Heterogeneous Nucleation Drives Particle Size Segregation in Sequential Ozone and Nitrate Radical Oxidation of Catechol
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54 ENVIRONMENTAL SCIENCES↗
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Results for “Segregation”
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Diffuse Interface Modeling of Grain Boundary Segregation in Metallic Systems.
Abstract not provided.
Abdeljawad, Fadi F.↗
Segregation of Impurities in Metallic Lithium Through Melt Settling
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Engineering, Materials science, Energy↗
Categorization and Segregation of Transuranic (TRU) Wastes Generated from the Californium-252 Processing Operations at the Point of Generation
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Hylton, Tom↗
Coupled effect of Cr and Al on interactions between a prismatic interstitial dislocation loop and an edge dislocation line in Fe-Cr-Al alloy
Segregation of alloying elements to a prismatic dislocation loop under irradiation is an important phenomenon in understanding the role of loops in radiation effects in alloys. In this work, various segregation sequences of Cr and Al atoms to a $\langle$100$\rangle$ and a 1/2 $\langle$111$\rangle$ prismatic dislocation loop in a Fe-Cr-Al alloy are explored using molecular dynamics method and ab initio energy calculation. Here, the results reveal that Cr can readily segregate to the loops while Al atoms cannot by themselves, but the segregated Cr atoms are able to promote Al segregation at the loops, defined as a coupled segregation of Cr and Al. After interacting with Cr and Al, a previously mobile 1/2 $\langle$111$\rangle$ loop becomes sessile. Al segregation through the coupled segregation process can further affect the pinning behavior of a dislocation loop to an edge dislocation motion. By varying the Al fraction in the segregated solutes, a nonlinear dependence of the pinning effect on dislocation motion is determined. At lower fractions, the pinning strength increases with the increasing Al fraction until Al fraction reaches a critical value of about 19%, above which the pinning strength decreases with further increase of Al fraction. All these results suggest that, in addition to the effect of Al on the surface resistance to oxidation, Al effect on the dislocation loop behavior is important to optimize the composition of Fe-Cr-Al alloys for their applications in accident tolerant fuel concepts.
36 MATERIALS SCIENCE↗
Chemical banding revealed by chemical etching in a cold-rolled metastable stainless steel
The current work describes the metallographic characterization of the initial microstructure of a cold rolled precipitation hardening semi-austenitic stainless steel (12Cr–9Ni–4Mo–2Cu–1Ti, in wt.%). The use of the Lichtenegger and Blöch (L–B) color etching solution has been shown to reveal not only the phases present in the microstructure, but also the existence of chemical banding along the rolling direction. The L–B reagent has been found to color the microstructure in bands depending on what alloying elements have segregated to each band. Two-dimensional electron probe microanalysis (EPMA) maps have shown that Ni, Cu and Ti segregate together in the bands, while Cr has an opposite behavior. Mo has a mixed segregation behavior although much weaker than the other elements and more prompt to segregate like Ni does. A direct comparison of light optical micrographs with the EPMA maps of the same area of the microstructure has enable to establish a direct relationship between the alloying element band concentration and the resulting etching color contrast obtained with the L–B reagent. Thermodynamic calculations predict that solidification in this steel takes place with ferrite as the primary phase. Equilibrium partitioning coefficient calculations seem to support the observed segregation patterns. - Highlights: • A cold rolled metastable stainless steel has been characterized thoroughly. • EPMA shows that Ni, Cu and Ti segregate together; Cr in an opposite way. • L–B color etching is sensitive to the segregation of these chemical elements. • This chemical banding has been reduced by applying a homogenization heat treatment. • Partitioning coefficient calculations agree with the observed segregation patterns.
36 MATERIALS SCIENCE↗
Understanding the influence of boron in additively manufactured GammaPrint®-700 CoNi-based superalloy
Boron is commonly added to superalloys in small amounts to enhance creep resistance, but can lead to cracking at high concentrations, especially during the additive manufacturing process. Two variants of CoNi-based GammaPrint®-700 superalloy with different B contents (0.08 at% vs 0.16 at%) were printed via laser powder bed fusion (LPBF) with the same printing parameters, with only the high B alloy exhibiting solidification cracking. Atom probe tomography (APT) revealed stronger segregation behaviors in the high B alloy compared to the low B alloy at both the inter-dendritic regions and grain boundaries (GBs). The segregation behavior at inter-dendritic regions was well captured with Scheil simulation and can correlate with the existing cracking susceptibility index (CSI) on cracking tendencies, although high angle GBs are where cracking occurs according to electron backscatter diffraction (EBSD) measurements. Additionally, the extent of GB segregation was compared between the high B and low B alloy. Higher B additions led to significantly more GB B segregation in the high B alloy compared to the low B alloy. Further, for the high B alloy, the cracked region of one GB exhibited higher levels of B compared to the uncracked region of the same GB. However, much higher B contents were also found in two other uncracked GBs in the high B alloy, which demonstrates that higher GB B concentrations are not fully responsible for the cracking. A much larger variance in GB B segregation content was found in the high B alloy compared to the low B alloy. These phenomena were explained with a solidification model with the GB segregation content expressed explicitly by a modified Langmuir-McLean equation. This model linked the GB segregation content with solidification undercooling, which can be used as quantitative cracking criteria for future builds.
36 MATERIALS SCIENCE↗
Spectrum of embrittling potencies and relation to properties of symmetric-tilt grain boundaries
Grain boundaries in metallic materials can exist in a wide range of stable and metastable structures. In addition, the properties of a grain boundary may be altered through solute segregation. In this work, we present a formulation that combines the spectrum of embrittling potencies associated with solute segregation with site-occupancy statistics. As a prototype problem, we illustrate the relation between segregation and embrittlement in the case of S segregation to grain boundaries in Ni. To obtain a population of site segregation energies, we perform molecular statics calculations on 378 different symmetric-tilt grain boundaries and their free surface equivalents, using an embedded-atom method interatomic potential developed specifically for studying embrittlement. Our results show that it is important to consider both the energies associated with embrittlement and the probability of occupancy to describe the general embrittling nature of a grain boundary. When analyzed in isolation, certain grain boundaries show large embrittling potencies; however, that effect is diminished when the probability of S segregation to that grain boundary is considered within a polycrystal. We propose a new quantity, the embrittling estimator, which not only categorizes grain boundaries as embrittling or strengthening, but also considers site occupancy probabilities, so that the embrittlement behavior of grain boundaries within a network of grain boundaries can be compared. Finally, we examine the relationship between embrittlement behavior and innate grain boundary properties, such as the free volume, and find statistical evidence that the complex nature of embrittlement cannot be explained by linear correlations with excess volumes or energies. Ultimately, this combined approach provides a theoretical tool to assist grain boundary engineering of metastable alloys.
36 MATERIALS SCIENCE↗
Effect of microalloying additions on microstructural evolution and thermal stability in cast Al-Ni alloys
Enhancement of thermal stability in Al-Ni alloys through microalloying with slow-diffusing elements, specifically Zr, has been previously reported which is attributed to Zr segregation at the Al/Al 3 Ni interface. In this study, we explore the influence of microalloying Al-Ni alloys with Zr, Ti, V, and Fe on microstructural evolution, hardness, and electrical and thermal conductivity across a range of heat-treatment temperatures from 300 to 450 °C. The distribution of microalloying elements and precipitates after heat treatment is characterized using atom probe tomography (APT). Our investigation confirms Zr segregation to the Al/Al 3 Ni interface, while similar interfacial segregation is absent with the addition of Ti, V, and Fe. Additionally, our analysis of the Al 3 Ni microfiber morphology reveals that their coarsening and spheroidization rates are similar with and without interfacial segregation; thus, retaining the fiber reinforcement through interfacial segregation of slow diffusing elements may not be an effective strategy. Precipitation of L1 2 nanoparticles was found to be the dominant mechanism affecting enhanced hardness and electrical conductivity in Al-Ni-Zr alloys, attributed to precipitation strengthening and solute depletion, respectively. Similar precipitation was not observed for additions of Ti, V, and Fe following heat treatment. We provide a thermodynamic explanation for this limitation. Furthermore, the findings of this study suggest that an effective approach for designing Al-Ni alloys should involve prioritizing microalloying elements to maximize L1 2 precipitation and minimize solute content in the FCC-Al matrix post heat treatment, rather than focusing on Al/Al3Ni interfacial segregation.
36 MATERIALS SCIENCE↗
A comparative study of quantitative microsegregation analyses performed during the solidification of the Ni-base superalloy CMSX-10
Quantitative microsegregation analyses were systematically carried out during the solidification of the Ni-base superalloy CMSX-10 to clarify the methodological effect on the quantification of microsegregation and to fully understand the solidification microstructure. Three experimental techniques, namely, mushy zone quenching (MZQ), planar directional solidification followed by quenching (PDSQ), and random sampling (RS), were implemented for the analysis of microsegregation tendency and the magnitude of solute elements by electron probe microanalysis. The microprobe data and the calculation results of the diffusion field ahead of the solid/liquid (S/L) interface of PDSQ samples revealed that the liquid composition at the S/L interface is significantly influenced by quenching. By applying the PDSQ technique, it was also found that the partition coefficients of all solute elements do not change appreciably during the solidification of primary γ. All three techniques could reasonably predict the segregation behavior of most solute elements. Nevertheless, the RS approach has a tendency to overestimate the magnitude of segregation for most solute elements when compared to the MZQ and PDSQ techniques. Moreover, the segregation direction of Cr and Mo predicted by the RS approach was found to be opposite from the results obtained by the MZQ and PDSQ techniques. This conflicting segregation behavior of Cr and Mo was discussed intensively. It was shown that the formation of Cr-rich areas near the γ/γ′ eutectic in various Ni-base superalloys, including the CMSX-10 alloy, could be successfully explained by the results of microprobe analysis performed on a sample quenched during the planar directional solidification of γ/γ′ eutectic. - Highlights: • Methodological effect on the quantification of microsegregation was clarified. • The liquid composition at the S/L interface was influenced by quenching. • The segregation direction of Cr varied depending on the experimental techniques. • Cr and Mo segregation in Ni-base superalloys was fully understood.
36 MATERIALS SCIENCE↗
New technology for recovering residual metals from nonmetallic fractions of waste printed circuit boards
Highlights: • Vibrated gas-solid fluidized bed can recycle residual metals from WPCBs. • Glass fibers have bad effect on vibrated gas-solid fluidized bed segregation. • Each size fraction has its own optimum segregation parameters. • Fine size fraction has the worst segregation efficiency. - Abstract: Recycling of waste printed circuit boards is important for environmental protection and sustainable resource utilization. Corona electrostatic separation has been widely used to recycle metals from waste printed circuit boards, but it has poor separation efficiency for finer sized fractions. In this study, a new process of vibrated gas-solid fluidized bed was used to recycle residual metals from nonmetallic fractions, which were treated using the corona electrostatic separation technology. The effects of three main parameters, i.e., vibration frequency, superficial air flow velocity, and fluidizing time on gravity segregation, were investigated using a vibrating gas-solid fluidized bed. Each size fraction had its own optimum parameters. Corresponding to their optimal segregation performance, the products from each experiment were analyzed using an X-ray fluorescence (XRF) and a scanning electron microscope (SEM) equipped with an energy dispersive spectrometer (EDS). From the results, it can be seen that the metal recoveries of −1 + 0.5 mm, −0.5 + 0.25 mm, and −0.25 mm size fractions were 86.39%, 82.22% and 76.63%, respectively. After separation, each metal content in the −1 + 0.5 or −0.5 + 0.25 mm size fraction reduced to 1% or less, while the Fe and Cu contents are up to 2.57% and 1.50%, respectively, in the −0.25 mm size fraction. Images of the nonmetallic fractions with a size of −0.25 mm indicated that a considerable amount of clavate glass fibers existed in these nonmetallic fractions, which may explain why fine particles had the poorest segregation performance.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Grain boundary phase transformations in PtAu and relevance to thermal stabilization of bulk nanocrystalline metals
There has recently been a great deal of interest in employing immiscible solutes to stabilize nanocrystalline microstructures. Existing modeling efforts largely rely on mesoscale Monte Carlo approaches that employ a simplified model of the microstructure and result in highly homogeneous segregation to grain boundaries. However, there is ample evidence from experimental and modeling studies that demonstrates segregation to grain boundaries is highly non-uniform and sensitive to boundary character. This work employs a realistic nanocrystalline microstructure with experimentally relevant global solute concentrations to illustrate inhomogeneous boundary segregation. Furthermore, experiments quantifying segregation in thin films are reported that corroborate the prediction that grain boundary segregation is highly inhomogeneous. In addition to grain boundary structure modifying the degree of segregation, the existence of a phase transformation between low and high solute content grain boundaries is predicted. In order to conduct this study, new embedded atom method interatomic potentials are developed for Pt, Au, and the PtAu binary alloy.
36 MATERIALS SCIENCE↗
Monte Carlo simulations of Cu/Ni–Si–Mn co-precipitation in duplex stainless steels
First-Passage Kinetic Monte Carlo (FPKMC) simulations of species migration in duplex stainless steels were performed in order to establish relationships between alloy content, segregation behavior, and the formation of Ni-Si-Mn rich particles in cast duplex stainless steels during thermal aging. The Ni-Si-Mn-rich second phase forms after extended aging at reactor operating temperatures and degrades alloy properties. Simulations of Ni-Si-Mn cluster formation were validated through comparison with experimental results obtained through Atom Probe Tomography (APT) on similar alloy compositions, identifying several trends. First, Cu promotes the formation of Ni-Si-Mn clusters, but only when Ni or Mn prefer segregation to the surface of Cu particles; without the segregation of these species, the critical composition for the clusters to form was not achieved. Second, the width of precipitate-denuded zones near ?/d interfaces increases with decreasing Cu content. This finding was in strong agreement with APT results, further validating our model. Finally, our model predicts that Ni-Si-Mn cluster formation will be the most extensive when the Si:Mn ratio is approximately 1:1 and the least extensive when one of these key elements is less concentrated (Mn = 0.5 at.% or Si = 0.5 at.%). The implications of these results on how to improve alloy properties are discussed.
Cu co-precipitation, Atom probe tomography (APT), ↗
Utilizing machine learning to predict tensile ductility and yield strength of CoNiV-based multi-principal elements alloys
This study explores the use of machine learning (ML) as a computational tool to accelerate the design of multi-principal element alloys (MPEAs) with improved tensile elongation. An ML model was trained using available experimental data from the literature along with theoretically derived features to predict yield strength (YS) and ductility. A subset of ML-predicted compositions—CoNiVFe, CoNiVTi, CoNiVTiFe, and CoCrNiVTi—was synthesized and evaluated through tensile testing. The ML model underpredicted YS by approximately 20–30 % and overpredicted ductility by 60–70 % for Ti-containing alloys. Microstructural analysis revealed that Ti segregation at interdendritic regions contributed to early fracture, leading to discrepancies in ductility predictions. Ti segregation at these regions likely drives the increased YS due to segregation strengthening. In contrast, the CoNiVFe alloy showed good agreement with both experimental YS and elongation, with prediction errors of ∼10.2 % and ∼20.7 %, respectively. Microstructural characterization revealed minimal segregation in this alloy, suggesting that the ML model can reliably predict the properties of alloys with little to no segregation. These findings highlight the capability of ML in predicting YS with good accuracy but underscore its limitations in capturing defect-driven failure mechanisms such as segregation-induced embrittlement.
36 MATERIALS SCIENCE↗
Characterization and Modeling of Grain Boundary Chemistry Evolution in Ferritic Steels under Irradiation
Ferritic/martensitic (FM) steels such as HT-9, T-91 and NF12 with chromium concentrations in the range of 9-12 at.% Cr and high Cr ferritic steels (oxide dispersion strengthened steels with 12-18% Cr) are receiving increasing attention for advanced nuclear applications, e.g. cladding and duct materials for sodium fast reactors, pressure vessels in Generation IV reactors and first wall structures in fusion reactors, thanks to their advantages over austenitic alloys. Predicting the behavior of these alloys under radiation is an essential step towards the use of these alloys. Several radiation-induced phenomena need to be taken into account, including phase separation, solute clustering, and radiation-induced segregation or depletion (RIS) to point defect sinks. RIS at grain boundaries has raised significant interest because of its role in irradiation assisted stress corrosion cracking (IASCC) and corrosion of structural materials. Numerous observations of RIS have been reported on austenitic stainless steels where it is generally found that Cr depletes at grain boundaries, consistently with Cr atoms being oversized in the fcc Fe matrix. While FM and ferritic steels are also subject to RIS at grain boundaries, unlike austenitic steels, the behavior of Cr is less clear with significant scatter and no clear dependency on irradiation condition or alloy type. In addition to the lack of conclusive experimental evidence regarding RIS in F-M alloys, there have been relatively few efforts at modeling RIS behavior in these alloys. The need for predictability of materials behavior and mitigation routes for IASCC requires elucidating the origin of the variable Cr behavior. A systematic detailed high-resolution structural and chemical characterization approach was applied to ion-implanted and neutron-irradiated model Fe-Cr alloys containing from 3 to 18 at.% Cr. Atom probe tomography analyses of the microstructures revealed slight Cr clustering and segregation to dislocations and grain boundaries in the ion-irradiated alloys. More significant segregation was observed in the neutron irradiated alloys. For the more concentrated alloys, irradiation did not affect existing Cr segregation to grain boundaries and segregation to dislocation loops was not observed perhaps due to a change in the dislocation loop structure with increasing Cr concentration. Precipitation of α’ was observed in the neutron irradiated alloys containing over 9 at.% Cr. However ion irradiation appears to suppress the precipitation process. Initial low dose ion irradiation experiments strongly suggest a cascade recoil effect. The systematic analysis of grain boundary orientation on Cr segregation was significantly challenged by carbon contamination during ion irradiation or by existing carbon and therefore carbide formation at grain boundaries (sensitization). The combination of the proposed systematic experimental approach with atomistic modeling of diffusion processes directly addresses the programmatic need for developing and benchmarking predictive models for material degradation taking into account atomistic kinetics parameters
36 MATERIALS SCIENCE↗
Grain boundary engineering to control the discontinuous precipitation in multicomponent U10Mo alloy
Grain boundaries in metallic alloys often play a crucial role, not only in determining the mechanical properties or thermal stability of alloys, but also in dictating the phase transformation kinetics during thermomechanical processing. We demonstrate that locally stabilized structure and compositional segregation at grain boundaries—“grain boundary complexions”—in a complex multicomponent alloy can be modified to influence the kinetics of cellular transformation during subsequent thermomechanical processing. Using aberration-corrected scanning transmission electron microscopy and atom probe tomography analysis of a metallic nuclear fuel highly relevant to worldwide nuclear non-proliferation efforts —uranium-10 wt% molybdenum (U-10Mo) alloy, new evidence for the existence of grain boundary complexion is provided. We then modified the concentration of impurities dissolved in Υ-UMo grain interiors and/or segregated to Υ-UMo grain boundaries by changing the homogenization treatment, and these effects were used used to retard the kinetics of cellular transformation during subsequent sub-eutectoid annealing in this U-10-Mo alloy during sub-eutectoid annealing. Thus, this work provided insights on tailoring the final microstructure of the U-10Mo alloy, which can potentially improve the irradiation performance of this important class of alloy fuels.
Devaraj, Arun (ORCID:0000000313146212)↗
Mechanism of Macrosegregation Formation in Continuous Casting Slab: A Numerical Simulation Study
Solidified shell bulging is supposed to be the main reason for slab center segregation, while the influence of thermal shrinkage rarely has been considered. In this article, a thermal shrinkage model coupled with the multiphase solidification model is developed to investigate the effect of the thermal shrinkage, solidification shrinkage, grain sedimentation, and thermal flow on solute transport in the continuous casting slab. In this model, the initial equiaxed grains contract freely with the temperature decrease, while the coherent equiaxed grains and columnar phase move directionally toward the slab surface. The results demonstrate that the center positive segregation accompanied by negative segregation in the periphery zone is mainly caused by thermal shrinkage. During the solidification process, liquid phase first transports toward the slab surface to compensate for thermal shrinkage, which is similar to the case considering solidification shrinkage, and then it moves opposite to the slab center near the solidification end. It is attributed to the sharp decrease of center temperature and the intensive contract of solid phase, which cause the enriched liquid to be squeezed out. With the effect of grain sedimentation and thermal flow, the negative segregation at the external arc side (zone A1) and the positive segregation near the columnar-to-equiaxed transition at the inner arc side (position B1) come into being. Besides, it is found that the grain sedimentation and thermal flow only influence solute transport before equiaxed grains impinge with each other, while the solidification and thermal shrinkage still affect solute redistribution in the later stage.
36 MATERIALS SCIENCE↗
Local atomic environment analysis of short and long-range solute-solute interactions in a symmetric tilt grain boundary
We develop an efficient molecular-statics algorithm for predicting local solute-solute interaction effects on grain-boundary segregation. This algorithm is applied to the segregation and interaction of Ni and Cu solutes in a Σ9 (221) symmetric tilt grain boundary in Ag. It is found that the strength of interaction between two solutes directly correlates with the change of average segregation energy in the local atomic environment of a fixed grain-boundary solute. It is shown that local interaction effects at grain boundaries can be either attractive or repulsive wherein long-range attractive effects increase the propensity for solute cluster nucleation. This study underscores the atomic nature of grain-boundary solute segregation and provides a tool that could yield meaningful insight into heterogeneous solute segregation phenomena in polycrystalline alloys beyond their dilute limit.
36 MATERIALS SCIENCE↗