocity and geometric symmetry are used to constrain the expressions for stresses due to introduction of line dislocations near a half-space surface. Specifically, a relationship is shown to exist between the changes induced by dislocations of orthogonal Burgers vectors (normal and parallel to the free surface). These results are used to address inconsistencies of solutions in the literature.     

A single theory for some quasi-static,supersonic, atomic,and tectonic scale applications of dislocations

We describe a model based on continuum mechanics that reduces the study of a significant class of problems of discrete dislocation dynamics to questions of the modern theory of continuum plasticity. As applications, we explore the questions of the existence of a Peierls stress in a continuum theory, dislocation annihilation, dislocation dissociation, finite-speed-of-propagation effects of elastic waves vis-a-vis dynamic dislocation fields, supersonic dislocation motion, and short-slip duration in rupture dynamics.     

Residual stresses in thin film systems: Effects of lattice mismatch,thermal mismatch and interface dislocations

This paper explores the mechanisms of the residual stress generation in thin film systems with large lattice mismatch strain, aiming to underpin the key mechanism for the observed variation of residual stress with the film thickness. Thermal mismatch, lattice mismatch and interface misfit dislocations caused by the disparity of the material layers were investigated in detail. The study revealed that the thickness-dependence of the residual stresses found in experiments cannot be elucidated by thermal mismatch, lattice mismatch, or their coupled effect. Instead, the interface misfit dislocations play the key role, leading to the variation of residual stresses in the films of thickness ranging from 100 nm to 500 nm. The agreement between the theoretical analysis and experimental results indicates that the effect of misfit dislocation is far-reaching and that the elastic analysis of dislocation, resolved by the finite element method, is sensible in predicting the residual stress distribution. It was quantitatively confirmed that dislocation density has a significant effect on the overall film stresses, but dislocation distribution has a negligible influence. Since the lattice mismatch strain varies with temperature, it was finally confirmed that the critical dislocation density that leads to the measured residual stress variation with film thickness should be determined from the lattice mismatch strain at the deposition temperature.     

Emission of dislocations from nanovoids under combined loading

Among all directions available for dislocation emission from the surface of a cylindrical circular void, the direction of the most likely emission is determined. It is shown that this direction is different from the direction of the maximum shear stress at the surface of the void due to the applied loading. The critical stress and the direction of the dislocation emission are determined for circular nanovoids under remote uniaxial, pure shear, and arbitrary biaxial loading. The analysis includes effects of the loading orientation relative to the discrete slip plane orientation. It is shown that dislocations are emitted more readily from larger nanovoids and that wider dislocations are emitted under lower applied stress than narrow dislocations. Different mechanisms, under much lower stress, operate for growth of the micron-size voids.     

An analysis of key characteristics of the Frank-Read source process in FCC metals

A well-known intragranular dislocation source, the Frank-Read (FR) source plays an important role in size-dependent dislocation multiplication in crystalline materials. Despite a number of studies in this topic, a systematic investigation of multiple aspects of the FR source in different materials is lacking. In this paper, we employ large scale quasistatic concurrent atomistic-continuum (CAC) simulations to model an edge dislocation bowing out from an FR source in Cu, Ni, and Al. First, a number of quantities that are important for the FR source process are quantified in the coarse-grained domain. Then, two key characteristics of the FR source, including the critical shear stress and critical dislocation configuration, are investigated. In all crystalline materials, the critical stresses and the aspect ratio of the dislocation half-loop height to the FR source length scale well with respect to the FR source length. In Al, the critical stress calculated by CAC simulations for a given FR source length agrees reasonably well with a continuum model that explicitly includes the dislocation core energy. Nevertheless, the predictions of the isotropic elastic theory do not accurately capture the FR source responses in Cu and Ni, which have a relatively large stacking fault width and elastic anisotropy. Our results highlight the significance of directly simulating the FR source activities using fully 3D models and shed light on developing more accurate continuum models.     

Mechanics of indentation of plastically graded materials—I: Analysis

The introduction of controlled gradients in plastic properties is known to influence the resistance to damage and cracking at contact surfaces in many tribological applications. In order to assess potentially beneficial effects of plastic property gradients in tribological applications, it is essential first to develop a comprehensive and quantitative understanding of the effects of yield strength and strain hardening exponent on contact deformation under the most fundamental contact condition: normal indentation. To date, however, systematic and quantitative studies of plasticity gradient effects on indentation response have not been completed. A comprehensive parametric study of the mechanics of normal indentation of plastically graded materials was therefore undertaken in this work by recourse to finite element method (FEM) computations. On the basis of a large number of computational simulations, a general methodology for assessing instrumented indentation response of plastically graded materials is formulated so that quantitative interpretations of depth-sensing indentation experiments could be performed. The specific case of linear variation in yield strength with depth below the indented surface is explored in detail. Universal dimensionless functions are extracted from FEM simulations so as to predict the indentation load versus depth of penetration curves for a wide variety of plastically graded engineering metals and alloys for interpretation of, and comparisons with, experimental results. Furthermore, the effect of plasticity gradient on the residual indentation pile-up profile is systematically studied. The computations reveal that pile-up of the graded alloy around the indenter, for indentation with increasing yield strength beneath the surface, is noticeably higher than that for the two homogeneous reference materials that constitute the bounding conditions for the graded material. Pile-up is also found to be an increasing function of yield strength gradient and a decreasing function of frictional coefficient. The stress and plastic strain distributions under the indenter tip with and without plasticity gradient are also examined to rationalize the predicted trends. In Part II of this paper, we compare the predictions of depth-sensing indentation and pile-up response with experiments on a specially made, graded model Ni-W alloy with controlled gradients in nanocrystalline grain size.     

Analytical formulations of image forces on dislocations with surface stress in nanowires and nanorods

The interaction between dislocations and surfaces is usually characterized by image forces. Most analytical solutions to image forces could be found in literatures for two-dimensional (2D) solids with or without the consideration of surface stress. This work provides alternative analytical formulations of image forces for nanowires which are in more flexible forms compared with the infinite power series solutions from complex variable method. Moreover, this work proposes analytical formulations of image forces for nanorods (3D) by approximating the 3D shape effect as a height-dependent shape function, which is obtained through curve fitting of the finite element results of image forces without surface stress. The results of nanowires are demonstrated to be acceptable compared with the classical solution and complex variable method. More importantly, the analytical formulation of nanorods has not been found in other literatures so far. This work could contribute to nanostructure design and provide guidance for the fabrication of high quality nanostructures.     

Constitutive analysis of finite deformation field dislocation mechanics

Driving forces for dislocation motion and nucleation in finite-deformation field dislocation mechanics are derived. The former establishes a rigorous analog of the Peach-Koehler force of classical elastic dislocation theory in a nonlinear, nonequilibrium field-theoretic context; the latter is a prediction of the theory. The structure of the stress response and permanent distortion are also derived. Sufficient boundary and initial conditions are indicated, and invariance under superposed rigid motions is discussed. Hyperelasticity and finite-deformation elastic theory of dislocations are shown to be special cases of the framework. Owing to the nonlocal nature of the theory, the results as well as the methods used to derive them appear to be novel.     

A statistical analysis of the elastic distortion and dislocation density fields in deformed crystals

The statistical properties of the elastic distortion fields of dislocations in deforming crystals are investigated using the method of discrete dislocation dynamics to simulate dislocation structures and dislocation density evolution under tensile loading. Probability distribution functions (PDF) and pair correlation functions (PCF) of the simulated internal elastic strains and lattice rotations are generated for tensile strain levels up to 0.85%. The PDFs of simulated lattice rotation are compared with sub-micrometer resolution three-dimensional X-ray microscopy measurements of rotation magnitudes and deformation length scales in 1.0% and 2.3% compression strained Cu single crystals to explore the linkage between experiment and the theoretical analysis. The statistical properties of the deformation simulations are analyzed through determinations of the Nye and Kröner dislocation density tensors. The significance of the magnitudes and the length scales of the elastic strain and the rotation parts of dislocation density tensors are demonstrated, and their relevance to understanding the fundamental aspects of deformation is discussed.     

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.     

Simulation of edge dislocation emission from a crack under in-plane shear

Considered is the tandem emission of dislocations and dislocation dipoles from a crack under in-plane shear in one slip system as well as multiple slip systems. Effective stress intensity factors are determined by considering zones of local distortion similar to that in macro-plasticity. The dislocation free zone (DFZ) is also obtained which is analogous to the core region in fracture mechanics. Studied are effects of dislocation emission or development of plastic zone in front of the crack tip on the potential crack propagation based on the strain energy density factor criterion.     

An analysis of the structure of laminar separation bubbles in swept infinite geometries

The influence of sweep on the general structure of short separation bubbles in strictly laminar flow fields on swept infinite geometries is investigated by theoretical analysis and direct numerical simulations (DNS). In this situation the ‘independence principle’ of the Navier–Stokes equations for incompressible flow enforces a unique topology for the mean flow, which includes the much better understood unswept separation bubbles as a special case: swept laminar separation bubbles form leading edge parallel streamtubes with a spanwise outflow and a helical motion inside directed parallel to the separation line. If chordwise inflow conditions are kept constant, their cross-sections stay independent of a rising sweep angle, as the spanwise velocity field is then merely superimposed over the unchanged flow of the corresponding unswept case. Their mean flow field follows strict scaling rules that may be derived analytically from the generic 45°-solution, as confirmed by DNS-results for a series of pressure-induced separation bubbles subjected to a systematic variation of the sweep angle between 0° and 60°.     

Nucleation of partial dislocations at a crack and its implication on deformation mechanisms of nanostructured metals

Nucleation of partial dislocations at a crack is analyzed based a multiscale model that incorporates atomic information into continuum-mechanics approach. The crack and the slip plane as the extension of the crack are modeled as a surface of displacement discontinuities embedded in an elastic medium. The atomic potential between the adjacent atomic layers along the slip plane is assumed to be the generalized stacking fault energy, which is obtained based on atomic calculations. The relative displacements along the slip plane, corresponding to the configurations of partial dislocations and stacking faults, are solved through the variational boundary integral method. The energetics of partial dislocation nucleation at the crack in FCC metals Al and Cu are comparatively studied for their distinctive difference in the intrinsic stacking fault energy. Compared with nucleation of perfect dislocations in previous studies, several new features have emerged. Among them, the critical stress and activation energy for nucleation of partial dislocations are markedly lowered. Depending on the value of stacking fault energy and crack configuration, the saddle-point configurations of partial dislocations can be vastly different in terms of the nucleation sequence and the size of the stacking fault. These findings have significant implication for identifying the fundamental dislocation and grain-boundary-mediated deformation mechanisms, which may account for the limiting strength and the high strain rate sensitivity of nanostructured metals.