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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 OSTI2023

Synthesis and Crystal Structure of the Zintl Phases NaSrSb, NaBaSb and NaEuSb

This work details the synthesis and the crystal structures of the ternary compounds NaSrSb, NaBaSb and NaEuSb. They are isostructural and adopt the hexagonal ZrNiAl-type structure (space group P6¯2m; Pearson code hP9). The structure determination in all three cases was performed using single-crystal X-ray diffraction methods. The structure features isolated Sb3– anions arranged in layers stacked along the crystallographic c-axis. In the interstices, alkali and alkaline-earth metal cations are found in tetrahedral and square pyramidal coordination environments, respectively. The formal partitioning of the valence electrons adheres to the valence rules, i.e., Na+Sr2+Sb3–, Na+Ba2+Sb3– and Na+Eu2+Sb3– can be considered as Zintl phases with intrinsic semiconductor behavior. Electronic band structure calculations conducted for NaBaSb are consistent with this notion and show a direct gap of approx. 0.9 eV. Additionally, the calculations hint at possible inverted Dirac cones, a feature that is reminiscent of topological quantum materials.

36 MATERIALS SCIENCE↗
NASA NTRS1975

The alkaline earth intercalates of molybdenum disulfide

Molybdenum disulfide has been intercalated with calcium and strontium by means of the liquid ammonia technique. Chemical, X-ray, and superconductivity data are presented. The X-ray data reveal a lowering of crystal symmetry and increase of complexity of the structure upon intercalation with the alkaline earth metals. The Ca and Sr intercalates start to superconduct at 4 and 5.6 K, respectively, and show considerable anisotropy regarding the critical magnetic field.

Somoano, R. B.↗
NASA NTRS1976

Superconducting critical fields of alkali and alkaline-earth intercalates of MoS2

Results are reported for measurements of the critical-field anisotropy and temperature dependence of group-VIB semiconductor MoS2 intercalated with the alkali and alkaline-earth metals Na, K, Rb, Cs, and Sr. The temperature dependences are compared with present theories on the relation between critical field and transition temperature in the clean and dirty limits over the reduced-temperature range from 1 to 0.1. The critical-field anisotropy data are compared with predictions based on coupled-layers and thin-film ('independent-layers') models. It is found that the critical-field boundaries are steep in all cases, that the fields are greater than theoretical predictions at low temperatures, and that an unusual positive curvature in the temperature dependence appears which may be related to the high anisotropy of the layer structure. The results show that materials with the largest ionic intercalate atom diameters and hexagonal structures (K, Rb, and Cs compounds) have the highest critical temperatures, critical fields, and critical-boundary slopes; the critical fields of these materials are observed to exceed the paramagnetic limiting fields.

Woollam, J. A.↗
NASA NTRS1979

Economical synthesis of potassium superoxide

High-frequency discharge in oxygen can be used to prepare superoxides of alkali and alkaline-earth metals. Since no direct-current discharge at the electrodes is present, no sputtering can contaminate the product, hence a high conversion efficiency.

Bell, A. T.↗
NASA NTRS1979

Electron Spectroscopy for Chemical Analysis (ESCA) study of atmospheric particles

The results of analyses by ESCA (Electron Spectroscopy for Chemical Analysis) on several Nuclepore filters which were exposed during air pollution studies are presented along with correlative measurements by Neutron Activation Analysis and Scanning Electron Microscopy. Samples were exposed during air pollution studies at Norfolk, Virginia and the NASA Kennedy Space Center (KSC). It was demonstrated that with the ESCA technique it was possible to identify the chemical (bonding) state of elements contained in the atmospheric particulate matter collected on Nuclepore filters. Sulfur, nitrogen, mercury, chlorine, alkali, and alkaline earth metal species were identified in the Norfolk samples. ESCA binding energy data for aluminum indicated that three chemically different types of aluminum are present in the launch and background samples from NASA-KSC.

Dillard, J. G.↗
NASA NTRS1985

Growth of zeolite crystals in the microgravity environment of space

Zeolites are hydrated, crystalline aluminosilicates with alkali and alkaline earth metals substituted into cation vacancies (Equation A) M(sub 2/n) 0-Al203-XSi02-YH20 A They have a uniform internal channel system which makes them ideal for use as catalysts and adsorbents. Presently zeolite materials constitute a 1-2 mi 11 ion dol lar/year business. Typically zeolite crystals are 3-8 µm along their characteristic dimension (e.g., edge). Larger zeolite crystals are desirable. Large crystals will allow more detail characterization of their complex crystal structures. Also, they will help improve reactor performance, may be used as membrane separators, and they should enhance basic studies in molecular diffusion in zeolites. Large zeolite crystals have been produced (100-200 µm) ; however, they have taken restrictively long times to grow. It has been proposed if the rate of nucleation or in some other way the number of nuclei can be lowered, fewer, larger crystals will be formed. provide an ideal condition to achieve rapid growth of large zeolite crystals (e.g., >l00 µm). Since settling crystals are believed to cause secondary nucleation, by limiting crystal movement by suspension in the zero gravity environment, fewer crystals will form, but they will grow larger. The objective of the project is to establish if large zeolite crystals can be formed rapidly in space.

A. Sacco, Jr.↗
NASA NTRS1986

Theoretical study of the dipole moments of selected alkaline-earth halides

Ab initio calculations at the self-consistent-field (SCF), singles-plus-doubles configuration-interaction (SDCI), and coupled-pair functional (CPF) level, are reported for the dipole moments and dipole derivatives of the X2Sigma(+) ground states of BeF, BeCl, MgF, MgCl, CaF, CaCl, and SrF. For comparison, analogous calculations are performed for the X1Sigma(+) state of KCl. The CPF results are found to be in remarkably better agreement with experiment than are the SCF and SDCI results. Apparently higher excitations are required to properly describe the radial extent along the bond axis of the remaining valence electron on the alkaline-earth metal.

Langhoff, S. R.↗
NASA NTRS1993

Alkaline Earth Core Level Photoemission Spectroscopy of High-Temperature Superconductors

This paper examines photoemission measurements of the alkaline Earth core levels of high-temperature superconductors and related materials, models that seek to explain the large negative shifts observed relative to the corresponding alkaline Earth metals, and the effect of lattice site disorder on the core level spectra and the presence or absence of intrinsic surface peaks.

superconductors Earth core photoemission↗
NASA NTRS2001

Phosphors with long-persistent green phosphorescence

This invention relates to phosphors including long-persistence green phosphors. Phosphors of the invention are represented by the general formula: M.sub.k Al.sub.2 O.sub.4 :2xEu.sup.2+,2yR.sup.3+ wherein k-1-2x-2y, x is a number ranging from about 0.0001 to about 0.05, y is a number ranging from about x to about 3x, M is an alkaline earth metal, and R.sup.3+ is one or more trivalent metal ions. Phosphors of this invention include powders, ceramics, single crystals and single crystal fibers. A method of manufacturing improved phosphors and a method of manufacturing single crystal phosphors are also provided.

Yen, William M↗
DOE OSTI2022

Alkaline Oxidation of Lignin Using Reversibly-Soluble Bases

Production of oxidized aromatic monomers from lignin has been an intriguing process for decades, but widespread implementation has been inhibited by the high hydroxide:lignin ratios required for significant aldehyde yields. The high hydroxide loading in most scenarios renders the process uneconomical even for high-value products such as vanillin. In this work, we explore alkaline oxidation of a lignin-rich enzymatic hydrolysis residue isolated from corn stover, using alkaline earth metal hydroxides, such as Sr(OH)2 and Ba(OH)2 as base promoters. These materials are soluble at reaction temperature, but mostly insoluble at room temperature, allowing recovery and reuse by simple filtration. We show that monomer yields and profiles using these bases is similar to that obtained using NaOH as base, and that Sr(OH)2 can be recovered in yields above 90%. Preliminary TEA and LCA suggest that replacing NaOH with Sr(OH)2 can decrease monomer production costs by 40% and decrease global warming potential in lignin depolymerization by 30%, enabling a more economical and sustainable process.

BIOMASS FUELS↗
DOE OSTI2023

Ab Initio Calculations on the Ground and Excited Electronic States of Thorium–Ammonia, Thorium–Aza-Crown, and Thorium–Crown Ether Complexes

Positively charged metal–ammonia complexes are known to host peripheral, diffuse electrons around their molecular skeleton. The resulting neutral species form materials known as expanded or liquid metals. Alkali, alkaline earth, and transition metals have been investigated previously in experimental and theoretical studies of both the gas and condensed phase. This work is the first ab initio exploration of an f-block metal–ammonia complex. The ground and excited states are calculated for Th0–3+ complexes with ammonia, crown ethers, and aza-crown ethers. For Th3+ complexes, the one valence electron Th populates the metal’s 6d or 7f orbitals. For Th0–2+, the additional electrons prefer occupation of the outer s- and p-type orbitals of the complex, except Th(NH3)10, which uniquely places all four electrons in outer orbitals of the complex. Although thorium coordinates up to ten ammonia ligands, octa-coordinated complexes are more stable. Crown ether complexes have a similar electronic spectrum to ammonia complexes, but excitations of electrons in the outer orbitals of the complex are higher in energy. Aza-crown ethers disfavor the orbitals perpendicular to the crowns, attributed to the N-H bonds pointing along the plane of the crowns.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Vibrational Spectroscopy of Hexahalo Complexes

Halogenated inorganic complexes A x [MHal y ] (A = alkali metal or alkaline earth, M = transition or main group metal, x = 1–3, and y = 2–9) are an archetypal class of compounds that provide entry points to large areas of inorganic and physical chemistry. All of the hexahalo complexes adopt an octahedral, O h , symmetry (or nearly so). Consequently, one of the bending modes is forbidden in both the infrared and Raman spectra. In the solid state, many of the complexes crystallize in the cubic space group Fm3̅m, which preserves the octahedral symmetry. Even for those that are not cubic, the octahedral symmetry of the [MHal 6 ] n- ion is largely retained and, to a good approximation, so are the selection rules. In the present work, we show that by using the additional information provided by neutron vibrational spectroscopy, in combination with conventional optical spectroscopies, we can generate complete and unambiguous assignments for all the modes. Comparison of the experimental and calculated transition energies for the systems where periodic-density functional theory was possible (i.e., those for which the crystal structure is known) shows that the agreement is almost quantitative. We also provide a linear relationship that enables the prediction of the forbidden mode.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Management of Alkali and Alkaline Earth Fission Products in Used Pyroprocessing Salt

Pyroprocessing of spent nuclear fuel (SNF) involves dissolving metallic fuel into a molten salt electrolyte (typically eutectic LiCl-KCl) and then preferentially depositing actinides onto inert cathodes. Subsequent operations include drawdown of residual actinides and lanthanides from the electrolyte prior to re-using the salt. The recovered actinides are recycled and the recovered lanthanides are disposed as waste. Alkali and alkaline earth metal fission products in the fuel, such as Cs, Sr and Ba, dissolve into the salt during electrorefining. The concentrations of these elements buildup over time in the molten salt electrolyte, which may change the freezing point. The radioactive decay of 137 Cs and 90 Sr (half life 30 and 29 years) generates significant heat and produces strong ionizing radiation fields (β and γ). The increasing heat load and radioactivity as these elements build up in the molten salt requires frequent replacement and disposal of the electrolyte salt. Alternatively, the salt can be treated to remove these and other elements and then recycled to the electrorefiner. An effective strategy to manage these alkali and alkaline earth metal fission products in the molten salt electrolyte would increase the efficiency of pyroprocessing and decrease the volume of salt waste requiring disposal. Alkali and alkaline earth metal fission products are extremely stable in molten salt as chlorides--even more stable than the LiCl-KCl eutectic base salt--making them challenging to remove. They are not removed during drawdown operations to recover residual actinides and lanthanides and a separate operation is required to sufficiently purify the salt for reuse. This work is focused on selecting a method for separating Cs, Sr and Ba from the salt recovered from the lanthanide drawdown operation prior to recycling the cleaned salt back to the electrorefiner. Not addressed in this work is the management of the waste stream produced by the separation. This report summarizes the issues to be addressed when developing removal strategies for cesium, strontium, and barium and reviews existing methods to identify suitable methods and any technological gaps in their application.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

High-Throughput Screening of Strong Electron–Phonon Couplings in Ternary Metal Diborides

Here, we perform a high-throughput screening on phonon-mediated superconductivity in a ternary metal diboride structure with alkali, alkaline earth, and transition metals. We find 17 ground states and 78 low-energy metastable phases. From fast calculations of zone-center electron–phonon coupling, 43 compounds are revealed to show electron–phonon coupling strength higher than that of MgB 2 . An anticorrelation between the energetic stability and electron–phonon coupling strength is identified. We suggest two phases, i.e., Li 3 ZrB 8 and Ca 3 YB 8 , to be synthesized, which show reasonable energetic stability and superconducting critical temperature.

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

Itinerant Magnetism in Hydride-Synthesized CaCo 12 B 6

A new compound in the underexplored Ca–Co–B phase space has been discovered, validating high-throughput computations from the Open Quantum Materials Database, which predicted thermodynamic stability for CaCo 12 B 6 in the SrNi 12 B 6 structure type. The synthetic effects of different boron precursors and the advantages of using CaH 2 instead of Ca metal were demonstrated by the short synthesis duration and high purity of CaCo 12 B 6 , in contrast with traditional synthesis routes. Powder X-ray diffraction (PXRD) confirmed that CaCo 12 B 6 shares the SrNi 12 B 6 structure ( R $\bar{3}$m (#166), a = 9.469(4) Å, c = 7.468(2) Å, Z = 3) and is water- and air-stable. High-temperature in situ PXRD indicates that CaCo 12 B 6 is stable below 1050 K under vacuum in a silica capillary. CaCo 12 B 6 decomposes between 693 and 773 K during spark-plasma sintering. Density functional theory calculations indicate that CaCo 12 B 6 is metallic with a ferromagnetic ground state. X-ray absorption near-edge spectroscopy and Bader charge analysis indicate that Co atoms in CaCo 12 B 6 lack ionic character. Magnetometry reveals room-temperature paramagnetism with μ eff = 1.7(1)μ B per Co atom and a Weiss constant of +190(10)K. Ferromagnetic ordering occurs below 172(1)K, resulting in a saturation moment of 0.46 μ B per Co atom. Our findings demonstrate that the hydride route is a viable strategy for discovery of new ternary alkaline-earth-transition metal borides analogous to rare-earth-containing counterparts.

diffraction↗
DOE OSTI2026

Metal oxide-promoted calcium cuprate catalysts for diol oxidative dehydrocyclization to lactones

Here, this work investigates structure-function relationships in electronically tunable, redox-active, basic Cu-Ca mixed metal oxide catalysts for oxidative dehydrocyclization of liquid diols to lactones. Compositional screening identified Ni 2+ and Zn 2+ as effective promoters that increase the surface Cu 2+ population by ∼1.7× and Cu-normalized activity for liquid 1,4-butanediol conversion to γ-butyrolactone by ∼3–4×. In situ Raman spectroscopy, in situ X-ray absorption spectroscopy (XAS), in situ diffuse-reflectance Fourier transform infrared spectroscopy (DRIFTS), ex situ X-ray diffraction (XRD), and H 2 -temperature-programmed reduction (H 2 -TPR) show that Ni 2+ or Zn 2+ incorporation promotes the formation of Ca 0.82 Cu 1.00 O 2 nanoparticles under mild calcination conditions. This cuprate phase features stronger and shorter Cu–O bonds (1.90 Å) than inactive bulk CuO (1.95 Å) and square-planar Cu 2+ O 4 sites with enhanced d z2 electrophilicity, strengthening alkoxy adsorption. Pyridine-DRIFTS confirms the purely basic nature of the catalyst surface, while methanol-DRIFTS indicates Cu 2+ surface enrichment with Ni or Zn promotion, where Cu–O(Ca)–Cu sites can exist as amorphous domains or a truncation layer on crystalline nanoparticles.

09 BIOMASS FUELS↗