Continuum Dislocation Dynamics Research Articles

Application of rigorous interface boundary conditions in mesoscale plasticity simulations

The interactions between dislocations and interface/grain boundaries, including dislocation absorption, transmission, and reflection, have garnered significant attention from the research community for their impact on the mechanical properties of materials. However, the traditional approaches used to simulate grain boundaries lack physical fidelity and are often incompatible across different simulation methods. We review a new mesoscale interface boundary condition based on Burgers vector conservation and kinetic dislocation reaction processes. The main focus of the paper is to demonstrate how to unify this boundary condition with different plasticity simulation approaches such as the crystal plasticity finite element (CPFEM), continuum dislocation dynamics (CDD), and discrete dislocation dynamics (DDD) methods. In DDD and CDD, plasticity is simulated based on dislocation activity; in the former, dislocations are described as discrete lines while in the latter in terms of dislocation density. CPFEM simulates plasticity in terms of slip on each slip system, without explicit treatment of dislocations; it is suitable for larger scale simulations. To validate our interface boundary condition, we implemented simulations using both the CPFEM method and a two-dimensional CDD model. Our results show that our compact and physically realistic interface boundary condition can be easily integrated into multiscale simulation methods and yield novel results consistent with experimental observations.

A continuum model for dislocation climb

Dislocation climb plays an important role in understanding plastic deformation of metallic materials at high temperature. In this paper, we present a continuum formulation for dislocation climb velocity based on densities of dislocations. The obtained continuum formulation is an accurate approximation of the Green’s function-based discrete dislocation dynamics method (Gu et al., 2015). The continuum dislocation climb formulation has the advantage of accounting for both the long-range effect of vacancy bulk diffusion and that of the Peach–Koehler climb force, and the two long-range effects are canceled into a short-range effect (integral with fast-decaying kernel) and in some special cases, a completely local effect. This significantly simplifies the calculation in the Green’s function-based discrete dislocation dynamics method, in which a linear system has to be solved over the entire system for the long-range effect of vacancy diffusion and the long-range Peach–Koehler climb force has to be calculated. This obtained continuum dislocation climb velocity can be applied in any available continuum dislocation dynamics frameworks. We also present numerical validations for this continuum climb velocity and simulation examples for implementation in continuum dislocation dynamics frameworks.

A data driven approach for cross-slip modelling in continuum dislocation dynamics

Cross-slip is a thermally activated process by which screw dislocation changes its glide plane to another slip plane sharing the same Burgers vector. The rate at which this process happens is determined by a Boltzmann type expression that is a function of the screw segment length and the stress acting on the dislocation. In continuum dislocation dynamics (CDD), the information regarding the length of the screw dislocation segment and local stress state on dislocations are lost due to the coarse-grained representation of the density. In this work, a data driven approach to characterize the lost information by analyzing the discrete dislocation configurations is proposed to enable cross-slip modeling in the CDD framework in terms of the coarse-grained dislocation density and stress fields. The analysis showed that the screw segment length follows an exponential distribution, and the stress fluctuations, defined as the difference between the stress on the dislocations and the mean field stress in CDD, follows a Lorentzian distribution. A novel approach for cross slip implementation in CDD employing the screw segment length and stress fluctuation statistics was proposed and rigorously tested by comparing the CDD cross-slip rates with discrete dislocation dynamics (DDD) rates. This approach has been applied in conjunction with three cross-slip models used in DDD simulations differing mainly in the functional form of cross slip activation energy. It was found that different cross-slip activation energy formulations yielded different cross-slip rates, yet the effect on mechanical stress-strain response and dislocation density evolution was minimal for the [001] type loading.

Dislocation structures formation induced by thermal stress in additive manufacturing: Multiscale crystal plasticity modeling of dislocation transport

The motion of dislocations governs the plastic deformation of crystalline materials, which in turn determines the mechanical properties. The complex thermal history, large temperature gradients and high cooling rates during the process of additive manufacturing (AM) can induce high dislocation density and unique dislocation structures in the material. The origin of these dislocation structures and their stability during mechanical loading are debated. A novel temperature dependent continuum dislocation dynamics (CDD) model is developed, in which four state variables are used for each slip system representing the total dislocation density, edge and screw geometrically necessary dislocation densities and dislocation curvature. The CDD model is fully coupled with a crystal plasticity solver, which captures the plastic deformation induced by the dislocation motion. A hybrid continuous and discontinuous Galerkin formulation is developed to accurately reproduce the dynamics of highly discontinuous dislocation density fields that are typical of dislocation structures. A multiscale modeling approach is used, in which the thermally induced deformation in specific grains of a polycrystal is extracted from larger scale crystal plasticity simulations of the laser powder-bed fusion process, and is then used for single crystal scale dislocation dynamics simulations. Simulation results reveal the dynamics of dislocation structure formation in grains at different positions during laser scanning and cooling stages. The effect of the cyclic thermal stress during multi-layer AM fabrication is also investigated. The simulations provide a new perspective on the specific conditions that should be satisfied during AM process for the formation of stable dislocation structures.

A computationally efficient implementation of continuum dislocation dynamics: Formulation and application to ultrafine-grained Mg polycrystals

Continuum dislocation dynamics (CDD) represents the evolution of systems of curved and connected dislocation lines in terms of density-like field variables which include the volume density of loops (or ’curvature density’) as an additional field. Since dislocation curvature represents a spatial derivative of the underlying discrete dislocation density tensor, the curvature field evolution equation of necessity contains numerically inconvenient higher-order derivatives of the density fields. We propose a simple approximation to express curvature in terms of density fields, and demonstrate its application to a benchmark problem in deformation of Mg polycrystals.

An efficient and minimalist scheme for continuum dislocation dynamics

Continuum dislocation dynamics methods have received considerable interests for simulating dislocation microstructures at the meso-scale, serving as potential tools for bridging the gap between micro- and macro-scale models for the plastic behaviours of crystalline materials. Recently, an exact evolution equation for the “all-dislocation” density that represents dislocation quantities over both space and dislocation-character domains has been developed by one of the present authors. The “all-dislocation” representation is superior to representations based on the Nye tensor or geometrically necessary dislocations (GND), since the statistically stored dislocation (SSD) contents will be preserved. In this paper, a numerical scheme is presented to solve the dynamics of the “all-dislocation” density efficiently, with long-range elastic interaction between dislocations accounted for via Mura's formula after singularity removal. The proposed simulation scheme is demonstrated by simulation examples in the multi-scale hierarchy, from intensive microstructures of individual dislocations including Frank-Read source and Orowan looping, to extensive microstructures of coarse-grained dislocation densities in single- and multi-slip in the face-centred cubic crystal structure.

Total Lagrange implementation of a finite-deformation continuum dislocation dynamics model of mesoscale plasticity

We present a computational algorithm for solving the recently developed finite-deformation continuum dislocation dynamics theory of mesoscale plastic deformation of single crystals (Starkey et al., 2020). This CDD theory is based on a vector density representation of dislocations governed by curl-type transport-reaction equations subjected to the divergence-free constraint of the appropriate dislocation density. These density evolution equations are to be solved simultaneously with the finite-deformation crystal mechanics. Specifically, our algorithm aims to solve the referential form of the governing equations for a representative volume element (RVE) subject to remote uniform loading. The mechanical fields at the mesoscale are thus split into RVE-averages plus fluctuating components and treated using a strain-driven homogenization scheme. A virtual work-based total Lagrange formulation was used to discretize the governing mechanics equations. A first-order system least squares finite element formulation was used to solve the transport equations. The two schemes are coupled in a staggered fashion. As a part of the crystal mechanics discretization, we derive a consistent tangent modulus and show that the stress update for this model is both linear and global. This linear stress update comes at the cost of solving the dislocation transport equations at every time step to update the plastic distortion caused by dislocation motion. Several test problems are given, demonstrating the ability of the discretization scheme to solve the problem, including the expansion of dislocation loop-like bundles under constant velocity and driven by a mean deformation gradient, dynamic recovery of two oppositely oriented tilt boundaries in a single crystal, and a uniaxial tension test of a single crystal with one slip system activated. In most of these examples, the evolution behavior of the dislocations in the finite deformation regime is demonstrated.

Modeling of the tension-compression asymmetry reduction of ECAPed Mg-3Al-1Zn through grain fragmentation

In this work, a physically based model accounting for grain-to-grain interaction and grain refinement mechanisms is proposed to predict the anisotropic mechanical response and the texture evolution in ECAPed Mg-3Al-1Zn. The proposed model couples two approaches: crystal plasticity (CP), including twinning, and continuum dislocation dynamics (CDD). A grain refinement mechanism is also integrated into the model in order to predict the formation of refined grains during severe plastic deformation. A robust parameter identification method is proposed, in which experimentally reported process parameters are calibrated to fit the simulated mechanical behavior, texture evolution, and deformation systems-related activities. The anisotropic behavior evolution of the Mg-3Al-1Zn hot-rolled plate is examined by predicting the mechanical behavior, dislocation evolution, and slip/twin systems activities of the ECAPed material. The coupled CP-CDD model predicts grain size reduction with an average grain size which is in agreement with the experimentally measured values. Furthermore, the model generated textures are in accordance with those reported in the literature. Finally, a good agreement between the experimental and predicted true tensile stress–strain curves up to the ultimate tensile strength for both routes 4A and 4 K along extrusion and flow directions was found.

Statistics of internal stress fluctuations in dislocated crystals and relevance to density-based dislocation dynamics models

A statistical analysis of internal stress fluctuations, defined as the difference between the local mean stress and stress on dislocations, is presented for deforming crystals with 3D discrete dislocation systems. Dislocation realizations are generated using dislocation dynamics simulations and the associated stress field is computed as a superposition of a regularized stress field of dislocation lines within the domain of the solution and a complementary stress field computed via a finite-element boundary value problem. The internal stress fluctuations of interest are defined by an ensemble of the difference between the stress on dislocation lines and the local mean field stress in the crystal. The latter is established in a piecewise fashion over small voxels in the crystal thus allowing the difference between the local average stress and stress on segments to be easily estimated. The results show that the Schmid stress (resolved shear stress) and Escaig stress fluctuations on various slip systems sampled over a random set of points follow a Cauchy (Lorentz) distribution at all strain levels, with the amplitude and width of the distribution being dependent on the strain. The implications of the Schmid and Escaig internal stress fluctuations are discussed from the points of view of dislocation cross-slip and the dislocation motion in continuum dislocation dynamics.

Microstructure evolution of compressed micropillars investigated by in situ HR-EBSD analysis and dislocation density simulations

With decreasing system sizes, the mechanical properties and dominant deformation mechanisms of metals change. For larger scales, bulk behavior is observed that is characterized by a preservation and significant increase of dislocation content during deformation whereas at the submicron scale very localized dislocation activity as well as dislocation starvation is observed. In the transition regime it is not clear how the dislocation content is built up. This dislocation storage regime and its underlying physical mechanisms are still an open field of research. In this paper, the microstructure evolution of single crystalline copper micropillars with a $\langle1\,1\,0\rangle$ crystal orientation and varying sizes between $1$ to $10\,\mu\mathrm{m}$ is analysed under compression loading. Experimental in situ HR-EBSD measurements as well as 3d continuum dislocation dynamics simulations are presented. The experimental results provide insights into the material deformation and evolution of dislocation structures during continuous loading. This is complemented by the simulation of the dislocation density evolution considering dislocation dynamics, interactions, and reactions of the individual slip systems providing direct access to these quantities. Results are presented that show, how the plastic deformation of the material takes place and how the different slip systems are involved. A central finding is, that an increasing amount of GND density is stored in the system during loading that is located dominantly on the slip systems that are not mainly responsible for the production of plastic slip. This might be a characteristic feature of the considered size regime that has direct impact on further dislocation network formation and the corresponding contribution to plastic hardening.

Development of mean-field continuum dislocation kinematics with junction reactions using de Rham currents and graph theory

An accurate description of the evolution of dislocation networks is an essential part of discrete and continuum dislocation dynamics models. These networks evolve by motion of the dislocation lines and by forming junctions between these lines via cross slip, annihilation and junction reactions. In this work, we introduce these dislocation reactions into continuum dislocation models using the theory of de Rham currents. We introduce dislocations on each slip system as potentially open lines whose boundaries are associated with junction points and, therefore, still create a network of collectively closed lines that satisfy the classical relations α=curlβp and divα=0 for the dislocation density tensor α and the plastic distortion βp. To ensure this, we leverage Frank’s second rule at the junction nodes and the concept of virtual dislocation segments. We introduce the junction point density as a new state variable that represents the distribution of junction points within the crystal containing the dislocation network. Adding this information requires knowledge of the global structure of the dislocation network, which we obtain from its representation as a graph. We derive transport relations for the dislocation line density on each slip system in the crystal, which now includes a term that corresponds to the motion of junction points. We also derive the transport relations for junction points, which include source terms that reflect the topology changes of the dislocation network due to junction formation.

A Continuum Dislocation Dynamics Crystal Plasticity Approach to Irradiated Body-Centered Cubic α-Iron

Abstract Radiation-induced embrittlement of reactor pressure vessel (RPV) steels can potentially limit the operating life of nuclear power plants. Over extended exposure to radiation doses, these body-centered cubic (BCC) irons demonstrate irradiation damage. Here, we present a continuum dislocation density (CDD) crystal plasticity model to capture the interaction among dislocations and self-interstitial atom (SIA) loops in α-iron. We demonstrate the importance of modeling cross slip using a combined stochastic Monte Carlo approach and the role of slip system strength anisotropy in capturing stochastic cross slip interactions. Through these captured interactions, the CDD crystal plasticity model can capture both the stress response and the physical evolution of dislocations on different slip system planes. Single-crystal verification experiments are used to calibrate the CDD crystal plasticity model, and a set of simplified polycrystalline simulations demonstrates the model’s ability to capture the stress response from tensile experiments on α-iron.

Situating the Vector Density Approach Among Contemporary Continuum Theories of Dislocation Dynamics

Abstract For the past century, dislocations have been understood to be the carriers of plastic deformation in crystalline solids. However, their collective behavior is still poorly understood. Progress in understanding the collective behavior of dislocations has primarily come in one of two modes: the simulation of systems of interacting discrete dislocations and the treatment of density measures of varying complexity that are considered as continuum fields. A summary of contemporary models of continuum dislocation dynamics is presented. These include, in order of complexity, the two-dimensional statistical theory of dislocations, the field dislocation mechanics treating the total Kröner–Nye tensor, vector density approaches that treat geometrically necessary dislocations on each slip system of a crystal, and high-order theories that examine the effect of dislocation curvature and distribution over orientation. Each of theories contain common themes, including statistical closure of the kinetic dislocation transport equations and treatment of dislocation reactions such as junction formation. An emphasis is placed on how these common themes rely on closure relations obtained by analysis of discrete dislocation dynamics experiments. The outlook of these various continuum theories of dislocation motion is then discussed.

Incorporating point defect generation due to jog formation into the vector density-based continuum dislocation dynamics approach

During plastic deformation of crystalline materials, point defects such as vacancies and interstitials are generated by jogs on moving dislocations. A detailed model for jog formation and transport during plastic deformation was developed within the vector density-based continuum dislocation dynamics framework (Lin and El-Azab, 2020; Xia and El-Azab, 2015). As a part of this model, point defect generation associated with jog transport was formulated in terms of the volume change due to the non-conservative motion of jogs. Balance equations for the vacancies and interstitials including their rate of generation due to jog transport were also formulated. A two-way coupling between point defects and dislocation dynamics was then completed by including the stress contributed by the eigen-strain of point defects. A jog drag stress was further introduced into the mobility law of dislocations to account for the energy dissipation during point defects generation. A number of test problems and a fully coupled simulation of dislocation dynamics and point defects generation and diffusion were performed. The results show that there is an asymmetry of vacancy and interstitial generation due to the different formation energies of the two types of defects. The results also show that a higher hardening rate and a higher dislocation density are obtained when the point defect generation mechanism is coupled to dislocation dynamics.

Data-mining of dislocation microstructures: concepts for coarse-graining of internal energies

Continuum models of dislocation plasticity require constitutive closure assumptions, e.g., by relating details of the dislocation microstructure to energy densities. Currently, there is no systematic way for deriving or extracting such information from reference simulations, such as discrete dislocation dynamics (DDD) or molecular dynamics. Here, a novel data-mining approach is proposed through which energy density data from systems of discrete dislocations can be extracted. Our approach relies on a systematic and controlled coarse-graining process and thereby is consistent with the length scale of interest. For data-mining, a range of different dislocation microstructures that were generated from 2D and 3D DDD simulations, are used. The analyses of the data sets result in energy density formulations as a function of various dislocation density fields. The proposed approach solves the long-standing problem of voxel-size dependent energy calculation during coarse graining of dislocation microstructures. Thus, it is crucial for any continuum dislocation dynamics simulation.

On the three-dimensional spatial correlations of curved dislocation systems

Coarse-grained descriptions of dislocation motion in crystalline metals inherently represent a loss of information regarding dislocation-dislocation interactions. In the present work, we consider a coarse-graining framework capable of re-capturing these interactions by means of the dislocation-dislocation correlation functions. The framework depends on a convolution length to define slip-system-specific dislocation densities. Following a statistical definition of this coarse-graining process, we define a spatial correlation function which will allow the arrangement of the discrete line system at two points—and thus the strength of their interactions at short range—to be recaptured into a mean field description of dislocation dynamics. Through a statistical homogeneity argument, we present a method of evaluating this correlation function from discrete dislocation dynamics simulations. Finally, results of this evaluation are shown in the form of the correlation of dislocation densities on the same slip-system. These correlation functions are seen to depend weakly on plastic strain, and in turn, the dislocation density, but are seen to depend strongly on the convolution length. Implications of these correlation functions in regard to continuum dislocation dynamics as well as future directions of investigation are also discussed.

On the computational solution of vector-density based continuum dislocation dynamics models: A comparison of two plastic distortion and stress update algorithms

Continuum dislocation dynamics models of mesoscale plasticity consist of dislocation transport-reaction equations coupled with crystal mechanics equations. The coupling between these two sets of equations is such that dislocation transport gives rise to the evolution of plastic distortion (strain), while the evolution of the latter fixes the stress from which the dislocation velocity field is found via a mobility law. Earlier solutions of these equations employed a staggered solution scheme for the two sets of equations in which the plastic distortion was updated via time integration of its rate, as found from Orowan's law. In this work, we show that such a direct time integration scheme can suffer from accumulation of numerical errors. We introduce an alternative scheme based on field dislocation mechanics that ensures consistency between the plastic distortion and the dislocation content in the crystal. The new scheme is based on calculating the compatible and incompatible parts of the plastic distortion separately, and the incompatible part is calculated from the current dislocation density field. Stress field and dislocation transport calculations were implemented within a finite element based discretization of the governing equations, with the crystal mechanics part solved by a conventional Galerkin method and the dislocation transport equations by the least squares method. A simple test was first performed to show the accuracy of the two schemes for updating the plastic distortion, which shows that the solution method based on field dislocation mechanics is more accurate. This method then was used to simulate an austenitic steel crystal under uniaxial loading and multiple slip conditions. By considering dislocation interactions caused by junctions, a hardening rate similar to discrete dislocation dynamics simulation results was obtained. The simulations show that dislocations exhibit some self-organized structures as the strain is increased.

On the implementation of dislocation reactions in continuum dislocation dynamics modeling of mesoscale plasticity

The continuum dislocation dynamics framework for mesoscale plasticity is intended to capture the dislocation density evolution and the deformation of crystals when subjected to mechanical loading. It does so by solving a set of transport equations for dislocations concurrently with crystal mechanics equations, with the latter being cast in the form of an eigenstrain problem. Incorporating dislocation reactions in the dislocation transport equations is essential for making such continuum dislocation dynamics predictive. A formulation is proposed to incorporate dislocation reactions in the transport equations of the vector density-based continuum dislocation dynamics. This formulation aims to rigorously enforce dislocation line continuity using the concept of virtual dislocations that close all dislocation loops involved in cross slip, annihilation, and glissile and sessile junction reactions. The addition of virtual dislocations enables us to accurately enforce the divergence free condition upon the numerical solution of the dislocation transport equations for all slip systems individually. A set of tests were performed to illustrate the accuracy of the formulation and the solution of the transport equations within the vector density-based continuum dislocation dynamics. Comparing the results from these tests with an earlier approach in which the divergence free constraint was enforced on the total dislocation density tensor or the sum of two densities when only cross slip is considered shows that the new approach yields highly accurate results. Bulk simulations were performed for a face centered cubic crystal based on the new formulation and the results were compared with discrete dislocation dynamics predictions of the same. The microstructural features obtained from continuum dislocation dynamics were also analyzed with reference to relevant experimental observations.

Modeling of porosity and grain size effects on mechanical behavior of additively manufactured structures

Additive manufacturing (AM) methods such as Aerosol Jet (AJ) printing allow the fabrication of structures via sintering of micro and/or nanoparticles, leading to microstructures that consist of various combinations of pore and grain sizes. It has been reported that AJ printed and sintered silver micropillars show an unusual behavior of high stiffness and high strain-to-failure for structures with high porosity and vice versa (Saleh et al. 2018 [1]). This behavior, however, is accompanied by the stiffer structures having smaller grain sizes and softer structures having larger grain sizes. To explain the physics of this behavior where a trade-off between hardening caused by size effects (grain refinement and gradients) and softening caused by porosity is expected to play a critical role, a multi-scale modeling approach is proposed in this paper. The model formulation consists of a continuum dislocation dynamics (CDD) framework, coupled with continuum plasticity and finite element analysis. The dislocation dynamics formulation is introduced into a user material subroutine and coupled with a finite element commercial solver, in this case, LS-DYNA, to solve the model in three-dimensional scale with the same size as the AM micropillars. The results from the model capture the general trends observed in compression tests of AM micropillars. In particular, it is shown that the grain size and dislocation density have a disproportionately higher influence over the mechanical deformation of metallic structures when compared to the porosity. These results show that the behavior of AM structures in the plastic regime is dominated by grain size effects rather than porosity. Some limitations of the model and possible future refinements are discussed. The paper provides an important analytical framework to model the mechanical behavior of AM structures with internal porosity in the plastic regime.

Modeling of the ECAP Induced Strain Hardening Behavior in FCC Metals

In this work, a multi-scale framework that couples a crystal plasticity (CP) scheme with a continuum dislocation dynamics (CDD) model is proposed to predict the material behavior, microstructure and texture during equal channel angular pressing (ECAP) processes. The strain hardening in the model is considered to result from both the increase in the dislocation density and the grain fragmentation. The grain fragmentation process is modeled by accounting for the grain-grain interaction and incorporating the concept of the geometrically necessary dislocations (GNDs) into the mean free path of the dislocations. GNDs result from grain boundaries restricting the free deformation of a grain, causing an internal plastic deformation gradient that subsequently leads to grain fragmentation. A commercial Al-1100 billet, with rolling texture, is ECAP processed under Route C for different numbers of passes. Mechanical, microstructure, and texture characterization is achieved for the received and ECAPed materials. The proposed model parameters are calibrated using the tensile true-stress true-strain curves of the unprocessed material at two strain rates. The ECAP-processed aluminum microstructure, texture, dislocation densities and the mechanical properties are predicted.