Sweep-tracing algorithm: in silico slip crystallography and tension-compression asymmetry in BCC metals

Direct Molecular Dynamics (MD) simulations are being increasingly employed to model dislocation-mediated crystal plasticity with atomic resolution. Thanks to the dislocation extraction algorithm (DXA), dislocation lines can be now accurately detected and positioned in space and their Burgers vector unambiguously identified in silico, while the simulation is being performed. However, DXA extracts static snapshots of dislocation configurations that by themselves present no information on dislocation motion. Referred to as a sweep-tracing algorithm (STA), here we introduce a practical computational method to observe dislocation motion and to accurately quantify its important characteristics such as preferential slip planes (slip crystallography). STA reconnects pairs of successive snapshots extracted by DXA and computes elementary slip facets thus precisely tracing the motion of dislocation segments from one snapshot to the next. As a testbed for our new method, we apply STA to the analysis of dislocation motion in large-scale MD simulations of single crystal plasticity in BCC metals. We observe that, when the crystal is subjected to uniaxial deformation along its [001] axis, dislocation slip predominantly occurs on the {112} maximum resolved shear stress plane under tension, while in compression slip is non-crystallographic (pencil) resulting in asymmetric mechanical response. The marked contrast in the observed slip crystallography is attributed to the twinning/anti-twinning asymmetry of shears in the {112} planes relatively favoring dislocation motion in the twinning sense while hindering dislocations from moving in the anti-twinning directions.

High Temperature Fatigue of Aged Heavy Section Austenitic Stainless Steels

This work investigates two austenitic stainless steels, Sanicro 25 which is a candidate for high temperature heavy section components of future power plants and Esshete 1250 which is used as a reference material. The alloys were subjected to out-of-phase (OP) thermomechanical fatigue (TMF) testing under strain-control in the temperature range of 100 ∘C to 650 ∘C. Both unaged and aged (650 ∘C, 3000 h) TMF specimens were tested to simulate service degradation resulting from long-term usage. The scanning electron microscopy methods electron backscatter diffraction (EBSD) and energy dispersive spectroscopy (EDS) were used to analyse and discuss active failure and deformation mechanisms. The Sanicro 25 results show that the aged specimens suffered increased plastic straining and shorter TMF-life compared to the unaged specimens. The difference in TMF-life of the two test conditions was attributed to an accelerated microstructural evolution that provided decreased the effectiveness for impeding dislocation motion. Ageing did not affect the OP-TMF life of the reference material, Esshete 1250. However, the structural stability and its resistance for cyclic deformation was greatly reduced due to coarsening and cracking of the strengthening niobium carbide precipitates. Sanicro 25 showed the higher structural stability during OP-TMF testing compare with the reference material.

Temperature and Stress Dependence of Screw Dislocation Mobility in Nb-V-Ta Alloys Using Kinetic Monte Carlo Simulations

In this work we present simulations of thermally-activated screw dislocation motion in Nb-Ta-V alloys for two distinct scenarios, one where kink propagation is solely driven by chemical energy changes, i.e., thermodynamic energy differences, and another one where a migration barrier of 1.0 eV is added to such changes. The simulations have been performed using a kinetic Monte Carlo model for screw dislocation kinetics modified for complex lattice-level chemical environments. At low stresses, we find that dislocation motion in the case with no barrier is controlled by long waiting times due to slow nucleation rates and extremely fast kink propagation. Conversely, at high stress, the distribution of sampled time steps for both kink-pair nucleation and kink propagation events are comparable, resulting in continuous motion and faster velocities. In the case of the 1.0-eV kink propagation energy barrier, at low stresses kink motion becomes the rate-limiting step, leading to slow dynamics and large kink lateral pileups, while at high stresses both kink pair nucleation and kink propagation coexist on similar time scales. In the end, dislocation velocities differ by more than four orders of magnitude between both scenarios, emphasizing the need to have accurate calculations of kink energy barriers in the complex chemical environments inherent to these alloys.

Quantitative tests revealing hydrogen enhanced dislocation motion in α-iron

Hydrogen embrittlement jeopardizes the use of high-strength steels as critical load-bearing components in energy, transportation, and infrastructure applications. However, our understanding of hydrogen embrittlement mechanism is still obstructed by the uncertain knowledge of how hydrogen affects dislocation motion, due to the lack of quantitative experimental evidence. Here, by studying the well-controlled, cyclic, bow-out movements of individual screw dislocations, the key to plastic deformation in α-iron, we find that the critical stress for initiating dislocation motion in a 2 Pa electron-beam-excited H2 atmosphere is 27~43% lower than that under vacuum conditions, proving that hydrogen lubricates screw dislocation motion. Moreover, we find that aside from vacuum degassing, dislocation motion facilitates the de-trapping of hydrogen, allowing the dislocation to regain its hydrogen-free behavior. Atomistic simulations reveal that the observed hydrogen-enhanced dislocation motion arises from the hydrogen-reduced kink nucleation barrier. These findings at individual dislocation level can help hydrogen embrittlement modelling in steels.

Analysis of the Reasons for the Tearing of Strips of High-Strength Electrical Steels in Tandem Cold Rolling

High-strength non-oriented electro-technical steels with a low thickness possess excellent isotropy of electromagnetic and mechanical properties which is highly required in the production of high-efficiency electric motors. The manufacturing process of this type of steel includes very important and technologically complex routes such as hot rolling, cold rolling, temper rolling, or final heat treatment. The final thickness is responsible for the decrease in eddy-current losses and is effectively achieved during cold rolling by the tandem rolling mill. Industrial production of thin sheets of high-strength silicon steels in high-speed tandem rolling mills is a rather demanding technological operation due to the increased material brittleness that is mainly caused by the intensive solid solution and deformation strengthening processes, making the dislocation motion more complex. The main objective of this work was to investigate the distribution of local mechanical strains through the thickness of high silicon steel hot bands, generated during the cold rolling. The experimental samples were analysed by means of electron back-scattered diffraction and scanning electron microscopy. From the performed analyses, the correlation between the material workability and the nucleation of cracks causing the observed steel strip failure during the tandem cold rolling was characterized. Specifically, the microstructural, textural, misorientation, and fractographic analyses clearly show that the investigated hot band was characterized by a bimodal distribution of ferrite grains and the formation of intergranular cracks took place only between the grains with recrystallized and deformed structures.

Dislocation Topological Evolution and Energy Analysis in Misfit Hardening of Spherical Precipitate by the Parametric Dislocation Dynamics Simulation

Interaction of a single dislocation line and a misfit spherical precipitate has been simulated by the Parametric Dislocation Dynamics (PDD) method in this research. The internal stress inside the precipitate is deduced from Eshelby’s inclusion theory, the stress of the dislocation line and outside the precipitate is calculated by Green’s function. The influence of different relative heights of the primary slip plane on dislocation evolution is investigated, while the cross-slip mechanism and annihilation reaction are considered. The simulation results show three kinds of dislocation topological evolution: loop-forming (Orowan loop or prismatic loop), helix-forming, and gradual unpinning. The dislocation nodal force and the velocity vectors are visualized to study dislocation motion tendency. According to the stress–strain curve and the energy curves associated with the dislocation motion, the pinning stress level is strongly influenced by the topological change of dislocation as well as the relative heights of the primary slip plane.

Crystalline Imperfections—Problems and Solutions

This chapter provides readers with worked solutions to more than 25 problems related to compositional impurities and structural defects. The problems deal with important issues and challenges such as the design of low-density steels, the causes and effects of distortion in different crystal structures, the ability to predict the movement of dislocations, the influence of impurities on defects, the relationship between gain size and material properties, the identification of specific types of defects, the selection of compatible metals for vacuum environments, and the effect of twinning planes on stacking sequences. The chapter also includes problems on how the formation of precipitates can produce slip planes and how grain boundaries can act as obstacles to dislocation motion.