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Results for “alloy oxidation”

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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Mesoporous nickel-iron-manganese-alloy based metal/metal oxide composite thick film catalysts

Selective alloy corrosion is used to synthesize a robust and ultrafine mesoporous NiFeMn-based metal/metal oxide oxygen evolving catalyst with ligament and pore sizes in the range of 10 nm and a BET surface area of 43 m2/g. As an oxygen evolving catalyst, the mesoporous catalyst exhibits high stability (>264 hours) at a high current density (500 mA/cm2) with a low overpotential (360 mV) using a moderate electrolyte concentration (1 M KOH). The catalyst is made from non-precious metals and its fabrication is straight forward and directly applicable to large-scale synthesis.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Understanding oxidation of Fe-Cr-Al alloys through explainable artificial intelligence

Abstract The oxidation resistance of FeCrAl based on alloying composition and oxidizing conditions is predicted using a combinatorial experimental and artificial intelligence approach. A neural network (NN) classification model was trained on the experimental FeCrAl dataset produced at GE Research. Furthermore, using the SHapley Additive exPlanations (SHAP) explainable artificial intelligence (XAI) tool, we explore how the NN can showcase further material insights that are unavailable directly from a black-box model. We report that high Al and Cr content forms protective oxide layer, while Mo in FeCrAl creates thick unprotective oxide scale that is vulnerable to spallation due to thermal expansion. Graphical abstract

Materials Science↗
DOE OSTI2024

Enhanced Mechanical Properties and Wear Resistance of FeCrAl Alloys at ~ 300°C and Higher Temperatures

Abstract Worldwide, light water reactors (LWRs) have been using zirconium (Zr)-based alloys for the cladding of the uranium dioxide fuel for more than 6 decades. Zr alloys oxidize rapidly in the presence of water and steam at temperatures > 450°C; therefore, they do not respond well to scenarios of loss of coolant accidents. There is a global effort by nuclear materials technologists to find more robust or stronger cladding materials for LWRs. One option is to use an iron-chromium-aluminum (FeCrAl) alloy since they have excellent resistance to high temperature oxidation and superior mechanical properties at LWR operation temperatures. Results show that (1) FeCrAl alloys have better mechanical properties than Zr alloy and are orders of magnitude more resistant to creep at temperatures higher than LWR normal operation conditions. (2) FeCrAl alloys have better resistance to fretting wear than Zr alloys at the normal operation conditions of LWRs.

Materials Science↗
DOE OSTI2021

Regeneration of Active Surface Alloys during Cyclic Oxidation and Reduction: Oxidation of H 2 on Pd/Ag(111)

The surface morphology and composition of a catalyst during excursions between oxidizing and reducing conditions can change substantially, especially in bimetallic alloys. Both thermodynamic and kinetic factors play a role in determining the properties of alloy surfaces where the active phase may be a metastable state. Previously, Ag oxide reduction was shown to be dramatically enhanced when Pd is on the surface; however, Pd is more stable when dissolved in Ag, raising the question as to whether a highly active Pd surface state will persist over multiple reaction cycles—a requirement for catalytic function. Experiments herein demonstrate that the enhanced chemical functionality due to the presence of Pd on the surface is retained, based on the enhanced rate of silver oxide reduction over multiple oxidation/reduction cycles for a Pd/Ag(111) model. Repeated oxidation and reduction promote PdAg alloying and reversible structural and compositional changes are detected using X-ray photoelectron spectroscopy. Furthermore, this study establishes that metastable phases can persist in reactive processes on surfaces, indicating their potential in heterogeneous catalysis.

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

Imaging and speciation of intracellular metallic implant debris using synchrotron-based X-ray fluorescence micro-spectroscopy: a study of two cases

Debris generated from total hip arthroplasty (THA) components made from metal alloys can cause, in some cases, inflammatory cell (e.g., macrophages) responses that lead to adverse local tissue reactions (ALTR) and implant failure. The lack of information on intracellular chemical alterations of metal debris has hindered the understanding of the pathogenesis of ALTR. The goal of this study was to characterize intracellular debris within macrophages using Synchrotron imaging and spectroscopy. We studied periprosthetic tissues of two retrieved THAs with (1) a metal-on-metal (MoM) articulation and (2) a metal-on-polyethylene (MoP) articulation exhibiting corrosion of the metal femoral head. The MoM-THA exhibited different valence states of chromium- and cobalt-containing debris, suggesting three different moieties: Cr 2 O 3 , CrPO 4 , and an alloy-oxide mixture. The findings further suggest that Cr 2 O 3 formed in the tribological interfaces of the implant, while CrPO 4 is a by-product of the phagocytosis process of cobalt alloy-containing debris. Titanium debris appeared to occur in a mixed crystalline/amorphous oxide state. It remains unclear if this chemical state results from the tribochemical processes at the implant surface or intracellular alterations. The MoP-THA specimen exhibited no intracellular particulate debris associated with macrohpages, indicating that the ALTR may be entirely triggered by metal ionic species in this case. A better understanding of in vivo chemical alteration of implant debris will aid in assessing the risk for ALTR during implant design and material choice. However, various techniques are needed to accurately determine the interaction between metal particles and the inta- and extra-cellular environment.

60 APPLIED LIFE SCIENCES↗
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 OSTI2020

Oxide dispersoid coherency of a ferritic-martensitic 12Cr oxide-dispersion-strengthened alloy under self-ion irradiation

Ferritic-martensitic oxide-dispersion-strengthened (ODS) alloy has shown excellent mechanical property and high radiation tolerance. However, the stability of dispersoids during displacive irradiation in the individual ferritic and martensitic phases is unclear. In this work, the correlation among dispersoid coherency, size, density, and matrix phase are studied in dual-phase 12Cr ODS after 100 peak displacements-per-atom (dpa) irradiation at 475°C, using 3.5 MeV Fe 2+ self-ions. The size and density changes of coherent and incoherent dispersoids were analyzed as a function of irradiation depth. The average dispersoid size decreased after irradiation in both phases, and the large incoherent dispersoids in the tempered martensite phase underwent a more dramatic change than those in the ferrite phase. The dispersoid density significantly increased in the ferrite phase within the irradiated region, mostly resulting in an increase in coherent dispersoid density. On the other hand, only a small change in density was observed in the tempered martensite phase for both coherent and incoherent dispersoids. This study shows that dispersoid evolution is dramatically different in ferrite and tempered martensite phases.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Oxidation Behavior of Candidate NiCr Alloys for Engine Exhaust Valves: Part I—Effect of Minor Alloying Elements

Oxidation-induced degradation of structural materials employed as exhaust valves within internal combustion engines (ICEs) will be a relevant life-limiting mechanism, in addition to creep and mechanical fatigue, due to ever-increasing severity of operating temperatures and pressures. Ni–Cr-based alloys, which form external chromia-based scales at the relevant operating temperatures are being considered as suitable candidate materials. Thermal cycling of these alloys in water vapor-containing atmospheres, such as those present during hydrocarbon fuel combustion within ICEs, can considerably influence their oxidation behavior. Here, the role of typical alloying additions such as Mn, Si, Al and Ti on the cyclic oxidation behavior of model NiCr–X (X = Mn,Si,Al,Ti) alloys exposed in dry air and air + 10% H 2 O at 800°C and 950°C was investigated. Combined additions of Mn and Si reduced scaling rates compared to binary Ni–22Cr alloys. The presence of water vapor possibly suppressed formation of NiMnCr spinel and thereby the Cr depletion in the alloy. Combined Al and Ti additions mainly resulted in accelerated oxidation kinetics due to the Ti doping of chromia scales. More porous external scales were observed in water vapor leading to a much deeper depth of nitridation in the Ni–22Cr–Al–Ti alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Compatibility of Zircaloy-4 in eutectic PbSn and PbBiSn liquid metals

Here, a novel nuclear fuel concept has been proposed, consisting of UO₂ particles suspended in a liquid metal alloy. To evaluate its feasibility, the compatibility of Zircaloy-4 cladding with candidate eutectic PbSn and PbBiSn alloys—as well as with pure Pb, Bi, and Sn—was investigated through 1000-hour exposures at 400 °C and 600 °C. Severe degradation of the Zircaloy-4 specimens was observed in eutectic PbSn at 600 °C, whereas oxidation and oxygen diffusion were evident after exposure at 400 °C. At 600 °C, the formation of Zr₃Fe precipitates at the oxide–alloy interface was identified in specimens exposed to Pb and PbBiSn. Thermodynamic analysis suggested that the observed intermetallic formation resulted from the destabilization of Laves phases due to oxygen ingress at elevated temperatures.

Bismuth↗
DOE OSTI2023

Magnetic contributions to corundum-eskolaite and corundum-hematite phase equilibria: A DFT cluster expansion study

Magnetic contributions have the potential to significantly influence predicted phase stability within alloy and mineral mixing phase diagrams, yet have been historically challenging to incorporate due to a significant increase to phase space sampling. Here, in this work, we employ a computational protocol that includes spin orientation as an additional configurational component within multi-component cluster expansions between magnetic and non-magnetic metal oxide alloys [calculated using density functional theory (DFT) and the generalized gradient approximation]. This approach was used to determine the effect of magnetic contributions to corundum-eskolaite and corundum-hematite phase equilibria from first principles. Two-component cluster expansions of the magnetic components of eskolaite and hematite were first performed showing the ability of this method to properly calculate their respective magnetic properties. Two-component cluster expansions were then performed for non-magnetic Al(III) and ferromagnetic Cr(III) and Fe(III), and phase diagrams were calculated for later comparison. Finally, a non-magnetic Al(III) and “up” and “down” magnetic configurations for anti-ferromagnetic Cr(III) and Fe(III) were performed. Magnetic contributions to the calculated phase diagram for the corundumeskolaite system were shown to be inconsequential but are vital for accurate determination of the corundum-hematite solvus.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Combinatorial screening of crystal structure in Ba-Sr-Mn-Ce perovskite oxides with ABO 3 stoichiometry

ABO 3 oxides with the perovskite-related structures are attracting significant interest due to their promising physical and chemical properties for many applications requiring tunable chemistry, including fuel cells, catalysis, and electrochemical water splitting. Here we report on the crystal structure of the entire family of perovskite oxides with ABO 3 stoichiometry, where A and B are Ba, Sr, Mn, Ce. Given the vast size of this chemically complex material system, exploration for stable perovskite-related structures with respect to its constituent elements and annealing temperature is performed by combinatorial pulsed laser deposition and spatially-resolved characterization of composition and structure. As a result of this high-throughput experimental study, we identify hexagonal perovskite-related polytypic transformation as a function of composition in the Ba 1-x Sr x MnO 3 oxides after annealing at different temperatures. Furthermore, a hexagonal perovskite-related polytype is observed in a narrow composition-temperature range of the Ba 1-x Sr x MnO 3 oxides. In contrast, a tetragonally-distorted perovskite is observed across a wider range of compositions and annealing temperatures in the Sr 1-x Ce x MnO 3 oxides. This structure stability is further enhanced along the Ba 1-x Sr x MnO 3 - Sr 1-x Ce x MnO 3 pseudo-binary tie-line at x=0.25 by increasing Ba-incorporation and annealing temperature. These results indicate that the BaCe x Mn 1-x O 3 - Sr 1-x Ce x MnO 3 pseudo-binary oxide alloys (solid solutions) with tetragonal perovskite structure and broad composition-temperature range of stability are promising candidates for thermochemical water splitting applications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Development of Industrial Scale Rare Earth Master Alloys from Their Native Oxides for Magnet Production

The objective of the project is to develop an energy-efficient, reduced cost, and single-step critical metal oxide reduction and alloying methodology for the production of NdFeB and SmCo magnets to facilitate the establishment of a sustainable domestic critical materials supply chain. The method consists of an immiscible molten salt flux layer and a higher density molten metal alloy pool (FeB or Co). The rare earth (RE) oxide and a reductant are added to the molten salt layer, where the reductant first strips the oxygen from the rare earth oxide. Subsequently, the separated RE metal diffuses into the molten metal pool below, creating a RE-saturated master alloy. Towards this end, thermodynamic calculations of the reactions between RE oxides, metallic reducing agent, and molten salt bath chemistry have been performed, and the ideal feeds and conditions for extraction and diffusion to produce master alloys were established. Small-scale and scaled experimentation was performed to validate and optimize the feasibility of viable reactions, temperatures, and process conditions with regards to yield, composition, and process efficiency. Finally, full-scale experiments for the production of NdFeB and SmCo magnets were performed, and their performance characteristics were established.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A catalyst that never rests: Cu/ZnO/Al2O3 under CO2 hydrogenation

For decades, the identity of the active site responsible for carbon dioxide-to-methanol conversion on industrial Cu/ZnO/Al₂O₃ has remained at the center of debate in catalysis. In a recent Nature Catalysis study, Lunkenbein and co-workers use operando transmission electron microscopy to reveal this catalyst in constant motion, cycling between alloyed, oxidized, and encapsulated states as it responds to the competing drives of carbon dioxide activation and hydrogenation.

03 NATURAL GAS↗
DOE OSTI2019

Low-index surface energies, cleavage energies, and surface relaxations for crystalline NiAl from first-principles calculations

NiAl surfaces frequently serve as a platform for studying a broad range of physical and chemical phenomena including chemisorption, catalysis, oxidation, alloy growth, and surface nanostructure formation. Knowledge of precise values for low-index surface energies of NiAl, the most fundamental quantities characterizing surface thermodynamics, is often invaluable for understanding of these phenomena. In all previous analyses for NiAl(100) and NiAl(111), Ni- and Al-terminations are not distinguished, and half of the cleavage energy (or equivalently, the average of the surface energies of two differently terminated surfaces) is always identified as the “surface energy”. No values are available for individual surface energies of Ni- or Al-terminated NiAl(100) or NiAl(111) surfaces, whereas knowledge of only cleavage energy is often insufficient for analyzing surface-associated behavior. As such, in this work we perform extensive first-principles density-functional-theory (DFT) calculations for surface energies and cleavage energies of NiAl(110), NiAl(100) and NiAl(111) by considering the chemical-potential-based formulations to clarify the ambiguity in their surface energies and cleavage energies. We obtain a surface-energy phase diagram for these three low-index surfaces versus the relevant chemical potential, as well as the chemical-potential-dependent Wulff plots for NiAl crystal equilibrium shapes. We also provide the surface-relaxation information from our DFT calculations for comparison with previous experimental data.

42 ENGINEERING↗
DOE OSTI2025

Electrified vapour deposition at ultrahigh temperature and atmospheric pressure for nanomaterials synthesis

Vapour-phase synthesis methods have shown promise for the scalable synthesis of nanomaterials and coatings. However, the vaporization of different precursors for the synthesis of a broad nanomaterial space, particularly at atmospheric pressure, while maintaining compositional and structural control of the final product is challenging. Here we report the generation of an ultrahigh-temperature atomic vapour at atmospheric pressure based on electrified heating, for the growth of multi-elemental nanomaterials and thin films. This process relies on a reactor design whereby solid-state precursors are vaporized within a semi-confined space beneath an electrified heater that can reach ~3,000 K. The proximity of the heater rapidly breaks down the bonds of metal salt precursors and decomposes them into an atomic vapour that expands into a high-temperature (>2,000 K), highly reactive and high-flux vapour (10 21 –10 22 atoms per cm 2 per second) that travels upwards in a directional flow. When mixed with entrained ambient gases, the highly reactive atomic species rapidly nucleate and grow into the desired final products, including alloys, oxides, sulfides and thin films, which can be deposited on a low-temperature substrate. This EVD approach can synthesize a broad range of functional nanomaterials at atmospheric pressure, including single-phase multi-elemental nanomaterials formed under thermodynamically non-equilibrium conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The transformation of lepidocrocite (γ-FeOOH) with Fe($\tiny{II}$) (aq) in slightly acidic media: intermediate pathways and biomimetic behavior

Lepidocrocite (LP) is commonly found in natural or anthropogenic environments and oxidized alloy steel waste storage containers. Despite its importance, the end products formed and its mineral transformation pathways, including intermediate steps and underlying mechanisms under Fe(II) (aq) catalysis still need to be clarified due to decades of dispersed research. Here, in this work, we investigated LP's catalytic transformation with 10 mM and 0.2 mM Fe(II) (aq) at their natural solution pH's via bulk (X-ray Diffraction/XRD, Raman and Attenuated Total Reflectance Fourier Transform Infrared/ATR-FTIR) and micro/nano-scale (semi in situ Transmission Electron Microscopy/TEM) analysis. In general, we observed that goethite (GT) and LP were the main end products. However, a series of two major distinct intermediate events that were initiated by a dissolution type of reaction along with an “induction period” (lack of dissolution) on LP occurred. Fascinatingly, two of the intermediate steps along its mineral transformation presented novel types of non-classical mechanisms of crystallization via some type of guided oriented particle attachment. Furthermore, one of these intermediate steps is biomimetic in appearance, similar to what is observed during bacterial particle attachment. However, it uses inorganic nano-wire antennas that have a sensory-like function as observed with bacterial fimbriae and/or flagellum through an electron transparent film (similar to a bio-film matrix). Finally, this work leads us to comprehend the evolution of some well documented crystal morphologies for GT commonly observed in natural and anthropogenic settings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Can a deep-learning model make fast predictions of vacancy formation in diverse materials?

The presence of point defects, such as vacancies, plays an important role in materials design. Here, we explore the extrapolative power of a graph neural network (GNN) to predict vacancy formation energies. We show that a model trained only on perfect materials can also be used to predict vacancy formation energies (E vac ) of defect structures without the need for additional training data. Such GNN-based predictions are considerably faster than density functional theory (DFT) calculations and show potential as a quick pre-screening tool for defect systems. To test this strategy, we developed a DFT dataset of 530 E vac consisting of 3D elemental solids, alloys, oxides, semiconductors, and 2D monolayer materials. We analyzed and discussed the applicability of such direct and fast predictions. We applied the model to predict 192 494 E vac for 55 723 materials in the JARVIS-DFT database. Our work demonstrates how a GNN-model performs on unseen data.

2D materials↗
DOE OSTI2025

Benchmark Gap Assessment for the Manufacturing of High-Assay Low-Enriched Uranium Fuels

This document develops basic critical conditions for spheres—moderated and unmoderated, as well as reflected and unreflected—in consideration of nuclear criticality safety of a potential fuel production facility producing high-assay low-enriched uranium (HALEU) fuel of several different types like tristructural-isotropic (TRISO), uranium metal and alloys, oxide and non-metallic forms. In addition to spherical arrangements, TRISO particle manufacturing process–specific equipment is modeled as it would be for the criticality safety analysis. The objective is to develop representative systems that can then be used for comparison with existing benchmarks. SCALE/TSUNAMI is used to assess the similarity index between these systems to assess validation gaps for possible fuel production applications of proposed advanced reactors. Several different fuel types were evaluated, including TRISO, uranium metal, uranium molybdenum, uranium zirconium, uranium dioxide, uranium nitride, uranium hydride, U-ZrH, and uranium chloride. This selection of fuel types covers a breadth of proposed reactor types, as well as intermediate steps in the production and fabrication of the fuel

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗