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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 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Regulating the Catalytic Activity of Pd Nanoparticles by Confinement in Ordered Mesoporous Supports

Studying structure-sensitive reactions requires the synthesis of catalytic nanoparticles with precisely controlled sizes. Here we demonstrate the facile production of size controlled Pd nanoparticles by confinement in the pores of mesoporous silica nanoparticles (MSN). We show that Pd particles 2.1 nm in size have a higher catalytic activity than larger nanoparticles for the Suzuki-Miyaura cross coupling between 4’-bromoacteophenone and phenyl boronic acid and for the hydrogenation of phenol in aqueous phase. The enhanced activity can be explained in terms of increased number of coordinatively unsaturated sites and higher back donation capacity of the small nanoparticles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Chiral Magnetism and High-Temperature Skyrmions in B20-Ordered Co-Si

Magnets with chiral crystal structures and helical spin structures have recently attracted much attention as potential spin-electronics materials, but their relatively low magnetic-ordering temperatures are a disadvantage. While cobalt has long been recognized as an element that promotes high-temperature magnetic ordering, most Co-rich alloys are achiral and exhibit collinear rather than helimagnetic order. Crystallographically, the B20-ordered compound CoSi is an exception due to its chiral structure, but it does not exhibit any kind of magnetic order. Here, we use nonequilibrium processing to produce B20-ordered Co 1+ x Si 1₋ x with a maximum Co solubility of x = 0.043. Above a critical excess-Co content x c = 0.028 ), the alloys are magnetically ordered, and for x = 0.043, a critical temperature $T_c$ = 328 K is obtained, the highest among all B20-type magnets. The crystal structure of the alloy supports spin spirals caused by Dzyaloshinskii-Moriya interactions, and from magnetic measurements we estimate that the spirals have a periodicity of about 17 nm. In this work, our density-functional calculations explain the combination of high magnetic-ordering temperature and short periodicity in terms of a quantum phase transition where excess-cobalt spins are coupled through the host matrix.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1982

Structural features of conducting quasi-one-dimensional organic halides and pseudohalides

The physical properties of quasi-one-dimensional conductors are profoundly influenced by slight changes in structure. The unusual structural features of this class of materials include only short range order of the anions and structure modulation. The nature of disorder and structure modulation can affect the character of the metal-to-insulator transition at low temperature, and may allow us to make some predictions of low temperature behavior based on room temperature structural properties.

Williams, R.↗
NASA NTRS1990

Turbulent boundary layer structure - Progress, status, and challenges

Results of a cooperative effort to review the structure of the turbulent boundary layer are summarized. The principal concepts relevant to the study are briefly reviewed, with particular attention given to vorticity lines and vortices, vortex elements and vortex structures, and average models and realizations. The discussion covers the preliminary ordering of the importance of structure elements, the strength of vortex elements, and time evolution of structures. Finally, some areas of further research are suggested.

Kline, S. J.↗
NASA NTRS1993

The structure of the broad-line region in the Seyfert galaxy Markarian 590

We have undertaken a nine-month study of continuum and emission-line variability in the Seyfert galaxy Mrk 590 in order to determine the structure of the broad-line region. The H-beta variations are found to lag behind those of the optical continuum by about 19 days. We apply a maximum entropy method to solve for the transfer function which relates the line and continuum variability. This analysis suggests that there is a deficit of emission-line response due to gas along the line of sight to the continuum source, as in the case of NGC 5548, although these data do not allow us to reject with confidence models with significant line-of-sight response. We also show that the H-beta line variability is apparently confined to the core of the emission line, as suggested previously by Ferland, Korista, and Peterson (1990).

Peterson, Bradley M.↗
DOE OSTI2019

Transformation of amplification and attenuation through PT-symmetry structure under modulation of resonators

In order to achieve the transformation of amplification and attenuation with one device, we design a parity-time—symmetry structure through resonator modulation. We use the transfer matrix method to study the optical properties of the designed structure. The structure performs amplification along one incidence direction, and attenuation by absorption along the other incidence direction. The contrast of amplification and attenuation, and the corresponding bandwidth can be modulated through the structure parameters. An optimized structure is obtained with the transformation of large amplification and perfect absorption.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1986

Inclusion of elastically connected members in exact buckling and frequency calculations

A standard stiffness matrix procedure which permits any combination of rigid, elastic, pinned or sliding connections of the degrees of freedom at the ends of a member to the nodes of its parent structure is described, in order to show how easily it can be extended to allow an existing algorithm to be used to ensure that no eigenvalues of the parent structure can be missed even when 'exact' member theory is used. The eigenvalues are the natural frequencies of undamped free vibration analyses or the critical load factors of buckling problems. The method preserves the exactness of the member theory and an efficient method for computer application is indicated. The theory also permits any combination of rigid, elastic, pinned or sliding connections between the freedoms of a substructure and those of its parent structure.

Williams, F. W.↗
NASA NTRS1986

Elimination sequence optimization for SPAR

SPAR is a large-scale computer program for finite element structural analysis. The program allows user specification of the order in which the joints of a structure are to be eliminated since this order can have significant influence over solution performance, in terms of both storage requirements and computer time. An efficient elimination sequence can improve performance by over 50% for some problems. Obtaining such sequences, however, requires the expertise of an experienced user and can take hours of tedious effort to affect. Thus, an automatic elimination sequence optimizer would enhance productivity by reducing the analysts' problem definition time and by lowering computer costs. Two possible methods for automating the elimination sequence specifications were examined. Several algorithms based on the graph theory representations of sparse matrices were studied with mixed results. Significant improvement in the program performance was achieved, but sequencing by an experienced user still yields substantially better results. The initial results provide encouraging evidence that the potential benefits of such an automatic sequencer would be well worth the effort.

Hogan, Harry A.↗
DOE OSTI2024

Adaptive finite differencing in high accuracy electronic structure calculations

Abstract A multi-order Adaptive Finite Differencing (AFD) method is developed for the kinetic energy operator in real-space, grid-based electronic structure codes. It uses atomic pseudo orbitals produced by the corresponding pseudopotential codes to optimize the standard finite difference (SFD) operators for improved precision. Results are presented for a variety of test systems and Bravais lattice types, including the well-known Δ test for 71 elements in the periodic table, the Mott insulator NiO, and borax decahydrate, which contains covalent, ionic, and hydrogen bonds. The tests show that an 8th-order AFD operator leads to the same average Δ value as that achieved by plane-wave codes and is typically far more accurate and has a much lower computational cost than a 12th-order SFD operator. The scalability of real-space electronic calculations is demonstrated for a 2016-atom NiO cell, for which the computational time decreases nearly linearly when scaled from 18 to 144 CPU-GPU nodes.

Briggs, E. L. (ORCID:0000000343983492)↗
DOE OSTI2020

Novel Hydrogen Clathrate Hydrate

We report a new hydrogen clathrate hydrate synthesized at 1.2 GPa and 298 K documented by single-crystal x-ray diffraction, Raman spectroscopy, and first-principles calculations. The oxygen sublattice of the new clathrate hydrate matches that of ice II, while hydrogen molecules are in the ring cavities, which results in the trigonal R3c or R¯3c space group (proton ordered or disordered, respectively) and the composition of ( H 2 O) 6 H 2 . Raman spectroscopy and theoretical calculations reveal a hydrogen disordered nature of the new phase $C$$^{'}_{1}$, distinct from the well-known ordered C 1 clathrate, to which this new structure transforms upon compression and/or cooling. Furthermore, this new clathrate phase can be viewed as a realization of a disordered ice II, unobserved before, in contrast to all other ordered ice structures.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Laser-Induced Trapping of Metastable Amorphous AlO x /C (2.5 < x ≤ 3.5) Nanocomposites: Implications for Use as Solid Phase Gas Generators

The synthesis of kinetically "frozen" metastable nanostructures remains elusive. This limitation has severely restricted the current paradigms in materials discovery. We overcame this challenge by phase-stabilizing unusually hyperoxidized and metastable amorphous aluminum oxide (a-AlO x ; 2.5 < x ≤ 3.5) nanostructures. Specifically, we employed laser ablation synthesis in solution (LASiS) as a one-pot nonequilibrium technique to achieve this pivotal advancement. Structural and compositional characterizations of the as-synthesized material reveal highly disordered a-AlO x nanoparticles that are remarkably stabilized by interfacial monolayers of ordered carbon atoms. Both structure and chemical composition were confirmed with disparate characterization methods at different length scales. The nanoparticles of sizes less than10 nm were stable even at elevated temperatures. Only at temperatures higher than 750 °C do the a-AlO x structures undergo a solid-solid phase transition that culminates in the formation of stable α-Al 2 O 3 while releasing excess trapped gases. In conclusion, such disruptive materials can find applications in emerging technologies seeking metastable phase-change materials for solid phase gas generators, batteries, neuromorphic computing, and energetic additives.

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

Structure, Magnetism, and First-Principles Modeling of the Na 0.5 La 0.5 RuO 3 Perovskite

High-purity polycrystalline Na 0.5 La 0.5 RuO 3 was synthesized by a solid-state method, and its properties were studied by magnetic susceptibility, heat capacity, and resistivity measurements. In this study, we find it to be an orthorhombic perovskite, in contrast to an earlier report, with random La/Na mixing. With a Curie–Weiss temperature of –231 K and an effective moment of 2.74 μB/mol Ru, there is no magnetic ordering down to 1.8 K. A broad hump at 1.4 K in the heat capacity, however, indicates the presence of a glassy magnetic transition, which we attribute to the influence of the random distribution of Na and La on the perovskite A-sites. Comparison to CaRuO 3 , a structurally ordered ruthenate perovskite with a similar A-site ionic radius and magnetic properties, is presented. First-principles calculations indicate that the Na–La distribution determines the local magnetic exchange interactions between Ru ions, favoring either antiferromagnetic or ferromagnetic coupling when the local environment is Na- or La-rich. Thus, our data and analysis suggest that mixing cations with different charges and sizes on the A-site in this perovskite results in magnetic frustration through a balance of local magnetic exchange interactions.

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

Tunable Van Hove Singularity without Structural Instability in Kagome Metal $CsTi_{3}Bi_{5}$

In kagome metal $CsV_{3}Sb_{5}$, multiple intertwined orders are accompanied by both electronic and structural instabilities. These exotic orders have attracted much recent attention, but their origins remain elusive. The newly discovered $CsTi_{3}Bi_{5}$ is a Ti-based kagome metal to parallel $CsV_{3}Sb_{5}$. Here, in this work, we report angle-resolved photoemission experiments and first-principles calculations on pristine and Cs-doped $CsTi_{3}Bi_{5}$ samples. Our results reveal that the van Hove singularity (vHS) in $CsTi_{3}Bi_{5}$ can be tuned in a large energy range without structural instability, different from that in $CsV_{3}Sb_{5}$. As such, $CsTi_{3}Bi_{5}$ provides a complementary platform to disentangle and investigate the electronic instability with a tunable vHS in kagome metals.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Score-based denoising for atomic structure identification

We propose an effective method for removing thermal vibrations that complicate the task of analyzing complex dynamics in atomistic simulation of condensed matter. Our method iteratively subtracts thermal noises or perturbations in atomic positions using a denoising score function trained on synthetically noised but otherwise perfect crystal lattices. The resulting denoised structures clearly reveal underlying crystal order while retaining disorder associated with crystal defects. Purely geometric, agnostic to interatomic potentials, and trained without inputs from explicit simulations, our denoiser can be applied to simulation data generated from vastly different interatomic interactions. The denoiser is shown to improve existing classification methods, such as common neighbor analysis and polyhedral template matching, reaching perfect classification accuracy on a recent benchmark dataset of thermally perturbed structures up to the melting point. Demonstrated here in a wide variety of atomistic simulation contexts, the denoiser is general, robust, and readily extendable to delineate order from disorder in structurally and chemically complex materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Electron–phonon interaction in Kondo lattice systems

Highlights: • Rigorous study of ground state properties of the Kondo lattice model with an electron–phonon. • The ground state is proved to be unique. • The total spin of the ground state is determined according to the lattice structure. • Novel applications of order preserving operator inequalities. We study ground state properties of the Kondo lattice model with an electron–phonon interaction. The ground state is proved to be unique; in addition, the total spin of the ground state is determined according to the lattice structure. To prove the assertions, an extension of the method of spin reflection positivity is given in terms of order preserving operator inequalities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Ion Mobility Spectrometry with High Ion Utilization Efficiency Using Traveling Wave-Based Structures for Lossless Ion Manipulations

Ion packets introduced from gates, ion funnel traps, and other conventional ion injection mechanisms produce ion pulse widths typically around a few microseconds or less for ion mobility spectrometry (IMS)-based separations on the order of 100 milliseconds. When such ion injection techniques are coupled with ultralong path length traveling wave (TW)-based IMS separations (i.e., on the order of seconds) using structures for lossless ion manipulations (SLIMs), typically very low ion utilization efficiency is achieved for continuous ion sources [e.g., electrospray ionization (ESI)]. Even with the ability to trap and accumulate much larger populations of ions than being conventionally feasible over longer time periods in SLIM devices, the subsequent long separations lead to overall low ion utilization. In this study, we report the use of a highly flexible SLIM arrangement, enabling concurrent ion accumulation and separation and achieving near-complete ion utilization with ESI. We characterize the ion accumulation process in SLIM, demonstrate >98% ion utilization, and show both increased signal intensities and measurement throughput. This approach is envisioned to have broad utility to applications, for example, involving the fast detection of trace chemical species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Structural, Optical, Dielectric, and Magnetic Characteristics of Nd Ions Substituted BaFe{sub 11}(Sn{sub 0.5}Mg{sub 0.5}){sub x}O{sub 19} M-Type Hexaferrite via Co-precipitation

Nanoparticles (NPs) of barium hexaferrite were synthesized by a chemical co-precipitation technique in an aqueous solution with a nominal composition of BaFe{sub 11}(Sn{sub 0.5}Mg{sub 0.5}){sub 1−x}Nd{sub x}O{sub 19} (x = 0, 0.5, 1). XRD and FTIR analyses were performed to study the crystal structure of the magnetic powders (MPs) in order to obtain details on the hexaferrite structure. Grain morphology and elemental composition were assessed by SEM and EDS, respectively, and nano-sized hexagonal platelet-like structures in all MPs were demonstrated. All of the structural parameters such as “a”, “c”, V{sub (cell)} and D{sub x} have been altered with successful incorporation of Nd into hexagonal lattices, thereby the band gap E{sub g} first increased x ≤ 0.5 then decreased up to x = 1 (i.e., drawn via a Tauc plot) from 1.53–1.82 eV. The measurements of dielectric properties depict relaxation behavior at higher frequencies. The dielectric measurements increase with increased hexaferrite. Furthermore, the magnetic properties of all MPs were examined by VSM at room temperature (RT). The saturation magnetization (M{sub s}), remnant magnetization (M{sub r}), and coercivity (H{sub c}) were linearly decreased by the SnMg content, whereas an increasing trend appeared with the additional Nd content. However, the squareness ratio increased with an increase in the content (x). These outcomes make this substitution an excellent candidate for multiple applications such as optical, electrical-based devices, circulators, and recording materials. .

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1985

Elevation Bearing Maximum Load, 70-meter Antenna

One of the preliminary frequency analyses of the 64-m antenna disclosed that considerable flexibility was attributable to the structure adjacent to the elevation bearings. In order to reduce this compliance, this adjacent structure and the bearings were made substantially larger. The result is that the stresses in these parts are small when used with the 64-m reflector and should remain sufficiently small when used with the larger 70-m reflector, which has an extended one-meter noise shield at its outer edge. The loads on the elevation bearings of the larger 70-m reflector are documented and these loads are compared to the corresponding ones of the 64-m antenna.

Mcginness, H. D.↗