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Over the past decades, discrete dislocation dynamics simulations have been shown to reliably predict the evolution of dislocation microstructures for micrometer-sized metallic samples. Such simulations provide insight into the governing deformation mechanisms and the interplay between different physical phenomena such as dislocation reactions or cross-slip. This work is focused on a detailed analysis of the influence of the cross-slip on the evolution of dislocation systems. A tailored data mining strategy using the ``\ab*{discrete-to-continuous} framework'' allows to quantify differences and to quantitatively compare dislocation structures. We analyze the quantitative effects of the cross-slip on the microstructure in the course of a tensile test and a subsequent relaxation to present the role of cross-slip in the microstructure evolution. The precision of the extracted quantitative information using D2C strongly depends on the resolution of the domain averaging. We also analyze how the resolution of the averaging influences the distribution of total dislocation density and curvature fields of the specimen. Our analyzes are important approaches for interpreting the resulting structures calculated by dislocation dynamics simulations.

The lifetime and performance of any engineering component, from nanoscale sensors to macroscopic structures, are strongly influenced by fracture processes. Fracture itself is a highly localized event; originating at the atomic scale by bond breaking between individual atoms close to the crack tip. These processes, however, interact with defects such as dislocations or grain boundaries and influence phenomena on much larger length scales, ultimately giving rise to macroscopic behavior and engineering-scale fracture properties. This complex interplay is the fundamental reason why identifying the atomistic structural and energetic processes occurring at a crack tip remains a longstanding and still unsolved challenge. We develop a new analysis approach for combining quantitative in-situ observations of nanoscale deformation processes at a crack tip with three-dimensional reconstruction of the dislocation structure and advanced computational analysis to address plasticity and fracture initiation in a ductile metal. Our combinatorial approach reveals details of dislocation nucleation, their interaction process, and the local internal stress state, all of which were previously inaccessible to experiments. This enables us to describe fracture processes based on local crack driving forces on a dislocation level with a high fidelity that paves the way towards a better understanding and control of local failure processes in materials.

In this work we study shock-induced plasticity in Mo single crystals, impacted along the <110> crystal orientation. In particular, the shear relaxation behind the shock front is quantitatively inspected. Molecular dynamics (MD) simulations are employed to simulate the deformation during shock, followed by post-processing to identify and quantify the dislocation lines nucleated behind the shock front. The information on the dislocation lines is ensemble averaged inside slabs of the simulation box and over different realizations of the MD simulations, from which continuous dislocation fields are extracted using the Discrete-to-Continuous method. The continuous dislocation fields are correlated with the stress and strain fields obtained from the MD simulations. Based on this analysis, we show that the elastic precursor overshoots the shear stress, after which dislocations on a specific group of slip planes are nucleated, slightly lagging behind the elastic front. Consequently, the resolved shear stress is relaxed, but the principal lateral stress increases. The latter leads to an increase in the resolved shear stress on a plane parallel to the shock wave, resulting in an additional retarded front of dislocation nucleation on planes parallel to the shock front. Finally, the two-stage process of plasticity results in an isotropic stress state in the plane parallel to the shock wave. The MD simulation results are employed to calculate the dislocation densities on specific slip planes and the plastic deformation behind the shock, bridging the gap between the information on the atomic scale and the continuum level.

A new approach for characterizing the dislocation microstructure obtained from atomistic simulations is introduced, which relies on converting properties of discrete lines to continuous data. This data is represented by a number of density and density-like field variables containing detailed information about properties of the dislocation microstructure. Applying this methodology to atomistic simulations of nanoscratching in iron reveals a pronounced "length scale effect": With increasing scratching length the number of dislocations increases but the density of geometrically necessary dislocations remains constant resulting in decreasing shear stress. During scratching dislocations are mostly generated at the scratch front. The nucleation rate versus scratching length has an approximately antisymmetric shape with respect to the scratch front leading to an almost constant curvature.

Dislocations - linear defects within the crystal lattice of, e.g., metals - already have been directly observed and analyzed for nearly a century. While experimental characterization methods can nowadays reconstruct three-dimensional pictures of complex dislocation networks, simulation methods are at the same time more and more able to predict the evolution of such systems in great detail. Concise methods for analyzing and comparing dislocation microstructure, however, are still lagging behind. We introduce a universal microstructure "language" which could be used for direct comparisons and detailed analysis of very different experimental and simulation methods.