Dislocation Density-based Crystal Plasticity Research Articles

A crystal plasticity phase-field model for microstructure sensitive fatigue crack growth in a superalloy

In this work, a dislocation density-based crystal plasticity phase-field model (CP-PFM) is developed to simulate fatigue crack growth in nickel-based superalloys. Through normalization validation, the plastic dissipation work and crystallographic work are shown to be consistent with the fatigue indicator factors (FIPs), cumulative equivalent plastic strain and cumulative shear strain, and the two energies are computed as the main driving forces of the phase field. Both driving force models are able to obtain fatigue crack growth in close approximation to the experimental rate. However, the model with crystallographic work as the main driving force obtains crack growth paths that are in better agreement with electron backscattering pattern (EBSD) observations, which is attributed to its greater ability to characterize the microstructural susceptibility of fatigue crack growth. Specifically, the model is able to capture the tendency of cracks to crack along the close-packed planes and the hindering effect of grains with large misorientation angles on fatigue crack growth, which together contribute to the curved morphology of fatigue cracks. The combination of large grains or grains with small misorientation angles favors persistent slip band (PSB) formation and leads to softening of the crack tip, which results in lower fatigue crack growth rates.

Sequential dual-scale approach for microstructure-informed ductile fracture prediction

This study presents a novel dual-scale finite element method to establish a microstructure-informed ductile fracture criterion for ferrite–martensite dual-phase (DP) steel. At the macroscale, an anisotropic plasticity model with rate-dependent hardening was employed to simulate the material's deformation history. Simultaneously, at the microscale, a dislocation density-based crystal plasticity model was utilized to simulate deformation within a representative volume element (RVE) of the dual-phase steel, constructed using tomography aided by a plasma-focused ion beam/electron backscatter diffraction system.The material properties of the ferrite and martensite phases were determined through X-ray diffraction (XRD) analysis and load-displacement measurements obtained via nanoindentation for each phase. The RVE simulation results were validated against experimentally measured mechanical properties and microstructural changes. The local deformation history at the fracture initiation site, extracted from the macroscale model, was used as boundary conditions for the microscale RVE simulation; sequential dual-scale approach. The models were applied to specimens with varying notch radii, generating different local stress triaxialities and accumulated shear strains at fracture onset. This process allowed the establishment of a ductile fracture criterion, which was further tested in a hole expansion experiment, demonstrating close alignment with experimental data.This sequential dual-scale analysis effectively predicts the deformation behavior of multiphase metallic materials by incorporating realistic microstructures while minimizing computational costs. Consequently, the proposed ductile fracture prediction technique offers a robust method with broad applicability across various metallic materials.

Experimental and crystal plasticity finite element study of dynamic shear behavior of CoCrNiSi0.3 medium-entropy alloy

Single-phase CrCoNi-based medium-entropy alloys (MEAs) have garnered considerable attention as a promising class of metallic materials. However, despite this growing interest, the dynamic mechanical response of CrCoNi-based MEAs at high strain rate remains controversial. The dynamic shear mechanical behavior of CoCrNiSi0.3 was characterized through Hopkinson-bar experiment utilizing hat-shaped specimen. In this study, a damage model based on the maximum shear strain of each slip system was chosen to describe the damage initiation and evolution. Combined with this micro-scale damage and dislocation density-based crystal plasticity theory, two constitutive models were proposed to perform predictions of the dynamic shear behavior of CoCrNiSi0.3. The strain rate effect, adiabatic temperature rising, damage evolution, and twin volume fraction during dynamic shear deformation were tracked by investigating the influence of resolved shear stress, dislocation density, texture evolution, and twinning systems shear strain. The presented model effectively predicts the deformation state of specimen, the formation and evolution of Adiabatic Shear Bands (ASBs), and the variations in strain rate and temperature at different locations within the shear region. Adiabatic Shear Bands and texture evolution are caused by the local dislocation density rising and misorientation distributions.

Phasing effects on thermo-mechanical fatigue damage investigated via crystal plasticity modeling

Nickel (Ni)-based superalloys have high strength at elevated temperatures, making them ideal candidates for aerospace components exposed to thermo-mechanical loads. Thermo-mechanical fatigue's (TMF) influence on material failure is highly dependent on the temperature-load phase profile as a consequence of path-dependent thermo-mechanical plasticity. In order to understand the direct influence phasing effects have on TMF performance, a microstructure-based fatigue model has been developed to connect damage mechanisms to crack initiation events. In this work, in-phase (IP) TMF, out-of-phase (OP) TMF, and iso-thermal (ISO) loading profiles are investigated with a temperature-dependent, dislocation density-based crystal plasticity model to pinpoint a relationship between microstructural damage and TMF phasing effects. A crystal plasticity modeling framework with capabilities to isolate phasing (IP, OP, and ISO) effects is presented to locate fatigue damage in a set of statistically equivalent microstructures (SEMs) with an energy-based damage indicative parameter. Local stress, accumulated damage, intragranular misorientiation, grain interactions, and slip alignment activity at the damaged regions are studied under the various temperature-load phase profiles to connect microstructural material damage to TMF performance. Based on the local microstructural material damage, it is postulated the material's stiffness at maximum load influences OP TMF performance, whereas the hardening/plasticity at maximum load influences IP TMF. The results from the presented framework is consistent with experimental evidence that at high mechanical strain amplitudes IP TMF has a shorter life as a consequence of hardening/plasticity influencing path-dependent thermo-mechanical plasticity, whereas at low strain amplitudes OP TMF has a shorter life due to stiffness influencing path-dependent thermo-mechanical plasticity.

In-situ deformation inhomogeneity and damage evolution of mixed-grain structure with tempered sorbite/bainite in Fe–Cr–Mo–Mn steel

The inhomogeneous tempered sorbite/bainite (TS/B) with various morphologies and orientations play a significant role in deformation coordination and damage evolution. In this paper, the influence of distinct morphologies and orientations of the mixed-grain structure with TS/B on the deformation heterogeneity were extensively investigated by in-situ tensile testing. Furthermore, a multi-scale model of dislocation density-based crystal plasticity (CP) coupled with the phase field method (PFM) was developed to illustrate the damage nucleation and its evolution via the representative volume element (RVE) modelling. The results shows that mixed-grain structure with TS/B exhibits non-homogeneous deformation during the tensile process, and the coarse grains bear the main plastic deformation, resulting in cross-slip traces and the wrinkling phenomenon at the grain boundary and the interior of coarse grains. Furthermore, the activation of slip systems was determined through slip trace analysis, and the slip transfer behavior between adjacent microstructure was analyzed. According to the critical resolved shear stress (CRSS), the {123}<111> slip system was determined to be the most activated slip system during the in-situ deformation. Hard-orientated lath-shaped B (M1) is more prone to accumulate low angle grain boundaries (LAGBs) than hard-orientated TS (M2) and soft-orientated granular B (M3), resulting in higher orientation rotation degree and geometrically necessary dislocations (GNDs) density of M1 than M2 and M3. The M1 exhibits the nucleation of damage during the initial deformation stage. In addition, compared with the M2 and M3, the Schmid factor (SF) of M1 dominates the transformation from hard orientation to soft orientation and the higher value of damage factor (φ) of M1 results in the more activated slip systems and local damage at high strain levels. This study provides new insights into elucidate the effects of TS/B morphologies and orientations on deformation heterogeneity and damage evolution in large-scale forged spindles for offshore wind power.

Crystal Plasticity Finite Element Modeling of the Influences of Ultrafine-Grained Austenite on the Mechanical Response of a Medium-Mn Steel

Medium manganese (medium-Mn) steel, one of the third-generation advanced high-strength steels (AHSS), delivers impressive mechanical properties such as high yield strength, ultimate tensile strength, and uniform elongation. One notable feature of medium-Mn steels is the presence of ultrafine-grained (UFG) austenite, achieved through phase transformation from the parent martensite phase during intercritical annealing. While, in general, UFG is considered a strengthening mechanism, the impact of UFG austenites in medium-Mn steel has not been fully studied. In this manuscript, we advance our previous work on crystal plasticity simulation based on the Taylor model to consider fully resolved high-fidelity microstructures and systematically study the influence of the UFG austenites. The original microstructure with UFG is reconstructed from a set of serial electron backscatter diffraction (EBSD) scans, where the exact grain morphology, orientation, and phase composition are preserved. This microstructure was further analyzed to identify the UFG austenites and recover them to their parent martensite before the intercritical annealing. These two high-fidelity microstructures are used for a comparative study using dislocation density-based crystal plasticity finite modeling to understand the impact of UFG austenites on both the local and overall mechanical responses.

A dislocation density-based crystal plasticity constitutive model: comparison of VPSC effective medium predictions with ρ-CP finite element predictions

This work presents a dislocation density-based crystal plasticity constitutive model for glide kinetics, strengthening and dislocation density evolution, implemented in the effective medium-based visco-plastic self consistent (VPSC) framework and the spatially resolved, ρ-CP crystal plasticity finite element framework. Additionally, a distribution of intragranular stresses is introduced in the VPSC framework, instead of the conventionally used mean value of grain stress for effective medium calculations. The ρ-CP model is first calibrated to predict the mechanical response of a bcc ferritic steel with an initial rolled texture. The same set of constitutive model parameters are then used in VPSC to predict the aggregate stress–strain response and total dislocation densities. For these VPSC simulations, the interaction parameter governing the interaction between the grain and the effective medium in the Eshelby inclusion formalism, and a scalar parameter representative of the distribution of intragranular stresses within a grain, are used to calibrate the VPSC predictions in order to match the predictions of the ρ-CP model. A parametric study is performed to understand the effect of these two parameters on the VPSC predictions. Further, simulations are also performed for a random untextured polycrystal to identify the corresponding VPSC simulation parameters for predicting a similar response as the ρ-CP model. The novelty of the work is in the same set of constitutive models and associated parameters have been implemented in VPSC and ρ-CP to predict similar aggregate stress–strain response and total dislocation densities. This finite element-calibrated effective medium crystal plasticity approach reduces the computational time by at least two orders of magnitude and represents an advance towards the development of multiscale crystal plasticity modeling tools.

Micro-mechanics investigation of heterogeneous deformation fields and crack initiation driven by the local stored energy density in austenitic stainless steel welded joints

This work investigates the heterogeneous deformation and failure of HR3C austenitic stainless steel welded joints at room and typical service temperatures. Such types of welded joints are widely used in the new generation of fossil fuel power stations and are known to suffer from premature high temperature failure. Observation of in-service failures revealed that cracks may nucleate either in the heat affected zone or in the weld metal. The main objective of this work is to identify the local microstructural conditions and stress–strain fields responsible for both ductile failure and micro-crack nucleation within the weldment at low and high temperatures, respectively. To that purpose, a novel multi-scale micromechanics-based modelling framework is proposed. It relies on representative weld microstructure models digitally reconstructed from electron backscatter diffraction measurements, and dislocation density-based crystal plasticity models to describe the behaviour of individual grains in each weld region. A novel thermo-dynamically consistent relation for the configuration stored energy per unit volume is derived from the crystal plasticity framework.The single crystal models are calibrated and validated from a combination of uniaxial tensile tests on cross-weld specimens using high resolution digital image correlation techniques, representative volume elements of the polycrystals at the macro-scale, as well as micropillar compression tests at the scale of the individual grains. Predictions of heterogeneous inelastic deformation fields within the weldment at both 22 °C and 665 °C, and of micropillar compression behaviour of the individual weld single crystal phases are consistent with experimental data. The experimentally observed ductile failure of the weld metal at room temperature is successfully predicted using a Gurson-type void nucleation, growth and coalescence constitutive model. The suitability of the stored strain energy density and the accumulated plastic strain as crack initiation/creep failure indicators is investigated. It was found that predicted creep lifetimes with either indicator were very similar, and that they were relatively accurate for low stress levels.

Insights into the deformation mechanisms of an Al1Mg0.4Si alloy at cryogenic temperature: An integration of experiments and crystal plasticity modeling

In this work, we investigated the mechanical properties and corresponding deformation mechanisms of an Al1Mg0.4Si alloy, which exhibited significantly higher strength and outstanding strain hardening capacity at 77 K compared to its counterparts at 298 K. The deformation mechanisms responsible for the excellent strength-ductility synergy and extraordinary strain hardening capacity at cryogenic temperature were elucidated through a combined experimental and simulation study. The results reveal the presence of numerous slip traces and microbands throughout grain surfaces during deformation at 298 K, whereas at 77 K, vague grain surfaces dominate, indicating the simultaneous operation of multiple slip systems. Transmission electron microscopy (TEM) analysis using the two-beam diffraction technique demonstrates the presence of dislocations with several different Burgers vectors inside a grain at cryogenic temperature, confirming the activation of multiple slip systems. The accumulation of dislocations facilitated by these multiple slip systems, combined with the high dislocation density, contributes to strain hardening and remarkable uniform elongation at 77 K. A modified dislocation density-based crystal plasticity model, incorporating the effect of grain boundary hardening (GBH) and temperature, was developed to gain a better understanding of the underlying mechanisms governing alloy's strength and plasticity. The GBH effect significantly enhances statistically stored dislocation (SSD) density and screw dislocation proportion, which promote homogeneous deformation and enhance strain hardening capacity at cryogenic temperature. These findings deepen the understanding of plastic deformation at cryogenic temperatures and pave the way for the development of ultrahigh-performance metallic materials for cryogenic applications.

Relating stress/strain heterogeneity to lath martensite strength by experiments and dislocation density-based crystal plasticity

To enhance the fundamental understanding for micromechanical lath martensite deformation, the microstructure as well as macro- and microscopic tensile properties of as-quenched 15–5 PH stainless steel are systematically analysed depending on the austenitisation temperature. Based on electron backscatter diffraction (EBSD) and backscattered electron (BSE) analysis, it is noted that the martensite morphology alters from a less defined to a more clearly defined parallel arrangement of the block and lath structure with increasing temperature. For an in-depth quantification of the hierarchical boundary strengthening contributions in relation to local stress/strain heterogeneity, separate high-fidelity virtual microstructures are realised for the different scales (prior austenite grains, packets and blocks). This is consistent with the materials transformation process. The virtual microstructures are simulated employing the crystal plasticity finite element method (CPFEM) adapted for handling high dislocation density and encompassing all relevant strengthening mechanisms by boundaries, dislocations and solute atoms. While accurately capturing the measured size-dependent stress–strain behaviour, the simulations reveal in line with the experiments (Hall–Petch) that blocks are the most effective dislocation motion barrier, causing increased strain hardening and stress/strain heterogeneity. Furthermore, since strain localisation is predicted strongest in the distinct block structure, the experimentally observed early plastic material yielding is thought to be favoured here.

Effect of thermal ageing on the deformation behaviour of ferrite and austenite in a duplex stainless steel: Micropillar characterisation and dislocation density modelling

The deformation behaviour of the austenitic and ferritic phases in an aged duplex stainless steel is investigated experimentally and numerically. The effect of the ferritic phase’s spinoidal decomposition during thermal ageing on the mechanical behaviour of the alloy is studied through micropillar compression tests on the individual single crystal phases before and after ageing, and APT and TEM investigations of the decomposed ferrite and corresponding dislocation structures. Dislocation density-based crystal plasticity models are formulated for the austenitic and ferritic phases, and calibrated from the measured micropillars responses.A considerably higher and more homogeneously distributed initial dislocation density is observed in the austenite, resulting in a more homogeneous deformation of the austenitic micropillars than the ferritic ones. The spinoidal decomposition of the ferrite leads to a considerable increase of its initial flow stress. The strengthening effect of thermal ageing and the resulting localised deformation response of the aged ferritic micropillars are correctly described by the crystal plasticity results, which required a higher initial obstacle (dislocations + inter-phases of the newly formed α′ domains) density to dislocation motion. Moreover, a strong size effect was observed on the behaviour of the as-received and aged austenitic and as-received ferritic micropillars, but not in the aged ferritic ones. Such contrasting behaviour originates from the fact that, for the size sensitive cases, the dislocation mean free path is controlled by the mean micropillar diameter, whereas in the aged ferrite micropillars, it is by the ∼ 5 nm wide Cr-rich domains within the spinoidal decomposed ferrite.

Crystal plasticity model for creep and relaxation deformation of OFP copper

ABSTRACT We demonstrate a dislocation density-based crystal plasticity (CP) model approach for simulating mesoscale deformation and damage. The existing CP framework is extended to be compatible with the oxygen-free phosphorous copper microstructure that is the focus of this study. The key aim is to introduce relevant plastic deformation mechanisms and to develop a failure model capable of depicting creep damage in the material. The effect of local variations in material is evaluated, and the model response is compared with experiments and characterisation. The basis of this work is CP material modelling, including grain orientation and size, obtained using electron backscatter diffraction and experimental test data of real relaxation test specimens. This will yield a realistic description of texture and grain shape and, ultimately, accurate stress–strain response at the microstructural level for further evaluation of performance with respect to material creep(−fatigue) damage.

A dislocation density-based crystal plasticity damage model for rolling contact fatigue of gradient grained structures

A dislocation density-based crystal plasticity damage model is presented for a numerical study on the spalling behavior of gradient grained structures under rolling contact fatigue loading. The topology of the gradient grained structure is constructed using Voronoi tessellations. The fatigue damage is coupled into a dislocation density-based crystal plasticity model where the evolutions of the dislocation density and fatigue damage are considered. The process of spalling is characterized by the evolution of fatigue damage in the polycrystalline structures. The evolutions of contact pressure, stresses, dislocation density, plastic strain, and fatigue damage of gradient grained structures with regard to rolling cycles are investigated. Moreover, the effect of the gradient form and residual stress on the rolling contact fatigue behavior is studied. The simulation results reveal that the gradient grained structures and the residual stress influence the rolling contact fatigue resistance.

Anisotropic deformation mechanisms of rolling-textured Zircaloy-4 alloy by a crystal plasticity model

This study focuses on investigating the anisotropic deformation behavior of rolling-textured Zircaloy-4 alloy under uniaxial tension along the rolling direction (RD) and transverse direction (TD). A dislocation density-based crystal plasticity finite element method is used to study the associated mechanisms. The simulation accurately reproduces the experimental results on stress–strain curves and strain hardening rate. The relationship between relative activities in different slip systems and anisotropic plastic deformation is established. It is revealed that in the tensile deformation, prismatic slip dominates plastic deformation in the RD, while both prismatic slip and basal slip dominate plastic deformation in the TD. The difference in the dominant slip modes leads to a lower yield stress and a higher strain hardening rate in the RD. Furthermore, the stress and strain distributions in the tensile direction are also statistically analyzed. It is found that a certain proportion of hard grains results in more severe stress concentration and lower uniform elongation in the TD specimen compared with the RD specimen. In addition, the strain rate sensitivity of the yield stress is investigated. It is shown that Zircaloy-4 alloy has almost the same yield anisotropy (TD > RD in terms of the yield stress) at different strain rates in the RD and TD.

Grain interactions under thermo-mechanical loads investigated with coupled crystal plasticity simulations and high-energy X-ray diffraction microscopy

Nickel (Ni)-based superalloys are used for safety-critical components in the aerospace industry because of their high strength at elevated temperatures. These materials are subjected to complex thermal and mechanical cycling due to service conditions, which leads to thermo-mechanical fatigue (TMF) failure. The failure mechanisms associated with TMF are dependent on microstructural characteristics and loading parameters, such as temperature, strain range, and strain-temperature phasing, requiring a large set of experimental test matrices to study TMF failure. One means to reduce the necessity of extensive and exhaustive testing for material qualification is with model-based approaches. In this work, to study the complexities of micromechanical TMF damage, a temperature-dependent, dislocation density-based crystal plasticity model for a Ni-based superalloy is generated with uncertainty quantification. The capabilities of the model's temperature dependency are examined via direct instantiation and comparison to a high-energy X-ray diffraction microscopy (HEDM) experiment under coupled thermal and mechanical loads. Unique loading states throughout the experiment are investigated with both crystal plasticity predictions and HEDM results to study early indicators of TMF damage mechanisms at the grain scale. Via a crystal plasticity-based failure metric that can predict likely sites for crack initiation, regions of extreme values indicate the spatial location of microstructural damage, while showing correlation with high strain gradients. The results also indicate that the extreme value of thermo-mechanical damage accumulation is influenced by the surrounding grains characteristics including slip system activity, lattice curvature, and neighboring grain compatibility interactions, quantified via a grain interaction strength-to-stiffness ratio orthogonal to the grain boundary.

A fundamental understanding of how dislocation densities affect strain hardening behavior in copper single crystalline micropillars

Under mechanical loading, the strain hardening behavior of crystalline face-centered cubic (FCC) metals is of critical importance in determining fracture behavior and overall mechanical performance. While strain hardening is typically accompanied by a decrease in ductility, it can also simultaneously enhance the material's resistance to plastic deformation and improve its load bearing capacity. Hence, we conducted a detailed study using copper (Cu) single-crystal micropillars as a model system to investigate and delineate the relationship between strain hardening and defect behavior. We employed in situ compression in a scanning electron microscope (SEM) and dislocation density-based crystal plasticity (DCP) modeling. The strain hardening rate varied with the compression crystallographic orientation, ranging from negligible values (of approximately 80 MPa) to relatively high hardening rates (of approximately 1150 MPa) for nominal strains of up to 15%. Various analysis methods were applied, including slip trace characterization, electron backscatter diffraction (EBSD), transmission electron microscopy (TEM), and transmission Kikuchi diffraction (TKD). These techniques allowed us to identify the distributions of active slip systems, dislocation structures after compression, and correlated internal lattice rotations. Furthermore, the DCP model was developed to specifically understand how serration events are related to dislocation-density evolution or strain bursts, and this was validated with the micropillar experiments. This integrated experimental and modeling investigation offers valuable insights and predictions regarding the evolution of both total and partial dislocations, including Hirth and Lomer junctions, as well as lattice rotations.

Machine learning-enabled identification of micromechanical stress and strain hotspots predicted via dislocation density-based crystal plasticity simulations

The present work uses a full-field crystal plasticity model with a first principles-informed dislocation density (DD) hardening law to identify the key microstructural features correlated with micromechanical fields localization, or hotspots, in polycrystalline Ni. An ensemble learning approach to machine learning interpreted with Shapley additive explanation was implemented to predict nonlinear correlations between microstructural features and micromechanical stress and strain hotspots. Results reveal that regions within the microstructure in the vicinity of grain boundaries, higher Schmid factors, low slip transmissions and high intergranular misorientations, are more prone to being micromechanical hotspots. Additionally, under combined loading and large plastic deformations, slip transmissions take precedence over intergranular misorientations in formation of both strain and stress hotspots. The present work demonstrates a successful integration of physics-based crystal plasticity with DD-based hardening into machine learning models to reveal the microscale features responsible for the formation of local stress and strain hotspots within the grains and near the grain boundaries, as function of applied deformation states, grain morphology/size distribution, and microstructural texture, providing insights into micromechanical damage initiation zones in polycrystalline metals.

Computational homogenization based crystal plasticity investigation of deformation behavior of AA2024-T3 alloy at different strain rates

PurposeModeling of material behavior by physically or microstructure-based models helps in understanding the relationships between its properties and microstructure. However, the majority of the numerical investigations on the prediction of the deformation behavior of AA2024 alloy are limited to the use of phenomenological or empirical constitutive models, which fail to take into account the actual microscopic-level mechanisms (i.e. crystallographic slip) causing plastic deformation. In order to achieve accurate predictions, the microstructure-based constitutive models involving the underlying physical deformation mechanisms are more reliable. Therefore, the aim of this work is to predict the mechanical response of AA2024-T3 alloy subjected to uniaxial tension at different strain rates, using a dislocation density-based crystal plasticity model in conjunction with computational homogenization.Design/methodology/approachA dislocation density-based crystal plasticity (CP) model along with computational homogenization is presented here for predicting the mechanical behavior of aluminium alloy AA2024-T3 under uniaxial tension at different strain rates. A representative volume element (RVE) containing 400 grains subjected to periodic boundary conditions has been used for simulations. The effect of mesh discretization on the mechanical response is investigated by considering different meshing resolutions for the RVE. Material parameters of the CP model have been calibrated by fitting the experimental data. Along with the CP model, Johnson–Cook (JC) model is also used for examining the stress-strain behavior of the alloy at various strain rates. Validation of the predictions of CP and JC models is done with the experimental results where the CP model has more accurately captured the deformation behavior of the aluminium alloy.FindingsThe CP model is able to predict the mechanical response of AA2024-T3 alloy over a wide range of strain rates with a single set of material parameters. Furthermore, it is observed that the inhomogeneity in stress-strain fields at the grain level is linked to both the orientation of the grains as well as their interactions with one another. The flow and hardening rule parameters influencing the stress-strain curve and capturing the strain rate dependency are also identified.Originality/valueComputational homogenization-based CP modeling and simulation of deformation behavior of polycrystalline alloy AA2024-T3 alloy at various strain rates is not available in the literature. Therefore, the present computational homogenization-based CP model can be used for predicting the deformation behavior of AA2024-T3 alloy more accurately at both micro and macro scales, under different strain rates.

Hydrogen-assisted intergranular fatigue crack initiation in metals: Role of grain boundaries and triple junctions

In this work, small-scale, low-cycle fatigue experiments on hydrogen charged nickel specimens are performed that highlight particular grain boundaries (GBs) and triple junctions as potential intergranular crack initiation sites. To understand the micromechanics and underlying physics, a dislocation density-based crystal plasticity model coupled with slip-rate based hydrogen transport model is developed. A fatigue indicator parameter (FIP) is also developed that models the crack initiation process by considering the contributions of accumulated plastic slip, GB normal stress, and local hydrogen concentration. Depending on the diffusivity, hydrogen binding energy, and misorientation, GBs are categorized as ‘special’ or ‘random’, and their role on hydrogen distribution is analysed using a model microstructure. Special GBs are ones with low diffusivity and high hydrogen binding energy whereas the random GBs have high diffusivity but low hydrogen binding energy. Complying with the experimental observations, the evolution of FIP with load cycles suggests certain triple junction configurations in the microstructure involving in the crack initiation process. For the case of uniform initial hydrogen concentration, special GBs are found to retain more hydrogen with load cycles primarily due to their low hydrogen diffusivity whereas the random GBs diffuse hydrogen out quickly to the bulk. The high hydrogen concentration and favourable stress state in the form of high hydrostatic stress spots generally found at triple junction of special/random GBs fulfil the necessary condition leading to an intergranular crack initiation.

Modelling of hydrogen-assisted damage at the deforming single crystal crack-tip

A coupled framework of dislocation density-based crystal plasticity model and slip-rate based hydrogen transport model is developed to simulate hydrogen-assisted damage at the deforming crack-tip. Chemical potential-based boundary conditions and mobile dislocation-assisted hydrogen transport account for the evolving hydrogen concentration. A novel fracture indicator parameter is proposed to quantify the damage that considers the combined effect of local hydrogen concentration, accumulated plastic slip and stress triaxiality. Experimentally-informed critical value for hydrogen concentration is considered to model the crack initiation. Depending on the crystal orientation, the damage is shown to be associated either with an individual hydrogen embrittlement mechanism (hydrogen-enhanced localized plasticity, and hydrogen-enhanced decohesion) or their synergistic effect at the crack tip.