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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

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↗
DOE OSTI2018

Resistive memory for radiation resistant non-volatile memory (NSTRF Final Report)

As space programs increase in number and scope, there is an increasing need for radiation-hardened electronic devices and circuits. In particular, missions to high-radiation environments, such as Europa, would greatly benefit from improved radiation hardness in electronic devices. In pursuit of this goal, resistive memory (RRAM) devices were fabricated at SUNY Polytechnic Institute and evaluated for radiation hardness. Our objectives were to produce RRAM devices resistant to high levels of radiation damage and to demonstrate that these devices would improve mission lifetime in high-radiation environments. Furthermore, the underlying mechanisms of radiation were investigated to provide recommendations for radiation-hardening RRAM devices, which could be applied to any candidate RRAM devices being considered for space applications. Devices were fabricated using several fabrication approaches, including patterning by shadow mask, photolithography-based etching, and photolithography-based liftoff. In each of these cases, total ionizing dose (TID) effects and displacement damage dose (DDD) effects were measured. TID effects from exposure to a 60Co gamma source were not observed to cause changes in device resistance or switching parameters in any experiments, with each device tested to at least 20 Mrad(Si). DDD was measured as radiation-generated oxygen vacancies per cm 3 since oxygen vacancies are generally considered to be the active species involved in switching these devices. The lowest DDD level that caused a device to change resistance state was 10 21 vacancies per cm 3 , and most devices failed at 1022 vacancies per cm 3 . This is an extremely high DDD level, even for RRAM devices, which have been reported to fail in the range of 10 17 -10 20 vacancies per cm 3 . For comparison, an example flash memory device failed at 10 15 vacancies per cm 3 . Vendor-fabricated devices with a similar composition to our own were also tested against TID and DDD. The vendor-fabricated devices did not exhibit changes due to TID, up to the tested level of 30 Mrad(Si). Meanwhile, vendor devices exhibited resistance state changes at 10 21 vacancies per cm 3 , similar to our own devices. These results indicate that Ta0x-based RRAM devices may be particularly resilient to both TID and DDD effects. The very high tolerance to radiation effects is most likely due to the high intrinsic concentration of oxygen vacancies within our devices. Based on X-ray photoelectron spectroscopy (XPS) measurements, there are approximately 10 22 oxygen vacancies per cm 3 in our devices as deposited. Most devices failed when the radiation-induced vacancies reached this level, indicating suggesting that a high intrinsic vacancy concentration protects against lower levels of displacement damage. High vacancy concentration likely also protects against TID by facilitating leakage of trapped charge out of the oxide. The use of a thin switching oxide (25 nm Ta0 x , for our devices) is also expected to improve radiation hardness, as there is less room for charge trapping. Therefore, those wishing to produce very radiation-tolerant RRAM devices can probably achieve this by using a thin oxide that contains a high intrinsic concentration of oxygen vacancies. Our devices appear to be very tolerant of radiation effects, and would greatly increase the expected lifetime of a mission to Europa or another high-radiation target compared to flash memory devices. The similar radiation performance of vendor-fabricated devices is promising for adoption of RRAM devices as radiation-hardened memory devices for use in space. With continued commercial development of these devices, RRAM devices are strong candidates for next-generation memories that are inherently rad-hard.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Direct comparison between experiments and dislocation dynamics simulations of high rate deformation of single crystal copper

A long standing challenge in computational materials science is to establish a quantitative connection between the macroscopic properties of plastic deformation with the microscopic mechanisms of dislocations in crystalline materials. Although the discrete dislocation dynamics (DDD) simulation method has been developed for several decades with the goal of addressing this challenge, a one-to-one comparison between the DDD predictions on single crystal stress–strain curves and experimental measurements under identical conditions has not been possible to date. Such a comparison is an essential step towards establishing a dislocation-physics based theory of plasticity and a multiscale framework of the plastic behaviors of crystalline materials. Here we provide direct comparisons between the stress–strain curves of Cu single crystals under high strain rate loading in the [0 0 1] and [0 1 1] directions obtained from miniaturized desktop Kolsky bar experiments and those from DDD simulations under identical loading conditions. With an appropriate set of parameters, DDD simulations can produce stress–strain curves that are in reasonable agreement with the experimental results. However, the dislocation mobility values needed to achieve this agreement are an order of magnitude lower than expected based on previous measurements and atomistic simulations. We hypothesize that this discrepancy could be caused by drag forces from jogs and point defects produced during the plastic deformation. Cross-slip of screw dislocations is also found to be necessary to capture the experimental stress–strain behavior, especially for the [0 1 1] loading direction. Finally, this work provides an example of how direct comparisons between DDD simulations and experimental measurements can provide new insight into the fundamental mechanisms of plastic deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A predictive discrete-continuum multiscale model of plasticity with quantified uncertainty

Multiscale models of materials, consisting of upscaling discrete simulations to continuum models, are unique in their capability to simulate complex materials behavior. The fundamental limitation in multiscale models is the presence of uncertainty in the computational predictions delivered by them. In this work, a sequential multiscale model has been developed, incorporating discrete dislocation dynamics (DDD) simulations and a strain gradient plasticity (SGP) model to predict the size effect in plastic deformations of metallic micro-pillars. The DDD simulations include uniaxial compression of micro-pillars with different sizes and over a wide range of initial dislocation densities and spatial distributions of dislocations. An SGP model is employed at the continuum level that accounts for the size-dependency of flow stress and hardening rate. Sequences of uncertainty analyses have been performed to assess the predictive capability of the multiscale model. The variance-based global sensitivity analysis determines the effect of parameter uncertainty on the SGP model prediction. The multiscale model is then constructed by calibrating the continuum model using the data furnished by the DDD simulations. A Bayesian calibration method is implemented to quantify the uncertainty due to microstructural randomness in discrete dislocation simulations (density and spatial distribution of dislocations) on the macroscopic continuum model prediction (size effect in plastic deformation). Here, the outcomes of this study indicate that the discrete-continuum multiscale model can accurately simulate the plastic deformation of micro-pillars, despite the significant uncertainty in the DDD results. Additionally, depending on the macroscopic features represented by the DDD simulations, the SGP model can reliably predict the size effect in plasticity responses of the micropillars with below 10% of error.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Geometrically projected discrete dislocation dynamics

Three-dimensional discrete dislocation dynamics methods (3D-DDD) have been developed to explicitly track the motion of individual dislocations under applied stress. At present, these methods are limited to plastic strains of about one percent or less due to high computational cost associated with the interactions between large numbers of dislocations. This limitation motivates the construction of minimalistic approaches to efficiently simulate the motion of dislocations for higher strains and longer time scales. In the present study, we propose geometrically projected discrete dislocation dynamics (GP-DDD), a method in which dislocation loops are modeled as geometrical objects that maintain their shape with a constant number of degrees of freedom as they expand. We present an example where rectangles composed of two screw and two edge dislocation segments are used for modeling gliding dislocation loops. We use this model to simulate single slip loading of copper and compare the results with detailed 3D-DDD simulations. We discuss the regimes in which GP-DDD is able to adequately capture the variation of the flow stress with strain rate in the single slip loading condition. In conclusion, a simulation using GP-DDD requires ~40 times fewer degrees of freedom for a copper single slip loading case, thus reducing computational time and complexity.

36 MATERIALS SCIENCE↗
DOE OSTI2019

GPU-accelerated dislocation dynamics using subcycling time-integration

Discrete dislocation dynamics (DDD) simulations are being increasingly employed to investigate metal plasticity at the mesoscale. However, in spite of its ability to access beyond the length and time limits of atomistic methods, the DDD model is still limited by its high computational cost, with ranges of achievable strains too low and strain rates too high by several orders of magnitude compared with typical experimental conditions. By combining the efficiency of the recently developed subcycling time-integrator with the highly parallel architecture of graphics processing unit (GPU) devices, we developed a DDD model that provides significant acceleration compared to existing implementations. Our GPU-accelerated implementation enables large-scale DDD simulations that can reach relevant levels of strain using a moderate amount of computational resources.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Dislocation density-based plasticity model from massive discrete dislocation dynamics database

In this work, we present a dislocation density-based strain hardening model for single crystal copper through a systematic coarse-graining analysis of more than 200 discrete dislocation dynamics (DDD) simulations of plastic deformation under uniaxial tension. The proposed constitutive model has two components: a generalized Taylor relation connecting resolved shear stresses to dislocation densities on individual slip systems, and a generalized Kocks-Mecking model for dislocation multiplication. The DDD data strongly suggests a logarithmic dependence of flow stress on the plastic shear strain rate on each slip system, and, equivalently, an exponential dependence of the plastic shear strain rate on the resolved shear stress. Hence the proposed generalized Taylor relation subsumes the Orowan relation for plastic flow. The DDD data also calls for a correction to the Kocks-Mecking model of dislocation multiplication to account for the increase of dislocation density on slip systems with negligible plastic shear strain rate. This is accomplished by allowing the multiplication rate on each slip system to include contributions from the plastic strain rates of the two coplanar slip systems. The resulting constitutive model successfully captures the strain hardening rate dependence on the loading orientation as predicted by the DDD simulations, which is also consistent with existing experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Enhanced mobility of dislocation network nodes and its effect on dislocation multiplication and strain hardening

Understanding plastic deformation of crystals in terms of the fundamental physics of dislocations has remained a grand challenge in materials science for decades. To overcome this, the Discrete Dislocation Dynamics (DDD) method has been developed, but its lack of atomistic resolution leaves open the possibility that certain key mechanisms may be overlooked. Here, by comparing large-scale Molecular Dynamics (MD) with DDD simulations performed under identical conditions we uncover significant discrepancies in the predicted strength and microstructure evolution in BCC crystals under high-strain rate conditions. These are traced to unexpected behaviors of dislocation network nodes forming at dislocation intersections, that can move in ways not previously anticipated as revealed by MD. Once these newfound freedoms of nodal motion are incorporated, DDD simulations begin to closely match plastic evolution observed in MD. This additional mechanism of motion whereby non-screw dislocations can change their glide plane profoundly affects fundamental processes of dislocation multiplication, recovery and storage that define strength of metals.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A parallel discrete dislocation dynamics/kinetic Monte Carlo method to study non-conservative plastic processes

Non-conservative processes play a fundamental role in plasticity and are behind important macroscopic phenomena such as creep, dynamic strain aging, loop raft formation, etc. In the most general case, vacancy-induced dislocation climb is the operating unit mechanism. While dislocation/vacancy interactions have been modeled in the literature using a variety of methods, the approaches developed rely on continuum descriptions of both the vacancy population and its fluxes. However, there are numerous situations in physics where point defect populations display heterogeneous concentrations and/or non-smooth kinetics. Here, a kinetic Monte Carlo (kMC) approach for modeling vacancy transport in response to arbitrary stress fields is used. Vacancies are treated as point particles and are coupled to the dislocation substructure representing a deformed material via an advection term defined by the local stress gradients. The stress fields and the dislocation substructure are evolved using a discrete dislocation dynamics (DDD) module. To extend the coupled model to the treatment of large systems, we have implemented it in the massively-parallel DDD code ParaDiS. To avoid numerical incompatibilities associated with merging deterministic (DDD) and stochastic (kMC) integration algorithms, we cast the entire elasto-plastic-diffusive problem within a single stochastic framework, taking advantage of a parallel kMC algorithm to evolve the system as a single event-driven process. The large-scale implementation enables the study of the evolution of a variety of dislocation-defect scenarios governed by non-conservative transport kinetics. After carrying out an exhaustive numerical and computational analysis of our parallel algorithm, we show results that emphasize situations where inhomogeneous vacancy dynamics are of relevance, and compare discrete kinetics to continuum solutions for several cases.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Disclination-dislocation based model for grain boundary stress field evolution due to slip transmission history and influence on subsequent dislocation transmission

This work demonstrates how the structure of a grain boundary (GB) and its evolution due to slip transmission history influences subsequent dislocation transmission. First, a model for the evolution of stress fields within grain boundaries that accounts for the effects of coherent dislocation transmission is introduced. Starting with a disclination-based construct of GBs at minimum energy (equilibrium), the model describes the evolution of the GB stress field to a state characteristic of excess energy (non-equilibrium) due to the incorporation of residual Burgers vector content following sequential slip transmission events. Several essential features of this model are verified via molecular dynamics simulations of lattice dislocation absorption. Second, this model is implemented into a discrete dislocation dynamics (DDD) code and simulations are performed to understand the influence of Non-equilibrium GB stress fields, conditioned by the slip transmission history, on subsequent dislocation transmission. DDD simulations reveal that the critical resolved stress necessary for slip propagation can be reduced by with continued absorption of residual dislocation content. Moreover, DDD simulations prove that a comprehensive consideration of both the binding and driving stresses, and the evolution of the transmission configuration is necessary to quantify the influence of the mechanical state of the GB on slip propagation. In general, this work provides important insights into the role of GB structure evolution, conditioned by prior deformation history, on intergranular plasticity.

42 ENGINEERING↗
DOE OSTI2021

In-Situ SEM High Strain Rate Testing of Large Diameter Micropillars Followed by TEM and EBSD Postmortem Analysis

Background Dislocation dynamic simulations are intended as a tool to understand and predict the mechanical behavior of metallic materials, but its prediction has never been directly verified by experiments due to differences in specimen strain rate and size. Objective In this work, a comprehensive experimental framework is proposed to attempt direct comparison between experiments and discrete dislocation dynamics (DDD) modelling. Methods By integrating high-throughput sample fabrication and a customized testing apparatus, the sample size and strain rate typically employed in DDD simulations are explored experimentally. Constitutive properties such as stress-strain response are measured, and microstructural information is obtained from transmission electron microscopy (TEM) imaging, electron backscatter diffraction (EBSD), and TEM-based orientation mapping. Results Magnesium and copper were selected, as case studies, to demonstrate the newly developed experimental procedure. Measured stress-strain responses for Mg are consistent with those obtained with a miniaturized Hopkison bar experiments. Furthermore, by exploiting the validated workflow, the effect of strain rate on micropillar heterogeneous deformation and associated dislocation plasticity were revealed. Conclusion The work establishes a methodology for the systematic study of not only metals but also other materials and structures at the microscale and high strain rates.

42 ENGINEERING↗
DOE OSTI2017

Organochlorine pesticides and polychlorinated biphenyls in human adipose tissue from northern Tunisia: Current extent of contamination and contributions of socio-demographic characteristics and dietary habits

The aims of the present study were to investigate the current exposure levels of persistent organochlorine compounds (OCs) in adipose tissues intraoperatively collected from 40 patients over 20 years undergoing non-cancer-related surgery residing in Northern region of Tunisia (Bizerte), which constitutes an exemplary case, and examined association between levels of contamination and both socio-demographic characteristics and dietary habits. Concentration of hexachlorobenzene (HCB), hexachlorocyclohexane isomers (α-HCH, β-HCH, γ-HCH and δ-HCH), dichlorodiphenyltrichloroethane isomers (p,p′-DDT and o,p′-DDT) and metabolites (p,p′-DDE, o,p′-DDE, p,p′-DDD and o,p′-DDD) and 12 polychlorinated biphenyls (PCBs) congeners were measured using capillary gas chromatography with electron capture detector. Overall, residue levels of OCs followed the decreasing order of DDTs > PCBs > HCB > HCHs. DDTs levels ranged from 74.49 to 1834.76 ng g{sup −1} lipid and contributing to more than 90% to the sum of organochlorine pesticides (OCPs). p,p′-DDE was the most abundant in all samples and the p,p′-DDT/p,p′-DDE ratio (range between 1.85% and 58.45%) suggesting recent and ongoing exposure to banned commercial DDT products. PCB concentrations varied from 29.27 to 322.58 ng g{sup −1} lipid and PCB-180, PCB-153 and PCB-138 were the dominant congeners accounting for 70% of total PCBs. We did not find significant correlations between OC exposure levels and sex, parity, habitat areas and smoking habits. In females, the adipose tissue concentrations of DDTs, HCB and PCB-118 were positively correlated with age. There was statistically significant relationship between body mass index (BMI) changes and the adipose tissue levels of HCB and HCHs. No association was found between OCPs levels and dietary factors. However, our study suggests that fish consumption may be an important contributor of PCBs adipose tissue content of PCBs in Tunisian people. The presented work is highly significant, being the first study pointing out the chronic exposure to OCs in Bizerte. - Highlights: • First study to report HCB, HCHs, DDTs and PCBs in adipose tissues from Tunisia. • The measurement levels showed a general pattern as DDTs>PCBs> HCB>HCHs. • p,p′-DDE and PCB-180, PCB-153 and PCB-138 were the marker substances of OCPs and PCBs, respectively. • Strong associations between concentrations of OCPs and PCBs suggest Tunisian are exposed via similar routes. • Fish consumption is a major source of dietary exposure to PCBs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

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. Depending on the operating conditions and microstructure, a rich variety of bypass mechanism has been identified, with various shearing and Orowan looping processes gradually 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 classical picture is that, at for a given volume fraction, the bypass mechanism changes from shearing to looping with increased particle size and within a broad coexistence size window. Another possibility, which is supported by indirect experimental evidence, is that a third “hybrid” transition mechanism may operate. Here, 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, based on a concept borrowed from complex analysis and known as the winding number of a closed curve about a point. 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 not only the hybrid mechanism is possible, but also that it operates as the transition mechanism between the shearing and looping regimes over a wide range of precipitates volume fraction and radii. Based on our simulation results, we propose a simple model for the strength of this mechanism. 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 critical bypass configuration in attractive dislocation-precipitates interactions changes dramatically, and the bypass stress is controlled by the pinning of the trailing dislocation on the exit side of the precipitates, similar to what has been reported in the high-temperature creep literature.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A data driven approach for cross-slip modelling in continuum dislocation dynamics

Cross-slip is a thermally activated process by which screw dislocation changes its glide plane to another slip plane sharing the same Burgers vector. The rate at which this process happens is determined by a Boltzmann type expression that is a function of the screw segment length and the stress acting on the dislocation. In continuum dislocation dynamics (CDD), the information regarding the length of the screw dislocation segment and local stress state on dislocations are lost due to the coarse-grained representation of the density. Here, in this work, a data driven approach to characterize the lost information by analyzing the discrete dislocation configurations is proposed to enable cross-slip modeling in the CDD framework in terms of the coarse-grained dislocation density and stress fields. The analysis showed that the screw segment length follows an exponential distribution, and the stress fluctuations, defined as the difference between the stress on the dislocations and the mean field stress in CDD, follows a Lorentzian distribution. A novel approach for cross slip implementation in CDD employing the screw segment length and stress fluctuation statistics was proposed and rigorously tested by comparing the CDD cross-slip rates with discrete dislocation dynamics (DDD) rates. This approach has been applied in conjunction with three cross-slip models used in DDD simulations differing mainly in the functional form of cross slip activation energy. It was found that different cross-slip activation energy formulations yielded different cross-slip rates, yet the effect on mechanical stress-strain response and dislocation density evolution was minimal for the [001] type loading.

42 ENGINEERING↗
DOE OSTI2023

Plasticity in irradiated FeCrAl nanopillars investigated using discrete dislocation dynamics

Here, in this paper, we investigate plasticity in irradiated FeCrAl nanopillars using discrete dislocation dynamics simulations (DDD), with comparisons to transmission electron microscopic (TEM) in situ tensile tests of ion- and neutron-irradiated commercial C35M FeCrAl alloy. The effects of irradiation-induced defects, such as a/2<111> and a<100> type loops and composition fluctuations representative of phase separation in irradiated FeCrAl alloys, are investigated separately as well as superposed together in simulations. We explore the effects of defects on the stress-strain behavior, specifically yield strength and hardening response, of FeCrAl nanopillars. Our simulations confirm the widely accepted fact that irradiated alloys exhibit a stress-strain response with higher yield strength as compared to unirradiated alloys. However, our DDD calculations reveal an atypical superposition of the hardening contributions due to composition inhomogeneity and irradiation loops wherein composition inhomogeneity annihilates the hardening due to irradiation loops at small scales. As a result, we observe that the yield strength in irradiated alloys, after taking into consideration the effects of both composition inhomogeneity and irradiation loops, is smaller than the yield strength of the alloys with only irradiation loops and is approximately same for the alloy with composition inhomogeneity alone. This is referred to as “destructive interference” between the hardening contributions due to composition fluctuations and irradiation loops in the paper. We also identify this destructive interference in the superposition in our parallel TEM in situ tensile tests on unirradiated, ion-irradiated, and neutron-irradiated C35M FeCrAl alloy. This destructive interference in the hardening contributions contrasts with the dispersed barrier hardening (DBH) models widely utilized by the experimental community to model the hardening contributions due to different irradiation induced defects. The effects of the loading orientations on the yield strength and hardening are investigated and the mechanisms for the hardening in irradiated FeCrAl alloys are also reported.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Plasticity of irradiated materials at the nano and micro-scales

Here, we review here our recent work on plastic deformation in irradiated materials at the nano- and micro-scales, as revealed by Discrete Dislocation Dynamics (DDD) simulations. Two methods of including irradiation effects in the DDD framework are presented. The first directly captures the atomistic interaction mechanisms, while the second can effectively study high-dose irradiation. Computer simulations lead to new understanding of the dynamics of collective dislocation-irradiation defect interactions, as well as the quantitative analysis of the temporal and spatial characteristics associated with plastic instabilities. Based on these insights, theoretical models are developed to predict the critical conditions for dislocation channel formation. A simple probability model is proposed and demonstrated to predict the width of dislocation channels in bulk irradiated materials with good agreement with experimental data. The fundamental understanding of the origins of plastic flow localization in irradiated materials sheds light on the design of future generations of radiation-resistant materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The kinetics of static recovery by dislocation climb

Abstract The initial microstructure of a wide range of structural materials is conditioned by thermo-mechanical treatments such as hot-working, tempering, or solution annealing. At the elevated temperatures associated with these treatments the dislocation microstructure evolves, usually decreasing in density through a process known as static recovery. Despite its technological relevance, static recovery is not fully characterized from a theoretical standpoint, with even the controlling mechanisms subject to debate. In this study, a climb-enabled discrete dislocation dynamics (DDD) capability is leveraged to explore the kinetics of static recovery in pure Fe when controlled by dislocation climb. Quantitative data from these simulations is used to develop a revised static recovery law, and provides the parameters appropriate for predictive microstructure models in Fe. This law differs from previous analytical derivations invoking climb of dislocations, following the logarithmic trends typical of experimental observations where prior work did not. Direct comparison between the recovery law derived from DDD to experimental recovery data in alpha Fe shows strong agreement across a range of temperatures, and suggests that climb is the controlling mechanism for static recovery in pure metals.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Stress field and interaction forces between dislocations and precipitate distributions

A computational method is developed for calculation of the stress field and interaction forces between dislocations and precipitates of arbitrary shape and distribution. The internal stress generated by precipitates due to coherency strain is implemented within the discrete dislocation dynamics (DDD) framework. The s-version finite element method (s-FEM), which models a precipitate of arbitrary shape using a local mesh is used to calculate coherency stress fields. The method facilitates meshing precipitate volumes of arbitrary geometry, and multiple local meshes can be superimposed at various positions of the global mesh. Accuracy and convergence conditions of the method are established. For a single precipiate, the method is shown to be 3.5 times faster than a standard FEM calculation for the same accuracy, and the gain in speed increases with the number of precipitates. The CRSS of spherical precipitates is found to be higher than disk-shaped precipitates of the same volume fraction.

42 ENGINEERING↗