The dynamical complexity of work-hardening： a large-scale molecular dynamics simulation

We analyze a large-scale molecular dynamics simulation of work hardening in a model system of a ductile solid. With tensile loading, we observe emission of thousands of dislocations from two sharp cracks. The dislocations interact in a complex way, revealing three fundamental mechanisms of work-hardening in this ductile material. These are (1) dislocation cutting processes, jog formation and generation of trails of point defects; (2) activation of secondary slip systems by Frank-Read and cross-slip mechanisms; and (3) formation of sessile dislocations such as Lomer-Cottrell locks. We report the discovery of a new class of point defects referred to as trail of partial point defects, which could play an important role in situations when partial dislocations dominate plasticity. Another important result of the present work is the rediscovery of the Fleischer-mechanism of cross-slip of partial dislocations that was theoretically proposed more than 50 years ago, and is now, for the first time, confirmed by atomistic simulation. On the typical time scale of molecular dynamics simulations, the dislocations self-organize into a complex sessile defect topology. Our analysis illustrates numerous mechanisms formerly only conjectured in textbooks and observed indirectly in experiments. It is the first time that such a rich set of fundamental phenomena have been revealed in a single computer simulation, and its dynamical evolution has been studied. The present study exemplifies the simulation and analysis of the complex nonlinear dynamics of a many-particle system during failure using ultra-large scale computing.     

An atomistically-informed dislocation dynamics model for the plastic anisotropy and tension-compression asymmetry of BCC metals

Atomistic simulations have shown that a screw dislocation in body-centered cubic (BCC) metals has a complex non-planar atomic core structure. The configuration of this core controls their motion and is affected not only by the usual resolved shear stress on the dislocation, but also by non-driving stress components. Consequences of the latter are referred to as non-Schmid effects. These atomic and micro-scale effects are the reason slip characteristics in deforming single and polycrystalline BCC metals are extremely sensitive to the direction and sense of the applied load. In this paper, we develop a three-dimensional discrete dislocation dynamics (DD) simulation model to understand the relationship between individual dislocation glide behavior and macro-scale plastic slip behavior in single crystal BCC Ta. For the first time, it is shown that non-Schmid effects on screw dislocations of both {110} and {112} slip systems must be implemented into the DD models in order to predict the strong plastic anisotropy and tension-compression asymmetry experimentally observed in the stress-strain curves of single crystal Ta. Incorporation of fundamental atomistic information is critical for developing a physics-based, predictive meso-scale DD simulation tool that can connect length/time scales and investigate the underlying mechanisms governing the deformation of BCC metals.     

Coarse-grained atomistic simulation of dislocations

This paper presents a new methodology for coarse-grained atomistic simulation of dislocation dynamics. The methodology combines an atomistic formulation of balance equations and a modified finite element method employing rhombohedral-shaped 3D solid elements suitable for fcc crystals. With significantly less degrees of freedom than that of a fully atomistic model and without additional constitutive rules to govern dislocation activities, this new coarse-graining (CG) method is shown to be able to reproduce key phenomena of dislocation dynamics for fcc crystals, including dislocation nucleation and migration, formation of stacking faults and Lomer-Cottrell locks, and splitting of stacking faults, all comparable with fully resolved molecular dynamics simulations. Using a uniform coarse mesh, the CG method is then applied to simulate an initially dislocation-free submicron-sized thin Cu sheet. The results show that the CG simulation has captured the nucleation and migration of large number of dislocations, formation of multiple stacking fault ribbons, and the occurrence of complex dislocation phenomena such as dislocation annihilation, cutting, and passing through the stacking faults. The distinctions of this method from existing coarse-graining or multiscale methods and its potential applications and limitations are also discussed.     

Micro-plasticity of surface steps under adhesive contact: Part I—Surface yielding controlled by single-dislocation nucleation

Mechanics of nano- and meso-scale contacts of rough surfaces is of fundamental importance in understanding deformation and failure mechanisms of a solid surface, and in engineering fabrication and reliability of small surface structures. We present a micro-mechanical dislocation model of contact-induced deformation of a surface step or ledge, as a unit process model to construct a meso-scale model of plastic deformations near and at a rough surface. This paper (Part I) considers onset of contact-induced surface yielding controlled by single-dislocation nucleation from a surface step. The Stroh formalism of anisotropic elasticity and conservation integrals are used to evaluate the driving force on the dislocation. The driving force together with a dislocation nucleation criterion is used to construct a contact-strength map of a surface step in terms of contact pressure, step height, surface adhesion and lattice resistance. Atomistic simulations of atomic surface-step indentation on a gold (1 0 0) surface have been also carried out with the embedded atom method. As predicted by the continuum dislocation model, the atomistic simulations also indicate that surface adhesion plays a significant role in dislocation nucleation processes. Instabilities due to adhesion and dislocation nucleation are evident. The atomistic simulation is used to calibrate the continuum dislocation nucleation criterion, while the continuum dislocation modeling captures the dislocation energetics in the inhomogeneous stress field of the surface-step under contact loading. Results show that dislocations in certain slip planes can be easily nucleated but will stay in equilibrium positions very close to the surface step, while dislocations in some other slip planes easily move away from the surface into the bulk. This phenomenon is called contact-induced near-surface dislocation segregation. As a consequence, we predict the existence of a thin tensile-stress sub-layer adjacent to the surface within the boundary layer of near-surface plastic deformation. In the companion paper (Part II), we analyze the surface hardening behavior caused by multiple dislocations.     

Singularity-free dislocation dynamics with strain gradient elasticity

The singular nature of the elastic fields produced by dislocations presents conceptual challenges and computational difficulties in the implementation of discrete dislocation-based models of plasticity. In the context of classical elasticity, attempts to regularize the elastic fields of discrete dislocations encounter intrinsic difficulties. On the other hand, in gradient elasticity, the issue of singularity can be removed at the outset and smooth elastic fields of dislocations are available. In this work we consider theoretical and numerical aspects of the non-singular theory of discrete dislocation loops in gradient elasticity of Helmholtz type, with interest in its applications to three dimensional dislocation dynamics (DD) simulations. The gradient solution is developed and compared to its singular and non-singular counterparts in classical elasticity using the unified framework of eigenstrain theory. The fundamental equations of curved dislocation theory are given as non-singular line integrals suitable for numerical implementation using fast one-dimensional quadrature. These include expressions for the interaction energy between two dislocation loops and the line integral form of the generalized solid angle associated with dislocations having a spread core. The single characteristic length scale of Helmholtz elasticity is determined from independent molecular statics (MS) calculations. The gradient solution is implemented numerically within our variational formulation of DD, with several examples illustrating the viability of the non-singular solution. The displacement field around a dislocation loop is shown to be smooth, and the loop self-energy non-divergent, as expected from atomic configurations of crystalline materials. The loop nucleation energy barrier and its dependence on the applied shear stress are computed and shown to be in good agreement with atomistic calculations. DD simulations of Lomer–Cottrell junctions in Al show that the strength of the junction and its configuration are easily obtained, without ad-hoc regularization of the singular fields. Numerical convergence studies related to the implementation of the non-singular theory in DD are presented.     

The role of the weakest-link mechanism in controlling the plasticity of micropillars

We present a computational study on the effects of sample size on the strength and plastic flow characteristics of micropillars under compression loading. We conduct three-dimensional simulations using the parametric dislocation dynamics coupled with the boundary element method. Two different loading techniques are performed. The plastic flow characteristics as well as the stress-strain behavior of simulated micropillars are shown to be in general agreement with experimental observations. The flow strength versus the diameter of the micropillar follows a power law with an exponent equal to -0.69. A stronger correlation is observed between the flow strength and the average length of activated dislocation sources. This relationship is again a power law, with an exponent -0.85. Simulation results with and without the activation of cross-slip are compared. Discontinuous hardening is observed when cross-slip is included. Experimentally observed size effects on plastic flow and work-hardening are consistent with a “weakest-link activation mechanism”.     

A stress-gradient based criterion for dislocation nucleation in crystals

Dislocations are the main lattice defects responsible for the strength and ductility of crystalline solids. The generation of new dislocations is an essential aspect of crystal defect physics, but a fundamental understanding of the mechanical conditions which lead to dislocation nucleation has remained elusive. Here, we present a nucleation criterion motivated from continuum thermomechanical considerations of a crystalline solid undergoing deformation, and demonstrate the criterion's ability to correctly predict dislocation nucleation via direct atomistic simulations. We further demonstrate that the commonly held notion of a nucleation criterion based on the magnitude of local stress components is incorrect.     

Multiscale simulation of material removal processes at the nanoscale

A dynamic multiscale simulation method has been used to study the nanoscale material removal processes for single crystals. The model simultaneously captures the atomistic mechanisms during material removal from the free surface and the long-range mobility of dislocations and their interactions without the computational cost of full atomistic simulations. The method also permits the simulation of system sizes that are approaching experimentally accessibly systems, albeit in 2D. Simulations are performed on single crystal aluminum to study the atomistic details of material removal, chip formation, surface evolution, and generation and propagation of dislocations for a wide range of tool speeds (20-800 m/s) at room temperature. The results from these simulations demonstrate the power of the developed method in capturing both long-range dislocation plasticity and short-range atomistic phenomena during tool advance. In addition, we have investigated the effect of the scratching depth during the material removal process. Fluctuations of scratching tangential force are related to dislocation generation events during the material removal process. A transition from dislocation generation and glides at lower tool speeds to localized amorphization at high tool speeds is found to give rise to an optimal tool speed for low cutting forces.     

Size and strain rate effects in tensile strength of penta-twinned Ag nanowires

Penta-twinned Ag nanowires(pt-AgNWs) have recently attracted much attention due to their interesting mechanical and physical properties. Here we perform largescale atomistic simulations to investigate the influence of sample size and strain rate on the tensile strength of pt-AgNWs. The simulation results show an apparent size effect in that the nanowire strength(defined as the critical stress for dislocation nucleation) increases with decreasing wire diameter. To account for such size effect, a theoretical model involving the interaction between an emerging dislocation and the twin boundary has been developed for the surface nucleation of dislocations. It is shown that the model predictions are in quantitative agreement with the results from atomistic simulations and previous experimental studies in the literatures. The simulations also reveal that nanowire strength is strain-rate dependent, which predicts an activation volume for dislocation nucleation in the range of 1–10b~3,where b is the magnitude of the Burgers vector for a full dislocation.     

Atomistically determined phase-field modeling of dislocation dissociation,stacking fault formation,dislocation slip,and reactions in fcc systems

The purpose of the current work is the development of a phase field model for dislocation dissociation, slip and stacking fault formation in single crystals amenable to determination via atomistic or ab initio methods in the spirit of computational material design. The current approach is based in particular on periodic microelasticity (Wang and Jin, 2001, Bulatov and Cai, 2006, Wang and Li, 2010) to model the strongly non-local elastic interaction of dislocation lines via their (residual) strain fields. These strain fields depend in turn on phase fields which are used to parameterize the energy stored in dislocation lines and stacking faults. This energy storage is modeled here with the help of the ”interface” energy concept and model of Cahn and Hilliard (1958) (see also Allen and Cahn, 1979, Wang and Li, 2010). In particular, the “homogeneous” part of this energy is related to the “rigid” (i.e., purely translational) part of the displacement of atoms across the slip plane, while the “gradient” part accounts for energy storage in those regions near the slip plane where atomic displacements deviate from being rigid, e.g., in the dislocation core. Via the attendant global energy scaling, the interface energy model facilitates an atomistic determination of the entire phase field energy as an optimal approximation of the (exact) atomistic energy; no adjustable parameters remain. For simplicity, an interatomic potential and molecular statics are employed for this purpose here; alternatively, ab initio (i.e., DFT-based) methods can be used. To illustrate the current approach, it is applied to determine the phase field free energy for fcc aluminum and copper. The identified models are then applied to modeling of dislocation dissociation, stacking fault formation, glide and dislocation reactions in these materials. As well, the tensile loading of a dislocation loop is considered. In the process, the current thermodynamic picture is compared with the classical mechanical one as based on the Peach-Köhler force.     

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.     

A multi-scale computational model of crystal plasticity at submicron-to-nanometer scales

Plastic flow in crystal at submicron-to-nanometer scales involves many new interesting problems. In this paper, a unified computational model which directly combines 3D discrete dislocation dynamics (DDD) and continuum mechanics is developed to investigate the plastic behaviors at these scales. In this model, the discrete dislocation plasticity in a finite crystal is solved under a completed continuum mechanics framework: (1) an initial internal stress field is introduced to represent the preexisting stationary dislocations in the crystal; (2) the external boundary condition is handled by finite element method spontaneously; and (3) the constitutive relationship is based on the finite deformation theory of crystal plasticity, but the discrete plastic strains induced by the slip of the newly nucleated or propagating dislocations are calculated by dislocation dynamics methodology instead of phenomenological evolution equations used in conventional crystal plasticity. These discrete plastic strains are then localized to the continuum material points by a Burgers vector density function proposed by us. Various processes, such as loop dislocation evolution, dislocation junction formation etc., are simulated to verify the reliability of this computational model. Specifically, a uniaxial compression test for micro-pillars of Cu is simulated by this model to investigate the ‘dislocation starvation hardening’ observed in the recent experiment.     

Strain localization in ductile single crystals

This paper is concerned with an analysis of strain localization in ductile crystals deforming by single slip. The plastic flow is modelled as rate-insensitive, and localization, viewed as a bifurcation from a homogeneous deformation mode to one which is concentrated in a narrow ‘shear band’, is found to be possible only when the plastic hardening modulus for the slip system has fallen to a certain critical value h_cr, sensitive to the precise form of the constitutive law governing incremental shear. We develop the general form of this constitutive law, incorporating within it the possibility of deviations from the Schmid rule of a critical resolved shear stress, and we show that h_cr may in fact be positive when there are deviations from the Schmid rule. It is suggested that micromechanical processes such as ‘cross-slip’ in crystals provide specific cases for which stresses other than the Schmid stress may influence plastic response and, further, there is an experimental association of localization with the onset of large amounts of cross-slip. Thus, we give the specific form of h_cr for a constitutive model that corresponds to non-Schmid effects in cross-slip, and we develop a dislocation model of the process from which we estimate the magnitude of the parameters involved. The work supports the notion that localization can occur with positive strain-hardening, h_cr > 0, and the often invoked notions of the attainment of an ideally-plastic or strain-softening state for localization may be unnecessary.     

A two-dimensional dislocation dynamics model of the plastic deformation of polycrystalline metals

Two-dimensional dislocation dynamics (2D-DD) simulations under fully periodic boundary conditions are employed to study the relation between microstructure and strength of a material. The material is modeled as an elastic continuum that contains a defect microstructure consisting of a preexisting dislocation population, dislocation sources, and grain boundaries. The mechanical response of such a material is tested by uniaxially loading it up to a certain stress and allowing it to relax until the strain rate falls below a threshold. The total plastic strain obtained for a certain stress level yields the quasi-static stress-strain curve of the material. Besides assuming Frank-Read-like dislocation sources, we also investigate the influence of a pre-existing dislocation density on the flow stress of the model material. Our results show that - despite its inherent simplifications - the 2D-DD model yields material behavior that is consistent with the classical theories of Taylor and Hall-Petch. Consequently, if set up in a proper way, these models are suited to study plastic deformation of polycrystalline materials.     

Analysis of plastic deformation in nanoscale metallic multilayers with coherent and incoherent interfaces

Nanoscale metallic multilayered (NMM) composites possess ultra high strength (order of GPa) and high ductility, and exhibit high fatigue resistance. Their mechanical behavior is governed mainly by interface properties (coherent and/or incoherent interfaces), dislocation mechanisms in small volume, and dislocation-interface interaction. In this work, we investigate these effects within a dislocation dynamics (DD) framework and analyze the mechanical behavior of two systems: (1) a bi-material system (CuNi) with coherent interface and (2) a newly developed tri-material system (CuNiNb) composed of both coherent and incoherent interfaces. For the bi-material case we analyze the influence of networks of interfacial dislocations whose nature and distribution are commensurate with the level of relaxation and loading of the structure. Misfit and pre-deposited interfacial dislocation arrays, as well as combinations of both, are studied and the dependence of strength on layer thickness is reported, along with observed dislocation mechanisms. It is shown that interfacial defect configurations significantly alter the strength and mechanical behavior of the material. Furthermore, it is shown that the implementation of penetrable interfaces in DD captures the strength dependence at layer thicknesses on the order of 3-7 nm. For the tri-material case we analyze the effects of coherent and incoherent interfaces in large-scale simulations. The results show that these materials have strong strength-size dependence but are limited by the strength of the incoherent (CuNb) interface which is weak in shear. The weak interface acts as a dislocation sink. This in turn induces an internal shear stress field that activates cross-slip in the adjacent CuNi interlace and thus causing softening. Moreover, it is shown that the yield stress of the CuNiNb system is controlled by the volume fraction of the Nb. Because Nb is the most compliant of the three materials, an increase in volume fraction of Nb decreases the overall yield strength of the material.     

Transmission of a screw dislocation across a coherent, non-slipping interface

Current research on nanocrystalline metals and nanoscale multilayer thin films suggests extraordinary plastic strength is due to confinement of slip to individual grains or layers. To assess the magnitude of confinement, a Peierls model of slip transmission of a screw dislocation across a coherent, non-slipping interface is presented. The results reflect that large interfacial barriers to transmission are generated by rapid fluctuations in dislocation line energy near the interface due to elastic modulus mismatch, stacking fault energy mismatch, and antiphase boundary energy for transmission into an ordered phase. Coherency stress is predicted to dramatically alter the dislocation core configuration and impart additional strength regardless of the sign. Contributions to strength are not additive due to nonlinear coupling via the dislocation core configuration. The predicted barrier strength for a coherent (0 0 1) Cu/Ni interface is comparable to atomistic (EAM) results but larger than estimates from hardness data.     

Physics-based plasticity model incorporating microstructure changes for severe plastic deformation

During machining processes, materials undergo severe deformations that lead to different behavior than in the case of slow deformation. The microstructure changes, as a consequence, affect the materials properties and therefore influence the functionality of the component. Developing material models capable of capturing such changes is therefore critical to better understand the interaction process–materials. In this paper, we introduce a new physics model associating Mechanical Threshold Stress (MTS) with Dislocation Density (DD) models. The modeling and the experimental results of a series of large strain experiments on polycrystalline copper (OFHC) involving sequences of shear deformation and strain rate (varying from quasi-static to dynamic) are very similar to those observed in processes such as machining. The Kocks–Mecking model, using the mechanical threshold stress as an internal state variable, correlates well with experimental results and strain rate jump experiments. This model was compared to the well-known Johnson–Cook model that showed some shortcomings in capturing the stain jump. The results show a high effect of rate sensitivity of strain hardening at large strains. Coupling the mechanical threshold stress dislocation density (MTS–DD), material models were implemented in the Abaqus/Explicit FE code. The model shows potentialities in predicting an increase in dislocation density and a reduction in cell size. It could ideally be used in the modeling of machining processes.