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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
NASA NTRS1984

Experimental and theoretical study of the formation of the 2AB, 3AB, and 9A meteorite chemical groups from the parent liquid

Segregation of solute elements was measured in plane front solidified Fe-Ni-S-P alloys of meteoritic composition containing Ir, Ge and/or Cu. The Ni and P contents reach maximum values of 10.5 wt% and 1.1 wt%, respectively, in austenite (taenite) at the end of primary solidification. Distribution coefficients of Ni, P, Ir, Ge and Cu were determined from the solidified alloys. The distribution coefficients vary with the S and P content of the liquid. In addition the distribution coefficients of Ni, P, Ir and Ge increase and the distribution coefficient of Cu decreases with the S to P ratio. Equations that describe the concentration dependence of the distribution coefficients were developed and used to calculate solute redistribution during the solidification of IIAB, IIIAB and IVA parent bodies. The calculated P vs Ni, Ir vs Ni and Ge vs Ni trends are in good agreement with the observed meteoritic data. Since the calculated value of the maximum solid solubility of P agrees well with the observed maximum P composition data for IIAB and IIIAB irons, it is concluded that complete crystallization of the parent liquids of IIAB and IIIAB had occurred before any fragmentation of the solidified body.

Sellamuthu, R.↗
NASA NTRS1994

Metallic copper in ordinary chondrites

Metallic Cu of moderately high purity (approximately 985 mg/g Cu, approximately 15 mg/g Ni) occurs in at least 66% of ordinary chondrites (OC) as heterogeneously distributed, small (typically less than or equal to 20 micrometers) rounded to irregular grains. The mean modal abundance of metallic Cu in H, L and LL chondrites is low: 1.0 to 1.4 x 10(exp -4) vol%, corresponding to only 4 - 5 % of the total Cu in OC whole rocks. In more than 75% of the metallic-Cu-bearing OC, at least some metallic Cu occurs at metallic-Fe-Ni-troilite grain boundaries. In some cases it also occurs within troilite, within metallic Fe-Ni, or at the boundaries these phases form with silicates or chromite. Ordinary chondrites that contain a relatively large number of occurrences of metallic Cu/sq mm have a tendency to have experienced moderately high degrees of shock. Shock processes can cause local melting and transportation of metallic Fe-Ni and troilte; because metallic Cu is mainly associated with these phases, it also gets redistributed during shock events. In the most common petrographic assemblage containing metallic Cu, the Cu is adjacent to small irregular troilite grains surrounded by taenite plus tetrataenite; this assemblage resembles fizzed troilite and may have formed by localized shock melting or remelting of a metal-troilite assemblage.

Rubin, Alan E.↗
DOE OSTI2026

Understanding Fundamental Mechanisms Behind Anomalous Segregation Behavior at Grain Boundaries during Diffusional Creep

Recent experimental studies in a nickel (Ni)-rhenium (Re) alloy demonstrated anisotropic elemental segregation around grain boundaries (GBs) while under tensile strain. Some GBs showed Re enrichment, while others showed Re depletion. We hypothesize that differing vacancy fluxes to GBs, caused by the anisotropic elastic stresses generated within the polycrystal, results in anisotropic creep-induced segregation (CIS) and grain growth. Using molecular dynamics simulations, we developed a mechanistic understanding of CIS and determined the contribution of elastic stresses and grain growth in Ni-Re alloys. We find that the stress state of the GB significantly changes the segregation energy profile for Re atoms, leading to significant Re redistribution. Further, as the GB migrates, the segregation/desegregation tendency of Re leads to bands of Re enrichment/depletion. Our results have important consequences for the quantitative predictions of diffusion creep and for the design of high-temperature creep-resistant Ni alloys.

36 - MATERIALS SCIENCE↗
DOE OSTI2026

Controlling Exsolution Dynamics in High‐Entropy Oxides for Highly Active and Selective Acetylene Semi‐Hydrogenation

Exsolution-derived catalysts feature robust metal–support interactions that enhance catalytic performance; yet achieving precise control over exsolution dynamics in multicomponent oxides remains challenging. In this study, we demonstrate that exsolution behavior in high-entropy oxides (HEOs) can be rationally tuned through coupled lattice- and valence-engineering to create a highly active and selective catalyst for acetylene semi-hydrogenation. Incorporation of Li + into a rock salt-structured HEO (LiNiMgCuZnCoO x and LiHEO) induces local lattice distortion, generates oxygen vacancies, and partially oxidizes Co sites from Co 2+ to Co 3+ , collectively modulating local charge redistribution. This strategy enables facilitated Cu nanoparticle exsolution and alters the exsolution sequence from Cu 0 > Ni 0 > Co 0 in pristine HEO to Cu 0 > Co 0 > Ni 0 in the LiHEO. The resulting catalyst via controlled exsolution exhibits superior activity and ethylene selectivity, outperforming state-of-the-art transition metal systems. This work establishes entropy-enabled lattice and valence engineering as a facile route to programmable exsolution for enhanced catalysis.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Solute Redistribution During Aging in a Laser-Based Powder Bed Fusion-Produced Fe-18Ni-9Co-5Mo-Ti Maraging Steel

Solute distribution during the laser-based powder bed fusion of metals process is highly complex because of solidification. This study builds on a previous investigation of how solute heterogeneities across different scales influence phase distribution and aging physical phenomena in a Fe-18Ni-9Co-5Mo-Ti maraging steel (Santana et al. in Addit Manuf 104494, 2024). Previous work using energy-dispersive X-ray spectroscopy revealed heterogeneous Ni and Mo enrichment at intercellular regions. Using X-ray diffraction, 8 ± 3% retained austenite was quantified in as-built samples. Additionally, electron backscatter diffraction analysis exposed the location of retained austenite along cell boundaries. In this work, scanning transmission electron microscopy results revealed the presence of non-enriched retained austenite in the as-built condition. With increased aging temperature, Ni and Mo enrichment in austenite increased, especially at the austenite/martensite boundary. Solute diffusion was simulated in DICTRA Thermo-Calc® software to assess solute redistribution between the matrix and second phases and to comprehend whether elemental diffusion processes are interconnected. Three different scenarios were considered: (1) solute diffusion in the matrix; (2) diffusion with enriched austenite in the intercellular region; (3) diffusion with non-enriched austenite in the intercellular region. Results showed that Ni partitioning controls austenite growth and that boundary regions exhibit higher element enrichment than the core.

42 ENGINEERING↗
NASA NTRS1991

Thermal diffusion in metal-sulfide liquids - Early results

Experiments were carried out to evaluate the Soret effect in liquid Fe-Ni-S-P alloys in order to gain a better understanding of the physical and thermodynamic properties of metallic liquids and to assess the possibility of systematic errors in Czochralski growth techniques. The metal-sulfide liquids were found to show a substantial Soret effect and, contrary to previous expectation, can be as large as that seen in the silicate system. The segregation is largely produced by S-Fe interactions. The P redistribution occurs to reduce activity gradients in P consequent upon S gradients, and P segregation can be approximately predicted in Fe-Ni-S liquids using the activity model of Jones and Malvin (1990). It is inferred that the sense of the Soret segregation, with P going to the cold end and S going to the hot end, is in accordance with the prediction of Malvin et al. (1986), who speculated that the crystal-pulling experiments of Sellamuthu and Goldstein (1985) was influenced by the Soret effect.

Jones, J. H.↗
NASA NTRS2006

Siderophile-element Anomalies in CK Carbonaceous Chondrites: Implications for Parent-body Aqueous Alteration and Terrestrial Weathering of Sulfides

CK chondrites constitute the most oxidized anhydrous carbonaceous chondrite group; most of the Fe occurs in magnetite and in FeO-rich mafic silicates. The two observed CK falls (Karoonda and Kobe), along with thirteen relatively unweathered CK finds, have unfractionated siderophile-element abundance patterns. In contrast, a sizable fraction of CK finds (9 of 24 investigated) shows fractionated siderophile abundance patterns including low abundances of Ni, Co, Se and Au; the most extreme depletions are in Ni (0.24 of normal CK) and Au (0.14 of normal CK). This depletion pattern has not been found in other chondrite groups. Out of the 74 CK chondrites listed in the Meteoritical Bulletin Database (2006; excluded considerably paired specimens; see http://tin.er.usgs.gov/meteor/ metbull.php) we analyzed 24 and subclassified the CK chondrites in terms of their chemical composition and sulfide mineralogy: sL (siderophiles low; six samples) for large depletions in Ni, Co, Se and Au (>50% of sulfides lost); sM (siderophiles medium; two CKs) for moderately low Ni and Co abundances (sulfides are highly altered or partly lost); sH (siderophiles high; one specimen) for enrichments in Ni, Co, Se and Au; 'normal' for unfractionated samples (13 samples). The sole sH sample may have obtained additional sulfide from impact redistribution in the parent asteroid. We infer that these elements became incorporated into sulfides after asteroidal aqueous processes oxidized nebular metal; thermal metamorphism probably also played a role in their mineral siting. The siderophile losses in the SL and sM samples are mainly the result of oxidation of pentlandite, pyrite and violarite by terrestrial alteration followed by leaching of the resulting phases. Some Antarctic CK chondrites have lost most of their sulfides but retained Ni, Co, Se and Au, presumably as insoluble weathering products.

Huber, Heinz↗
DOE OSTI2023

Asymmetric Lithium Extraction and Insertion in High Voltage Spinel at Fast Rate

Spinel-structured ordered-LiNi 0.5 Mn 1.5 O 4 (o-LNMO) has experienced a resurgence of interest in the context of reducing scarce elements such as cobalt from lithium-ion battery. O-LNMO undergoes two two-phase reaction at slow rates. However, it is not known if such phenomenon also applies at fast rates. Herein, we investigate the rate-dependent phase transition behavior of o-LNMO through in operando time-resolved X-ray diffraction. The results indicate that a narrow region of solid solution reaction exists for charge and discharge at both slow and fast rate. The overall phase transition is highly asymmetric at fast rates. During fast charge, it is a particle-by-particle mechanism resulting from asynchronized reaction among the particles. Finally, during fast discharge, it is likely a core-shell mechanism involving transition from Li 0+x Ni 0.5 Mn 1.5 O 4 to Li 1+x Ni 0.5 Mn 1.5 O 4 in the outer layer of particles. The Li 0.5 Ni 0.5 Mn 1.5 O 4 phase is suppressed during fast discharge and only appears through Li redistribution upon relaxation.

25 ENERGY STORAGE↗
DOE OSTI2024

The structure of CaO–MgO–Al 2 O 3 –SiO 2 melts and glasses doped with FeO X –NiO

Neutron and x-ray diffraction measurements have been performed on CaO–MgO–Al 2 O 3 –SiO 2 (CMAS) glasses doped with NiO–Fe X O at room temperature, along with x-ray measurements on aerodynamically levitated liquids at ≥2000 K. The disordered structures have been modeled using empirical potential structure refinement to investigate the relation between the aluminosilicate network and the modifying cations. The SiO 4 and AlO 4 tetrahedra are found to have wider Si–O and Al–O bond distance distributions in the glass, and the first Ca–O n coordination shell is highly distorted, redistributing different populations of long and short bonds between the liquid and the glass. The addition of Fe and Ni at low aluminosilicate content increases the number of free oxygens not bonded to AlO 4 or SiO 4 . Mg–O and Fe–O are both found to be predominantly fourfold and fivefold in the liquid and glassy states. Despite these low coordination numbers, their bond angle distributions indicate that they are predominantly in nontetrahedral-type geometries, with ferrous and ferric iron possessing similar coordination environments. The Ca–O and Mg–O average coordination numbers and enthalpies of solution are consistent with their higher reactivity within relatively acidic aluminosilicate melts.

36 MATERIALS SCIENCE↗
NASA NTRS1981

Metal/silicon interface formation - The Ni/Si and Pd/Si systems

The valence level spectra of the Ni/Si and Pd/Si systems have been investigated using high resolution X-ray photoelectron spectroscopy. Temperature dependence studies for Ni deposited on thin thermal SiO2 demonstrate the importance of metal aggregation effects in the interpretation of binding energies as chemical shifts. Temperature studies for the Ni/Si system indicate that substantial chemical interaction occurs at the interface at temperatures as low as 100 K. These studies also show the presence of Ni in interstitial voids in the Si near the interface. A comparative study of the core and valence band features for the Ni and Pd silicides provides many valuable insights and a self-consistent picture of the attendent valence charge redistribution and its influence on the observed chemical shifts.

Grunthaner, P. J.↗
DOE OSTI2026

Tailoring microstructures with mild magnetic-field processing: A case study of CuNiFe alloys

Combined experimental and computational investigations of the CuNiFe spinodal system confirm that application of a mild magnetic field during thermal treatment alters elemental redistribution and the resulting microstructure, relative to that obtained from zero-field annealing. Spinodal decomposition of a Cu 40 Ni 42 Fe 18 alloy was initiated during thermal treatment at 773 K, conducted either under zero field or modest (60 mT) magnetic f ield conditions for up to 200 h. Periodic (~10 nm) chemical modulations into Cu-rich and NiFe-rich regions were observed under both conditions, with the amplitude and wavelength of the segregated regions increasing with treatment time. However, magnetic field annealing resulted in a more than twofold increase in the amplitude of elemental modulations relative to zero-field conditions – consistent with enhanced diffusional f luxes during spinodal decomposition – while the modulation wavelength remained largely unaffected. These microstructural differences are reflected in various extrinsic magnetic properties. In parallel, first-principles DFT calculations indicate that long-range ferromagnetic order, as induced by an applied magnetic field, substantially alters the strength and nature of atomic interactions, enhancing the thermodynamic instability of the CuNiFe solid solution. Collectively, these results suggest that incorporating a mild (millitesla-level) magnetic field – distinct from the strong (tesla-level) fields commonly used in prior studies – during thermal processing has the potential to deliver enhanced control of microstructures for targeted engineering outcomes.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Entropy Engineering and Tunable Magnetic Order in the Spinel High-Entropy Oxide

Spinel oxides are an ideal setting to explore the interplay between configurational entropy, site selectivity, and magnetism in high-entropy oxides (HEOs). In this work, we characterize the magnetic properties of the spinel (Cr, Mn, Fe, Co, Ni) 3 O 4 and study the evolution of its magnetism as a function of nonmagnetic gallium substitution. Across the range of compositions studied here, from 0 to 40% Ga, magnetic susceptibility and powder neutron diffraction measurements show that ferrimagnetic order is robust in the spinel HEO. However, we also find that the ferrimagnetic order is highly tunable, with the ordering temperature, saturated and sublattice moments, and magnetic hardness all varying significantly as a function of Ga concentration. Through X-ray absorption and magnetic circular dichroism, we are able to correlate this magnetic tunability with strong site selectivity between the various cations and the tetrahedral and octahedral sites in the spinel structure. In particular, we find that while Ni and Cr are largely unaffected by the substitution with Ga, the occupancies of Mn, Co, and Fe are each significantly redistributed. Ga substitution also requires an overall reduction in the transition metal valence, and this is entirely accommodated by Mn. Finally, we show that while site selectivity has an overall suppressing effect on the configurational entropy, over a certain range of compositions, Ga substitution yields a striking increase in the configurational entropy and may confer additional stabilization. In conclusion, spinel oxides can be tuned seamlessly from the low-entropy to the high-entropy regime, making this an ideal platform for entropy engineering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Mechanistic study of direct coupling of CO 2 and C 2 H 4 over atomically dispersed metal at graphene edges

Direct coupling of CO 2 and ethylene (hereinafter DCCE) to acrylic acid is valuable for valorizing CO 2 to manufacture acrylate-derived products. However, previous studies in DCCE have been limited on molecular catalysts with challenges in improving catalytic performance. In this work, we employed density functional theory calculations and ab initio molecular dynamics simulations to investigate the heterogeneous catalysis of DCCE over atomically dispersed metal centers at nitrogen-doped zigzag edge of graphene. Based on competitive adsorption and structural stability, Mo, Cr, V, Ru, and Ni active sites are chosen to explore the reaction kinetics. Here, we find that the activation barriers are determined by the charge redistribution at transition states, which explains the trend of activity for the C-C coupling and the hydrogen transfer, two key steps in DCCE. Furthermore, we show that the intramolecular hydrogen transfer (rate-limiting step) is hindered due to the lack of local coordinate at the active sites. We thus propose to use co-adsorbed water as a “proton-exchanger” following a water-assisted route, and show that the activation barriers are reduced over all metal centers. Particularly, water promotes the hydrogen transfer over metals with strong CO 2 -ethylene co-activation and facile C-C coupling kinetics, which could be considered promising for DCCE. In both mechanisms, the stability of metallactone intermediate can be used to predict the catalytic activity. It is anticipated that the insights from this work can provide guidelines for mimicking well-defined multifunctional active sites in molecular catalysts to design heterogeneous catalysts for such C-C coupling, which advances catalytic utilization of CO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

Copper and nickel partitioning in iron meteorites

Trace element analyses using proton induced X-ray emission and synchrotron X-ray fluorescence have been made on metal and troilite from nine iron meteorites representing five geochemical groups. Nickel and copper distribution coefficients D (troilite/metal) vary by factors of 600 and 20, respectively, correlate positively with kamacite bandwidth and correlate negatively with bulk nickel content. Meteorites with bulk Ni of less than 10 percent have Cu-enriched troilite while those with Ni greater than 10 percent have Cu-depleted troilite. Since magmatic evolution and partial melting will produce Cu-enriched troilite only, the observation of Cu-depleted troilite in Ni-rich meteorites is evidence for subsolidus reequilibration, a process which reduces D(Cu) by transfer of Cu to exsolving metal. Elemental redistribution may have played an important role in establishing the present chemical trends in iron meteorites.

Sutton, S. R.↗
DOE OSTI2022

A new perspective on the initial hydrogenation of $\mathrm{TiFe_{0.9}M_{0.1}}$ ($\mathrm{M = V, Cr, Fe, Co, Ni}$) gained from surface oxide analysis and nucleation thermodynamics

Despite the promise of TiFe-based alloys as low-cost solid-state hydrogen storage materials with mild operating conditions and reasonable hydrogen capacity, their initial hydrogenation process is difficult, hindering broad utilization. The effect of alloying element on the initial hydrogenation kinetics of TiFe alloys, TiFe 0.9 M 0.1 (M = V, Cr, Fe, Co and Ni), was evaluated by analyzing changes to the passivating surface oxide layer that inhibits hydrogen permeation, as well as the ease of initial-stage hydrogen absorption into the underlying matrix. X-ray photoelectron spectroscopy and atom probe tomography revealed key variations in surface oxide compositions and thinning of the passivating oxide layer compared to pure TiFe, which suggests suppressed oxide growth by alloying-induced elemental redistribution. At the same time, density functional theory calculations predicted exothermic formation of hydride nuclei when alloying with V or Cr, as well as a reduced nucleation barrier when alloying with Co or Ni. Overall, these results are consistent with the observed experimental trend of the activation kinetics. We propose that improvements in activation kinetics of TiFe with alloying arises from the combined effect of reduced passivating oxide thickness and easier hydride nucleation, offering a starting point for alloy design strategies towards further improvement.

25 ENERGY STORAGE↗
NASA NTRS2003

Effects of simulated microgravity on arterial nitric oxide synthase and nitrate and nitrite content

The aim of the present work was to investigate the alterations in nitric oxide synthase (NOS) expression and nitrate and nitrite (NOx) content of different arteries from simulated microgravity rats. Male Wistar rats were randomly assigned to either a control group or simulated microgravity group. For simulating microgravity, animals were subjected to hindlimb unweighting (HU) for 20 days. Different arterial tissues were removed for determination of NOS expression and NOx. Western blotting was used to measure endothelial NOS (eNOS) and inducible NOS (iNOS) protein content. Total concentrations of NOx, stable metabolites of nitric oxide, were determined by the chemiluminescence method. Compared with controls, isolated vessels from simulated microgravity rats showed a significant increase in both eNOS and iNOS expression in carotid arteries and thoracic aorta and a significant decrease in eNOS and iNOS expression of mesenteric arteries. The eNOS and iNOS content of cerebral arteries, as well as that of femoral arteries, showed no differences between the two groups. Concerning NOx, vessels from HU rats showed an increase in cerebral arteries, a decrease in mesenteric arteries, and no change in carotid artery, femoral artery and thoracic aorta. These data indicated that there were differential alterations in NOS expression and NOx of different arteries after hindlimb unweighting. We suggest that these changes might represent both localized adaptations to differential body fluid redistribution and other factors independent of hemodynamic shifts during simulated microgravity.

Non-NASA Center↗
DOE OSTI2025

Heterointercalation in Chevrel-Phase Sulfides: A Model Periodic Solid for the Investigation of Chain Electron Transfer

Modulation of electron density localization on periodic crystal solids through electron transfer from interstitial cations can directly influence the bonding configurations of small-molecule intermediates at the catalyst binding site. This study presents the microwave-assisted solid-state synthesis of four heterointercalant Chevrel-phase (CP) sulfides with varying metal cation intercalants with compositional and electronic structure investigations of the electron density redistribution as a result of intercalation. The heterointercalant CP sulfides, with the general formula Cu x M y Mo 6 S 8 (where M = Cr, Mn, Fe, Ni; x, y = 1.5−2.5), are presented here for the probe reaction of electrochemical CO 2 reduction. A change in product selectivity is observed toward the production of methanol at low overpotentials of −0.5 V vs reversible hydrogen electrode (RHE), as a result of the intercalant combination present within the CP interstitial cavity. Structural confirmation of all materials was examined through Rietveld refinement of the powder X-ray diffraction (PXRD) data, high-resolution transmission electron microscopy (HR-TEM), and selected-area electron diffraction (SAED). Electron transfer from the intercalated metal cations to the Mo 6 S 8 cluster was investigated via X-ray photoelectron spectroscopy (XPS) of the intercalated metal cations and the chalcogenide cluster. Electron transfer was further confirmed through X-ray absorption analysis (XAS) of the K-edges of Mo and intercalants. Intermediate studies of electrochemical reduction of formaldehyde to methanol resulted in a faradaic efficiency of ∼78% methanol production on Cu x Ni y Mo 6 S 8 . The results presented herein identify distinct principles for materials design that can be utilized in other compositional spaces within the broad families of periodic crystal solids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Optimization of Processing, Microstructure, and Hardness of an Al–Ce–Ni–Mn–Zr Alloy With Laser Additive Manufacturing

Here, this study examines the processing behavior, microstructure, surface roughness, and hardness properties of an aluminum alloy containing 8.2 Ce, 4.5 Ni, 0.5 Mn, and 0.7 Zr (wt%) fabricated using laser powder bed fusion. Sixty samples were produced across a range of laser powers, scan speeds, and hatch spacings to evaluate their effect on porosity, hardness, and microstructural features. Porosity was measured using X-ray computed tomography, while microstructure and surface roughness were characterized by scanning electron (SEM) and laser confocal microscopy. High dense and cracking-free Al–Ni–Ce alloy was successfully manufactured. Porosity showed a U-shaped dependence on energy input, increasing under both insufficient and excessive melting conditions. Hardness increased with cooling rate due to finer cellular structures and solute redistribution. A general statistical model was developed to capture the relationships between processing parameters and material response. Results identify a narrow processing window defined by laser powers between 350 and 370 W, scan speeds from 1400 to 1800 mm/s, and hatch distances between 0.14 and 0.18 mm. Within this window, porosity is minimized (below 0.01%) and hardness is maximized (up to 160 HV), demonstrating that careful control of these parameters enables dense, high strength aluminum components suitable for demanding structural applications.

Aluminum alloys↗