Microstructural Comparison of the Kinematics of Discrete and Continuum Dislocations Models

The Continuum Dislocation Dynamics (CDD) theory and the Discrete Dislocation Dynamics (DDD) method are compared based on concise mathematical formulations of the coarse graining of discrete data. A numerical tool for converting from a discrete to a continuum representation of a given dislocation configuration is developed, which allows to directly compare both simulation approaches based on continuum quantities (e.g. scalar density, geometrically necessary densities, mean curvature). Investigating the evolution of selected dislocation configurations within analytically given velocity fields for both DDD and CDD reveals that CDD contains a surprising number of important microstructural details

The solid angle and the Burgers formula in the theory of gradient elasticity: line integral representation

A representation of the solid angle and the Burgers formula as line integral is derived in the framework of the theory of gradient elasticity of Helmholtz type. The gradient version of the Eshelby-deWit representation of the Burgers formula of a closed dislocation loop is given. Such a form is suitable for the numerical implementation in 3D dislocation dynamics (DD).Comment: 11 pages, to appear in: Physics Letters

Diffuse-interface polycrystal plasticity: Expressing grain boundaries as geometrically necessary dislocations

The standard way of modeling plasticity in polycrystals is by using the crystal plasticity model for single crystals in each grain, and imposing suitable traction and slip boundary conditions across grain boundaries. In this fashion, the system is modeled as a collection of boundary-value problems with matching boundary conditions. In this paper, we develop a diffuse-interface crystal plasticity model for polycrystalline materials that results in a single boundary-value problem with a single crystal as the reference configuration. Using a multiplicative decomposition of the deformation gradient into lattice and plastic parts, i.e. F(X,t) = F^L(X,t) F^P(X,t), an initial stress-free polycrystal is constructed by imposing F^L to be a piecewise constant rotation field R^0(X), and F^P = R^0(X)^T, thereby having F(X,0) = I, and zero elastic strain. This model serves as a precursor to higher order crystal plasticity models with grain boundary energy and evolution.Comment: 18 pages, 7 figure

The Green tensor of Mindlin's anisotropic first strain gradient elasticity

We derive the Green tensor of Mindlin's anisotropic first strain gradient elasticity. The Green tensor is valid for arbitrary anisotropic materials, with up to 21 elastic constants and 171 gradient elastic constants in the general case of triclinic media. In contrast to its classical counterpart, the Green tensor is non-singular at the origin, and it converges to the classical tensor a few characteristic lengths away from the origin. Therefore, the Green tensor of Mindlin's first strain gradient elasticity can be regarded as a physical regularization of the classical anisotropic Green tensor. The isotropic Green tensor and other special cases are recovered as particular instances of the general anisotropic result. The Green tensor is implemented numerically and applied to the Kelvin problem with elastic constants determined from interatomic potentials. Results are compared to molecular statics calculations carried out with the same potentials

The Λ\Lambda-invariant and topological pathways to influence sub-micron strength and crystal plasticity

In small volumes, sample dimensions are known to strongly influence mechanical behavior, especially strength and crystal plasticity. This correlation fades away at the so-called mesoscale, loosely defined at several micrometers in both experiments and simulations. However, this picture depends on the entanglement of the initial defect configuration. In this paper, we study the effect of sample dimensions with a full control on dislocation topology, through the use of a novel observable for dislocation ensembles, the $\Lambda$-invariant, that depends only on mutual dislocation linking: It is built on the natural vortex character of dislocations and it has a continuum/discrete correspondence that may assist multiscale modeling descriptions. We investigate arbitrarily complex initial dislocation microstructures in sub-micron-sized pillars, using three-dimensional discrete dislocation dynamics simulations for finite volumes. We demonstrate how to engineer nanoscale dislocation ensembles that appear virtually independent from sample dimensions, either by biased-random dislocation loop deposition or by sequential mechanical loads of compression and torsion.Comment: 4 figures, 3 Appendice

Plasticity without phenomenology: a first step

A novel, concurrent multiscale approach to meso/macroscale plasticity is demonstrated. It utilizes a carefully designed coupling of a partial differential equation (pde) based theory of dislocation mediated crystal plasticity with time-averaged inputs from microscopic Dislocation Dynamics (DD), adapting a state-of-the-art mathematical coarse-graining scheme. The stress-strain response of mesoscopic samples at realistic, slow, loading rates up to appreciable values of strain is obtained, with significant speed-up in compute time compared to conventional DD. Effects of crystal orientation, loading rate, and the ratio of the initial mobile to sessile dislocation density on the macroscopic response, for both load and displacement controlled simulations are demonstrated. These results are obtained without using any phenomenological constitutive assumption, except for thermal activation which is not a part of microscopic DD. The results also demonstrate the effect of the internal stresses on the collective behavior of dislocations, manifesting, in a set of examples, as a Stage I to Stage II hardening transition

Atomistically enabled nonsingular anisotropic elastic representation of near-core dislocation stress fields in α\alpha-iron

The stress fields of dislocations predicted by classical elasticity are known to be unrealistically large approaching the dislocation core, due to the singular nature of the theory. While in many cases this is remedied with the approximation of an effective core radius, inside which ad hoc regularizations are implemented, such approximations lead to a compromise in the accuracy of the calculations. In this work, an anisotropic non-singular elastic representation of dislocation fields is developed to accurately represent the near-core stresses of dislocations in $\alpha$-iron. The regularized stress field is enabled through the use of a non-singular Green's tensor function of Helmholtz-type gradient anisotropic elasticity, which requires only a single characteristic length parameter in addition to the material's elastic constants. Using a novel magnetic bond-order potential to model atomic interactions in iron, molecular statics calculations are performed, and an optimization procedure is developed to extract the required length parameter. Results show the method can accurately replicate the magnitude and decay of the near-core dislocation stresses even for atoms belonging to the core itself. Comparisons with the singular isotropic and anisotropic theories show the non-singular anisotropic theory leads to a substantially more accurate representation of the stresses of both screw and edge dislocations near the core, in some cases showing improvements in accuracy of up to an order of magnitude. The spatial extent of the region in which the singular and non-singular stress differ substantially is also discussed. The general procedure we describe may in principle be applied to accurately model the near-core dislocation stresses of any arbitrarily shaped dislocation in anisotropic cubic media.Comment: Appearing in Phys. Rev.

A discrete dislocation dynamics study of precipitate bypass mechanisms in nickel-based superalloys

Order strengthening in nickel-based superalloys is associated with the extra stress required for dislocations to bypass the $\gamma'$ precipitates distributed in the $\gamma$ matrix. A rich variety of bypass mechanism has been identified, with various shearing and Orowan looping processes giving way to climb bypass as the operating conditions change from the low/intermediate temperatures and high stress regime, to the high temperature and low stress regime. When anti phase boundary (APB) shearing and Orowan looping mechanisms operate, the bypass mechanism changes from shearing to looping with increased particle size and within a broad coexistence size window. Another possibility, supported by indirect experimental evidence, is that a third "hybrid" transition mechanism may operate. In this paper we use discrete dislocation dynamics (DDD) simulations to study dislocation bypass mechanisms in Ni-based superalloys. We develop a new method to compute generalized stacking fault forces in DDD simulations. We use this method to study the mechanisms of bypass of a square lattice of spherical $\gamma'$ precipitates by $a/2\langle110\rangle\{111\}$ edge dislocations, as a function of the precipitates volume fraction and size. We show that the hybrid mechanism is possible and it operates as a transition mechanism between the shearing and looping regimes over a large range of precipitates volume fraction and radii. We also consider the effects of a $\gamma/\gamma'$ lattice misfit on the bypass mechanisms, which we approximate by an additional precipitate stress computed according to Eshelby's inclusion theory. We show that in the shearing and hybrid looping-shearing regimes, a lattice misfit generally results in an increased bypass stress. For sufficiently high lattice misfit, the bypass stress is controlled by the pinning of the trailing dislocation on the exit side of the precipitates.Comment: Submitted to International Journal of Plasticit