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At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Photonics in Multimaterial Lateral Heterostructures Combining Group IV Chalcogenide van der Waals Semiconductors

Abstract Lateral heterostructures combining two multilayer group IV chalcogenide van der Waals semiconductors have attracted interest for optoelectronics, twistronics, and valleytronics, owing to their structural anisotropy, bulk‐like electronic properties, enhanced optical thickness, and vertical interfaces enabling in‐plane charge manipulation/separation, perpendicular to the trajectory of incident light. Group IV monochalcogenides support propagating photonic waveguide modes, but their interference gives rise to complex light emission patterns throughout the visible/near‐infrared range both in uniform flakes and single‐interface lateral heterostructures. Here, this work demonstrates the judicious integration of pure and alloyed monochalcogenide crystals into multimaterial heterostructures with unique photonic properties, notably the ability to select photonic modes with targeted discrete energies through geometric factors rather than band engineering. SnS‐GeS 1− x Se x ‐GeSe‐GeS 1− x Se x heterostructures with a GeS 1− x Se x active layer sandwiched laterally between GeSe and SnS, semiconductors with similar optical constants but smaller bandgaps, were designed and realized via sequential vapor transport synthesis. Raman spectroscopy, electron microscopy/diffraction, and energy‐dispersive X‐ray spectroscopy confirm a high crystal quality of the laterally stitched components with sharp interfaces. Nanometer‐scale cathodoluminescence spectroscopy provides evidence for a facile transfer of electron–hole pairs across the lateral interfaces and demonstrates the selection of photon emission at discrete energies in the laterally embedded active (GeS 1− x Se x ) part of the heterostructure.

2D layered crystals↗
NASA NTRS1979

Optical constants of alcohols in the infrared

The spectral reflectances at near-normal incidence for methanol, ethanol, 1-propanol, 1-butanol, and 1-pentanol are reported for the spectral range 6700-350 kaysers. The real and imaginary parts of the complex index of refraction of these liquids are obtained in the range 4000-400 kaysers by use of Kramers-Kronig phase-shift analysis. For all of the alcohols studied, the strength for the OH-stretch bands is directly proportional to the number of OH groups per unit volume; similar relations are established for CH- and CO-stretch bands. Absorption cross sections for stretch vibrations of the three groups are considered, and the role of characteristic group intensities in intensity spectroscopy is discussed.

Sethna, P. P.↗
DOE OSTI2023

Achieving High Permittivity Paraelectric Behavior in Mesogen-Free Sulfonylated Chiral Polyethers with Smectic C Liquid Crystalline Self-Assembly

Ferroelectric liquid crystalline polymers (LCPs) with a high spontaneous polarization (P s ) are of great interest for the fabrication of advanced electronic devices. However, conventional ferroelectric LCPs typically exhibit low spontaneous polarization, only around 1 mC/m 2 . To increase the orientational polarization for ferroelectric LCPs, in this work, we designed mesogen-free comb-shaped LCPs based on isotactic polyepichlorohydrin, which contained highly dipolar sulfonyl groups (dipole moment of 4.5 Debye) in the side chains. The goal was to increase dipole density and induce ferroelectric switching. In this new series of mesogen-free LCPs, the sulfonyl groups were first moved away from the main chain to mitigate strong dipole–dipole interactions. Second, methyl-branched alkyl side chains were implemented to decrease the crystallizability and induce the Smectic C (SmC) self-assembly. Intriguingly, these SmC samples, for the first time, exhibited typical paraelectric behavior (i.e., slim S-shaped single hysteresis loops) with a high dielectric constant in the range of 20–30. Finally, learning from the knowledge obtained from this study, we will be able to design new mesogen-free LCPs with tailor-made dipole–dipole interactions and realize ferroelectricity.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Random forest prediction of crystal structure from electron diffraction patterns incorporating multiple scattering

Diffraction is the most common method to solve for unknown or partially known crystal structures. However, it remains a challenge to determine the crystal structure of a new material that may have nanoscale size or heterogeneities. Here, in this study, we train an architecture of hierarchical random forest models capable of predicting the crystal system, space group, and lattice parameters from one or more unknown two-dimensional electron diffraction patterns. Our initial model correctly identifies the crystal system of a simulated electron diffraction pattern from a 20-nm-thick specimen of arbitrary orientation 67% of the time. We achieve a topline accuracy of 79% when aggregating predictions from ten patterns of the same material but different zone axes. The space group and lattice predictions range from 70% to 90% accuracy and median errors of 0.01-0.5Å, respectively, for cubic, hexagonal, trigonal, and tetragonal crystal systems while being less reliable on orthorhombic and monoclinic systems. We apply this architecture to a four-dimensional scanning transmission electron microscopy scan of gold nanoparticles, where it accurately predicts the crystal structure and lattice constants. These random forest models can be used to significantly accelerate the analysis of electron diffraction patterns, particularly in the case of unknown crystal structures. Additionally, due to the speed of inference, these models could be integrated into live transmission electron microscopy experiments, allowing real-Time labeling of a specimen.

36 MATERIALS SCIENCE↗
NASA NTRS1971

Rolling-element fatigue lives of through-hardened bearing materials.

Rolling-element fatigue tests were run with eight through-hardened bearing materials at 150 F. One-half in. dia balls of each material were run in five-ball fatigue testers. Care was taken to maintain constant all variables known to affect rolling-element fatigue life. The longest lives at 150 F were obtained with AISI 52100. Ten-percent lives of the other materials ranged from 7 to 78 percent of that obtained with 52100. A trend is indicated toward decreased rolling-element fatigue life with increased total weight percent of alloying elements. Three groups of 120-mm bore ball bearings made from AISI M-1, AISI M-50, and WB-49 were fatigue tested at an outer-race temperature of 600 F. The 10-percent lives of the M-50 and M-1 bearings exceeded the calculated AFBMA life by factors of 13 and 6, respectively. The bearings with WB-49 races showed lives less than AFBMA life. The results of the bearing tests at 600 F correlate well with the results of the five-ball fatigue data at 150 F.

Parker, R. J.↗
NASA NTRS1989

Models for convection and segregation in the growth of HgCdTe by the vertical Bridgman method

Transport processes in the vertical Bridgman growth of Hg(1-x)Cd(x)Te were investigated by numerical analysis of an idealized quasi-steady-state model of this system. The analysis was specifically directed at an explanation for the radial and axial segregation data obtained by Szofran and Lehoczky (1984) and Szofran et al. (1984) on this system, who reported, respectively, on the observations of diffusion-controlled axial segregation and on the presence of large compositional nonuniformities of CdTe across the radius of the crystal. It is shown that the data sets of these groups can be explained by the results of a detailed analysis of heat transfer, convection, and species transport which account for thermosolutal convection in the melt and for heat transfer mechanisms that dominate the HgCdTe alloy. Predictions from this analysis is applicable to the growth of other materials, because they suggest conditions for the growth of radially uniform crystals with nearly constant axial composition profiles.

Kim, Do Hyun↗
NASA NTRS1994

Associations of Methanotrophs With the Roots and Rhizomes of Aquatic Vegetation

Results of an in vitro assay revealed that root-associated methane consumption was a common attribute or diverse emergent wetland macrophytes from a variety of habitats. Maximum potential uptake rates (V(sub maxp)) varied between about 1 and 10 micro mol g/ (dry weight) h, with no obvious correlation between rate and gross morphological characteristics of the plants. The V(sub maxp) corresponded to about 2 x 10(exp 18) to 2 x 10(exp 9) methanotrophs g/ (dry weight), assuming that root-associated methanotrophs have cell-specific activities comparable to those of known isolates. V(sub maxp) varied seasonally for an aquatic grass, Calamogrostis canadensis, and for the cattail, Typha latifolia, with highest rates in late summer. V(sub maxp) was well correlated with ambient temperature for C. canadensis but weakly correlated for T. Wifolia. The seasonal changes in V(sub maxp), as well as inferences from apparent half-saturation constants for methane uptake (K(sub app); generally 3 to 6 micro M), indicated that oxygen availability might be more important than methane as a rate determinant. In addition, roots incubated under anoxic conditions showed little or no postanoxia aerobic methane consumption, indicating that root-associated metbanotrophic populations might not tolerate variable oxygen availability. Hybridization of oligodeoxynucleotide probes specific for group 1 or group 2 methylotrophs also varied seasonally. The group 2-specific probe consistently hybridized to a greater extent than the group 1 probe, and the relative amount of group 2 probe hybridization to C. canadensis root extracts was positively correlated with V(sub maxp).

King, Gary M.↗
NASA NTRS1995

Changes in diaphragm muscle collagen gene expression after acute unilateral denervation

The purpose of the present study was to examine the effects of acute (3 days) unilateral diaphragm denervation (DNV) on 1) levels of alpha 1(I) and alpha 1(III) procollagen mRNA; 2) collagen concentration [hydroxyproline (HYP)]; 3) amount of the nonreducible collagen cross-link hydroxylysylpyridinoline (HP); and 4) the passive force-length relationship of the muscle. The levels of alpha 1(I) and alpha 1(III) procollagen mRNA, HYP concentration, and amount of HP were measured in muscle segments from the midcostal region of DNV and intact (INT) hemidiaphragms of adult male Fischer 344 rats (250-300 g). The in vitro passive force-length relationship of DNV and INT hemidiaphragm was determined by lengthening and shortening the diaphragm muscle segments from 85 to 115% of optimal length at a constant velocity (0.6 optimal length/s). Three days after DNV, the level of alpha 1(I) procollagen mRNA was increased over 15-fold in the DNV hemidiaphragm compared with INT (P < 0.05), whereas the level of alpha 1(III) procollagen mRNA was increased by approximately sixfold in the DNV hemidiaphragm compared with INT (P < 0.05). Collagen (HYP) concentration did not differ between groups, averaging 8.7 and 8.9 micrograms/mg dry wt for the DNV and INT hemidiaphragms, respectively. In addition, there was no difference in the amount of the mature nonreducible collagen cross-link HP between the DNV and INT hemidiaphragms (0.66 vs. 0.76 mole HP/mole collagen, respectively). The amount of passive force developed during lengthening did not differ between DNV and INT hemidiaphragms. These data indicate that acute DNV of the hemidiaphragm is associated with an increase in the mRNA level of the two principal fibrillar collagen phenotypes in skeletal muscle. However, despite extensive muscle remodeling, the passive force-length relationship of the DNV hemidiaphragm is unaffected compared with the INT muscle.

Non-NASA Center↗
NASA NTRS1989

The use of metalorganics in the preparation of semiconductor materials. VIII - Feasibility studies of the growth of Group III-Group V compounds of boron by MOCVD

The MOCVD growth of B-As and B-P films on Si, sapphire, and Si-on-sapphire substrates is described; in this process, trimethylborane (TMB) or triethylborane (TEB) is pyrolyzed in the presence of AsH3 or PH3 in an H2 atmosphere. The procedures employed are outlined, and the results are presented in graphs, tables, and micrographs. It is found that the growth rate of the primarily amorphous films is dependent on the TMB or TEB concentration but approximately constant for TEB and AsH3 at 550-900 C. The nominal compositions of films grown using TMB are given as B(12-16)As2 and B(1-1.3)P. Carbon impurities and significant stress, bowing, and crazing are observed in the films grown on Si substrates, with the highest carbon content in the films grown from TMB and PH3.

Manasevit, H. M.↗
NASA NTRS1985

IUE observations of amorphous hot galaxies

Blue amorphous galaxies are star-forming, irregularlike systems which lack the spatially distinct OB stellar groups that are characteristic of most late-type galaxies. In order to better understand the nature of star-formation processes in these unusual galaxies, short-wavelength IUE spectra of the amorphous galaxies NGC 1705 and NGC 1800 have been obtained. It is found that NGC 1705 contains a normal mix of OB stars, which is consistent with the nearly constant recent star-formation rate inferred from new optical data. NGC 1800 is likely to have similar properties, and blue galaxies with amorphous structures thus do not show evidence for anomalies in stellar populations. The UV spectra of these galaxies and a variety of other hot extragalactic stellar systems in fact have similar characteristics, which suggests OB stellar populations are often homogeneous in their properties.

Lamb, S. A.↗
NASA NTRS1992

A simulated annealing approach to schedule optimization for the SES facility

The Shuttle Engineering Simulator (SES) is a facility which houses the software and hardware for a variety of simulation systems. The simulators include the Autonomous Remote Manipulator, the Manned Maneuvering Unit, Orbiter/Space Station docking, and shuttle entry and landing. The SES simulators are used by various groups throughout NASA. For example, astronauts use the SES to practice maneuvers with the shuttle equipment; programmers use the SES to test flight software; and engineers use the SES for design and analysis studies. Due to its high demand, the SES is busy twenty-four hours a day and seven days a week. Scheduling the facility is a problem that is constantly growing and changing with the addition of new equipment. Currently a number of small independent programs have been developed to help solve the problem, but the long-term answer lies in finding a flexible, integrated system that provides the user with the ability to create, optimize, and edit the schedule. COMPASS is an interactive and highly flexible scheduling system. However, until recently COMPASS did not provide any optimization features. This paper describes the simulated annealing extension to COMPASS. It now allows the user to interweave schedule creation, revision, and optimization. This practical approach was necessary in order to satisfy the operational requirements of the SES.

Mcmahon, Mary Beth↗
DOE OSTI2021

Approaching the self-dual point of the sinh-Gordon model

One of the most striking but mysterious properties of the sinh-Gordon model (ShG) is the b → 1/b self-duality of its S-matrix, of which there is no trace in its Lagrangian formulation. Here b is the coupling appearing in the model’s eponymous hyperbolic cosine present in its Lagrangian, cosh(bΦ). In this paper we develop truncated spectrum methods (TSMs) for studying the sinh-Gordon model at a finite volume as we vary the coupling constant. We obtain the expected results for b << 1 and intermediate values of b, but as the self-dual point b = 1 is approached, the basic application of the TSM to the ShG breaks down. We find that the TSM gives results with a strong cutoff Ec dependence, which disappears according only to a very slow power law in Ec. Standard renormalization group strategies — whether they be numerical or analytic — also fail to improve upon matters here. We thus explore three strategies to address the basic limitations of the TSM in the vicinity of b = 1. In the first, we focus on the small-volume spectrum. We attempt to understand how much of the physics of the ShG is encoded in the zero mode part of its Hamiltonian, in essence how ‘quantum mechanical’ vs ‘quantum field theoretic’ the problem is. In the second, we identify the divergencies present in perturbation theory and perform their resummation using a supra-Borel approximate. In the third approach, we use the exact form factors of the model to treat the ShG at one value of b as a perturbation of a ShG at a different coupling. In the light of this work, we argue that the strong coupling phase b > 1 of the Lagrangian formulation of model may be different from what is naïvely inferred from its S-matrix. In particular, we present an argument that the theory is massless for b > 1.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Weak-Bonding Elements Lead to High Thermoelectric Performance in BaSnS 3 and SrSnS 3 : A First-Principles Study

SnS2, an earth-abundant and ecofriendly material, is limited as a thermoelectric material because of the high lattice thermal conductivity κ L and low carrier mobility μ. By introducing weak-bonding elements Ba or Sr into the SnS 2 framework, we discovered two SnS 2 -based materials BaSnS3 and SrSnS3 with the calculated low κL values of 0.15 and 0.17 W m -1 K -1 , respectively, along the a-axis. The low group velocity and high lattice anharmonicity originating from the weakened and distorted Sn–S bonding network are found in both systems. Moreover, the vibrations of Ba and Sr induce low-lying optical phonons, which strongly couple with the acoustic phonons and strengthen the phonon scattering rates. Compared to SnS 2 , both compounds present lower single-band effective masses, smaller deformation potential constants, and better band convergence, which enhance μ with an insignificantly reduced effective mass. By solving the linearized Boltzmann transport equation with a nonempirical carrier lifetime, we predict excellent ZT values of 2.89 and 2.77 along the a-axis at 900 K in BaSnS 3 and SrSnS 3 , respectively. Further phase diagram calculations of Ba 1–x Sr x SnS 3 solid solutions propose a new compound, Ba 0.5 Sr 0.5 SnS 3 , with an even higher ZT of 3.0. Our work analyzes explicitly how weak-bonding elements enhance μ and suppress κL simultaneously in SnS 2 -analogous systems with a series of compounds nominated as potential high-performance thermoelectric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Reining in Radium for Nuclear Medicine: Extra-Large Chelator Development for an Extra-Large Ion

Targeted α therapy (TAT) of soft-tissue cancers using the α particle-emitting radionuclide 223 Ra holds great potential because of its favorable nuclear properties, adequate availability, and established clinical use for treating metastatic prostate cancer of the bone. Despite these advantages, the use of 223 Ra has been largely overshadowed by other α emitters due to its challenging chelation chemistry. A key criterion that needs to be met for a radionuclide to be used in TAT is its stable attachment to a targeting vector via a bifunctional chelator. The low charge density of Ra 2+ arising from its large ionic radius weakens its electrostatic binding interactions with chelators, leading to insufficient complex stability in vivo. In this study, we synthesized and evaluated macropa-XL as a novel chelator for 223 Ra. It bears a large 21-crown-7 macrocyclic core and two picolinate pendent groups, which we hypothesized would effectively saturate the large coordination sphere of the Ra 2+ ion. The structural chemistry of macropa-XL was first established with the nonradioactive Ba 2+ ion using X-ray diffraction and X-ray absorption spectroscopy, which revealed the formation of an 11-coordinate complex in a rare anti pendent-arm configuration. Subsequently, the stability constant of the [Ra(macropa-XL)] complex was determined via competitive cation exchange with 223 Ra and 224 Ra radiotracers and compared with that of macropa, the current state-of-the-art chelator for Ra 2+ . A moderate log K ML value of 8.12 was measured for [Ra(macropa-XL)], which is approximately 1.5 log K units lower than the stability constant of [Ra(macropa)]. This relative decrease in Ra 2+ complex stability for macropa-XL versus macropa was further probed using density functional theory calculations. Additionally, macropa-XL was radiolabeled with 223 Ra, and the kinetic stability of the resulting complex was evaluated in human serum. Furthermore, although macropa-XL could effectively bind 223 Ra under mild conditions, the complex appeared to be unstable to transchelation. Collectively, this study sheds additional light on the chelation chemistry of the exotic Ra 2+ ion and contributes to the small, but growing, number of chelator development efforts for 223 Ra-based TAT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Ultrafast infrared transient absorption spectroscopy of gas-phase Ni(CO) 4 photodissociation at 261 nm

Here, we employ ultrafast mid-infrared transient absorption spectroscopy to probe the rapid loss of carbonyl ligands from gas-phase nickel tetracarbonyl following ultraviolet photoexcitation at 261 nm. Here, nickel tetracarbonyl undergoes prompt dissociation to produce nickel tricarbonyl in a singlet excited state; this electronically excited tricarbonyl loses another CO group over tens of picoseconds. Our results also suggest the presence of a parallel, concerted dissociation mechanism to produce nickel dicarbonyl in a triplet excited state, which likely dissociates to nickel monocarbonyl. Mechanisms for the formation of these photoproducts in multiple electronic excited states are theoretically predicted with one-dimensional cuts through the potential energy surfaces and computation of spin–orbit coupling constants using equation of motion coupled cluster methods (EOM-CC) and coupled cluster theory with single and double excitations (CCSD). Bond dissociation energies are calculated with CCSD, and anharmonic frequencies of ground and excited state species are computed using density functional theory (DFT) and time-dependent density functional theory (TD-DFT).

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

Synthesis and physical properties of a new layered ferromagnet Cr 1.21 Te 2

Single crystals of a new layered compound, Cr 1.21 Te 2 , were synthesized via a vapor transport method. The crystal structure and physical properties were characterized by single crystal and powder x-ray diffraction, temperature- and field-dependent magnetization, zero-field heat capacity, and angle-resolved photoemission spectroscopy. Cr 1.21 Te 2 , containing two Cr sites, crystalizes in a trigonal structure with a space group P-3 (No. 147). The Cr site in the interstitial layer is partially occupied. Physical property characterizations indicate that Cr 1.21 Te 2 is metallic with hole pockets at the Fermi energy and undergoes a ferromagnetic phase transition at ~ 173 K. The magnetic moments align along the c axis in the ferromagnetic state. Based on low-temperature magnetization, the spin stiffness constant, D, and spin excitation gap, Δ , were estimated according to Bloch's law to be D = 94 ± 17 meV Å 2 and Δ = 0.45 ± 0.33 meV, suggesting its possible application as a low dimensional ferromagnet.

36 MATERIALS SCIENCE↗
NASA NTRS2014

Humic Acid Complexation of Th, Hf and Zr in Ligand Competition Experiments: Metal Loading and Ph Effects

The mobility of metals in soils and subsurface aquifers is strongly affected by sorption and complexation with dissolved organic matter, oxyhydroxides, clay minerals, and inorganic ligands. Humic substances (HS) are organic macromolecules with functional groups that have a strong affinity for binding metals, such as actinides. Thorium, often studied as an analog for tetravalent actinides, has also been shown to strongly associate with dissolved and colloidal HS in natural waters. The effects of HS on the mobilization dynamics of actinides are of particular interest in risk assessment of nuclear waste repositories. Here, we present conditional equilibrium binding constants (Kc, MHA) of thorium, hafnium, and zirconium-humic acid complexes from ligand competition experiments using capillary electrophoresis coupled with ICP-MS (CE- ICP-MS). Equilibrium dialysis ligand exchange (EDLE) experiments using size exclusion via a 1000 Damembrane were also performed to validate the CE-ICP-MS analysis. Experiments were performed at pH 3.5-7 with solutions containing one tetravalent metal (Th, Hf, or Zr), Elliot soil humic acid (EHA) or Pahokee peat humic acid (PHA), and EDTA. CE-ICP-MS and EDLE experiments yielded nearly identical binding constants for the metal- humic acid complexes, indicating that both methods are appropriate for examining metal speciation at conditions lower than neutral pH. We find that tetravalent metals form strong complexes with humic acids, with Kc, MHA several orders of magnitude above REE-humic complexes. Experiments were conducted at a range of dissolved HA concentrations to examine the effect of [HA]/[Th] molar ratio on Kc, MHA. At low metal loading conditions (i.e. elevated [HA]/[Th] ratios) the ThHA binding constant reached values that were not affected by the relative abundance of humic acid and thorium. The importance of [HA]/[Th] molar ratios on constraining the equilibrium of MHA complexation is apparent when our estimated Kc, MHA values attained at very low metal loading conditions are compared to existing literature data. Overall, experimental data suggest that the tetravalent transition metal/-actinide-humic acid complexation is important over a wide range of pH values, including mildly acidic conditions, and thus, these complexes should be included in speciation models.

humic acid↗
NASA NTRS2023

The IAU Recommended Photometric System for Ultraviolet Astronomy

In the current era when access to space is becoming easier and at a lower cost thanks to the standardised cubesat technology, numerous missions are expected to be launched to observe, particularly, at ultraviolet wavelengths. Given the reduced dimensions of the telescope that a cubesat can carry, most of these missions will be focused on photometric surveys of a reduced sample of targets of interest, and therefore each mission will define their own photometric bands according to their scientific objectives and orbital constraints. However, in order to provide a coherent view of the ultraviolet sky, the data should be post-processed under a common framework. In 2017, the IAU working group on ultraviolet astronomy identified the need to define such a common framework for the upcoming ultraviolet missions, and coordinated the definition of a standard set of photometric bands that could serve for homogenizing the current and future data. This paper presents the procedure adopted by the working group for the definition of the standard photometric system, that was approved by the IAU during the General Assembly Business Sessions held in August, 2021. The photometric system consists of seven bands, denoted as UV1-UV7, all included in the range 115 - 400 nm. Some of these bands are based on existing filters, while others have been defined as theoretical bands with constant throughput. This system is to be regarded as a set of synthetic bands for post-processing the data of any mission, and an example of its application to the SPARCS cubesat is also included. The photometric bands are publicly available and can be downloaded from https://www.nuva.eu/uv-photometry/.

Ultraviolet: ISM↗