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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Electronic and magnetic structures of a mixed triple perovskite: Ba 3 NiRuIrO 9

In search of spin-orbit coupling driven nonmagnetic J = 0 ground state and excitonic magnetism, various pentavalent iridates have been studied in recent years. However, a finite moment was observed in most of the cases due to solid state effects. Here, in this work, we investigate the electronic and magnetic structure of 6H hexagonal compound Ba 3 NiRuIrO 9 , where Ir 5+ is present along with magnetic Ni 2+ and Ru 5+ ions. Magnetic susceptibility measurements and neutron powder diffraction (NPD) experiments demonstrate the appearance of short-range magnetic ordering below 170 K and a long-range antiferromagnetic ordering below 80 K. The refinement of the NPD pattern further shows that the Ru and Ir moments interact antiferromagnetically within the dimer and interact ferromagnetically with the Ni sublattice. These experimental findings have been complemented by first-principles density functional theory calculations incorporating spin-orbit coupling effects and electronic correlations for the transitional metal d states. The computed magnetocrystalline anisotropy is also found to be significant and the crystallographic c axis comes out to be the easy axis of magnetization, consistent with the spin alignment direction found from NPD. This study shows that the mixed ruthenate iridate triple perovskite series is a promising family to study the interplay among spin-orbit coupling, electron correlation, and electron filling as a variety of Ba 3 M RuIrO 9 with M as a transition metal ion, rare-earth ion, and alkali metal ions can be synthesized.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

High-pressure structural behavior of silicon telluride Si2Te3 nanoplates

The high-pressure behavior of silicon telluride (Si2Te3), a two-dimensional (2D) layered material, was investigated using synchrotron x-ray powder diffraction in a diamond anvil cell to 11.5GPa coupled with first-principles theory. Si2Te3 undergoes a phase transition at <1GPa from a trigonal to a hexagonal crystal structure. At higher pressures (>8.5GPa), x-ray diffraction showed the appearance of new peaks possibly coincident with a new phase transition, though we suspect Si2Te3 retains a hexagonal structure. Density functional theory calculations of the band structure reveal metallization above 9.1GPa consistent with previous measurements of the Raman spectra and disappearance of color and transparency at pressure. The theoretical Raman spectra reproduce the prominent features of the experiment, though a deeper analysis suggests that the orientation of Si dimers dramatically influences the vibrational response. Given the complex structure of Si2Te3, simulation of the resulting high-pressure phase is complicated by disordered vacancies and the initial orientations of Si–Si dimers in the crushed layered phase.

Li, Bohan↗
DOE OSTI2025

High Pressure Synthesis of Rubidium Superhydrides

Through laser-heated diamond anvil cell experiments, we synthesize a series of rubidium superhydrides and explore their properties with synchrotron x-ray powder diffraction and Raman spectroscopy measurements, combined with density functional theory calculations. Upon heating rubidium monohydride embedded in H 2 at a pressure of 18 GPa, we form RbH 9 − I , which is stable upon decompression down to 8.7 GPa, the lowest stability pressure of any known superhydride. At 22 GPa, another polymorph, RbH 9 − II is synthesised at high temperature. Unique to the Rb-H system among binary metal hydrides is that further compression does not promote the formation of polyhydrides with higher hydrogen content. Instead, heating above 87 GPa yields RbH 5 , which exhibits two polymorphs ( RbH 5 − I and RbH 5 − II ). All of the crystal structures comprise a complex network of quasimolecular H 2 units and H − anions, with RbH 5 providing the first experimental evidence of linear H 3 − anions. Published by the American Physical Society 2025

Kuzovnikov, Mikhail A.↗
DOE OSTI2024

Exploring the impact of Cr-doping on the crystallographic and magnetic structure of Mn 5 Si 3 antiferromagnetic alloy

Here, the role of Cr-doping on the structural and magnetic ground states of Mn 5 Si 3 alloy has been investigated through temperature-dependent neutron powder diffraction (NPD) and X-ray absorption fine structure (XAFS) techniques. All the Cr-doped alloys of nominal composition Mn 5-x Cr x Si 3 (for x = 0.05, 0.1, and 0.2) undergo two first-order magneto-structural phase transitions from hexagonal (space group: P6 3 /mcm) paramagnetic → orthorhombic (space group: Ccmm) collinear antiferromagnetic → orthorhombic (space group: Cc2m) non-collinear antiferromagnetic phase on cooling from room temperature. NPD studies at different constant temperatures indicate that both anti ferromagnetic phases are commensurate in nature and can be represented by q = (0,1,0) magnetic propagation vector for all the Cr-doped alloys. Such doping at the Mn-site results in a significant modification of the non-collinear antiferromagnetic structure (both moment size and orientation) and hence affects the unusual magnetic properties, like inverted hysteresis loop, thermomagnetic irreversibility, etc. The XAFS measurements were performed to interpret the local environment of doped Cr atoms in detail, which is critical for a microscopic understanding of the unusual properties of this class of Cr-doped Mn 5 Si 3 alloys. The analysis confirms the elemental state of Cr in the doped alloys and indicates a high degree of preservation of local crystallographic structure with varying Cr concentration and sample temperature. Doping induces intriguing changes in XAFS patterns, elucidated through different types of scattering mechanisms associated with the central absorbing Cr atom.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Cleavable quaternary oxychlorides with high magnetic ordering temperatures

Quaternary oxychlorides derived from Ruddlesden–Popper 3d transition metal oxides offer a route to cleavable crystals with bulk antiferromagnetic ordering temperatures reaching at least 550 K. Here, we study the magnetic, optical, and mechanical behavior of Sr 2 FeO 3 Cl, Ca 2 FeO 3 Cl, Ca 3 Fe 2 O 5 Cl 2 , and Sr 3 Fe 2 O 5 Cl 2 . Through optical absorption measurements, we show that these antiferromagnetic semiconductors have optical band gaps of ≈2.1(1) eV. The magnetic ordering symmetries and temperatures were probed by neutron powder diffraction and Mössbauer spectroscopy on polycrystalline samples, demonstrating Néel temperatures (T N ) near room temperature in the single layer Sr 2 FeO 3 Cl (T N ≈ 311 K) and Ca 2 FeO 3 Cl (T N ≈ 360 K), and the double-layer compound Sr 3 Fe 2 O 5 Cl 2 has T N ≈ 545 K. The high-spin moments of Fe 3+ lie within the basal plane and the magnetic structures are compensated within each magnetic layer and characterized by magnetic propagation vectors k = ($\frac{1}{2}$ $\frac{1}{2}$ 0). Magnetization results demonstrate the quasi-2D nature of the magnetism, with a broad maximum in the susceptibility near 2T N for Sr 2 FeO 3 Cl. Scotch tape tests and mechanical exfoliation onto SiO 2 confirm the micaceous nature of these crystals with cleavage down to a single unit cell (two magnetic layers) achieved for Sr 3 Fe 2 O 5 Cl 2 . In conclusion, this paper highlights strong antiferromagnetic interactions, semiconducting band gaps, and cleavability of quaternary Fe-based oxychlorides and motivates future work on crystals and exfoliated flakes of these and related oxyhalide systems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Bobfinchite, Na[(UO2)8O3(OH)11]·10H2O, a new Na-bearing member of the schoepite family

Abstract The new mineral bobfinchite (IMA2020-082), Na[(UO2)8O3(OH)11]·10H2O, was found in the Burro mine, Slick Rock district, San Miguel County, Colorado, U.S.A., where it occurs as an oxidation product of uraninite on asphaltite matrix in intimate association with gypsum, natrozippeite, metaschoepite, and uranopilite. Bobfinchite crystals are transparent to translucent, yellow, lozenge-shaped disks up to 0.3 mm wide. Crystals are flattened on [100] and exhibit the forms {100}, {011}, {021}, {021}, and {011}. Bobfinchite has a pale-yellow streak and emits very dim yellow fluorescence under 365 nm ultraviolet illumination. The crystals are brittle with very good {100} cleavage and irregular, stepped fracture. The Mohs hardness is ca. 2 based on scratch tests. The calculated density is 5.044 g/cm3 based on the empirical formula and 5.036 g/cm3 for the ideal formula. Bobfinchite is optically biaxial (–), with α = 1.690(5), β = 1.7205(5), and γ = 1.730(5) (white light). The measured 2V, estimated from the interference figure, is 55(5)° and the calculated value is 59.1°. Dispersion is moderate, r > v; orientation: X = a, Y = b, Z = c; pleochroism: X nearly colorless, Y yellow, Z yellow; X < Y ≈Z. Electron microprobe analysis provided the empirical formula (Na0.99Pb0.02)[(UO2)7.99O3(OH)11]·10H2O. The five strongest X-ray powder diffraction lines are [dobs in Å(I)(hkl)]: 7.34(100)(200), 3.59(50)(024), 3.23(60)(224), 3.18(36)(240), and 2.01(23)(624,551,208,640,346). Bobfinchite is orthorhombic, Pbcn, a = 14.6249(9), b = 14.0389(10), c = 16.6923(10) Å, V = 3427.2(4) Å3, and Z = 4. The structure of bobfinchite (R1 = 0.0330 for 3770 I > 4σI) is built from uranyl oxide-hydroxide sheets that adopt the fourmarierite topology, with interlayer Na+ and H2O groups. Both the sheet and interlayer topology mimic those observed in natural and synthetic Na-metaschoepites studied previously, and as seen in other uranyl oxide hydrate minerals, charge balance is achieved at specific sites in the sheet through the substitution O2– ↔ (OH)–.

Geochemistry & Geophysics↗
NASA NTRS1972

A low power X-ray diffractometer for soil analysis in remote locations employing a multiwire proportional counter detector array.

A low power X-ray powder diffraction system suitable for remote mineralogical analysis of lunar, planetary, or asteroid soils has been designed. A one Curie Fe-55 source provides a monochromatic X-ray beam of 5.9 keV. Seeman-Bohlin focusing geometry is employed in the camera, allowing peak detection to proceed simultaneously at all angles and obviating the need for moving parts. The detector system is an array of 500-600 proportional counters with a wire-spacing of 1 mm. An electronics unit comprising preamplifier, postamplifier, window discriminators, and storage flip-flops requiring only 3.5 milliwatts has been designed and tested. Total instrument power is less than 5 W.

Gregory, J. C.↗
NASA NTRS1973

Remote analysis of planetary soils: X-ray diffractometer development

A system is described suitable for remote low power mineralogical analysis of lunar, planetary, or asteroid soils. It includes an X-ray diffractometer, fluorescence spectrometer, and sample preparation system. A one Curie Fe-55 source provides a monochromatic X-ray beam of 5.9 keV. Seeman-Bohlin or focusing geometry is employed in the camera, allowing peak detection to proceed simultaneously at all angles and obviating the need for moving parts. The detector system is an array of 500-600 proportional counters with a wire-spacing of 1 mm. An electronics unit comprising preamplifier, postamplifier, window discriminators, and storage flipflops requiring only 3.5 milliwatts was designed and tested. Total instrument power is less than 5 watts. Powder diffraction patterns using a flat breadboard multiwire counter were recorded.

Gregory, J. C.↗
NASA NTRS1975

Interaction of hydrogen chloride with alumina

The influence of outgas conditions and temperature on the adsorptive properties of two aluminas Alon-c and Al6sG were studied using adsorption isotherm measurements. Alon-C and Al6SG were characterized using X-ray powder diffraction, thermogravimetric analysis (TGA), scanning electron microscopy (SEM) and BET nitrogen surface areas. Some of these techniques were applied to two other aluminas but no isotherm data was obtained. Isotherm data and techniques applied to each alumina are summarized in tabular form.

Bailey, R. R.↗
NASA NTRS1978

Interaction of hydrogen chloride with alumina

The influence of temperature, pressure, and outgas conditions on the absorption of hydrogen chloride and water vapor on both alpha and gamma alumina was studied. Characterization of the adsorbents was performed using X-ray powder diffraction, scanning electron microscopy (SEM), low temperature nitrogen adsorption desorption measurements, BET nitrogen surface area measurements and electron spectroscopy for chemical analysis (ESCA). Water vapor adsorption isotherms at 30, 40, and 50 C were measured on alpha and gamma alumina after outgassing at 80, 200, and 400 C. Both outgas temperature and adsorption temperature influenced the adsorption of water vapor on the aluminas. The water vapor adsorption was completely reversible. Alpha alumina absorbed more water per unit area than gamma alumina. Differences in the adsorption capacity for water vapor of the two aluminas were explained on the basis of ideal surface models of alpha and gamma alumina. Isosteric heats of adsorption for water vapor on the aluminas were determined over a limited range of surface coverage.

Bailey, R. R.↗
NASA NTRS1977

Phase equilibria and crystal chemistry of rubidium niobates and rubidium tantalates

The phase equilibria relations and crystal chemistry of portions of the Rb2O-Nb2O5 and Rb2O-Ta2O5 systems were investigated for structures potentially useful as ionic conductors. A hexagonal tungsten bronze-type (HTB) structure was found in both systems as well as three hexagonal phases with mixed HTB-pyrochlore type structures. Ion exchange experiments between various alkali ions are described for several phases. Unit cell dimensions and X-ray diffraction powder patterns are reported.

Minor, D. B.↗
NASA NTRS1977

On the crystal phases of /DEPE/ /TCNQ/4

X-ray powder diffraction studies of two semiconducting crystal phases in the organic charge transfer salt (DEPE)(TCNQ) sub 4 has revealed almost identical electrical properties to those of metallic crystals. It is hypothesized that the similarity arises from the nature of the measurements themselves, i.e., electrode geometry. The possibility that a separate metallic phase for (DEPE)(TCNQ) sub 4 exists, is not, however, ruled out.

Coleman, L. B.↗
NASA NTRS1982

Vaporization thermodynamics of K2S and K2SO3

The vaporization reactions, vapor pressures, and thermodynamics of potassium sulfide and potassium sulfite were studied for purposes of providing fundamental data for the seed cycle in magnetohydrodynamic electric power generation. Rate of effusion studies, supported by tube furnace experiments, X-ray powder diffraction, mass spectrometry and appropriate chemical analyses and tests, revealed that potassium sulfite disproportionates at high temperatures to form potassium sulfide and potassium sulfate. Potassium sulfide was observed to vaporize incongruently, the initial vapors beng predominantly potassium atoms, with minor species being S2 and various K-S molecules. The ratio of K/S2 in the vapor is very large initially and decreases steadily with prolonged heating. Several materials were evaluated for purposes of containing K2S/K2SO3 at temperatures or = 800 C: Pt, Mo, W, quartz, machinable glass, BN, high density graphite, pyrolytic coated graphite, and alumina. Of these, only alumina was observed to be chemically inert to both K2S but reacted with K2SO3. The other materials were not suitable for either substance. Thermodynamic calculations based on measured vapor pressures and approximate free energy functions are described. Results from isothermal total mass loss experiments and from thermogravimetric experiments are also included.

Bennet, J. E.↗
NASA NTRS1983

Gravity and the cells of gravity receptors in mammals

A model of the mammalian gravity receptor system is presented, with attention given to the effects of weightlessness. Two receptors are on each side of the head, with end organs in the saccule and utricle of the vestibular membranous labyrinth of the inner ear, embedded in the temporal bone. Each end organ has a macula, containing hair cells and supporting cells, and an otoconial complex, an otoconial membrane and mineral masses called otoconia. X ray powder diffraction examinations have revealed that the otoconia can behave like crystals, i.e., with piezoelectric properties, due to the mineral deposits. Bending of the hair cells because of acceleration can put pressure on the otoconial mineral, producing an electrical signal in the absence of a gravitational field. The possibility that pyroelectricity, as well as piezoelectricity, is present in the otoconial complexes, is discussed.

Ross, M. D.↗
NASA NTRS1983

Interaction of hydrogen chloride and water with oxide surfaces. III - Titanium dioxide

The adsorption of hydrogen chloride and water vapors on five TiO2 powders in both the anatase and rutile crystalline forms was studied as a function of temperature, pressure, and outgas conditions. The adsorbents were characterized utilizing X-ray powder diffraction, scanning electron microscopy, surface area analysis, indicator method, microelectrophoresis, XPS, and infrared spectroscopy. It was found that both outgas temperature and adsorption temperature influenced the adsorption of water vapor on TiO2, while water vapor adsorption on TiO2 was completely reversible. It is argued that the number of hydroxyl groups present on the surface determines the adsorption capacity of water on the different titanium dioxides. It was found that heats of immersion in water were affected significantly by outgas temperature. Hydrogen chloride adsorption isotherms at 30 C measured on TiO2 after outgassing at 100-400 C showed that a part of the total HCl adsorbed was irreversibly adsorbed. The highest HCl adsorption capacity per unit area was exhibited by anatase, while pure rutile exhibited the lowest adsorption capacity.

Siriwardane, R. V.↗
NASA NTRS1983

Grain-boundary phases in hot-pressed silicon nitride containing Y2O3 and CeO2 additives

Auger electron spectroscopy in conjunction with X-ray powder diffraction and scanning electron microscopy is used to analyze the grain-boundary phases of Y2O3- and CeO2-doped Si3N4 hot-pressed materials in order to demonstrate that the additives concentrate predominantly in the grain boundaries of Si3N4 in the form of various oxynitride phases. A high oxygen content observed in sample fracture surfaces was found to be consistent with the existence of an oxygen-enriched phase in the grain boundaries. The presence of yttrium and cerium in the fracture surfaces and an overall increase in the O/N ratio imply that the additive oxides are predominantly concentrated in the intergranular phases.

Guha, J. P.↗
NASA NTRS1987

High-pressure study of the new Y-Ba-Cu-O superconducting compound system

Hydrostatic effects on the superconducting transition temperature of the Y-Ba-Cu-O compound system, resistively, up to 19 kbar are investigated. It is found that pressure has little effect on the superconducting state of Y-Ba-Cu-O, in marked contrast to the behavior of the K2NiF4-phase La-Ba-Cu-O and La-Sr-Cu-O systems. It is suggested that this effect may be due to chemical pressure associated with the smaller Y atoms already present in Y-Ba-Cu-O. X-ray powder-diffraction studies show that the high-temperature superconductivity in Y-Ba-Cu-O can only be attributed to one or more phases with structures different from the cubic perovskite or tetragonal layered ones.

Hor, P. H.↗
NASA NTRS1987

Effect of the microstructure on the thermoelectric properties of polycrystalline lanthanum chalcogenides

Small amounts of second phase materials can have important effects on the thermoelectric properties of polycrystalline gamma-La(3-x)X4 (X-S, Te; X in the range of 0 to 1/3). Microscopic examination by SEM of hot pressed La(3-x)Te4 samples has revealed from 1-5 vol. pct of La2O2Te, an amount which is not detected by X-ray powder diffraction measurements. This amount of La2O2Te resulting from oxygen contamination can reduce the concentration of electrons by as much as 10 to 75 percent below the electron concentration calculated for single phase La(3-x)Te4 in the composition range of greatest interest. Small amounts of second phase materials can also lower the lattice thermal conductivity by scattering low frequency phonons. These results indicate that microstructural effects should be considered when electrical and thermal properties of polycrystalline materials are analyzed.

Lockwood, A.↗