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At least 307 records · Page 17

Simulation of dislocation evolution in microparticle impacts over a wide range of impact velocities

We report the dynamic loading environment created by high velocity microparticle impacts is very difficult to model. The extremely high strain rates, large deformations, and high temperatures affect the flow stress of the material in ways that standard flow stress models cannot capture. Plastic deformation and strain hardening in metals is controlled by the motion of dislocations. Dislocations can be nucleated, stored as forest dislocations, or be annihilated as loading progresses. A comprehensive accounting of dislocation density change is needed to accurately describe rate and temperature dependent dislocation glide and evolution across the wide rage of loading conditions present in microparticle impact problems. Therefore, we implement and apply a newly proposed flow stress model (Hunter and Preston, 2015, 2022) that is then coupled with mobile and immobile dislocation density evolution equations. This model is implemented in Los Alamos National Laboratory’s hydrodynamics code, FLAG, to model copper-on-copper microparticle impacts. This new strength model allows for accurate simulation of particle rebound and flattening across a wide range of impact velocities.

36 MATERIALS SCIENCE↗

Accelerating discrete dislocation dynamics simulations with graph neural networks

Discrete dislocation dynamics (DDD) is a widely employed computational method to study plasticity at the mesoscale that connects the motion of dislocation lines to the macroscopic response of crystalline materials. However, the computational cost of DDD simulations remains a bottleneck that limits its range of applicability. Here, we introduce a new DDD-GNN framework in which the expensive time-integration of dislocation motion is entirely substituted by a graph neural network (GNN) model trained on DDD trajectories. As a first application, we demonstrate the feasibility and potential of our method on a simple yet relevant model of a dislocation line gliding through an array of obstacles. We show that the DDD-GNN model is stable and reproduces very well unseen ground-truth DDD simulation responses for a range of straining rates and obstacle densities, without the need to explicitly compute nodal forces or dislocation mobilities during time-integration. Our approach opens new promising avenues to accelerate DDD simulations and to incorporate more complex dislocation motion behaviors.

36 MATERIALS SCIENCE↗

A phase field model for dislocations in hexagonal close packed crystals

In this work, an application of a phase field formulation suitable for modeling the motion of individual partial and full dislocations in hexagonal close packed (HCP) crystals is presented. The formulation incorporates periodic potentials for glide on the distinct HCP slip systems, which are informed here by density functional theory (DFT). The model is applied to simulate the dissociation process starting from an unstable perfect dislocation and ending at its final equilibrium structure for different slip planes and in different HCP metals. The structural characteristics that are predicted for these dislocations include the partial Burgers vectors, dissociation distances, core widths of the partials, and any asymmetries in these quantities. Mg is selected as one of the model materials since its dislocations are the most well studied and it is nearly elastically isotropic. For Mg, it is shown that the predictions for dissociation distances agree with those reported previously by atomic-scale calculations, including density functional theory, for dislocations on the basal < a >, prismatic < a >, and pyramidal type II slip systems. Furthermore, phase field model results are also presented for dislocations in Ti and Zr, which we find develop distinctively different equilibrium structures than Mg.

36 MATERIALS SCIENCE↗

Dynamic flow stress of pure polycrystalline aluminum: Pressure-shear plate impact experiments and extension of dislocation-based modeling to large strains

The dynamic thermo-mechanical behavior of pure aluminum has attracted renewed interest lately due to experimental observations of an anomalous increase in Hugoniot Elastic Limit (HEL) at incipient plasticity and elevated temperatures in polycrystalline pure metals. In context of current dislocation-mediated plasticity models for metals, this increase in dynamic strength is indicative of a transition in the rate controlling mechanism for dislocation glide from being thermally assisted to phonon-drag restricted due to increase in phonon viscosity at elevated temperatures. Though these studies have helped to shed light on these important mechanisms operative in FCC metals at incipient plasticity, the extent to which they contribute to flow stress, particularly at larger strains, remains unclear. Here, we address these questions through a combined experimental and modeling effort focused on investigating the evolution of dynamic flow stress in polycrystalline aluminum using experimental data gathered from a series of combined pressure-and-shear plate impact (PSPI) experiments designed to reveal the flow stress of pure aluminum at strain rates ~ 10 5 /s, plastic strains of up to 40% and temperatures ranging from room to 866 K. In all cases, the flow stress of aluminum, as inferred from the measured transverse particle velocity histories at the free surface of an elastic tungsten carbide target plate, reveals saturation with increasing plastic strains at stress levels that decrease with increasing test temperatures. Numerical simulations are performed to correlate the experimentally observed temperature and strain rate dependence of flow stress at small and large plastic strains using the Austin-McDowell dislocation-mediated plasticity model parametrized to normal plate impact experiments conducted in an earlier study by Zaretsky and Kanel (2012). Extensions to the model are made to better represent dynamic behavior of pure aluminum at larger plastic strains as observed in elevated temperature split Hopkinson Pressure bar (SPHB) experiments of Samanta (1971) and Lindholm and Yeakly (1965), and the combined pressure-and-shear plate-impact experiments conducted in the present study. The main theoretical extension to the Austin-McDowell model made in this paper is the introduction of a new rate- and temperature- dependent dynamic recovery function, which can potentially allow for an effective reduction in the rate of accumulation of dislocations at large plastic strains. The numerical predictions of the revised and re-calibrated plasticity model are brought into agreement with the experimental observations, correlating sufficiently well with dynamic yield stress at incipient plasticity and the flow stress levels at larger plastic strains, plastic strain rates in the range 10 3 – 10 6 /s, and elevated temperatures up to near melt. The model, in concert with the experimental measurements, suggests that at incipient plasticity the rate governing mechanism for plastic flow is phonon-drag restricted dislocation glide, whereas, at higher magnitudes of plastic strain, it transitions to stress-assisted thermally activated glide. The transition between these two rate governing mechanisms is controlled by the evolution of dislocations throughout the deformation process.

36 MATERIALS SCIENCE↗

Link statistics of dislocation network during strain hardening

Dislocations are line defects in crystals that multiply and self-organize into a complex network during strain hardening. The length of dislocation links, connecting neighboring nodes within this network, contains crucial information about the evolving dislocation microstructure. By analyzing data from Discrete Dislocation Dynamics (DDD) simulations in face-centered cubic (fcc) Cu, we characterize the statistical distribution of link lengths of dislocation networks during strain hardening on individual slip systems. Here, our analysis reveals that link lengths on active slip systems follow a double-exponential distribution, while those on inactive slip systems conform to a single-exponential distribution. The distinctive long tail observed in the double-exponential distribution is attributed to the stress-induced bowing out of long links on active slip systems, a feature that disappears upon removal of the applied stress. We further demonstrate that both observed link length distributions can be explained by extending a one-dimensional Poisson process to include different growth functions. Specifically, the double-exponential distribution emerges when the growth rate for links exceeding a critical length becomes super-linear, which aligns with the physical phenomenon of long links bowing out under stress. This work advances our understanding of dislocation microstructure evolution during strain hardening and elucidates the underlying physical mechanisms governing its formation.

Crystal plasticity↗

Heterogeneous dislocation loop formation near grain boundaries in a neutron-irradiated commercial FeCrAl alloy

FeCrAl alloys are an attractive materials class for nuclear power applications due to their increased environmental compatibility over more traditional nuclear materials. Preliminary studies into the radiation tolerance of FeCrAl alloys under accelerated neutron testing between 300-400 °C have shown post-irradiation microstructures containing dislocation loops and Cr-rich ' phase. Although these initial works established the post-irradiation microstructures, little to no focus was applied towards the influence of pre-irradiation microstructures on this response. Here, a well annealed commercial FeCrAl alloy, Alkrothal 720, was neutron irradiated to 1.8 dpa at 382 °C and then the role of random high angle grain boundaries on the spatial distribution and size of dislocation loops, dislocation loops, and black dot damage was analyzed using on-zone scanning transmission electron microscopy. Results showed a clear heterogeneous dislocation loop formation with dislocation loops showing an increased number density and size, black dot damage showing a significant number density decrease, and an increased size of dislocation loops in the vicinity directly adjacent to the grain boundary. Lastly, these results suggest the importance of the pre-irradiation microstructure on the radiation tolerance of FeCrAl alloys.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Line profile analysis of dislocation densities of the δ-phase 239 Pu-2.0 at%Ga alloy using neutron diffraction

Time-of-flight neutron diffraction measurements were conducted at ambient conditions to study microstructures of the δ-phase 239 Pu-2at% Ga alloy. Based on the line profile analysis of diffraction data we derived dislocation densities using a correction routine to account for the anisotropic strain broadening. Our results show here that the average dislocation density in the as-received sample, previously treated at cryogenic temperatures, is five times higher than the dislocation density measured after annealing the sample, indicating that the neutron instrumentation used in this work has sufficient resolution to detect the dislocation density changes in different sample processing. These results are also in reasonably good agreement with the dislocation densities previously reported based on TEM observations and x-ray diffraction data, suggesting that the simple correction routines applied in this work have a fairly good fidelity for deriving important microstructural information such as dislocation density for elastically highly anisotropic δ-phase 239 Pu-Ga alloys.

36 MATERIALS SCIENCE↗

Nanosized precipitates and dislocation networks reinforced C-containing CoCrFeNi high-entropy alloy fabricated by selective laser melting

Highlights: • The SML C-containing CoCrFeNi HEA presents cellular and columnar subgrain structures. • The subgrain boundaries are made of dislocation networks with elements segregations. • The nanosized carbides distribute at grain boundary and subgrain boundaries. • The unique structure of the SLM HEA results in an outstanding yield strength. - Abstract: In this paper, we report a selective laser melted C-containing CoCrFeNi high-entropy alloy (HEA) with unique cellular and columnar subgrain structures. The subgrain boundaries are made of dislocation networks decorated by the segregation of Cr element and nanosized M{sub 23}C{sub 6}-type carbides. Structural characterization of dislocations and dislocation reactions in dislocation networks was conducted using high-resolution transmission electron microscopy. The high strength of the C-containing HEA is attributed to dislocation networks strengthening and nanosized carbides strengthening. These findings can provide a guidance for developing HEAs with superior mechanical properties, particularly high strength.

36 MATERIALS SCIENCE↗

Dislocation arrangements within slip bands during fatigue cracking

Highlights: • Dislocation cells form near early slip bands fatigue cracks in wavy-slip materials. • Lattice rotates severely and grain boundaries form between neighboring cells. • The walls of dislocation cells are preferential sites for fatigue cracking. - Abstract: Microstructures and dislocations associated with the slip band (SB) fatigue cracks were investigated in Cu single crystal and bicrystal. It is found that there are high strain localizations with abundant dislocation cells around the cracked SBs. Due to the high local strain and slip irreversibility, the lattice rotates severely leading to large misorientation and hence low- or high- angle grain boundaries could form between the neighboring cells. Moreover, the dislocation walls can serve as preferential sites for nucleation and propagation of fatigue cracks with high density of dislocations, vacancies and high strain incompatibility.

36 MATERIALS SCIENCE↗

Accounting for the effect of dislocation climb-mediated flow on the anisotropy and texture evolution of Mg alloy, AZ31B

The current study explores the role that dislocation climb has in mediating plasticity a Mg alloy at moderately elevated temperatures. Interrupted tensile tests were performed on samples of Mg alloy, AZ31B, sheet in the O temper condition over a range of strain rates (10 -5 to 10 -1 s -1 ) and temperatures (20–350°C) along the rolling and transverse directions. Experimental measurements of the resulting strain anisotropy and texture evolution were used as constraints during a parametric study employing a new crystal plasticity model (VPSC-CLIMB), which explicitly accounts for the kinematics of dislocation climb. The results reveal that the climb of basal (a) dislocations is not only important for dislocation recovery, but also demonstrate that climb accommodates a significant fraction of the strain in conditions where a power-law creep-type constitutive response prevails. This work does not discredit the notion that non-basal slip of (a) and (c+a) dislocations is important over a wide range of temperatures and strain rates. However, it demonstrates that the activation of dislocation climb as the mechanistic change within the power law regime provides an explanation for a wide range of observations, including the simultaneous reduction in strain anisotropy, slowed texture evolution, and rapid increase in strain rate sensitivity. Finally, it is hypothesized that these conclusions may even apply to cases in which grain boundary sliding and/or dynamic recrystallization are observed.

36 MATERIALS SCIENCE↗

Short communication: Assessment of the dislocation density using X-ray topography in Al single crystals annealed for long times near the melting temperature

Earlier work by the authors determined the dislocation density as a function of time in aluminum single crystals annealed near the melting temperature using etch-pits. It was found that the dislocation density is stable and unchanged even with annealing times up to one year for statically annealed Al single crystals with an initially low dislocation density. As several investigators have suggested that etch-pits are not reliable compared to transmission electron microscopy in assessing the dislocation density, the current study utilized x-ray topography at a synchrotron for dislocation density measurements. This work, then, is a short paper complementing the authors earlier work by using a new, reliable, but rarely utilized non-destructive technique to measure the dislocation density. The results confirm the trend of the earlier study using etch-pits by the authors.

36 MATERIALS SCIENCE↗

The microstructure of dislocation clusters in industrial directionally solidified multicrystalline silicon

The microstructure of commonly occurring dislocation patterns in industrial directionally solidified multicrystalline silicon has been systematically studied by light microscopy, electron backscatter diffraction, and transmission electron microscopy. The work has been focused on dislocation clusters on wafers near the top of cast blocks. In near {l_brace}111{r_brace} grain surface, dislocation arrays parallel to {l_brace}110{r_brace} plane traces are lying in parallel rows of {l_brace}111{r_brace} planes inclined to the surface, in mainly <112>30 deg. orientation. The dislocation configuration suggests that the microstructure may result from a recovery process. The dislocations formed during crystal growth and cooling have undergone transformations at high temperature in order to achieve low energy configurations for minimization of dislocation and crystal energy.

36 MATERIALS SCIENCE↗

Movement of basal plane dislocations in GaN during electron beam irradiation

The movement of basal plane segments of dislocations in low-dislocation-density GaN films grown by epitaxial lateral overgrowth as a result of irradiation with the probing beam of a scanning electron microscope was detected by means of electron beam induced current. Only a small fraction of the basal plane dislocations was susceptible to such changes and the movement was limited to relatively short distances. The effect is explained by the radiation enhanced dislocation glide for dislocations pinned by two different types of pinning sites: a low-activation-energy site and a high-activation-energy site. Only dislocation segments pinned by the former sites can be moved by irradiation and only until they meet the latter pinning sites.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Microtwins and their effect on accumulation of excess dislocation density in grains with different types of crystal lattice bending in deformed austenitic steel

The investigation of excess dislocation density accumulation in the deformed polycrystalline austenitic steel was carried out using transmission electron microscopy (TEM). The distributions of the excess dislocation density in the grains of the deformed austenitic steel with different bending types were obtained and plotted. It was established that in the austenitic polycrystalline steel at the deformation degrees ε = 14 and 25 % the distributions of the excess dislocation density are multimodal. In both cases the grain with compound bending is more stressed. The values of the average excess dislocation density in the grains with the compound and simple bending are less at ε = 25 % than that at ε = 14 %. This is explained by a significant relaxation of the internal stresses in steel with the increase of the deformation degree from 14 % to 25 %. The increase of the number of twinning systems and the material volume fraction covered by twinning leads to the internal stress relaxation and consequently to the increase of the excess dislocation density. The presence of microtwins in the deformed material has an influence on the distribution of the excess dislocation density. In the deformed polycrystalline austenitic steel the number of grains with compound bending is increased with the increase of the plastic deformation degree.

36 MATERIALS SCIENCE↗

High dislocation density of tin induced by electric current

A dislocation density of as high as 10{sup 17} /m{sup 2} in a tin strip, as revealed by high resolution transmission electron microscope, was induced by current stressing at 6.5 x 10{sup 3} A/ cm{sup 2}. The dislocations exist in terms of dislocation line, dislocation loop, and dislocation aggregates. Electron Backscattered Diffraction images reflect that the high dislocation density induced the formation of low deflection angle subgrains, high deflection angle Widmanstätten grains, and recrystallization. The recrystallization gave rise to grain refining.

36 MATERIALS SCIENCE↗

Influence of loading control on strain bursts and dislocation avalanches at the nanometer and micrometer scale

Through three-dimensional discrete dislocation dynamics simulations, we show that by tuning the mode of external loading, the collective dynamics of dislocations undergo a transition from driven avalanches under stress control to quasiperiodic oscillations under strain control. We directly correlate measured intermittent plastic events with internal dislocation activities and collective dynamics. Under different loading modes, the roles of the weakest dislocation source and the defect population trend are significantly different. This finding raises new possibilities of controlling correlated dislocation activities and obtaining a low defect density in nanostructured devices by tuning external constraints. In addition, the effect of machine stiffness comes to light. The statistical analysis of the burst magnitude is revisited and carefully discussed. Self-organized criticality and scale-free statistics of strain bursts are obeyed under stress control. However, this behavior is shown to break down under strain control. Rapid stress drops under pure strain control force truncation of dislocation avalanches, leading to a dynamical transition to quasiperiodic oscillations.

3-dimensional systems↗

Discovery of multimechanisms of screw dislocation interaction in bcc iron from open-ended saddle point searches

Dislocation motion and interactions determine mechanical properties in body-centered cubic (bcc) metallic materials. However, studying mechanisms for the screw dislocation interaction is fundamentally challenging since many underlying processes involve mesotimescales and atomistic resolution, currently inaccessible by either experimental techniques or continuum theoretical methods. Here, in this paper, we develop a computational capability based on self-evolving atomistic kinetic Monte Carlo (SEAKMC) to sample the critical events and saddle point energies related to screw dislocations and their junctions. The method is first validated by calculating the stress dependence of Peierls barriers and formation energies of kink pairs and cross-slip kink pairs on a single screw dislocation in bcc iron. Then the method is applied to a binary junction of a pair of intersecting screw dislocations, the structure of which is crucial for low-temperature plastic deformation. We identify three important mechanisms: coplanar cross-slipping, jog-pinning, and a previously unknown unzipping mechanism during the evolution of the binary junction. The mechanisms are then further validated using classical molecular dynamics simulations. The computational capability developed in this paper provides an effective tool to evaluate screw dislocation related thermally activated events in complex stress conditions. The mechanisms discovered in this paper provide critical insights into temperature dependence of the anomalous slip, a breakdown of the Schmidt law, during the plastic deformation in bcc iron and can be generalized to other bcc metals.

36 MATERIALS SCIENCE↗

Polymorphic structure of $\langle a \rangle$-type screw dislocation cores in $\alpha$-Ti

The dislocation core structure has a significant role in determining the dominant slip plane and the magnitude of the Peierls stress for a dislocation. An important challenge when studying dislocation cores is to determine the stable and metastable core morphologies, and then relate these structures to the dynamics of the dislocations. ere this study introduces a method for identifying core structures that are metastable at zero temperature. Application of this method to $\langle$a$\rangle$-type screw dislocations in α-Ti (as described using an empirical potential) reveals a multitude of (meta)stable nonplanar cores. Molecular dynamics studies show how the competing metastable core structures determine the properties of the dislocations at temperature and under a range of non-Schmid stresses.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗