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At least 847 records · Page 47

Reciprocal Ternary Molten Salts Enable the Direct Upcycling of Spent Lithium‐Nickel‐Manganese‐Cobalt Oxide (NMC) Mixtures to Make NMC 622

Cathode active material is the most valuable component of spent lithium‐ion batteries, accounting for ≈30% of their overall value. Direct recycling of cathode materials involves recovering, regenerating, and reusing them without breaking down their chemical structure. This approach maximizes the added value of the cathode compound and reduces manufacturing costs by avoiding the need for virgin material production. However, one key challenge in scaling direct recycling from lab to industry is the requirement for highly purified cathode materials, contrasting with the low purity of black mass generated from battery shredding. No efficient separation process currently exists to isolate different lithium‐nickel‐manganese‐cobalt oxides (NMCs) from each other. Thus, direct recycling technologies that can operate with mixtures of multiple NMC stoichiometries will be best‐suited for industrial adoption. This study explores the direct recycling of NMC mixtures into NMC 622 using a “reciprocal ternary molten salts (RTMS)” system. Ionothermal relithiation and upcycling within the RTMS system successfully restore the layered structure, lithium content, and electrochemical performance of degraded NMCs, yielding results comparable to pristine NMC 622 (P‐NMC 622).

25 ENERGY STORAGE↗

Surface analysis insight note: X‐ray photoelectron spectroscopy analysis of battery electrodes—Challenges with nickel–manganese–cobalt and Li examples using an Al Kα x‐ray source

X‐ray photoelectron spectroscopy (XPS) has become a highly important tool for the analysis of battery materials and components. However, both anecdotal and detailed analysis of selected parts of the literature indicate that many reports of XPS on battery electrodes have significant analysis or data flaws. In this paper, we highlight several of the common challenges that analysts face when using XPS for battery materials, pointing to recent literature that addresses many of the critical issues associated with sample preparation as well as data collection and analysis. A common error for battery materials (and other materials) involves ignoring peak overlaps and interferences. Specifically, when a “minor” peak associated with a component in relatively high concentration overlaps or contributes to the primary peak (or one recommended for quantitative analysis) from a different element in the material. Overlap issues apply to many battery electrodes composed of many elements with complex photoelectron peak structures, as well as those involving peaks with seemingly simpler spectral envelopes such as Li and F. Examples of issues associated with battery systems are highlighted by a discussion of challenges associated with XPS analysis of Li and nickel–manganese–cobalt (NMC) electrodes in battery systems. Lithium analysis has challenges associated with the preparation and an often‐unrecognized peak overlap with F. In our laboratory and in the literature, NMC electrodes are often examined and new XPS users do not always recognize interference of the Auger signal from F KLL (in or on the electrode) with Ni 2p photoelectron spectrum when generated with Al Kα X‐rays. The use of simulated spectra involving both F and NiO demonstrates the extent of F Auger contributions to the Ni 2p signal strength as a function of the F/Ni atom ratio in the material and suggests spectra information that can be used to identify how significant effects will be on the resultant spectra. Our analysis demonstrates that in many cases overlap issues are significant for real electrode materials.

25 ENERGY STORAGE↗

Effect of microstructure on fatigue crack propagation in additive manufactured nickel-based superalloy Haynes 282: an experiment and crystal plasticity study

Haynes 282 is a γ' precipitation-strengthened nickel-based superalloy known for its exceptional high-temperature creep resistance and excellent fabricability. Recent advancements in powder-bed fusion-based additive manufacturing (PBF-AM) have enabled the fabrication of Haynes 282 with accurate, site-specific control of the grain orientation and morphology at the microscale. This ability opens up new avenues for microstructure design, to improve the material’s fatigue crack resistance and service life. This paper investigates the fatigue crack growth behavior of hybrid microstructure Haynes 282 fabricated via PBF-AM. Previous experiments revealed a higher crack propagation rate in the coarse columnar-grained microstructural regions when compared against fine-grained areas. Here, a strain gradient crystal plasticity model was adapted to study the fracture-related mechanical fields at the crack tip in the two microstructures. The simulation results showed a consistent influence of grain structure and texture on crack propagation, as was seen in the experiment. The model analysis revealed higher crack propagation driving force along crack direction in the coarse-grained sharply textured microstructure and higher driving force for crack kinking in fine-grained more diffusely textured microstructure, which is ascribed to the combined effect of yield stress, hardening rate, texture and grain morphology. The presented modeling approach will facilitate the development of the AM-based accurate microstructure design by deepening the fundamental study in AM-specific microstructure-properties relations.

36 MATERIALS SCIENCE↗

The Application of Differential Scanning Calorimetry to Investigate Precipitation Behavior in Nickel-Base Superalloys Under Continuous Cooling and Heating Conditions

In this study, a suite of experimental tools and fast-acting, numerical-simulation techniques was used to quantify the precipitation behavior of three nickel-base superalloys: IN-100, LSHR, and 718. Experimental methods comprised differential scanning calorimetry (DSC) to establish the specific heat as a function of temperature and selected direct-resistance heating trials (using a Gleeble ® machine) to obtain samples for microstructural analysis. For the DSC experiments, each alloy was cooled at a prescribed constant rate (between 5 and 20 K/min) after an initial soak/equilibration in the high-temperature, single-phase (supersolvus) temperature regime. On-heating DSC trials beginning at ambient temperature were also performed on alloy 718 in three different starting conditions: super- δ -solvus solution treated and water quenched (denoted as ST), solution treated and aged (STA), and solution treated and overaged (STOA). DSC results, revealing the thermal signatures associated with the kinetics of precipitation of γ ' (IN-100, LSHR) or γ ' and γ " (718), were interpreted using a previously-developed fast-acting routine that treats concurrent nucleation, growth, coarsening, and dissolution. For these simulations, special attention was paid to various thermo-kinetic input parameters including equilibrium solvus-approach curves, bulk free energies of transformation, matrix-precipitate interface energies, and effective diffusivities. For the γ - γ ' superalloys (IN-100 and LSHR), estimates of precipitate volume fraction as a function of temperature from the specific-heat data revealed semi-quantitative agreement with simulation predictions. For the γ - γ '- γ " superalloy (718), simulation predictions of precipitate volume fractions were converted to specific heat as a function of temperature and showed semi-quantitative agreement with the direct measurements.

36 MATERIALS SCIENCE↗

Investigation of the Effect of Chrome and Nickel Concentrations During Two-Piston Splat Quenching of Austenitic Stainless Steels

For solidification rates at or near equilibrium solidification conditions the effects of chrome (Cr) and nickel (Ni) on stainless steel solidification modes and microstructures are well detailed. However, fusion-based additive manufacturing (FBAM) processes that rely on faster, more rapid solidification rates call for a more in-depth understanding of the effects of rapid solidification on the solidification behavior and how these change with variations in alloy composition. Eleven custom stainless steel (SS) alloys with unique compositions based on 316L were made using targeted alloying element additions to generate feedstock with Cr/Ni eq ratios ranging from 0.9 to 2.1. Two-piston splat quenching (SQ) was used to produce rapid solidification conditions similar to those achieved in powder bed fusion processes in a fraction of the time and cost of traditional methods. Employing heat transfer simulations, SEM, TEM, and STEM characterization techniques, the SQ process was found to consistently produce solidification rates estimated to be between ~ 0.4 and 1.6 m/s. Five unique solidification microstructures were identified within the rapidly solidified SQ samples (primary austenite, massively transformed ferrite to austenite, primary austenite and massively transformed ferrite to austenite, primary ferrite, and primary ferrite and massively transformed ferrite to austenite). Both the primary ferrite solidification mode and primary ferrite phase were found to form at lower Cr/Ni eq values than previously predicted. SQ samples with compositions that were within the compositional specifications for 316L SS, an alloy which is commonly used in FBAM processes, demonstrated a wider range of potential solidification modes and microstructures that could form at rapid solidification rates than expected. Finally, by using SQ as a means to simulate rapid solidification conditions similar to those observed in FBAM processes, potential new alloy compositions can be screened faster and more cost effectively than purchasing and running test batches of the metallic powder.

36 MATERIALS SCIENCE↗

Location-Specific Microstructure Characterization Within AM Bench 2022 Nickel Alloy 718 3D Builds

Abstract The Additive Manufacturing Benchmark Test Series (AM Bench) is a broad effort to produce rigorous measurement datasets for validating AM computer simulations across the range of processing, structure, and properties, for many additive manufacturing (AM) build methods and material classes. Here, the microstructures of nickel alloy 718 AM Bench 2022 test artifacts produced using laser-based powder bed fusion (PBF-LB), in both as-built and fully heat-treated conditions, are examined. Cross sections are primarily characterized using large area scanning electron microscopy (SEM) electron backscatter diffraction (EBSD) and example analyses of the crystallographic textures are described. These data are part of a large set of in situ and ex situ measurements from both three-dimensional builds and laser tracks on bare plates. All the measurement data are available online with download links at www.nist.gov/ambench .

Levine, L. E. (ORCID:0000000334484229)↗

Slip band characteristics in the presence of grain boundaries in nickel-based superalloy

Shear strain profiles along slip bands in a modified Rolls-Royce nickel superalloy (RR1000) were analyzed for a tensile sample deformed by 2%. The strain increased with distance away from a grain boundary (GB), with maximum shear strain towards the center of the grain, indicating that dislocation nucleation generally occurred in the grain interior. The strain gradients in the neighborhood of the GBs were quantified and generally correlated with rotation about the active slip system line direction. This leads to an ability to determine the active slip system in these regions. The dislocation spacing and pileup stresses were inferred. The dislocation spacing closely follows an Eshelby analytical solution for a single ended pileup of dislocations under an applied stress. The distribution of pileup stress values for GBs of a given misorientation angle follows a log-normal distribution, with no correlation between the pileup stress and the GB misorientation angle. Furthermore, there is no observed correlation between various transmissivity factors and slip band pileup stress. Hence it appears that the obstacle strength of any of the observed GBs is adequate to facilitate the dislocation pileups present in the slip bands. However, slip band transmission does correlate with transmissivity factors, with the current study focusing on the Luster and Morris m’-factor. Observation of strain profiles of transmitted bands indicate dislocation nucleation locations.

36 MATERIALS SCIENCE↗

Investigating the compressive strength and strain localization of nanotwinned nickel alloys

Sputter deposited nickel-molybdenum-tungsten (Ni-Mo-W) thin films possess a beneficial suite of properties that stem from the extremely fine growth twins that form during the deposition process. Previously these materi- als were only characterized in tension, however, in this study in situ micropillar compression and post-mortem microstructural analysis of nanotwinned Ni 84 Mo 11 W 5 micropillars were employed to measure the compressive response and elucidate the attendant deformation mechanisms. The pillars exhibit Hookean behavior to com- pressive strengths of 3-3.5 GPa and the onset of non-linear plastic flow was manifest by discrete strain bursts and highly localized shear bands. Plastic deformation was concentrated at the top of the pillar, while the bulk of the micropillar was nominally unaffected. Post-mortem investigations indicate that at sufficiently high stresses shear banding is triggered, resulting in intense and highly localized plastic deformation that led to the formation of twin-free nanocrystalline grains within highly deformed shear bands. By contrast, the regions adjacent to the shear bands were unaffected. The absence of detwinning and dislocation glide mechanisms was unexpected and in direct contrast to what has been observed in nanotwinned Cu-Al. Post-mortem observations of the Ni-Mo-W micropillars suggest that the ultrafine twins create a unique form of dislocation starvation and source-limited plasticity. The ultrahigh compressive strength is governed by the triggering of shear bands rather than the activa- tion of dislocation glide. Finally, the specialized nature of plasticity in nanotwinned Ni-Mo-W is clear, even though the precise trigger for shear band formation in nanotwinned Ni-Mo-W remains to be identified.

36 MATERIALS SCIENCE↗

Slip localization behavior at triple junctions in nickel-base superalloys

Incipient slip localization in the vicinity of hundreds of grain boundary triple junctions (TJs) in a lightly deformed nickel-base superalloy IN718 is studied using a combination of three-dimensional (3D) crystal plasticity finite element (CPFE) modeling, high resolution digital image correlation (HR-DIC) and 3D electron back-scatter diffraction tomography (3D EBSD). A 3D reconstruction method enables identification of thousands of TJs and correspondence of any observed slip bands with their originating TJ lines below the specimen surface. Here, we present a large-scale CPFE model of the experimental 3D microstructure composed of high-fidelity representation of the TJ lines and the boundaries and interiors of the parent grains and use it to calculate the local micromechanical response and slip activity of all TJs at the onset of macroscopic yielding. Statistical analysis of the calculated quantities reveal TJs develop larger stress concentration and grain-average re-orientation than grain interiors and grain boundaries, however no substantial differences in cumulative slip were found among these microstructural regions. We find that TJs with observed slip bands generate lower grain-average re-orientation, fewer active slip systems, and more localized slip on a single system than those without. The distinctions in the reorientation and slip activity are stronger in TJs that experience more intense slip.

36 MATERIALS SCIENCE↗

Predictive design of novel nickel-based superalloys beyond Haynes 282

Nickel-based superalloys are in great demand for harsh-service conditions involving high temperatures and oxidative environments. Haynes 282 stands out due to its excellent high-temperature properties and easy fabricability. However, the upper operation temperature of Haynes 282 is limited due to its relatively low liquidus temperature. Equipped with high-fidelity density-functional theory calculations and high-throughput experimentation methodology, we explored new compositional spaces that exhibit higher liquidus temperature and higher strength. While maintaining the manufacturability, the newly designed alloy shows improved strength and ductility at room temperature and better oxidation resistance up to 800°C. Here, the new compositions showcase a minor change in the refractory and metalloid content can significantly impact the mechanical and oxidation performance of superalloys.

36 MATERIALS SCIENCE↗

Heterogeneous fatigue damage in a nickel-based single-crystal superalloy unraveled using correlative 3D X-ray technology

Nickel-based single-crystal (Ni-SX) superalloys under cyclic stress are susceptible to cracking at stress-concentration sites, eventually leading to low-cycle fatigue (LCF) failure. LCF cracks typically originate from intrinsic defects (e.g., voids and carbides) within solidified dendrites. However, systematic quantitative experimental analyses of defect-mediated local damage remain limited. To thoroughly understand the microscopic origins and evolution of LCF damage, correlated 3D mapping of dendrites across various regions is essential. Here, in this study, macroscale micro-computed tomography (μ-CT) was initially used to capture internal interdendritic secondary cracks within bulk DD413 superalloy after LCF testing at 760 °C. Subsequently, a multimodal methodology combining synchrotron 3D microdiffraction (3D-μXRD), high-resolution μ-CT, and electron microscopy was established. This approach allowed precise localization of internal damage zones near interdendritic secondary cracks and detailed mapping of the 3D correlated distributions of dendrites, defects, and residual stress/strain fields within these zones at submicron spatial resolution. Finally, the same approach was applied to specimens subjected to interrupted loading at approximately 40 % of the fatigue life to uncover the early damage states of dendrites. The dendrite cores (DCs) and interdendritic regions (IDs) exhibit microscale heterogeneous mechanical responses: nearly defect-free DCs accumulate local irreversible slip along specific slip systems to generate slip bands, while the IDs containing various defects accommodate local microplasticity through the activation of multiple slip systems around these defects. The local tensile stress near defects in the IDs exceeds that in the DC slip band regions by more than threefold, leading to the generation of local damage zones within the IDs. Chain-like defect distributions facilitate the interconnection of these local zones into a continuous damage region, further elevating the overall tensile stress in the IDs. Additionally, geometrically necessary dislocations alone are insufficient as indicators of LCF damage; both the internal stress state and its magnitude must be considered. These experimental results provide critical data and insights for the development of multi-physics fatigue models.

Localized deformation↗

Medium-independent hydrogen atom binding isotherms of nickel oxide electrodes

Adsorption and transfer of hydrogen atoms at solid/solution interfaces are fundamental to heterogeneous catalysis for chemical energy transformations and other processes. Reported here are electrochemical and spectroelectrochemical measurements of the thermodynamics of H-atom binding to nickel oxide electrodes, both the average and the distribution of NiO–H bond dissociation free energies (BDFEs). These are perhaps the first measurements of binding isotherms at non-metal electrodes. Remarkably, both the BDFEs and the non-Langmuirian isotherms are the same in water, acetonitrile, and dimethylformamide, and with different buffers and proton activities. Such medium independence of the BDFEs and isotherms has not been previously reported for any binary material. The medium independence supports the common use of computed hydrogen binding energies as intrinsic descriptors of surface reactivity, while the broadened isotherms add a level of complexity to such analyses. Furthermore, this work demonstrates the capability to derive key thermodynamic parameters at chemically reactive solid-liquid interfaces.

13 HYDRO ENERGY↗

Deep learning approaches to semantic segmentation of fatigue cracking within cyclically loaded nickel superalloy

Improvements to synchrotron-based micro-computed tomography scanning capabilities have gifted researchers the ability to characterize 4D material thermomechanical responses more thoroughly than ever before. These advancements, however, have brought about new challenges in analyzing the resulting deluge of data. We report on a nickel-based superalloy specimen imaged 26 times in-situ during cyclic loading at Argonne National Laboratory Advanced Photon Source beamline 1ID, in order to monitor crack growth within the microstructure. Therefore, several deep learning approaches which utilize convolutional neural networks are implemented to segment crack features from reconstructed tomography scans. U-Net architecture implementations are found to be especially effective, achieving IoU = 0.995 +/- 0.004 and Matthews correlation coefficient scores of Φ = 0.826 +/- 0.085. These advancements broaden possibilities for scientists seeking to automate segmentation analyses of similar large datasets.

36 MATERIALS SCIENCE↗

Dry-pressed lithium nickel cobalt manganese oxide (NCM) cathodes enabled by holey graphene host

There is an increasing demand for electric vehicle batteries with higher energy densities that can be manufactured with low cost utilizing environmentally friendly processes. Lithium nickel cobalt manganese oxides (NCM), such as LiNi(0.5)Co(0.2)Mr(0.3)O(2) (NCM523), are commonly used in commercial lithium ion batteries for electric vehicle applications. These cathodes are typically fabricated using environmentally hazardous, energy intensive, and time-consuming solvent-based slurry casting processes. Polymeric binders, also required for cathode preparation, add weight and can undergo parasitic reactions during battery cycling. Here we report a facile, solvent-free, binder-free, and rapid cold-press electrode fabrication process to prepare high mass loading NCM cathodes within minutes. This process is enabled by the use of holey graphene, a unique lightweight, compressible carbon nanomaterial that serves as both a binder and an electrically conductive matrix. NCM cathodes fabricated by this method are stable and exhibit good active material utilization. A significant advantage for the dry-press process is that the electrode mass loadings can be readily increased simply by adding more composite powder to the compression molding die, resulting in improved areal capacities that are attractive for applications requiring high energy per unit footprint. (C) 2020 Elsevier Ltd. All rights reserved.

25 ENERGY STORAGE↗

Progress in direct recycling of spent lithium nickel manganese cobalt oxide (NMC) cathodes

With the widespread use of lithium-ion batteries (LIBs) in portable electronics and electric vehicles (EVs), the end-of-life (EOL) LIBs are projected to reach 1336 GWh by 2040 under the sustainable development scenario. Proper recycling is urgently needed to minimize the release of hazardous waste and reduce mining activities by reintroducing critical minerals into the supply chain. Lithium nickel manganese cobalt oxide (LiNi x Mn y Co z O 2 , NMCs) cathodes have become dominant in the LIB market, especially with the increasing production of EVs, which are also the most valuable components in EOL LIBs. Unlike pyrometallurgical and/or hydrometallurgical methods, which convert spent NMCs into metals or metal compounds, direct recycling technologies aim to maximize the value of spent cathodes by restoring their degraded structure and composition. Furthermore, this review summarizes direct recycling methods for NMC cathodes published in the last decade and provides insights into the challenges and future development of direct recycling techniques.

Cathode↗

Palm oil deoxygenation with glycerol as a hydrogen donor for renewable fuel production using nickel-molybdenum catalysts: The effect of support

Palm oil, one of the most widely used vegetable oils, offers significant potential as a sustainable feedstock for biofuel production. This study explores the deoxygenation of palm oil using glycerol as a hydrogen donor, with nickel-molybdenum (NiMo) catalysts supported on commercial alumina (Al 2 O 3 ), and zeolite (HZSM-5) comparing with self-prepared zirconia (ZrO 2 ). The catalysts were synthesized via incipient wetness impregnation and evaluated for their performance in biofuel production. NiMo/Al 2 O 3 exhibited the lowest oxygen removal efficiency (68.5 %), while NiMo/HZSM-5 achieved a higher oxygen removal (74.3 %) but also demonstrated the highest coke formation. The type of support material influenced the resulting biofuel range, with NiMo/HZSM-5 and NiMo/ZrO 2 favoring jet fuel production, whereas NiMo/Al 2 O 3 was more suitable for diesel production. Notably, NiMo/ZrO 2 exhibited the highest performance in palm oil deoxygenation while minimizing coke formation. These findings highlight NiMo/ZrO 2 as a promising catalyst for efficient and stable biofuel production, with the support material significantly influencing product yield and fuel quality.

36 MATERIALS SCIENCE↗

Nickel-rich, volatile depleted iron meteorites: Relationships and formation processes

Ungrouped iron meteorites Tishomingo, Willow Grove, and Chinga, and group IVB iron meteorites, are Ni-rich. Similarities include enrichments of 10–100 × CI for some refractory siderophile elements, and equivalent depletions in more volatile siderophile elements. Superimposed on the overall enrichment/depletion trend, certain siderophile elements (P, W, Fe, Mo) are depleted relative to elements of similar volatility. All three ungrouped irons derive from parent bodies formed in the early Solar System. Willow Grove and Chinga are characterized by cosmic ray exposure corrected 182 W/ 184 W consistent with metal-silicate segregation on their parent bodies within 1–3 Myr of Solar System formation, within the age range determined for segregation of magmatic iron meteorite parent bodies, including group IVB irons. Tishomingo is characterized by a younger model age 4–5 Myr subsequent to Solar System formation, reflecting either late stage melting resulting from 26 Al decay, or an impact resetting. The discovery of stishovite in Tishomingo, indicating exposure to a minimum shock pressure of 8–9 GPa, is consistent with the latter. Stishovite in Tishomingo and chromite included in troilite-daubréelite in IVB irons allows oxygen isotopic composition comparison between these meteorites. Different mass independent oxygen isotopic compositions of IVB irons and Tishomingo indicate genetically distinct parent bodies. By contrast, mass independent Mo isotopic compositions overlap within analytical uncertainties, indicating a similar, carbonaceous chondrite (CC) type genetic heritage. Molybdenum and 183 W isotopic data for Chinga and Willow Grove indicate derivation from CC type parent bodies. Willow Grove shares Mo and 183 W isotopic compositions with the Ni-rich South Byron Trio (SBT) grouplet and the Milton pallasite. These Ni-rich meteorites likely formed in the same general nebular environment as other CC planetesimals, likely the outer Solar System. Highly siderophile element (HSE) abundances of Willow Grove and Tishomingo are similar to some IVB meteorites, consistent with formation by moderate degrees of fractional crystallization from initial metallic melts with low S and P, and modestly fractionated HSE. The comparable HSE abundances of Tishomingo and Willow Grove to some IVB irons, yet substantially higher Ni concentrations, indicate formation on parent bodies with lower bulk HSE abundances or HSE concentration in proportionally smaller volumes of metal. HSE abundances in Chinga are considerably lower than in IVB irons, highly fractionated, and processes responsible for these remain elusive. For IVB irons and these ungrouped irons, high temperature condensation likely dominated the enrichment and depletion of the refractory and volatile siderophile elements, respectively. Parent body degassing may have also played a role. Relative depletion of volatile siderophile elements is not, however, a universal feature of high-Ni meteorites. The SBT and Milton pallasite are Ni-rich, but less depleted in the more volatile siderophile elements. Nickel enrichment was likely driven by oxidation of Fe metal during parent body accretion or core segregation. Oxidation of the Tishomingo and Willow Grove parent bodies may have occurred at ~ IW + 1, indicated by relative Mo and W depletions due to metal/water reaction during differentiation. Late-stage reduction, indicated by the presence of Cr-bearing sulfides in Tishomingo and IVB irons, may have resulted from exhaustion of the oxidant.

36 MATERIALS SCIENCE↗

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↗