Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “IRON COMPOUNDS”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

PREDICTION OF THE SPECTROSCOPIC PARAMETERS OF NEW IRON COMPOUNDS: HYDRIDE OF IRON CYANIDE/ISOCYANIDE, HFeCN/HFeNC

Iron is the most abundant transition metal in space. Its abundance is similar to that of magnesium, and until today only, FeO and FeCN have been detected. However, magnesium-bearing compounds such as MgCN, MgNC, and HMgNC are found in IRC+10216. It seems that the hydrides of iron cyanide/isocyanide could be good candidates to be present in space. In the present work we carried out a characterization of the different minima on the quintet and triplet [C, Fe, H, N] potential energy surfaces, employing several theoretical approaches. The most stable isomers are predicted to be hydride of iron cyanide HFeCN, and isocyanide HFeNC, in their {sup 5}Δ states. Both isomers are found to be quasi-isoenergetics. The HFeNC isomer is predicted to lie about 0.5 kcal/mol below HFeCN. The barrier for the interconversion process is estimated to be around 6.0 kcal/mol, making this process unfeasible under low temperature conditions, such as those in the interstellar medium. Therefore, both HFeCN and HFeNC could be candidates for their detection. We report geometrical parameters, vibrational frequencies, and rotational constants that could help with their experimental characterization.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1972

An ERTS multispectral scanner experiment for mapping iron compounds

There are no author-identified significant results in this report. An experimental plan for enhancing spectral features related to the chemical composition of geological targets in ERTS multispectral scanner data is described. The experiment is designed to produce visible-reflective infrared ratio images from ERTS-1 data. Iron compounds are promising remote sensing targets because they display prominent spectral features in the visible-reflective infrared wavelength region and are geologically significant. The region selected for this ERTS experiment is the southern end of the Wind River Range in Wyoming. If this method proves successful it should prove useful for regional geologic mapping, mineralogical exploration, and soil mapping. It may also be helpful to ERTS users in scientific disciplines other than geology, especially to those concerned with targets composed of mixtures of live vegetation and soil or rock.

Vincent, R. K.↗
NASA NTRS1973

An ERTS multispectral scanner experiment for mapping iron compounds.

An experiment is described which is designed to produce visible-reflective infrared ratio images from ERTS satellite data. The ERTS-A multispectral scanner has two channels in the visible-reflective infrared wavelength region which should be capable of duplicating aircraft scanner results. The average reflectances in the four ERTS-A MSS spectral bands for a few minerals and some vegetation are tabulated. The mineral laboratory samples were granular, with a particle diameter range of 250 to 1200 micrometer. If there were no spectral atmospheric or illumination variation effects, the ratio of energies in band 1 to band 4 would permit discrimination of pyroxenes (found in basic and ultrabasic rocks), quartz (found in acidic rocks), limonite and hematite (iron oxides), and green vegetation, on the basis of their respective ratio magnitudes.

Vincent, R. K.↗
NASA NTRS1973

Task 10: an ERTS Experiment for Mapping Iron Compounds, 1383

The author has identified the following significant results. Preliminary results of a spectral ratioing technique are shown for a region at the southern end of the Wind River Range, Wyoming. Digital ratio graymaps and analog ratio images have been produced for the test site, but ground truth is not yet available for thorough interpretation of these products. ERTS-1 analog ratio images were found generally better than either ERTS-1 single channel images or high altitude aerial photos for the discrimination of vegetation from non-vegetation in the test site region. Some linear geological features smaller than the ERTS-1 spatial resolution are seen as well in ERTS-1 ratio and single channel images as in high altitude aerial photography. Geochemical information appears to be extractable from ERTS-1 data. Good preliminary quantitative agreement between ERTS-1 derived ratios and laboratory derived reflectance ratios of rocks and minerals encourage plans to use lab data as training sets for a simple ratio gating logic approach to automatic recognition maps. Empirical atmospheric corrections indicate that atmospheric corrections are needed to make the ratio method, and possibly other types of data processing, consistent over large geographical and temporal displacements.

Vincent, R. K.↗
NASA NTRS1976

Assessment of mapping exposed ferrous and ferric iron compounds using Skylab-EREP data

The author has identified the following significant results. The S190B color photography is as useful as LANDSAT data for the mapping of color differences in the rocks and soils of the terrain. An S192 ratio of 0.79 - 0.89 and 0.93 - 1.05 micron bands produced an apparently successful delineation of ferrous, ferric, and other materials, in agreement with theory and ratio code studies. From an analysis of S191 data, basalt and dacite were separated on the basis of differences in spectral emissivity in the 8.3 - 12 micron region.

Vincent, R.↗
DOE OSTI2017

Possible bicollinear nematic state with monoclinic lattice distortions in iron telluride compounds

Here, iron telluride (FeTe) is known to display bicollinear magnetic order at low temperatures together with a monoclinic lattice distortion. Because the bicollinear order can involve two different wave vectors (π/2,π/2) and (π/2,–π/2), symmetry considerations allow for the possible stabilization of a nematic state with short-range bicollinear order coupled to monoclinic lattice distortions at a T S higher than the temperature T N where long-range bicollinear order fully develops. As a concrete example, the three-orbital spin-fermion model for iron telluride is studied with an additional coupling ˜λ 12 between the monoclinic lattice strain and an orbital-nematic order parameter with B 2 g symmetry. Monte Carlo simulations show that with increasing ˜λ 12 the first-order transition characteristic of FeTe splits and bicollinear nematicity is stabilized in a (narrow) temperature range. In this new regime, the lattice is monoclinically distorted and short-range spin and orbital order breaks rotational invariance. A discussion of possible realizations of this exotic state is provided.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Prediction of exotic magnetic states in the alkali-metal quasi-one-dimensional iron selenide compound Na 2 FeSe 2

The magnetic and electronic phase diagram of a model for the quasi-one-dimensional alkali-metal iron selenide compound Na 2 FeSe 2 is presented. The novelty of this material is that the valence of iron is Fe 2+ , contrary to most other iron-chain compounds with valence Fe 3+ . Using first-principles techniques, we developed a three-orbital tight-binding model that reproduces the ab initio band structure near the Fermi level. Including Hubbard and Hund couplings and studying the model via the density-matrix renormalization group and Lanczos methods, we constructed the ground-state phase diagram. A robust region where the block state ↑↑↓↓↑↑↓↓ is stabilized was unveiled. The analog state in iron ladders, employing 2×2 ferromagnetic blocks, is by now well established, but in chains a block magnetic order has not been observed yet in real materials. The phase diagram also contains a large region of canonical staggered spin order ↑↓↑↓↑↓↑ at very large Hubbard repulsion. At the block-to-staggered transition region, an exotic phase is stabilized with a mixture of both states: an inhomogeneous orbital-selective charge density wave with the exotic spin configuration ↑↑↓↑↓↓↑↓. Our predictions for Na 2 FeSe 2 may guide crystal growers and neutron-scattering experimentalists towards the realization of block states in one-dimensional iron selenide chain materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Oxidation in Ca/K-1144 iron-based superconductors polycrystalline compounds

Iron-based superconductors (IBSCs) are a class of material under investigation for the development of superconducting wires in the low-temperature-high magnetic fields power application. Among the various families of IBSCs, the 1144 CaKFe$_4$As$_4$ compound is a promising material able to achieve outstanding superconducting properties with a cheap and simple chemical composition. Oxidation, in these compounds, is considered an obstacle for high intergranular critical current density, J c,GB . A study devoted to the evaluation of oxidation phenomena and their effects on the superconducting properties is thus needed in order to fully understand the involved mechanisms. From the evaluation of polycrystalline samples obtained by a mechanochemically assisted synthesis route, a degradation of the critical temperature and critical currents has been observed concurrently with oxygen accumulation at grain boundaries in open porosities. However, the crystalline structure at an atomic level seems not affected, as well as intragranular superconducting properties assessed by means of calorimetric methods. These results suggest that loss of superconducting properties in Ca/K-1144 compounds following oxidation is significantly associated with the worsening of grain connectivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Electronic spin transition in FeO 2 : Evidence for Fe(II) with peroxide O 2 2 –

The discovery of FeO 2 containing more oxygen than hematite (Fe 2 O 3 ), which was previously believed to be the most oxygen rich iron compound, has important implications for the study of deep lower mantle compositions. Compared to other iron compounds, there are limited reports on FeO 2 , making studies of its physical properties of great interest in fundamental condensed matter physics and geoscience. Even the oxidation state of Fe in FeO 2 is the subject of debate in theoretical works and there have not been reports from experimental electronic and magnetic properties measurements. Here, we report the pressure-induced spin state transition from synchrotron experiments and our computational results explain the underlying mechanism. Using density functional theory and dynamical mean field theory, we calculated spin states of Fe with volume and Hubbard interaction U change, which clearly demonstrate that Fe in FeO 2 consists of Fe(II) and peroxide O 2– 2 . In conclusion, our paper suggests that the localized nature of both Fe 3d orbitals and O 2 molecular orbitals should be correctly treated for unveiling the structural and electronic properties of FeO 2 .

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Heteroleptic Four-Coordinate Tris(oxazolinyl)borato Iron(II) Compounds

The reaction of FeBr 2 and 1 equiv of thallium tris(4,4-dimethyl-2-oxazolinyl)phenylborate (TlTo M ) in THF provides To M FeBr ( 1 ), whereas FeBr 2 and 2 equiv of TlTo M react to give (To M ) 2 Fe ( 2 ). Two ν CN bands at 1604 and 1548 cm –1 suggested bidentate coordination of To M to iron in 2 . Homoleptic 2 and FeBr 2 react in THF overnight through an unusual ligand exchange process to give compound 1 , which is apparently the thermodynamic product. The salt metathesis reaction of 1 and KCH 2 Ph affords To M FeCH 2 Ph ( 3 ). The effective magnetic moments of compounds 1–3 range from 4.9 to 5.4 μ B , and these values are consistent with high-spin iron(II) (S = 2). A single 1 H NMR signal assigned to the methyl groups of the ToM ligand suggested tridentate coordination of the To M ligand to iron in 1 and 3 . X-ray crystallography studies of 1–3 establish their structure as four-coordinated tetrahedral iron complexes. To M FeBn and CO (1 atm) react to afford isolable To M Fe{C(=O)Bn}(CO) 2 ( 4 ) as a yellow solid. Complex 4 is diamagnetic (S = 0), and the three distinct methyl signals in the 1 H NMR spectrum are consistent with a six-coordinate, C s -symmetric species. This assignment is supported by its IR spectrum, which revealed intense bands at 2004 and 1935 cm –1 (symmetric and asymmetric ν CO ), at 1680 and 1662 cm –1 (acyl rotamers, ν CO ), and at 1593 and 1553 cm –1 (ν CN ) and is confirmed by a single-crystal X-ray diffraction study.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Synthesis of Xenon and Iron-Nickel Intermetallic Compounds at Earth’s Core Thermodynamic Conditions

In this study, using in situ synchrotron x-ray diffraction and Raman spectroscopy in concert with first principles calculations we demonstrate the synthesis of stable Xe(Fe ,Fe/Ni) 3 and XeNi 3 compounds at thermodynamic conditions representative of Earth’s core. Surprisingly, in the case of both the Xe-Fe and Xe-Ni systems Fe and Ni become highly electronegative and can act as oxidants. In conclusion, the results indicate the changing chemical properties of elements under extreme conditions by documenting that electropositive at ambient pressure elements could gain electrons and form anions.

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

A Catastrophic Charge Density Wave in BaFe 2 Al 9

Charge density waves (CDWs) are modulations of the electron density and the atomic lattice that develop in some crystalline materials at low temperatures. We report an unusual example of a CDW in BaFe 2 Al 9 below 100 K. In contrast to the canonical CDW phase transition, temperature-dependent physical properties of single crystals reveal a first-order phase transition. This is accompanied by a discontinuous change in the size of the crystal lattice. In fact, this large strain has catastrophic consequences for the crystals causing them to physically shatter. Single-crystal X-ray diffraction reveals superlattice peaks in the low-temperature phase signaling the development of a CDW lattice modulation. No similar low-temperature transitions are observed in BaFe 2 Al 9 . Electronic structure calculations provide one hint to the different behavior of these two compounds; the d-orbital states in the Fe compound are not completely filled. Iron compounds are renowned for their magnetism, and partly filled d-states play a key role. Finally, it is therefore surprising that BaFe 2 Al 9 develops a structural modulation at low temperature instead of magnetic order.

36 MATERIALS SCIENCE↗