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

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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Experimental Investigation of Uranium Volatility during Vapor Condensation

The predictive models that describe the fate and transport of radioactive materials in the atmosphere following a nuclear incident (explosion or reactor accident) assume that uranium-bearing particulates would attain chemical equilibrium during vapor condensation. Here, we show that kinetically driven processes in a system of rapidly decreasing temperature can result in substantial deviations from chemical equilibrium. This can cause uranium to condense out in oxidation states (e.g., UO 3 vs UO 2 ) that have different vapor pressures, significantly affecting uranium transport. To demonstrate this, we synthesized uranium oxide nanoparticles using a flow reactor under controlled conditions of temperature, pressure, and oxygen concentration. The atomized chemical reactants passing through an inductively coupled plasma cool from ~5000 to 1000 K within milliseconds and form nanoparticles inside a flow reactor. The ex situ analysis of particulates by transmission electron microscopy revealed 2–10 nm crystallites of fcc-UO 2 or α-UO 3 depending on the amount of oxygen in the system. α-UO 3 is the least thermodynamically preferred polymorph of UO 3 . The absence of stable uranium oxides with intermediate stoichiometries (e.g., U 3 O 8 ) and sensitivity of the uranium oxidation states to local redox conditions highlight the importance of in situ measurements at high temperatures. Therefore, we developed a laser-based diagnostic to detect uranium oxide particles as they are formed inside the flow reactor. Our in situ measurements allowed us to quantify the changes in the number densities of the uranium oxide nanoparticles (e.g., UO 3 ) as a function of oxygen gas concentration. Our results indicate that uranium can prefer to be in metastable crystal forms (i.e., α-UO 3 ) that have higher vapor pressures than the refractory form (i.e., UO 2 ) depending on the oxygen abundance in the surrounding environment. This demonstrates that the equilibrium processes may not dominate during rapid condensation processes, and thus kinetic models are required to fully describe uranium transport subsequent to nuclear incidents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Trace Element Analyses of Micron-Size Particles and Statistical Determination of Minimum Detection Limits

Savannah River National Laboratory (SRNL) has developed expertise in producing homogeneous, ca. 1 m-diameter spherical particles of mixed-element components, wherein dopants can be varied from a trace constituent (ppm) to wt.% concentrations. The samples used for this work are nickel-doped cerium oxide microspheres produced by SRNL. They were initially selected as analogs for plutonium-doped uranium oxide particles and analyzed as part of a larger study to evaluate whether electron probe microanalyzers (EPMA) can be used to characterize nuclear materials as an alternative or complementary method to mass spectrometers. The five samples used in this study contained nominal compositions of 0, 0.004, 0.04, 0.4 and 4 wt.% Ni. They were analyzed by both an Agilent 7900 Q-ICP-MS at SRNL and the JEOL JXA8530F Plus EPMA at the University of Minnesota. In addition to EPMA results (calibrated with high-precision Q-ICP-MS analyses) suggesting that the EPMA could address outstanding nuclear material characterization needs, these samples 1) showcase the ability of the EPMA to quantify not just trace concentrations, but trace concentrations in microparticles (1 m diameter, Fig. 1), and 2) offer a unique opportunity to evaluate the methodology for assessing the minimum detection limits of EPMA analyses.

McSwiggen, Peter [JEOL USA, 11 Dearborn Road, Peab↗
DOE OSTI2020

In-situ synthesis of oxides by reactive process atmospheres during L-PBF of stainless steel

Traditionally, reactive gases such as oxygen (O 2 ) and carbon dioxide (CO 2 ) have been avoided during laser powder bed fusion (L-PBF) of metals and alloys based on the notion that it may lead to defect formation and poor properties. Here, in this work, we show that instead, these gases can be used to form sub-μm-sized oxide particles in-situ during the L-PBF process in an Fe-Cr-Al-Ti stainless steel and lead to improved room temperature and high-temperature mechanical properties. We manufactured cube samples using pure Ar and various reactive gas atmospheres, namely an O 2 /Argon (Ar) mixture containing 0.2 % O 2 and CO 2 /Ar mixtures containing up to 100 % CO 2 . Co-axial measurements of infrared radiation emitted from the melt pool showed correlation to the presence of O 2 or CO 2 in the gas mixture. Builds produced under CO 2 -containing atmosphere contained complex oxides with an average diameter of ~40 nm, an Al-rich core and a Ti-rich shell. Due to the high cooling rates typical to L-PBF, agglomeration of oxides and slag formation on the surface of the samples could almost be entirely avoided. Compression tests at temperatures up to 800 °C showed that the samples produced in 100 % CO 2 have about 20 % higher yield stress compared to samples produced in Ar. The paper concludes with a discussion of the formation mechanism of the observed oxides. Our results show that in-situ reactions during additive manufacturing processes are a promising pathway to the synthesis of particle-reinforced alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Characteristics of oxide-dispersion strengthened alloys produced by high-temperature severe deformation

This study is to explore an economically attractive and technically feasible processing method for oxide-nanoparticle strengthened alloys for fusion reactor application. Despite many scientific merits of the advanced oxide-dispersion strengthened (ODS) alloys, such as the nanostructured ferritic alloy (NFA) 14YWT, the only viable production path for a high-quality NFA is the high-power mechanical alloying process. This process is often a multi-day high-speed ball milling of alloy powder with a small quantity of yttria (Y 2 O 3 ) powder, followed by the milled-powder consolidation using extrusion or other methods and additional thermomechanical processing (TMP) for property control. This complex production path, including the low-temperature mechanical alloying in particular, has limited technical advancement toward the cost-effective and scale-up production of ODS alloy components. To overcome such a practical limitation, we proposed to explore alternative low-cost processing routes using traditional thermomechanical processing (TMP) method only. Further, a series of continuous TMP cycles, which were designed to impose high-temperature severe plastic deformation (HT-SPD) conditions to the consolidated powder mixtures, were applied to achieve the effective distribution of oxide particles in nanograin structure and thus desirable mechanical properties. Since the reduced-activation ferritic-martensitic (RAFM) alloy powders (Fe-10Cr and Fe-14Cr alloys with various Y contents) are available in our inventory, we focused to utilize the new solid-state synthesis approach for controlling oxide (oxygen source) dissolution and nanoscale clustering in nanograin structure in those alloys. A combination of powder consolidation at 900 °C and continuous thermomechanical activation at 600 °C yielded two essential ODS alloy microstructure contents–nanograin structure and nanoparticle distribution–and thus demonstrated a good combination of strength and ductility.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Zeta potential measurements of SiO 2 and TiO 2 particles in anionic and cationic surfactant solutions

Zeta potential measurements can provide valuable insights into colloidal stability and may reflect changes in the electrochemical double layer that influence electrocatalysis. In this study, we used zeta potential measurements to monitor and investigate the adsorption behavior of anionic sodium dodecyl sulfate (SDS), cationic dodecyl trimethyl ammonium bromide (DTAB), and cationic cetyl trimethyl ammonium bromide (CTAB) surfactants on SiO 2 and TiO 2 particles in DI water. The zeta potentials of SiO 2 and TiO 2 particles were measured as a function of particle concentration in 1.0 mM, 5.0 mM, and 10.0 mM surfactant solutions. Results indicate that there is no significant adsorption of DS - ions on SiO 2 particles across all SDS concentrations investigated in this study. The zeta potential of TiO 2 particles shifts from negative to positive as particle concentration increases at 1.0 mM SDS, indicating a decrease in DS - ions adsorption per TiO 2 particle. Adsorption plateaus at 5.0 mM SDS for all TiO 2 concentrations studied. In contrast, DTA + and CTA + ions showed clear adsorption on SiO 2 particles, but DTA + exhibited no apparent adsorption on TiO 2 particles. Interestingly, CTA + adsorption on TiO 2 was only evident at higher surfactant concentrations. This study presents a systematic investigation of zeta potential behavior as a function of particle and surfactant concentration, highlighting adsorption saturation and electrostatic reversal. Unlike prior work that was limited to single particle concentration measurements, our approach reveals how surfactant adsorption per particle decreases with increasing surface area. Despite the structural similarity between DTAB and CTAB, this study captured the different adsorption behaviors of both surfactants on SiO 2 and TiO 2 , emphasizing the role of the overall structure of the surfactant on surfactant adsorption behavior. These insights refine the interpretation of zeta potential data and advance understanding of surfactant adsorption on oxide particles. The insight provided in this study about surfactant adsorption on SiO 2 and TiO 2 particles could have important implications for the design of more effective colloidal and catalytic systems.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Achieving stable all-solid-state lithium-metal batteries by tuning the cathode-electrolyte interface and ionic/electronic transport within the cathode

All-solid-state batteries with sulfide electrolytes and high-nickel layered oxide cathodes attract much interest due to their high specific energy. However, their cycling performance is primarily influenced by the interface between the sulfide electrolyte and the high-Ni layered oxide particles, which requires the use of composite cathodes with high ionic and electronic conductivities to achieve a kinetically stable interface inside the cathode. Here, we apply Ti 2 O 3 particles to the high-Ni cathode LiNi 0.8 Co 0.1 Mn 0.1 O 2 (NCM811), where Ti 2 O 3 not only acts as an electronic conductor to provide a fast diffusion path for electrons in the composite cathode, but also absorbs the lattice oxygen released from NCM811 cathode during cycling, stabilizing the Li 6 PS 5 Cl/NCM811 interface and suppressing electrolyte oxidation. The as-modified cathode exhibits an initial specific capacity of 192 mAh g -1 and retains 166 mAh g -1 after 140 cycles at 0.1C rate with a good capacity retention of 86.5%. Furthermore, the composite cathode displays high rate capability even at 1C rate. By contrast, the unmodified Li 6 PS 5 Cl/NCM811 cathode shows poor cycling performance with only 130 mAh g -1 remaining after 130 cycles. This work provides a new direction for the design of cathodes for all-solid-state batteries that can deliver high specific energy with long cycle life.

25 ENERGY STORAGE↗
DOE OSTI2020

Rate-Dependent Aging Resulting from Fast Charging of Li-Ion Cells

The mass electrification of personal and service vehicles is reliant on the ability of battery packs to undergo extreme fast recharging. A central challenge is that the repeated exposure to high currents can trigger and/or accelerate mechanisms of performance degradation, such as lithium deposition, mechanical damage of active material particles, and impedance rise. Here, we investigate whether constraining high-rate charging to limited state-of-charge (SOC) ranges can mitigate these aging processes. Our experiments map the boundaries of lithium plating conditions, and also indicate that permanent losses of electrode capacity appear to be a function of cycle number, but not charging rate. Interestingly, we show that impedance rise appears to depend on charging rate alone, and not on the amount of charge passed at each cycle. This observation suggests that limiting fast charging to a narrow SOC range would only delay cell aging, but not fully prevent it from happening. We identify oxide-particle cracking as the likely mechanism for this impedance rise, suggesting that particle and electrode design are essential to enable fast charging. The findings of this work can inform the development of fast-charging protocols that are less damaging to cell health.

25 ENERGY STORAGE↗
DOE OSTI2022

Electrochemical Modeling and Experimental Verification of Lithiation Gradients in Oxide Cathodes of Lithium-Ion Cells

Lithiated nickel-cobalt-manganese oxides, such as NCM523, are used in the positive electrode (cathode) of Li-ion cells. Using operando X-ray diffraction profilometry, lithiation gradients in the cathode matrix can be observed and quantified by expansion into Legendre polynomials with time-dependent weights. These weights (referred to as gradients) increase in magnitude when electric current flows through the cell, decrease during potentiostatic hold and finally relax to zero when the current is interrupted during open circuit rest. Both physics-based electrochemical models and operando X-ray experiments suggest that the time constants for gradient growth and abatement are primarily determined by ionic diffusion in the oxide particles, which in turn depends on their lithium content. In contrast, the magnitude of gradients depends mainly on the applied current. The X-ray profilometry provides a way of directly probing the formation and disappearance of Li gradients across the cathode during fast cycling, which can help to diagnose the effects of material degradation in the cells.

25 ENERGY STORAGE↗
DOE OSTI2021

Operating Stresses and Their Effects on Degradation of LSM-Based SOFC Cathodes

The performance of solid oxides fuel cells (SOFCs) with four different Mn excess of lanthanum strontium manganite (LSM) -based cathodes were examined under different temperatures (1,000 °C, 900 °C), current densities (0, 380, and 760 mA cm -2 ), and cathode atmospheres (p O 2 )=0.1,0.15,0.21) for durations ranging from 58 to 1,008 h. Each yttria-stabilized zirconia (YSZ) electrolyte-supported “button” cell had a porous Ni/YSZ composite anode and a porous LSM/YSZ composite cathode. The cells’ output voltage versus time were recorded and electrochemical impedance spectroscopy (EIS) and linear sweep voltammetry (LSV) measurements were performed every 24 hours. The total area specific resistance (ASR) was calculated from these measurements. The values of ASR from both EIS and LSV were comparable between each other but lower than that from durability test. Distribution of relaxation times (DRT) analysis was performed to investigate the electrochemical processes and their corresponding relaxation frequencies as well as their attributions to the total ASR. The series resistance and parallel resistance that obtained from the equivalent circuit fit of the Nyquist plot were higher at low temperature and low p O 2 regardless of LSM compositions. The area of the peaks derived from DRT analysis increased with time during individual tests. The microstructures of the tested cells were examined using scanning electron microscopy and energy-dispersive x-ray spectroscopy (SEM/EDS). Manganese oxide particles were observed near the cathode-electrolyte interface after prolonged (1,008 h) testing in air of a cell with LSM of 11% manganese excess, and after a short test (58 h) under low oxygen (p O 2 = 0.10) in a cell with LSM of 5% manganese excess. However, the role of MnOx in cell degradation is still unknown.

08 HYDROGEN↗
DOE OSTI2024

Atomic Diffusivities of Yttrium, Titanium and Oxygen Calculated by Ab Initio Molecular Dynamics in Molten 316L Oxide-Dispersion-Strengthened Steel Fabricated via Additive Manufacturing

Oxide-dispersion-strengthened (ODS) steels have long been viewed as a prime solution for harsh environments. However, conventional manufacturing of ODS steels limits the final product geometry, is difficult to scale up to large components, and is expensive due to multiple highly involved, solid-state processing steps required. Additive manufacturing (AM) can directly incorporate dispersion elements (e.g., Y, Ti and O) during component fabrication, thus bypassing the need for an ODS steel supply chain, the scale-up challenges of powder processing routes, the buoyancy challenges associated with casting ODS steels, and the joining issues for net-shape component fabrication. In the AM process, the diffusion of the dispersion elements in the molten steel plays a key role in the precipitation of the oxide particles, thereby influencing the microstructure, thermal stability and high-temperature mechanical properties of the resulting ODS steels. In this work, the atomic diffusivities of Y, Ti, and O in molten 316L stainless steel (SS) as functions of temperature are determined by ab initio molecular dynamics simulations. The latest Vienna Ab initio Simulation Package (VASP) package that incorporates an on-the-fly machine learning force field for accelerated computation is used. At a constant temperature, the time-dependent coordinates of the target atoms in the molten 316L SS were analyzed in the form of mean square displacement in order to obtain diffusivity. The values of the diffusivity at multiple temperatures are then fitted to the Arrhenius form to determine the activation energy and the pre-exponential factor. Given the challenges in experimental measurement of atomic diffusivity at such high temperatures and correspondingly the lack of experimental data, this study provides important physical parameters for future modeling of the oxide precipitation kinetics during AM process.

Chemistry↗
DOE OSTI2025

Selective capture and recovery of uranium oxide colloids from aqueous soil suspensions using high gradient magnetic filtration

High Gradient Magnetic Filtration (HGMF) is a promising method for the selective capture and recovery of uranium oxide from surface soils. To date, however, magnetic filtration of uranium oxide has only been demonstrated at a proof-of-principle scale using relatively small filters (<5 cm 3 ) at low flowrates (<60 mL/min). Here, to explore the efficacy of magnetic filtration of uranium oxide at a larger scale, a newly designed HGMF apparatus that is more than an order of magnitude larger than our earlier filters (106 cm 3 ) was designed, fabricated, and tested at relatively high flowrates. Filtration experiments were performed using aqueous uranium oxide particle suspensions with Arizona Road Dust (ARD) as a soil simulant. At a flowrate of 125 mL/min, the apparatus’ uranium capture rate was exceptionally high (96 %), but selectivity was poor due to the high rate of capture for diamagnetic soil constituents (e.g., 77 % for silicon). All particles were captured at a lower rate when the flowrate was increased to 250 mL/min, but uranium selectivity was significantly increased due to the more substantial reduction in diamagnetic particle capture (i.e., capture rate of 77 % and 15 % for uranium and silicon, respectively). When backwashing the apparatus at the same flowrates used during filtration experiments, the rate of uranium recovery tended to be fairly low. Nevertheless, higher flowrates (1 L/min) and sonication were both shown to be highly effective methods of increasing uranium recovery. Magnetic field simulations were also performed to investigate potential optimizations to the design of the apparatus. These simulations showed that the intensity of the applied magnetic field could be increased by increasing the thickness of the steel magnetic housing. Additionally, stochastic trajectory simulations were performed to investigate the potential mechanisms of particle capture.

HGMF↗
DOE OSTI2020

Contaminant Transport Modeling for Technology Evaluation and Long-Term Monitoring in the Tims Branch Testbed, SC - 20343

Studies conducted at U.S. DOE sites have shown the presence of heavy metals, radionuclides, and volatile organic compounds in surface water, groundwater, and soil as a result of nuclear activity in the Cold War era. Since the 1990's, innovative cleanup methods have been implemented in the Tims Branch watershed at Savannah River Site (SRS) to limit the contaminant flux to the stream that have reduced the contaminant concentrations to acceptable regulatory levels in the dissolved phase. A tin-based treatment which effectively eliminated all local anthropogenic mercury inputs to this ecosystem resulted in a known step function addition of inert tin oxide particles which now serve as a potential tracer for sedimentation and particle transport processes in the stream. The long-term effectiveness of this and other remediation techniques and the potential for remobilization of adsorbed contaminant in sediment during extreme hydrologic conditions however remains unclear. It is therefore important to understand not only the fate and transport of dissolved contaminants, but also the movement of sediment and the relevant interactions with dissolved contaminant. To narrow this knowledge gap, a study is being conducted using the Tims Branch watershed as a stream-scale ecosystem test-bed to identify the primary transport processes of major contaminants of concern (such as mercury, nickel and uranium) with an emphasis on interactions with sediment transport. This involves the development of a fully distributed hydrologic watershed model of the Tims Branch watershed to predict streamflow under extreme weather conditions, as well as the development of a comprehensive contaminant transport model that can properly account for coupled contaminant and sediment transport. Review of relevant research reports and peer-reviewed journals revealed that aside from advection-dispersion transport of dissolved contaminants, adsorption and desorption with suspended solids and bed sediment also play an important role in the transport of those contaminants of concern. To develop the fully distributed hydrologic watershed model, the MIKE SHE 2-dimensional (2D) land surface/3D groundwater model that simulates surface/subsurface hydrologic processes (such as overland flow, evapotranspiration, and infiltration) was coupled with a 1D streamflow model that accounts for stream water hydraulics (such as hydraulic structures, cross-sections, and network). To model contaminant transport, the MIKE 11 streamflow component was coupled with the MIKE 11 AD module that simulates solute transport through advection and dispersion, and MIKE ECO Lab module that accounts for both sediment transport and interactions with dissolved contaminant. At this stage, the development and optimization of the fully distributed hydrologic model has been completed, achieving satisfactory statistical results between observed and predicted discharge as indicated by a root mean square error (RMSE) of 0.039 cms and a Nash-Sutcliffe efficiency coefficient (NSE) of 0.764. The ongoing development of the contaminant transport model has also yielded realistic results from preliminary tests. Results from this study are a key to evaluating the effectiveness of tin (II)-based mercury treatment of wetlands at the SRS site, and are also relevant to evaluating the potential of using this type of novel remediation technology in other mercury-contaminated stream systems. Knowledge acquired from this research will also support interpretation of historical data on the trends of contaminant concentration distribution in Tims Branch, particularly considering the effect of extreme hydrological events on the stream flow and pollutant transport. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Deformation and Fracture Behavior of Additively Manufactured 316L Stainless Steel

Tensile deformation and fracture behavior of an additively manufactured (AM) 316L stainless steel (SS) in the as-built, stress-relieved, and solution-annealed conditions was investigated using in situ tensile testing in a scanning electron microscope with an electron back scattering diffraction (SEM–EBSD) detector. Analyses were performed to discuss the characteristic deformation and fracture process of the fine-grained AM 316L SS with and without relaxation heat treatment. The as-built 316L showed the highest strength, and both post-build heat treatments lowered the strength of the alloy. Regardless of the post-build processing, the AM 316L SS showed overall higher strength but slightly lower ductility when compared to the wrought (WT) 316L SS. Analysis of EBSD data indicated that the characteristic microstructural features from AM, such as the complex and fine grain morphology, dislocation network, pores, and silicon-rich oxides, evolved and exerted various roles during the tensile deformation and fracture processes. Further, it was obvious that the interaction of dislocation slips with oxide particles and cavities (or pores) resulted in an accelerated cracking in AM 316L SS. Overall, however, their influence on mechanical behavior was limited, as the genuinely high ductility of 316L SS could help avoid any premature or brittle fracture.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Bubble formation in helium-implanted nanostructured ferritic alloys at elevated temperatures

Helium bubble formation was examined by scanning/transmission electron microscopy (S/TEM) in Fe-9/10Cr binary alloys and two dispersion strengthened nanostructured alloys (CNA3 and 14YWT containing 5–10 nm diameter carbide and oxide particles, respectively) after ex-situ and in-situ He implantation to ~10,000 appm at 500 to 900 °C. The combination of high-resolution STEM images and electron energy loss spectroscopy (EELS) revealed that the Y-Ti-O nanoparticles in 14YWT were uniformly distributed and exhibited a one-to-one relationship for bubble attachment to the nanoclusters. In the in-situ experiment at 900 °C, grain boundary cracking was severe in the Fe-10Cr model alloy, but not in the nanostructured alloys. From 500 to 900 °C, the bubble size generally increased with increasing irradiation temperature, while the bubble density decreased with increasing temperature. At the same temperatures, the bubble size in the implanted materials was in the order of Fe-9/10Cr > CNA3 > 14YWT, while the bubble density showed the opposite order. The observed bubble number densities for the nanostructured alloys are comparable to the nanoparticle density, suggesting that the nanoparticles in both alloys were effective in trapping He. Overall, our results indicate that very high He concentrations can be managed in nanostructured alloys by sequestering the helium into smaller bubbles (which leads to a lower volume swelling value) and to shield He from the grain boundaries. This can be attributed to the much higher sink strength associated with the nanoclusters or the He trapping ability between different types of nanoclusters.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Improving microstructures segmentation via pretraining with synthetic data

Image analysis of material microstructures through microscopy is an integral capability in the field of materials science. The topological and chemical information obtained through microscopy allow us to draw vital connections between material microstructures, properties, and processing. While scanning electron microscopy (SEM) is able to yield a considerable wealth of information interpretable by the intuition of experts, there has been considerable interest in using machine learning, convolutional neural networks (CNNs) in particular, for such image analysis task. Training CNNs for an image analysis task requires a large annotated dataset. However, in many materials science applications, obtaining a large annotated dataset is cost and labor intensive. In this work, we study the use of synthetic data to enlarge the available annotated experimental data of uranium oxide. We utilize a modified Potts model to simulate uranium oxide particles with morphologies similar to those observed experimentally. We then leverage an image-to-image translation model to synthesize the simulated particles as if they are acquired with SEM. Through this process, we obtain pairs of particle images and their corresponding SEM representations, which corresponds to pairs of annotations and images. Unlike previous works, we leverage synthetic data for pretraining a CNN model prior, and finetune that model further with experimental data. We experimentally demonstrate that using synthetic data as incremental learning process benefits the overall performance compared to training a model on combined synthetic and experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Graded microstructure and mechanical properties of spark plasma sintered Fe-Cr alloys

Developing graded microstructure and mechanical properties is critical for accelerating the design and optimization of structural materials for a wide range of applications. Here, in this study, Fe-Cr alloys were fabricated by spark plasma sintering (SPS) technique. The microstructure, microhardness, and tensile properties of the as-fabricated and thermally annealed variants were investigated. Graded grain structures were created in the as-fabricated cylinders along both axial and radial directions. Grain size was gradually reduced from the sample periphery to the center. Microhardness measurements reveal a gradual decrease of hardness towards the periphery of the samples. The as-fabricated Fe-Cr alloys show a desired combination of tensile strength and elongation, primarily due to the formation of a high density of oxides, voids, dislocations, and grain boundaries. After in-situ thermal annealing at 600 °C under 60 MPa for 2 h using SPS, the Fe-Cr alloys underwent minimal grain growth, and the graded grain structures were retained. The hardness was more uniformly distributed in the annealed variants, and the tensile strength was reduced with an increase in the total elongation, which is attributed to the dissolution of nano-sized oxide particles and the relief of the residual stress. This study demonstrates that SPS coupled with subsequent heat treatment can tailor the graded microstructure and control the mechanical properties of Fe-Cr alloys, showing potential applications in other alloy systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Helium interaction with solutes and impurities in neutron-irradiated nanostructured ferritic alloys: A first principles study

Density functional theory calculations are performed to explore the binding between He and alloying solutes, impurities, and transmutation products expected in neutron irradiated nanostructured ferritic alloys (NFAs), here 14YWT is taken as an example. Elements that exhibit significant binding (attraction) with an interstitial He are Y (binding energy = 0.46 eV), Mg (0.32), O (0.33), Ti (0.16), and C (0.15). Those that provide significant binding to a substitutional He are O (1.44), Y (1.24), N (0.73), H (0.56), Mg (0.52), Ti (0.34), Si (0.34), C (0.33), Al (0.32), Ni (0.26), Ta (0.23), and Mn (0.16). The presence of these elements in Fe matrix could reduce the transport of He towards oxide particles, dislocations, and internal boundaries, and could promote He bubble nucleation in the matrix. For convenience, we compile existing binding energy data of He with He n and He n V (He-vacancy) clusters. Dissociation pathway analysis reveals that, in general, the most likely dissociation of a He n V cluster is by a sequential emission of individual He atoms. Furthermore, larger bubbles are more prone to dissociation than smaller ones. In addition, we estimate the binding energy (segregation energy) of He in bulk Y 2 Ti 2 O 7 (YTO) single crystal, YTO/Fe interface, and YTO particle embedded in Fe, with respect to interstitial He in Fe, from existing formation energies of He in these structures. We also compile available data of He binding with Fe self-interstitial atom (SIA), SIA clusters, and edge and screw dislocations. Note that given the absence of DFT data, the binding with SIA clusters and dislocations are gathered from simulations with empirical potentials. Finally, the data presented in this paper is important to inform multiscale simulations of He bubble accumulation.

36 MATERIALS SCIENCE↗