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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Reflectance spectra of Fe(2+)-Mg(2+) disordered pyroxenes: Implications to remote-sensed spectra of planetary surfaces

The reflectance spectra of Fe(2+)-Mg(2+) disordered orthopyroxenes are relevant to surfaces of terrestrial planets onto which basaltic magma has been extruded. If cooling rates of basalt lava flows were fast, equilibrium iron intersite partitioning may not have been achieved so that abnormal enrichments of Fe(2+) ions in M1 sites would occur. The two intense pyroxene Fe(2+) site CF bands in the 1 micron and 2 micron regions would continue to dominate the the reflectance spectra so that the pyroxene composition and structure type would be readily identified in telescopic spectral profiles. However, abnormal intensification of the Fe(2+)/M1 site CF band at 1.20 microns could lead to the false identification of olivine in remote sensed spectra because in pyroxene-olivine mixtures the inflection around 1.20 microns is the only spectral feature for detecting the presence of olivine. The identification of iron-bearing plagioclase feldspars, too, would be obscured by the pyroxene Fe(2+)/M1 site CF band at 1.20 microns. Such interference would be a major problem if in situ reflectance spectra could be measured on the surface of Venus where ambient temperatures are as high as 475 C. Disordering of Fe(2+) and Mg(2+) ions comparable to that in the orthopyroxenes used in this spectral chemical study might be expected in low Ca pyroxenes occurring on the Venusian surface. Researchers conclude that Fe(2+)/M1 site spectral features need to be carefully assessed in remote-sensed spectra before deductions are made about the presence of olivine on planetary surfaces.

Burns, Roger G.↗
NASA NTRS1992

Fe II fluorescence and anomalous C IV doublet intensities in symbiotic novae

The variation of absolute intensities of Bowen-excited Fe II emission in the symbiotic stars RR Tel, RX Pup, and AG Peg is examined. The C IV doublet intensity ratios in RR Tel were not anomalous between 1979 and 1989, and the ratio had typical values within the optically thin range. The intensity of individual Fe II Bowen-excited lines is correlated with the C IV 1548.2 A flux, suggesting the presence of a foreground Fe II region in which fluorescent-excited material responds to flux variations of C IV 1548.2 A. In RX Pup the combined fluxes of Fe II Bowen-pumped lines can account for an appreciable fraction of the flux deficit in the C IV 1548.2 A line when the C IV doublet ratio is less than the optically thick limit of unity. The Fe II Bowen lines in RX Pup exhibit a velocity range from 0 to 80 km/s, where several strong Fe II emission lines correspond to deep absorption structure in the C IV 1548.2 A line profile. In AG Peg and C IV 1548.2 A flux deficit cannot be explained by Fe II fluorescent absorption alone when the C IV doublet ratio anomaly is at an extreme.

Michalitsianos, A. G.↗
NASA NTRS1993

The Mn-Fe negative correlation in olivines in ALHA 77257 ureilite

An electron probe microanalyzer is used to measure the Mn, Fe, and oxygen zoning profiles of olivines in the ALHA 77257 ureilite. This is done to study the effects of reduction on the Mn-Fe value, as ureilite olivines exhibit thin reduced rims. Since the Mn content gradually increases toward the rim of ureilite olivines, while the Fa (= 100 x Fe/(Mg + Fe), mol percent) component decreases, the Mn-Fe content of olivine is likely related to redox conditions. The results of melting experiments suggest that the Mn-Fe positive correlation is related to temperature and that the negative correlation of Mn-Fe in olivine and low-Ca pyroxene is related to reduction.

Miyamoto, M.↗
NASA NTRS1994

Mutagenesis in human cells with accelerated H and Fe ions

The overall goals of this research were to determine the risks of mutation induction and the spectra of mutations induced by energetic protons and iron ions at two loci in human lymphoid cells. During the three year grant period the research has focused in three major areas: (1) the acquisition of sufficient statistics for human TK6 cell mutation experiments using Fe ions (400 MeV/amu), Fe ions (600 MeV/amu) and protons (250 MeV/amu); (2) collection of thymidine kinase- deficient (tk) mutants or hypoxanthine phosphoribosyltransferase deficient (hprt) mutants induced by either Fe 400 MeV/amu, Fe 600 MeV/amu, or H 250 MeV/amu for subsequent molecular analysis; and (3) molecular characterization of mutants isolated after exposure to Fe ions (600 MeV/amu). As a result of the shutdown of the BEVALAC heavy ion accelerator in December 1992, efforts were rearranged somewhat in time to complete our dose-response studies and to complete mutant collections in particular for the Fe ion beams prior to the shutdown. These goals have been achieved. A major effort was placed on collection, re-screening, and archiving of 3 different series of mutants for the various particle beam exposures: tk-ng mutants, tk-sg mutants, and hprt-deficient mutants. Where possible, groups of mutants were isolated for several particle fluences. Comparative analysis of mutation spectra has occured with characterization of the mutation spectrum for hprt-deficient mutants obtained after exposure of TK6 cells to Fe ions (600 MeV/amu) and a series of spontaneous mutants.

Kronenberg, Amy↗
NASA NTRS1995

Theoretical Study of Fe(CO)n-

The structures and CO binding energies are computed for Fe(CO)n- using a hybrid density functional theory (DFT) approach. The structures and ground states can be explained in terms of maximizing the Fe to CO 2pi* donation and minimizing Fe-CO 5 sigma repulsion. The trends in the CO binding energies for Fe(CO)n- and the differences between the trends for Fe(CO)n- and Fe(CO)n are also explained. For Fe(CO)n-, the second, third, and fourth CO bonding energies are in good agreement with experiment, while the first is too small. The first CO binding is also too small using the coupled cluster singles and doubles approach including a perturbation estimate of the connected triple excitations.

Ricca, Alessandra↗
NASA NTRS1996

Infrared Spectroscopy of Pa-beta and [Fe II] Emission in NGC 4151

We present spatially resolved 1.24-1.30 micron spectroscopy with a resolution of 240 km/s of the Seyfert 1.5 galaxy NGC 4151. Broad Pa-beta, narrow Pa-beta, and narrow [Fe II] (lambda = 1.2567 micron) emission lines are identified in the spectrum. Additionally, a spatially unresolved narrow component probably due to [S ix] (lambda = 1.25235 micron) is observed on the nucleus. The narrow Pa-beta and [Fe II] lines are observed to be extended over a scale of 5 sec. The spatial variation of the velocity centers of the Pa-beta and [Fe II] lines show remarkable similarity, and additionally show similarities to the velocity structure previously observed in ground based spectroscopy of [O III] emission in NGC 4151. This leads to the conclusion that the [Fe II] emission arises in clouds in the Seyfert narrow line region that are physically correlated with those narrow line clouds responsible for the optical emission. The [Fe II] emission line, however, is significantly wider than the Pa-beta emission line along the full spatial extent of the observed emission. This result suggests that despite the correlation between the bulk kinematics of Pa-beta and [Fe II], there is an additional process, perhaps fast shocks from a wind in the Seyfert nucleus, contributing to the [Fe II] emission.

Knop, R. A.↗
NASA NTRS2012

Ca-Fe and Alkali-Halide Alteration of an Allende Type B CAI: Aqueous Alteration in Nebular or Asteroidal Settings

Ca-Fe and alkali-halide alteration of CAIs is often attributed to aqueous alteration by fluids circulating on asteroidal parent bodies after the various chondritic components have been assembled, although debate continues about the roles of asteroidal vs. nebular modification processes [1-7]. Here we report de-tailed observations of alteration products in a large Type B2 CAI, TS4 from Allende, one of the oxidized subgroup of CV3s, and propose a speculative model for aqueous alteration of CAIs in a nebular setting. Ca-Fe alteration in this CAI consists predominantly of end-member hedenbergite, end-member andradite, and compositionally variable, magnesian high-Ca pyroxene. These phases are strongly concentrated in an unusual "nodule" enclosed within the interior of the CAI (Fig. 1). The Ca, Fe-rich nodule superficially resembles a clast that pre-dated and was engulfed by the CAI, but closer inspection shows that relic spinel grains are enclosed in the nodule, and corroded CAI primary phases interfinger with the Fe-rich phases at the nodule s margins. This CAI also contains abundant sodalite and nepheline (alkali-halide) alteration that occurs around the rims of the CAI, but also penetrates more deeply into the CAI. The two types of alteration (Ca-Fe and alkali-halide) are adjacent, and very fine-grained Fe-rich phases are associated with sodalite-rich regions. Both types of alteration appear to be replacive; if that is true, it would require substantial introduction of Fe, and transport of elements (Ti, Al and Mg) out of the nodule, and introduction of Na and Cl into alkali-halide rich zones. Parts of the CAI have been extensively metasomatized.

Ross, D. K.↗
DOE OSTI2025

Defect Generation and Evolution in Irradiated Epitaxial Films and Heterostructures of Fe 3 O 4 and Cr 2 O 3

Abstract The functionality of nuclear structural materials, sensors, and microelectronics in harsh environments such as radiation relies on understanding defect generation and evolution processes in oxide layers. The initial radiation response of epitaxial thin films of Fe 3 O 4 (111), Cr 2 O 3 (0001), and Fe 3 O 4 (111)/Cr 2 O 3 (0001) heterostructures deposited on Al 2 O 3 (0001) by oxygen‐assisted molecular beam epitaxy and irradiated with 200 keV He + is characterized. X‐ray diffraction and X‐ray absorption near edge spectroscopy showed that the Cr 2 O 3 layers underwent significant lattice expansion and disordering under irradiation, whereas the Fe 3 O 4 layers do not exhibit noticeable changes. In contrast, positron annihilation spectroscopy revealed an evolution of cation vacancy point defects in the Fe 3 O 4 layers into larger vacancy clusters with increasing irradiation, while the cation vacancies in Cr 2 O 3 remained primarily as single vacancies and small clusters. The results suggest that the Fe 3 O 4 lattice can utilize the free volume of the larger vacancy clusters to relax but the small vacancies in the Cr 2 O 3 lattice do not facilitate relaxation. Comparing defect concentrations in the single layer films versus the heterostructure suggests that point defects may cross the interface from Fe 3 O 4 into Cr 2 O 3 . Together, these results enhance the understanding of the initial defect evolution mechanisms in oxide layers in harsh irradiation environments.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Elucidating the Role of Electric Fields in Fe Oxidation via an Environmental Atom Probe

Abstract We quantify the effects of intensely applied electric fields on the Fe oxidation mechanism. The specimen are pristine Fe single crystals exposing a variety of surface structures identified by field ion microscopy. These crystals are simultaneously exposed to low pressures of pure oxygen gas, on the order of 10 −7 mbar, while applying intense electric fields on their surface of several tens of volts per nanometer. The local composition of the different surface structures is probed directly and in real time using an Environmental Atom Probe and successfully compared with first principles‐based models. We found that rough Fe{244} and Fe{112} facets are more reactive toward oxygen than compact Fe{024} and Fe{011} facets. Results demonstrate that the influence of an electric field on the oxidation kinetics depends on the timescales that are involved as the system evolves toward equilibrium. The initial oxidation kinetics show that strong increases in electric fields facilitate the formation of an oxide. However, as one approaches equilibrium, high field values mitigate this formation. Ultimately, this study elucidates how high externally applied electric fields can be used to dynamically exploit reaction dynamics at the nanoscale towards desired products in a catalytic reaction at mild reaction conditions.

Lambeets, Sten V. [Physical and Computational Scie↗
DOE OSTI2025

Elucidating the Role of Electric Fields in Fe Oxidation via an Environmental Atom Probe

We quantify the effects of intensely applied electric fields on the Fe oxidation mechanism. The specimen are pristine Fe single crystals exposing a variety of surface structures identified by field ion microscopy. These crystals are simultaneously exposed to low pressures of pure oxygen gas, on the order of 10 −7 mbar, while applying intense electric fields on their surface of several tens of volts per nanometer. The local composition of the different surface structures is probed directly and in real time using an Environmental Atom Probe and successfully compared with first principles-based models. We found that rough Fe{244} and Fe{112} facets are more reactive toward oxygen than compact Fe{024} and Fe{011} facets. Results demonstrate that the influence of an electric field on the oxidation kinetics depends on the timescales that are involved as the system evolves toward equilibrium. The initial oxidation kinetics show that strong increases in electric fields facilitate the formation of an oxide. However, as one approaches equilibrium, high field values mitigate this formation. Ultimately, this study elucidates how high externally applied electric fields can be used to dynamically exploit reaction dynamics at the nanoscale towards desired products in a catalytic reaction at mild reaction conditions.

09 BIOMASS FUELS↗
DOE OSTI2025

Spin‐State and Clustering Effects in Fe‐Complex Negolytes for Near‐Neutral Aqueous Redox Flow Batteries

Cost-effective redox-active materials are essential for advancing redox flow batteries (RFBs). Iron, with its abundance and suitability as a redox couple, is a promising candidate; however, achieving stable and fast redox reactions in aqueous RFBs remains a challenge. Here, this study presents an Fe-based negolyte stabilized by a hexadentate ligand, where Fe–ligand bonds are enhanced through intermolecular interactions. The sulfonate-substituted Fe complex exhibits a formal potential of −0.44 V versus Ag/AgCl and an exceptionally high rate constant of 0.69 cm s −1 . Near-neutral RFBs incorporating 0.5 M Fe complex show excellent cycling stability, with no discernible capacity fading over 300 cycles. This performance is attributed to intermolecular hydrogen bonds that reinforce Fe–ligand coordination and promote the formation of stable trimeric clusters. Operando electrochemical Raman spectroscopy and density functional theory reveal that π-backdonation from Fe(II) to the imino-phenolate moiety further stabilizes the complex after reduction. In contrast, the hydroxyl-substituted complex exhibits inferior stability due to weaker hydrogen bonding and less pronounced π-backdonation. These findings underscore the importance of ligand design and intermolecular interactions in developing cost-effective, high-performance redox-active materials for aqueous RFBs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Minimizing particle aggregation in Sm 2 Fe 17 N 3 powders: A CaO-assisted reduction-diffusion approach

We report a novel synthesis of Sm 2 Fe 17 N 3 powders using a CaO-assisted reduction-diffusion (RD) approach. CaO plays a crucial role during mechanochemical processing – acting both as a dispersant and a surface coating agent, which helps to prevent agglomeration due to sintering of Sm 2 Fe 17 particles during the RD step. Together with the added dispersant, the CaO by-product formed during RD can be easily removed in the washing step resulting in fewer aggregated Sm 2 Fe 17 N 3 particles and lower oxygen contamination in the final product. The impact of varying CaO amounts was examined, and synthesis conditions were optimized to achieve phase-pure Sm 2 Fe 17 N 3 powders with less aggregation of magnetic particles. The powders synthesized with addition of 1 wt% CaO as dispersant exhibited the highest hard-magnetic properties: a coercivity (H c ) of 10.7 kOe and a maximum energy product ((BH) max ) of 17.3 MGOe. By densifying the Sm 2 Fe 17 N 3 powders using high-pressure spark plasma sintering, a bulk magnet with a (BH) max of 21.1 MGOe with 88 % of theoretical density was produced. In conclusion, reducing aggregation of the Sm 2 Fe 17 N 3 increases coercivity and remanence of these magnets.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Duration of O 2 Exposure Determines Dominance of Fe II vs CH 4 Production in Tropical Forest Soils

Temporal fluctuations in redox conditions influence the availability of Fe III and greenhouse gas emissions in humid upland soils. However, the impact of fluctuation duration on biogeochemical processes remains unclear. We hypothesized that rates of Fe III reduction and CH 4 production are sensitive to the duration of soil oxygenation. To test this, surface soil from the Luquillo Forest, Puerto Rico, was subjected to fluctuating redox conditions with an anoxic interval of 6 days followed by oxic intervals of either 8, 24, or 72 h. Shorter oxic intervals enhanced Fe reduction, while longer oxic intervals enhanced CH 4 emissions. As O 2 exposure decreased from 72 to 8 h, Fe reduction rates increased from 0.12 ± 0.02 to 0.26 ± 0.05 mmol kg –1 h –1 , whereas cumulative CH 4 decreased from 44.0 ± 4.7 to 12.7 ± 4.6 μmol kg –1 . 13 C-amino acid spikes were preferentially incorporated into the DNA of iron reducers (Anaeromyxobacter sp.) in the shorter oxic treatment (8 h vs 24 h), suggesting that Fe reducers are less inhibited by shorter periods of oxidation. Conversely, longer oxygen pulses appear to suppress Fe reducers more than methanogens, leading to increased CH 4 emissions. These findings highlight the role of the redox oscillation length in modulating biogeochemical processes and greenhouse gas emissions in soils.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Local Inversion Symmetry Breaking and Thermodynamic Evidence for Ferrimagnetism in Fe 3 GaTe 2

The layered compound Fe 3 GaTe 2 is attracting attention due to its high Curie temperature, low dimensionality, and the presence of topological spin textures above room temperature, making Fe 3 GaTe 2 a good candidate for applications in spintronics. Here, in this study, we show, through transmission electron microscopy (TEM) techniques, that Fe 3 GaTe 2 single crystals break local inversion symmetry while maintaining global inversion symmetry according to X-ray diffraction. Coupled to the observation of Néel skyrmions via Lorentz-TEM, our structural analysis provides a convincing explanation for their presence in centrosymmetric materials. Magnetization measurements as a function of the temperature displays a sharp first-order thermodynamic phase-transition leading to a reduction in the magnetic moment. This implies that the ground state of Fe 3 GaTe 2 is globally ferrimagnetic and not a glassy magnetic state composed of ferrimagnetic, and ferromagnetic domains as previously claimed. Neutron diffraction studies indicate that the ferromagnetic to ferrimagnetic transition upon reducing the external magnetic field is associated with a change in the magnetic configuration/coupling between Fe1 and Fe2 moments. We observe a clear correlation between the hysteresis observed in both the skyrmion density and the magnetization of Fe 3 GaTe 2 . This indicates that its topological spin textures are affected by the development of ferrimagnetism upon cooling. Observation, via magnetic force microscopy, of magnetic bubbles at the magnetic phase boundary suggests skyrmions stabilized by the competition among magnetic phases and distinct exchange interactions. Our study provides an explanation for the observation of Néel skyrmions in centrosymmetric systems, while exposing a correlation between the distinct magnetic phases of Fe 3 GaTe 2 and topological spin textures.

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

Enhanced production of 60 Fe in massive stars

Massive stars are a major source of chemical elements in the cosmos, ejecting freshly produced nuclei through winds and core-collapse supernova explosions into the interstellar medium. Among the material ejected, long-lived radioisotopes, such as 60 Fe (iron) and 26 Al (aluminum), offer unique signs of active nucleosynthesis in our galaxy. There is a long-standing discrepancy between the observed 60 Fe/ 26 Al ratio by γ-ray telescopes and predictions from supernova models. This discrepancy has been attributed to uncertainties in the nuclear reaction networks producing 60 Fe, and one reaction in particular, the neutron-capture on 59 Fe. Here we present experimental results that provide a strong constraint on this reaction. We use these results to show that the production of 60 Fe in massive stars is higher than previously thought, further increasing the discrepancy between observed and predicted 60 Fe/ 26 Al ratios. The persisting discrepancy can therefore not be attributed to nuclear uncertainties, and points to issues in massive-star models.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Structural basis of the promiscuity of the unusual Fe(II) and 2-oxoglutarate dependent human aspartate/asparagine-β-hydroxylase

Protein-hydroxylation catalysed by Fe(II) and 2-oxoglutarate (2OG) dependent oxygenases is an important regulatory mechanism in human biology. Such oxygenases typically coordinate their Fe(II) cofactor via a conserved triad of an aspartate- or glutamate- and two histidine-residues. By contrast, aspartate/asparagine β-hydroxylase (AspH), which catalyses asparagine/aspartate-residue oxidation in epidermal growth factor-like domains (EGFDs), has only two histidine-residues (H679, H725), with a water occupying the site normally occupied by an aspartate- or glutamate-residue. We describe mechanistic studies with catalytically active AspH crystals. Turnover studies with single crystals under cryogenic conditions give (3 R)-hydroxylated EGFDs with the product alcohol coordinating Fe(II) trans to H725. Time-resolved serial crystallography of microcrystals using an acoustic droplet ejection system, coupled to X-ray emission analyses, demonstrate turnover within 1.5 s, giving a product complex in which Fe(II) is regenerated. Solution and crystallographic studies with the O 2 surrogate nitric oxide imply O 2 binds to Fe(II) trans to H725. The additional Fe-chelating water is maintained throughout AspH catalysis and is not directly involved in substrate hydroxylation, because O 2 is the sole oxygen source in alcohol products, as shown by 18 O labelling studies. The results reveal how AspH accommodates both aspartate- and asparagine-substrates and will assist in efforts targeting AspH for cancer treatment.

de Munnik, Mariska↗
DOE OSTI2025

Emergence of heavy-fermion behavior and distorted square nets in partially vacancy-ordered Y 4 Fe x Ge 8 (1.0 ≤ x ≤ 1.5)

Disorders in intermetallic systems belonging to the CeNiSi 2 -family are frequently overlooked. Even compounds presumed to be stoichiometric, such as YFeGe 2 , can be misidentified. Here, in this study, we report a series of Y 4 Fe x Ge 8 (1.0 ≤ x ≤ 1.5) compounds and show, using high-resolution synchrotron X-ray diffraction, that they feature asymmetrical structural distortions in the Fe and Ge sites that lead to a superstructure with partially ordered Fe vacancies and distorted Ge square-net in the triclinic crystal system, space group P[1 with combining macron] with a = 11.4441(3) Å, b = 32.7356(7) Å, c = 11.4456(3) Å, α = 79.6330(10)°, β = 88.3300(10)°, and γ = 79.6350 (10)°. The unit cell is 16 times the conventional orthorhombic cell with the space group Cmcm. We identified the lower and upper limits for Fe in Y 4 Fe x Ge 8 (1.0 ≤ x ≤ 1.5). Our physical property measurements yielded a Sommerfeld coefficient γ = 39.8 mJ mole −1 K −2 , a Kadowaki–Woods ratio of 1.2 × 10 −5 μΩ cm mole 2 K 2 mJ −2 , and a Wilson ratio of 1.83, suggesting heavy fermion behavior in the absence of f electrons, a rather rare case. Furthermore, we observed strong spin frustration and noted findings indicating possible superconductivity associated with the Fe content.

Zhao, Hengdi [Argonne National Laboratory (ANL), A↗
DOE OSTI2026

Electronic Origin of Delicate Antiferromagnetism in Fe 𝑥 ⁢NbS 2

Among the family of intercalated transition-metal dichalcogenides (TMDs), Fe 𝑥 ⁢NbS 2 is found to possess unique current-induced resistive switching behaviors, tunable antiferromagnetic states, and a commensurate charge order, all of which are tied to a critical Fe doping of 𝑥 𝑐 = 1/3. However, the electronic origin of such extreme stoichiometry sensitivities remains unclear. Combining angle-resolved photoemission spectroscopy (ARPES) with density functional theory (DFT) calculations, we identify and characterize a dramatic eV-scale electronic restructuring that occurs across the 𝑥𝑐. Moment-carrying Fe 3⁢𝑑 𝑧 2 electrons manifest as narrow bands within 200 meV of the Fermi level, distinct from other transition metal intercalated TMD magnets. These states strongly hybridize with itinerant electrons in the TMD layer and rapidly lose coherence above 𝑥 𝑐 due to correlation-driven effects. This sudden quasiparticle decoherence collapses the Fe-Nb hybridization, which explicitly suppresses the out-of-plane effective Fe-Fe exchange interaction, driving the transformation of the magnetic ground state from an antiferromagnetic stripe phase to a zigzag phase. Furthermore, these observations resemble the exceptional electronic and magnetic sensitivity of strongly correlated systems, and demonstrate that quantifying orbital-specific hybridization via ARPES offers an alternative pathway to evaluate effective magnetic exchange in metallic magnets, complementing inelastic neutron and resonant x-ray scattering probes.

Angle-resolved photoemission spectroscopy↗