Athanasios Arsenlis

Automated identification and indexing of dislocations in crystal interfaces

We present a computational method for identifying partial and interfacial dislocations in atomistic models of crystals with defects. Our automated algorithm is based on a discrete Burgers circuit integral over the elastic displacement field and is not limited to specific lattices or dislocation types. Dislocations in grain boundaries and other interfaces are identified by mapping atomic bonds from the dislocated interface to an ideal template configuration of the coherent interface to reveal incompatible displacements induced by dislocations and to determine their Burgers vectors. In addition, the algorithm generates a continuous line representation of each dislocation segment in the crystal and also identifies dislocation junctions.

Enabling strain hardening simulations with dislocation dynamics

Numerical algorithms for discrete dislocation dynamics simulations are investigated for the purpose of enabling strain hardening simulations of single crystals on massively parallel computers. The algorithms investigated include the /(N) calculation of forces, the equations of motion, time integration, adaptive mesh refinement, the treatment of dislocation core reactions, and the dynamic distribution of work on parallel computers. A simulation integrating all of these algorithmic elements using the Parallel Dislocation Simulator (ParaDiS) code is performed to understand their behavior in concert, and evaluate the overall numerical performance of dislocation dynamics simulations and their ability to accumulate percents of plastic strain.

Dislocation multi-junctions and strain hardening

At the microscopic scale, the strength of a crystal derives from the motion, multiplication and interaction of distinctive line defects called dislocations. First proposed theoretically in 1934 (refs 1–3) to explain low magnitudes of crystal strength observed experimentally, the existence of dislocations was confirmed two decades later. Much of the research in dislocation physics has since focused on dislocation interactions and their role in strain hardening, a common phenomenon in which continued deformation increases a crystals strength. The existing theory relates strain hardening to pair-wise dislocation reactions in which two intersecting dislocations form junctions that tie the dislocations together. Here we report that interactions among three dislocations result in the formation of unusual elements of dislocation network topology, termed ‘multi-junctions’. We first predict the existence of multi-junctions using dislocation dynamics and atomistic simulations and then confirm their existence by transmission electron microscopy experiments in single-crystal molybdenum. In large-scale dislocation dynamics simulations, multi-junctions present very strong, nearly indestructible, obstacles to dislocation motion and furnish new sources for dislocation multiplication, thereby playing an essential role in the evolution of dislocation microstructure and strength of deforming crystals. Simulation analyses conclude that multi-junctions are responsible for the strong orientation dependence of strain hardening in body-centred cubic crystals.

A multiscale strength model for extreme loading conditions

We present a multiscale strength model in which strength depends on pressure, strain rate, temperature, and evolving dislocation density. Model construction employs an information passing paradigm to span from the atomistic level to the continuum level. Simulation methods in the overall hierarchy include density functional theory, molecular statics, molecular dynamics, dislocation dynamics, and continuum based approaches. Given the nature of the subcontinuum simulations upon which the strength model is based, the model is particularly appropriate to strain rates in excess of 104 s−1. Strength model parameters are obtained entirely from the hierarchy of simulation methods to obtain a full strength model in a range of loading conditions that so far has been inaccessible to direct measurement of material strength. Model predictions compare favorably with relevant high energy density physics (HEDP) experiments that have bearing on material strength. The model is used to provide insight into HEDP experimental ...

A dislocation dynamics study of the strength of stacking fault tetrahedra. Part I: interactions with screw dislocations

We present a comprehensive dislocation dynamics (DD) study of the strength of stacking fault tetrahedra (SFT) to screw dislocation glide in fcc Cu. Our methodology explicitly accounts for partial dislocation reactions in fcc crystals, which allows us to provide more detailed insights into the dislocation–SFT processes than previous DD studies. The resistance due to stacking fault surfaces to dislocation cutting has been computed using atomistic simulations and added in the form of a point stress to our DD methodology. We obtain a value of 1658.9 MPa, which translates into an extra force resolved on the glide plane that dislocations must overcome before they can penetrate SFTs. In fact, we see they do not, leading to two well differentiated regimes: (i) partial dislocation reactions, resulting in partial SFT damage, and (ii) impenetrable SFT resulting in the creation of Orowan loops. We obtain SFT strength maps as a function of dislocation glide plane-SFT intersection height, interaction orientation, and dislocation line length. In general SFTs are weaker obstacles the smaller the encountered triangular area is, which has allowed us to derive simple scaling laws with the slipped area as the only variable. These laws suffice to explain all strength curves and are used to derive a simple model of dislocation–SFT strength. The stresses required to break through obstacles in the 2.5–4.8-nm size range have been computed to be 100–300 MPa, in good agreement with some experimental estimations and molecular dynamics calculations.

A multiply parallel implementation of finite element-based discrete dislocation dynamics for arbitrary geometries

Discrete dislocation dynamics (DD) approaches have proven useful in modeling the dynamics of large ensembles of dislocations. Continuing interest in finite body effects via image stresses has extended DD numerical approaches to improve the handling of surfaces. However, a physically accurate, yet computationally scalable, implementation has been elusive. This paper presents a new framework and implementation of a finite element-based discrete DD code that (1) treats arbitrarily shaped non-convex surfaces through image tractions, (2) allows for systematic refinement of the finite element mesh both in the bulk and on the surface and (3) provides a platform to scale to relatively larger and lengthier simulations. The approach is based on the capabilities of the Parallel Dislocation Simulator coupled through a distributed shared memory implementation for the calculation of large numbers of dislocation segments interacting with an independently large number of surface finite elements. Surface tracking approaches enable topological features at surfaces to be modeled. We verify the computed results via comparisons with analytical solutions for an infinite screw dislocation and prismatic loop near a surface and examine surface effects on a Frank–Read source. Convergence of the image force error with h- and p-refinement is shown to indicate the computational robustness. Additionally, through larger numerical experiments, we demonstrate the new capabilities in a three-dimensional elastic body of finite extent.

Simulations on the growth of dislocation density during Stage 0 deformation in BCC metals

This study focuses on modelling the behaviour of single crystal tantalum in Stage 0 characterized by the large activity of edge dislocations and relative inactivity of screw dislocations. The multiplication of dislocation density is investigated using dislocation dynamics (DD) simulations and a dislocation density based continuum model of single crystal plasticity. The DD simulations are used to guide the constitutive development of the continuum model and to determine its material specific parameters. While not all of the material constants needed by the continuum model can be determined, due to the limited strain histories considered in the simulations, interpreting the DD simulations through a dislocation mechanics based continuum plasticity model allows for the efficient extraction of scaling laws controlling the growth of dislocation density.

Calculation of the Slip System Activity in Deformed Zinc Single Crystals Using Digital 3-D Image Correlation Data

A 3-D image correlation system, which measures the full-field displacements in three dimensions, has been used to experimentally determine the full deformation gradient matrix for two zinc single crystals. Based on the image correlation data, slip system activity for the two crystals has been calculated. The results of the calculation show that, for one crystal, only the primary slip system is active, which is consistent with traditional theory. The other crystal, however, shows appreciable deformation on slip systems other than the primary. An analysis was conducted verifying the experimental observation that the net result from slip on the secondary slip systems is approximately one third the magnitude and directly orthogonal to the primary system.

Computing forces on interface elements exerted by dislocations in an elastically anisotropic crystalline material

Driven by the growing interest in numerical simulations of dislocation–interface interactions in general crystalline materials with elastic anisotropy, we develop algorithms for the integration of interface tractions needed to couple dislocation dynamics with a finite element or boundary element solver. The dislocation stress fields in elastically anisotropic media are made analytically accessible through the spherical harmonics expansion of the derivative of Greens function, and analytical expressions for the forces on interface elements are derived by analytically integrating the spherical harmonics series recursively. Compared with numerical integration by Gaussian quadrature, the newly developed analytical algorithm for interface traction integration is highly beneficial in terms of both computation precision and speed.

The effect of nearly steady shock waves in ramp compression experiments

The iterative Lagrangian analysis (ILA) applied to free-surface velocity measurements of ramp-compressed samples is an established technique to determine the stress-density response of materials up to 50 Mbar pressures. In this work, we examine the accuracy of the ILA of ramp compression profiles with multiple shock waves present through the analysis of simulated compression profiles. The results presented indicate that ramp-compression data with weak shock waves can be analyzed using the ILA to quantitatively measure the absolute stress and density along the compression path.