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DOE OSTI2026

Block-Type Antiferromagnetism in Single Chain Quasi-One-Dimensional K 3 ⁢Fe 2 ⁢Se 4

One-dimensional (1D) structures provide a unique platform to study the correlated quantum interactions and phase transitions such as unconventional magnetism and superconducting states. Here, we report that iron chalcogenide K 3 ⁢Fe 2 ⁢Se 4 exhibits an unusual block-type canted antiferromagnetic (AFM) order with a clear single chain quasi-1D structure, which is structurally different from the two-leg ladder BaFe 2 ⁢Se 3 , through both experimental measurements and density matrix renormalization group (DMRG) calculations. The narrow bandgap semiconductor K 3 ⁢Fe 2 ⁢Se 4 has a quasi-1D edge-shared FeSe4 tetrahedra chain structure and orders antiferromagnetically below 110 K. The magnetic moments couple antiferromagnetically along the quasi-1D chain direction of the 𝑏 axis and form an up-down-down-up (↑−↓−↓−↑)–like spin structure with a commensurate propagation vector 𝒌=⁢(0,0,0), where block-type spin ↑−↑ or ↓−↓ coupling are between the longer Fe-Fe bonds of the quasi-1D chain. DMRG results show that block antiferromagnetic state is stable in K 3 ⁢Fe 2 ⁢Se 4 and reveal that the block-ordered arrangement of Fe 2.5+ ions spins arise from the competition between ferromagnetic and AFM interaction in the presence of strong electronic correlation. Our research results not only report the discovery of a clear block-type canted antiferromagnetic structure in a real quasi-1D chain material but also provide a theoretical approach to understand the block-type antiferromagnetism in quasi-1D iron chalcogenides.

antiferromagnetism↗

DOE OSTI2024

Possible coexistence of magnetism and paramagnetic singularity in lightly Fe-doped WTe 2

Topological semimetals possess nodal or nodal-line phases where conduction and valence bands touch at points or lines in momentum space, respectively. Such band touching is symmetry protected and gives rise to exotic and interesting electronic properties. Coupling topological order with magnetism provides a platform for exploring time-reversal (TR) symmetry breaking topological physics, such as axion electrodynamics, inverse spin-galvanic effect, and the quantized anomalous Hall effect. The Weyl semimetal (WSM) requires breaking either TR symmetry or lattice inversion symmetry (I). By doping inversion-symmetry-broken WSM with magnetic dopants, one can expect to create a WSM with both symmetries breaking simultaneously. Here, structural, electrical, and magnetic properties of Fe x ⁢W 1–x Te 2 (x = 0 and 0.011) are reported. It is revealed that, with a small Fe doping concentration (x = 0.011), a ferromagnetism is induced at low temperature (<10 K). Scanning tunneling microscopy and spectroscopy measurements in Fe 0.011 ⁢W 0.989 ⁢Te 2 further reveal only substitution and no intercalated dopants being observed. The probabilities of the Fe substitutions at the two nonequivalent W sites are quantified with equal probability. The dl/dV point spectra indicates that the Fe substitution in WTe 2 manifests itself as electron doping regardless of doping sites. The results clearly reveal the possible coexistence of magnetism and Weyl points in the lightly Fe doped WTe2 at low temperature. Furthermore, this provides an ideal system for further study on the interplay between the topological Weyl points and the TR symmetry breaking.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Ab initio prediction of rapid kinetics of Fe impurities in δ -Pu

Here, we study the formation energies of iron impurities in δ-Pu within spin–orbital-polarized density functional theory (SOP-DFT). The thermodynamic solubility limit of iron in δ-Pu is calculated, indicating low miscibility. We show that surprisingly, Fe impurities at equilibrium are almost equally likely to occupy octahedral interstitial sites or substitutional sites, with slight preference for the former. In contrast, we find the energy of the tetrahedral interstitial Fe to be nearly 1 eV higher than the octahedral one. We explore the energy landscape for Fe impurity hopping diffusion and conclude that Fe impurities in δ-Pu are divided into two populations: (i) Immobile substitutional Fe impurities and (ii) highly mobile interstitial Fe impurities. The latter, (ii), migrate between octahedral interstitial sites with an energy barrier of around 0.2 eV. The energy barrier for exchange between the two populations is calculated to exceed 0.7 eV. Finally, we discuss the role of magnetic order on the impurity energetics.

Atomic structure↗

DOE OSTI2025

Tritium Trapping Thermodynamics by Point Defects at Interfacial Fe-Al Phases of the Aluminide Coating

Density functional theory (DFT) simulations have been carried out to evaluate the potential for tritium trapping by metal vacancies in four phases (i.e., (Fe, Cr, Ni), AlFe 3 , NiAl, and AlFe) identified near the interface between the Al coating and 316 stainless steel (316 SS) cladding. In addition, an ab initio thermodynamics approach has been employed to predict the temperature and T 2 -partial pressure dependence on the thermodynamics of tritiated defects. Key results in this work suggest that metal vacancies in the four phases have the potential to favorably trap tritium species. This thermodynamic trend can be correlated to the high energy cost of having an interstitial tritium in the lattice, which has been calculated to be at least 0.48 eV. By combining the results of this study with previous theoretical works investigating tritium behavior in other Fe-Al phases identified in the aluminide coating, suggest that metal vacancies are generally able to trap tritium in various Fe-Al aluminide phases. Especially, it was found that Al vacancies are the most efficient to trap tritium, followed by Fe vacancies, then Ni and Cr vacancies. Strong interactions between tritium and the metal vacancies are occurring by the formation of Fe—T bonds. The formation of Cr—T, Ni—T, or Al—T bonds are found less energetically favorable than Fe—T bonds.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1971

Relationship between Fe /+/ ions and equatorial spread F.

Evaluation of observations from the retarding potential analyzer on Ogo 6 near the magnetic equator, demonstrating an intimate relationship between the presence of Fe(+) ions and irregularities in the total ion concentration. The ionospheric irregularities (or structure) are probably another manifestation of equatorial spread F, although this has not yet been verified. Nearly half the nighttime equatorial crossings below 700 km exhibit both Fe(+) and structure, but only 10% of the passes without Fe(+) have structure. Approximately one-third of the passes with Fe(+) are not structured, which indicates that Fe(+) may be a necessary but not sufficient condition for structure formation. The Atlantic region shows an extremely high and detailed correlation between Fe(+) ions and the irregularities.

Hanson, W. B.↗

NASA NTRS1981

Fragmentation of Fe nuclei on carbon, hydrogen and CH2 targets. I - Individual charge changing and total cross sections. II - Isotopic cross sections

The fragmentation of Fe nuclei in carbon and CH2 targets at energies of 650, 800, and 950 MeV/nuc has been studied. Direct measurements of the interaction between Fe nuclei and the carbon and CH2 targets were carried out. The Fe to H charge changing cross sections derived for selected nuclei showed a clear energy dependence, consistent with the results of Westfall et al. (1979). Values for the total inelastic cross section Fe to H charge changing were obtained by two methods: the first method involved subtracting the total CH2 and C cross sections (values of 703 plus or minus 9 mb and 65 plus or minus 10 mb at 950 MeV/nuc and 650 MeV/nuc, respectively were obtained). The same cross sections were obtained by adding the individual charge changing cross sections. A cross section for Fe to fragment into lower mass Fe isotopes of 65 plus or minus 5 mb was also observed, giving total inelastic mass changing cross sections of 768 plus or minus 11 mb and 716 plus or minus 12 mb, respectively. In addition, the individual isotopic cross sections for Z equals 16-25 are reported.

Brautigam, D. A.↗

NASA NTRS1985

Observation of super high energy big family with large scale Fe emulsion chambers

In order to get higher efficiencies for detecting hadrons and to make technical improvements in the chamber structure, the Mt. Kambala Emulsion Chamber Collaboration constructed 57 sq. m. of Fe chamber, with thickness 29 c.u.(1c.u.=17.6 mm Fe), using 300 tons of Fe plates and made the first exposure from Sept., 1982 to May, 1984. The photosensitive layers consist of X-ray films of Sakura N type, Fuji No. 100 type and Tianjin III type, some of them contain also emulsion plates of Fuji ET7B type. They are inserted between the Fe plates at 2 c.u., beginning at 5 c.u. from the chamber top. In a number of blocks, 3 mm spacings are provided at every 2 c.u. of Fe plates to facilitate the replacement of photosensitive layers, without disassembling the chamber. On the bottom of the chamber Fe plates of thickness 9 mm are placed in order to shield the chamber from the radioactivities of the ground. An event, numbered K2 58 of visible energy sigma E sub gamma = 7345 TeV was found in this exposure. No obvious halo is seen in the event and all the showers are clearly separated and easy to measure. A brief report of the preliminary results is presented.

Source record↗

NASA NTRS1985

Broad emission features in QSOs and active galactic nuclei. II - New observations and theory of Fe II and H I emission

Seven QSOs of low to intermediate redshift are characterized on the basis of: 320-850-nm spectra obtained with the UVITS spectrograph and image-dissector scanner at the f/9 Cassegrain focus of the 2.7-m reflecting telescope at McDonald Observatory; improved model calculations for the Fe II, Mg II, and Balmer lines and the Balmer continuum; and the theoretical results of Netzer and Wills (1983). The data are presented in tables, spectra, and difference spectra and described in detail. Fe II is found to be the largest contributor to the emission line spectrum, with strong UV Fe II lines in all QSOs (regardless of the strength of the optical Fe II lines) and an abundance ratio suggesting a factor-of-three overabundance of Fe relative to Mg and probably H. A discrepancy between the observed Fe II strength and the predictions of dustless standard photoionization models is noted, and the addition of a high-density component to the models is suggested.

Wills, B. J.↗

NASA NTRS1988

Iron-base superalloys - A phase analysis of the multicomponent system (Fe-Mn-Cr-Mo-Nb-Al-Si-C)

In the course of studies on the iron-rich multicomponent system Fe-Mn-Cr-Mo-Nb-Al-Si-C, work was concentrated on pertinent quinary and six-component combinations namely Fe-Mn-Al-Si-C, Fe-Cr-Al-Si-C and Fe-Mn-Cr-Al-Si-C which had been elaborated at 65, 72, and 80 wt pct Fe. Manganese acts as a strong stabilizer for the cementite carbide. Chromium seems to stabilize the iron aluminide Fe2Al5 which forms in a considerable amount within an alloy of nominal composition Fe(65)Mn(15)Cr(12)Al(5)Si(2)C(1) (percent by weight). Although the Mn3AlC carbide is, like Fe3AlC, a perovskite carbide, manganese does not appear to favor the formation of the perovskite carbide. Because of the relatively low sintering temperature (700 C), for al large portion of the samples equilibria conditions are not always reached.

Gupta, H.↗

NASA NTRS1993

Extreme optical Fe II emission in luminous IRAS active galactic nuclei

Results of a program of studies and observations of strong optical Fe II emission in luminous and ultraluminous IRAS AGN are presented. New spectroscopic observations and studies of three known ultraluminous IRAS AGN with extreme optical Fe II emission, the discovery that PHL 1092 is a new ultraluminous IRAS AGN, and the detection of two new AGN with strongly variable flux in the optical Fe II emission lines are reported. These results are used to test the correlations between the Fe II emission and properties at other wavelengths such as the L(IR) and the radio emission. IR AGN with extreme Fe II emission are found to belong to a very important group of AGN, whose properties provide insight into the origin of the extreme Fe II emission and into the relation between the starburst and AGN phenomena.

Lipari, Sebastian↗

NASA NTRS1995

Near-infrared (Fe II) and Pa Beta imaging and spectroscopy of Arp 220

We have imaged the ultraluminous infrared galaxy Arp 220 in light of the near-infrared (Fe II) 1.257 micron and Pa-beta lines, and have obtained spectra in the J- and H-band atmospheric windows. Arp 220 is a strong source of (Fe II) and Pa-beta emission, with luminosities of 1.3 x 10(exp 41) and 9.2 x 10(exp 40) ergs/s, respectively. The (Fe II) and Pa-beta emission are both extended over the central 2 sec-3 sec, but with different morphologies. We suggest that the extended (Fe II) emission is produced through the interaction of fast shocks with ambient gas in the interstellar medium (ISM) at the base of the outflowing, supernovae-driven superwind mapped by Heckman et al. (1987). The bolometric luminosity of the starburst required to power this wind is estimated to be at least 2 x 10(exp 11) solar luminosity. If the spatially unresolved (Fe II) emission is produced via a large number of supernova remnants, the implied rate is approximately 0.6/yr. The overall luminosity of such a starburst could account for a large fraction (1/2-1/3) of the Arp 220 energy budget, but the large deficit of ionizing photons (as counted by the Pa-beta luminosity) requires that the starburst be rapidly declining and/or have a low upper mass cutoff. Alternatively, dust may effectively compete with the gas for ionizing photons, or much of the ionizing radiation may escape through 'holes' in the ISM. It is also possible that a buried active galactic nuclei (AGN) produces a large fraction of the unresolved (Fe II) and Pa-beta emission. We briefly discuss these possibilities in light of these new imaging and spectroscopic data.

Armus, L.↗

NASA NTRS1995

Exploring the temperature structure of coronal holes with a novel combination of visible Fe lines

The difficulty in establishing the temperature structure and temperature gradient within coronal holes from limb observations is due to the frequent veiling of coronal holes by hotter and denser quiet regions often surrounding them and shaping their boundaries. Nevertheless probing the coronal hole medium itself can be made with a judicious choice of spectral lines. We show how a set of visible forbidden Fe lines, namely Fe IX 3801, Fe X 6374 and Fe Xl 7892 A which are sensitive to plasma temperatures less than or equal to 10(exp 6) K can achieve this purpose. We propose to use these lines in a coordinated manner with coronagraph observations. In addition observations made with the Fe XIV 5303 A line should yield information about any hot material intercepting the line of sight. The proposed combination of these Fe lines offers a very powerful diagnostic tool for coronal hole temperatures and structures.

Habbal, Shadia Rifai↗

NASA NTRS2001

Application of Fe Isotopes to the Search for Life and Habitable Planets

The relatively new field of Fe isotope geochemistry can make important contributions to tracing the geochemical cycling of Fe, which bears on issues such as metabolic processing of Fe, surface redox conditions, and development of planetary atmospheres and biospheres. It appears that Fe isotope fractionation in nature and the lab spans about 4 per mil (%) in Fe-56/Fe-54, and although this range is small, our new analytical methods produce a precision of +/- 0.05% on sample sizes as small as 100 ng (10(exp -7) g); this now provides us with a sufficient "signal-to-noise" ratio to make this isotope system useful. We review our work in three areas: 1) the terrestrial and lunar rock record, 2) experiments on inorganic fractionation, and 3) experiments involving biological processing of Fe. Additional information is contained in the original extended abstract.

Johnson, Clark M.↗

NASA NTRS2001

The Effect of Changes in the ASCA Calibration on the Fe-K Lines in Active Galaxies

The ASCA calibration has evolved considerably since launch and indeed, is still evolving. There have been concerns in the literature that changes in the ASCA calibration have resulted in the Fe-K lines in active galaxies (AGN) now being systematically narrower than was originally thought. If this were true, a large body of ASCA results would be impacted. In particular, it has been claimed that the broad red wing (when present) of the Fe-K line has been considerably weakened by changes in the ASCA calibration. We demonstrate explicitly that changes in the, ASCA calibration over a period of about eight years have a negligible effect on the width, strength, or shape of the Fe-K lines. The reduction in both width and equivalent width is only approximately 8% or less. We confirm this with simulations and individual sources, as well as sample average profiles. The average profile for type 1 AGN is still very broad, with the red wing extending down to approximately 4 keV. The reason for the claimed, apparently large, discrepancies is that in some sources the Fe-K line is complex, and a single-Gaussian model, being an inadequate description of the line profile, picks up different portions of the profile with different calibration. However, one cannot make inferences about calibration or astrophysics of the sources using models which do not describe the data. Better modeling of the Fe-K in such cases gives completely consistent results with both old and current calibration. Thus, inadequate modeling of the Fe-K line in these sources can seriously underestimate the line width and equivalent width, and therefore lead to incorrect deductions about the astrophysical implications.

Yaqoob, T.↗

NASA NTRS2001

FE K EMISSION AND ABSORPTION FEATURES IN THE XMM-EPIC SPECTRUM OF THE SEYFERT GALAXY IC 4329A

We present a re-analysis of the XMM-Newton long-look of the X-ray bright Seyfert galaxy IC 4329a. The Fe K bandpass is dominated by two peaks, consistent with emission from neutral or near-neutral Fe Ka and KP. A relativistic diskline model whereby both peaks are the result of one doubly-peaked diskline profile is found to be a poor description of the data. Models using two relativistic disklines are found to describe the emission profile well. A low-inclination, moderately-relativistic dual-diskline model is possible if the contribution from narrow components, due to distant material, is small or absent. A high-inclination, moderately relativistic profile for each peak is possible if there are roughly equal contributions from both the broad and narrow components. Upper limits on Fe XXV and Fe XXVI emission and absorption at the systemic velocity of IC 4329a are obtained. We also present the results of RXTE monitoring of this source obtained so far; the combined XMM-Newton and RXTE data sets allow us to explore the time-resolved spectral behavior of this source on time scales ranging from hours to 2 years. We find no strong evidence for variability of the Fe Ka emission line on any time scale probed, likely due to the minimal level of continuum variability. We detect a narrow absorption line, at a energy of 7.68 keV in the rest frame of the source; its significance has been confirmed using Monte Carlo simulations. This feature is most likely due to absorption from Fe XXVI blueshifted to approximately 0.1c relative to the systemic velocity, making IC 4329a the lowest-redshift AGN known with a high-velocity, highly-ionized outflow component. As is often the case with similar outflows seen in high-luminosity quasars, the estimated mass outflow rate is larger than the inflow accretion rate, signaling that the outflow represents a substantial portion of the total energy budget of the AGN. The outflow could arise from a radiatively-driven disk wind, or it may be in the form of a discrete, transient blob of ejected material.

Markowitz, A.↗

NASA NTRS2006

Formation of "Chemically Pure" Magnetite from Mg-Fe-Carbonates Implications for the Exclusively Inorganic Origin of Magnetite and Sulfides in Martian Meteorite ALH84001

Magnetite and sulfides in the black rims of carbonate globules in Martian meteorite ALH84001 have been studied extensively because of the claim by McKay et al. that they are biogenic in origin. However, exclusively inorganic (abiotic) processes are able to account for the occurrence of carbonate-sulfide-magnetite assemblages in the meteorite. We have previously precipitated chemically zoned and sulfide-bearing carbonate globules analogous to those in ALH84001 (at less than or equal to 150 C) from multiple fluxes of variable-composition Ca-Mg-Fe-CO2-S-H2O solutions. Brief heating of precipitated globules to approx. 470 C produced magnetite and pyrrhotite within the globules by thermal decomposition of siderite and pyrite, respectively. We have also shown that morphology of magnetite formed by inorganic thermal decomposition of Fe-rich carbonate is similar to the morphology of so-called biogenic magnetite in the carbonate globules of ALH84001. Magnetite crystals in the rims of carbonate globules in ALH84001 are chemically pure [Note: "Chemically pure" is defined here as magnetite with Mg at levels comparable or lower than Mg detected by [8] in ALH84001 magnetite]. A debate continues on whether or not chemically pure magnetite can form by the thermal decomposition of mixed Mg-Fe-carbonates that have formed under abiotic conditions. Thomas-Keprta et al. argue that it is not possible to form Mg-free magnetite from Mg-Fe-carbonate based on thermodynamic data. We previously suggested that chemically pure magnetite could form by the thermal decomposition of relatively pure siderite in the outer rims of the globules. Mg-Fe-carbonates may also thermally decompose under conditions conducive for formation of chemically pure magnetite. In this paper we show through laboratory experiments that chemically pure magnetite can form by an inorganic process from mixed Mg-Fe-carbonates.

Golden, D. C.↗

NASA NTRS2011

Observations of the Minor Species Al, Fe and Ca(+) in Mercury's Exosphere

We report the first detections of Al and Fe, and strict upper limits for Ca(+) in the exosphere of Mercury, using the HIRES spectrometer at the Keck I telescope. We report observed 4-sigma tangent columns of 1.5x10(exp 7) Al atoms per square centimeter at an altitude of 1220 km (1.5 Mercury radii (R(sub M)) from planet center), and that for Fe of 1.6 x 10 per square centimeter at an altitude of 950 km (1.4 R(sub M)). The observed 3-sigma Ca(+) column was 3.9x10(exp 6) ions per square centimeter at an altitude of 1630 km (1.67 R(sub M). A simple model for zenith column abundances of the neutral species were 9.5 x 10(exp 7) Al per square centimeter, and 3.0 x 10(exp 8) Fe per square centimeter. The observations appear to be consistent with production of these species by impact vaporization with a large fraction of the ejecta in molecular form. The scale height of the Al gas is consistent with a kinetic temperature of 3000 - 9000 K while that of Fe is 10500 K. The apparent high temperature of the Fe gas would suggest that it may be produced by dissociation of molecules. A large traction of both Al and Fe appear to condense in a vapor cloud at low altitudes.

Bida, Thomas A.↗

NASA NTRS2014

Recycling of Oceanic Lithosphere: Water, fO2 and Fe-isotope Constraints

Spinel peridotite and garnet pyroxenite xenoliths from Hawaii provide important clues about the composition of the oceanic lithosphere, and can be used to assess its contribution to mantle heterogeneity upon recycling. The peridotites have lower bulk H2O (approximately 70-114 ppm) than the MORB source, qualitatively consistent with melt depletion. The garnet pyroxenites (high pressure cumulates) have higher H2O (200-460 ppm, up to 550 ppm accounting for phlogopite) and low H2O/Ce ratios (less than 100). The peridotites have relatively light Fe-isotopes (delta Fe -57 = -0.34 to 0.13) that decrease with increasing depletion, while the pyroxenites are significantly heavier (delta Fe-57 up to 0.3). The observed xenolith, as well as MORB and OIB total Fe-isotope variability is larger that can be explained by existing melting models. The high H2O and low H2O/Ce ratios of pyroxenites are similar to estimates of EM-type OIB sources, while their heavy delta Fe-57 are similar to some Society and Cook-Austral basalts. Therefore, recycling of mineralogically enriched oceanic lithosphere (i.e. pyroxenites) may contribute to OIB sources and mantle heterogeneity. The Fe(3+)/Sigma systematics of these xenoliths also suggest that there might be lateral redox gradients within the lithosphere, between juxtaposed oxidized spinel peridotites (deltaFMQ = -0.7 to 1.6, at 15 kb) and more reduced pyroxenites (deltaFMQ = -2 to -0.4, at 20-25kb). Such mineralogically and compositionally imposed fO2 gradients may generate local redox melting due to changes in fluid speciation (e.g. reduced fluids from pyroxenite encountering more oxidized peridotite). Formation of such incipient, small degree melts could further contribute to metasomatic features seen in peridotites, mantle heterogeneity, as well as the low velocity and high electrical conductivity structures near the base of the lithosphere and upper mantle.

Bizmis, M.↗