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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Perdeuteration, crystallization, data collection and comparison of five neutron diffraction data sets of complexes of human galectin-3C

Galectin-3 is an important protein in molecular signalling events involving carbohydrate recognition, and an understanding of the hydrogen-bonding patterns in the carbohydrate-binding site of its C-terminal domain (galectin-3C) is important for the development of new potent inhibitors. The authors are studying these patterns using neutron crystallography. Here, the production of perdeuterated human galectin-3C and successive improvement in crystal size by the development of a crystal-growth protocol involving feeding of the crystallization drops are described. The larger crystals resulted in improved data quality and reduced data-collection times. Furthermore, protocols for complete removal of the lactose that is necessary for the production of large crystals of apo galectin-3C suitable for neutron diffraction are described. Five data sets have been collected at three different neutron sources from galectin-3C crystals of various volumes. It was possible to merge two of these to generate an almost complete neutron data set for the galectin-3C–lactose complex. As a result, these data sets provide insights into the crystal volumes and data-collection times necessary for the same system at sources with different technologies and data-collection strategies, and these insights are applicable to other systems.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1990

Comparative study of flux pinning flux creep and critical currents between YBaCuO crystals with and without Y2BaCuO5 inclusions

In the Y-Ba-Cu-O system YBa2Cu3Ox phase is produced by the following peritectic reaction: Y2BaCuO5 + liquid yields 2YBa2Cu3Ox. Through the control of processing conditions and starting compositions it becomes possible to fabricate large crystals containing fine Y2BaCuO5(211) inclusions. Such crystals exhibit Jc values exceeding 10000 A/sq cm at 77 K and 1T. Recently, researchers developed a novel process which can control the volume fraction of 211 inclusions. Elimination of 211 inclusions is also possible. In this study, researchers prepared YBaCuO crystals with and without 211 inclusions using the novel process and compared flux pinning, flux creep and critical currents. Magnetic field dependence of Jc for YBaCuO crystals with and without 211 inclusions is shown. It is clear that fine 211 inclusions can contribute to flux pinning. It was also found that flux creep rate could be reduced by increasing flux pinning force. Critical current density estimates based on the conventional flux pinning theory were in good agreement with experimental results.

Murakami, Masato↗
NASA NTRS1988

Ice in the Antarctic polar stratosphere

On six occasions during the 1987 Airborne Antarctic Ozone Experiment, the Polar Stratospheric Cloud (PSC) ice crystals were replicated over the Palmer Peninsula at approximately 70 deg South. The sampling altitude was approximately 60 to 65 thousand feet, the temperature range was -83.5 to -72C and the atmosphere was subsaturated in all cases. The collected crystals were predominantly complete and hollow prismatic columns with maximum dimensions up to 217 microns. Evidence of scavenging of submicron particles was detected on several crystals. While the replicated crystal sizes were larger than anticipated, their relatively low concentration results in a total surface area less than one tenth that of the sampled aerosol particles. The presence of large crystals suggest that PSC ice crystals can play a very important role in stratospheric dehydration processes.

Goodman, J. K.↗
NASA NTRS1990

Growth and characterization of CdS crystals

A growth method for the physical vapor transport of compound semiconductors in closed ampoules is described. With the unique techniques applied in the heat treatment of the starting materials and the temperature profiles provided by the three-zone translational furnace, large crystals of CdS have been grown successfully by the method at lower temperatures than previously used. Both unseeded and seeded growth have been investigated. The CdS crystals were examined using optical and scanning electron microscopies (SEM) to study the microstructure and the dislocation etch-pits. The crystals were further characterized by infrared (IR) and ultraviolet (UV) transmission measurements.

Su, Ching-Hua↗
DOE OSTI2016

Ingot Niobium Summary

CBMM North America (formerly Reference Metals Company, a subsidiary of CBMM ~ Companhia Brasileira de Metalurgia e Minera~ao, Brazil) and Jefferson Lab entered into a Cooperative Research And Development Agreement (CRADA) in August 2004 to carry out mutually beneficial R&D on Pyrochlore based niobium for Superconducting Radio Frequency (SRF) accelerator applications. They jointly invented and patented the large grain niobium cavities built directly from the ingot niobium slices. During October 30 - November I, 2006, in collaboration with Jefferson Lab, CBMM hosted the first international workshop on single crystal ~ large grain niobium technology near the world's largest niobium mine in Araxa, Brazil. The deliberations of this workshop were published as American institute of Physics (AlP) Conference Proc~edings (CP) AlP CP 927. In 201 0, in collaboration with the industrial partner CBMM, Jefferson Lab hosted the first International Symposium on Superconducting Science and Technology of Ingot Niobium in Newport News Virginia, USA, from September 22 to 24. At this forum, university, industrial, and national research institution experts from around the world exchanged information and views on the status of ingot niobium science and technology and on the technology's advantages in obtaining high~ performance superconducting radio frequency (SRF) accelerator structures with reduced processing at lower cost. The international collaborators discussions on the ingot niobium technology were published as AlP CP 1352. On December 4th 2015 Jefferson Lab hosted Ingot Niobium Summary Workshop in collaboration with CBMM. At this workshop the ingot niobium technology collaborators from around the world presented reviews of their exciting work carried out during the past 11 years. The invited presenters are from Brazil, Germany, India, Italy, Japan and USA. A new book entitled, "Science and Technology of Ingot Niobium for Superconducting Radio Frequency Applications" with 16 invited chapters divided into three sections was released on the 3rd of December 2015. The projected applications of this high efficiency~low cost ingot niobium technology include medical/industrial radioisotopes, accelerator driven subcritical systems, energy recovery linacs, future circular colliders, FEL's and other technologies based on these ingot niobium SRF accelerators in stead of the present high purity polycrystalline niobium based high cost accelerators.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1991

Comparative study of flux pinning, creep and critical currents between YBaCuO crystals with and without Y2BaCuO5 inclusions

In the Y-Ba-Cu-O system, YBa2Cu3O(x) phase is produced by the following peritectic reaction: Y2BaCuO5 + liquid yields 2YBa2Cu3O(x). Through the control of processing conditions and starting compositions, it becomes possible to fabricate large crystals containing fine Y2BaCuO5(211) inclusions. Such crystals exhibit Jc values exceeding 10000 A/sq cm at 77 K and 1T. Recently, researchers developed a novel process which can control the volume fraction of 211 inclusions. Elimination of 211 inclusions is also possible. In this study, researchers prepared YBaCuO crystals with and without 211 inclusions using the novel process, and compared flux pinning, flux creep and critical currents. Magnetic field dependence of Jc for YBaCuO crystals with and with 211 inclusions is shown. It is clear that fine 211 inclusions can contribute to flux pinning. It was also found that flux creep rate could be reduced by increasing flux pinning force. Critical current density estimates based on the conventional flux pinning theory were in good agreement with experimental results.

Murakami, Masato↗
DOE OSTI2026

Parametric amplification of spin-motion coupling in three-dimensional trapped-ion crystals

Three-dimensional (3D) crystals offer a route to scaling up trapped-ion systems for quantum sensing and quantum simulation applications; however, engineering coherent spin-motion couplings and effective spin-spin interactions in large crystals poses technical challenges associated with decoherence and prolonged timescales to generate appreciable entanglement. Here, we explore the possibility of speeding up these interactions in 3D crystals via parametric amplification. For this purpose, we derive a general Hamiltonian for the parametric amplification of spin-motion coupling that is broadly applicable to normal modes with motion transverse to or along the spatial extent of the crystal. Unlike in lower-dimensional crystals, we find that the ability to faithfully (uniformly) amplify the spin-spin interactions in 3D crystals depends on the physical implementation of the spin-motion coupling. We consider the light-shift gate, and the so-called phase-insensitive and phase-sensitive Mølmer-Sørensen (MS) gates, and we find that only the phase-sensitive MS gate can be faithfully amplified in general 3D crystals. We discuss a situation where nonuniform amplification can be advantageous. We also reconsider the effect of counter-rotating terms on parametric amplification and find that they are not as detrimental as previous studies suggest.

Optical parametric oscillators & amplifiers↗
DOE OSTI2020

X-ray Laue Microdiffraction and Raman Spectroscopic Investigation of Natural Silicon and Moissanite

Moissanite, SiC, is an uncommon accessory mineral that forms under low oxygen fugacity. Here, we analyze natural SiC from a Miocene tuff-sandstone using synchrotron Laue microdiffraction and Raman spectroscopy, in order to better understand the SiC phases and formation physics. The studied crystals of SiC consist of 4H- and 6H-SiC domains, formed from either, continuous growth or, in one case, intergrown, together with native Si. The native Si is polycrystalline, with a large crystal size relative to the analytical beam dimensions (>1–2 μm). We find that the intergrown region shows low distortion or dislocation density in SiC, but these features are comparatively high in Si. The distortion/deformation observed in Si may have been caused by a mismatch in the coefficients of thermal expansion of the two materials. Raman spectroscopic measurements are discussed in combination with our Laue microdiffraction results. Our results suggest that these SiC grains likely grew from an igneous melt.

58 GEOSCIENCES↗
DOE OSTI2018

Flux growth and magneto-transport properties of cubic antiperovskite Ca3PbO single crystals

Highlights: • Antiperovskite Ca{sub 3}PbO is predicted to be a three-dimensional Dirac fermion system. • Cubic crystals, 1 mm in size, were obtained by a Ca-self-flux method. • The crucible and sealing method were critical factors to reduce carrier density. • Shubnikov-de Haas oscillations were clearly observed, indicating its high purity. - Abstract: We report the single crystal growth of cubic antiperovskite Ca{sub 3}PbO by a Ca-self-flux method. Cubic crystals, 1 mm in size, were successfully obtained through the use of iron crucibles sealed in stainless steel capsules. The crucible material and sealing method were found to be critical factors for achieving large crystals with low carrier density. The crystals were subsequently characterized by powder and single-crystal x-ray diffraction experiments, electron-probe microanalysis, and Hall effect measurements. Through the use of short stainless steel rods as tight caps for the crucible and fillers to occupy extra space in the capsule, the Ca evaporation loss of the flux, which contributes to Ca vacancy formation, was effectively reduced. Hence, the hole carrier density in the single crystal was reduced to 4.0 × 10{sup 19} cm{sup −3}. The crystal synthesized under optimized growth conditions showed clear Shubnikov-de Haas oscillations, indicating its high purity and homogeneity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Preliminary neutron diffraction analysis of challenging human manganese superoxide dismutase crystals

Superoxide dismutases (SODs) are enzymes that protect against oxidative stress by dismutation of superoxide into oxygen and hydrogen peroxide through cyclic reduction and oxidation of the active-site metal. The complete enzymatic mechanisms of SODs are unknown since data on the positions of hydrogen are limited. Here, methods are presented for large crystal growth and neutron data collection of human manganese SOD (MnSOD) using perdeuteration and the MaNDi beamline at Oak Ridge National Laboratory. The crystal from which the human MnSOD data set was obtained is the crystal with the largest unit-cell edge (240 Å) from which data have been collected via neutron diffraction to sufficient resolution (2.30 Å) where hydrogen positions can be observed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Deriving the Infrared Complex Refractive Indices of Organic Powders for Optical Modeling: Comparison of Methods

Identification of solids via infrared reflection spectroscopy requires a spectral library of all solids likely to be encountered. A confounding factor in populating such a spectral library is that the reflectance spectra of solids vary with their form, including particle size, film thickness, and substrate. To reduce the efforts of experimentally constructing such a library, an alternate strategy is to use the wavelength-dependent optical constants, n and k, of a solid to calculate a series of reflectance spectra corresponding to each scenario or morphology. Because most n/k measurements are best performed on mm-sized crystals, however, the challenge of determining the optical constants increases when a solid is only readily available as a powder, as is often the case. Some organic solids, such as caffeine, are both unavailable in large crystals and difficult to press into pellets. In this study, the infrared optical constants, or complex refractive indices, of caffeine were determined using three different methods: single-angle reflectance, infrared spectroscopic ellipsometry, and quantitative absorbance measurements of KBr pellets. The n and k values derived through each method were used to model the hyperspectral imaging reflectance spectrum of a caffeine film on a steel planchet. Over 1,110 – 870 cm-1, the single-angle reflectance-derived n and k had the best correlation with the experimental spectrum. These results suggest different organic solids may require different methods to determine the most accurate infrared complex refractive indices for synthetic spectral libraries.

FTIR, hyperspectral imaging, infrared, infrared (I↗
DOE OSTI2015

Modeling the Mesoscale Transport of Lithium-Magnetite Electrodes Using Insight from Discharge and Voltage Recovery Experiments

A multi-scale mathematical model, which accounts for mass transport on the crystal and agglomerate length-scales, is used to investigate the electrochemical performance of lithium-magnetite electrochemical cells. Experimental discharge and voltage recovery data are compared to three sets of simulations, which incorporate crystal-only, agglomerate-only, or multi-scale transport effects. Mass transport diffusion coefficients are determined by fitting the simulated voltage recovery times to experimental data. In addition, a further extension of the multi-scale model is proposed which accounts for the impact of agglomerate size distributions on electrochemical performance. The results of the study indicate that, depending on the crystal size, the low utilization of the active material is caused by transport limitations on the agglomerate and/or crystal length-scales. For electrodes composed of small crystals (6 and 8 nm diameters), it is concluded that the transport limitations in the agglomerate are primarily responsible for the long voltage recovery times and low utilization of the active mass. In the electrodes composed of large crystals (32 nm diameter), the slow voltage recovery is attributed to transport limitations on both the agglomerate and crystal length-scales.

25 ENERGY STORAGE↗
DOE OSTI2015

Neutron and high-resolution room-temperature X-ray data collection from crystallized lytic polysaccharide monooxygenase

Bacteria and fungi express lytic polysaccharide monooxgyenase (LPMO) enzymes that act in conjunction with canonical hydrolytic sugar-processing enzymes to rapidly convert polysaccharides such as chitin, cellulose and starch to single monosaccharide products. In order to gain a better understanding of the structure and oxidative mechanism of these enzymes, large crystals (1–3 mm 3 ) of a chitin-processing LPMO from the Gram-positive soil bacterium Jonesia denitrificans were grown and screened for their ability to diffract neutrons. In addition to the collection of neutron diffraction data, which were processed to 2.1 Å resolution, a high-resolution room-temperature X-ray diffraction data set was collected and processed to 1.1 Å resolution in space group P 2 1 2 1 2 1 . To our knowledge, this work marks the first successful neutron crystallographic experiment on an LPMO. As a result, joint X-ray/neutron refinement of the resulting data will reveal new details of the structure and mechanism of this recently discovered class of enzymes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Synthesis, Structure, and Complex Magnetism of MIr 2 In 8 (M = Eu, Sr)

In this paper, we report the synthesis, crystal structure, and physical properties of two new polar intermetallic compounds, EuIr 2 In 8 and SrIr 2 In 8 . Both were synthesized in good yield using In metal as a reactive flux medium, enabling the growth of large crystals for physical property measurements. They crystallize in the orthorhombic space group Pbam with the CeFe 2 Al 8 structure type, which is sometimes also referred to as the CaCo 2 Al 8 structure type. The two analogues have unit cell parameters of a = 13.847(3) Å, b = 16.118(3) Å, and c = 4.3885(9) Å for M = Eu and a = 13.847(3) Å, b = 16.113(3) Å, and c = 4.3962(9) Å for M = Sr at room temperature. SrIr 2 In 8 is a diamagnetic metal with no local magnetic moments on either the Sr or Ir sites, and the diamagnetic contribution from core electrons overwhelms the expected Pauli paramagnetism normally seen in intermetallic compounds. Magnetism in EuIr 2 In 8 is dominated by the local Eu moments, which order antiferromagnetically at 5 K in low applied fields. Increasing the field strength depresses the magnetic ordering temperature and also induces a spin reorientation at lower temperature, indicating complex competing magnetic interactions. Finally, low-temperature heat capacity measurements show a significant enhancement of the Sommerfeld coefficient in EuIr 2 In 8 relative to that in SrIr 2 In 8 , with estimated values of γ = 118(3) and 18.0(2) mJ mol –1 K –2 , respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Synthesis, Structures, and Transport Properties of Quaternary Ba–Ag– Tr –As Materials ( Tr = Ga, In)

The synthesis, structures, and properties of two quaternary barium–arsenide materials are presented. The first, Ba 4 Ag 2.3 In 1.7 As 8 , is a novel material with the monoclinic unit cell ( P 2 1 / m space group). The layered crystal structure of Ba 4 Ag 2.3 In 1.7 As 8 may be considered a lower‐symmetry, distorted analog of the LaCuSb 2 structure. The structure features a rare As fragment, cis‐trans As chains along the [010] direction. Large crystals of Ba 4 Ag 2.3 In 1.7 As 8 can be grown from Bi flux and are used for subsequent transport property measurements. Electrical resistivity and heat capacity properties are reported, establishing Ba 4 Ag 2.3 In 1.7 As 8 as a metallic phase. The second material, Ba 4 AgGa 5 As 8 , is a 3D material that crystallizes in the orthorhombic unit cell (noncentrosymmetric and polar Iba 2 space group). Expanding upon its original discovery, the optimized synthetic profile for single‐phase polycrystalline samples as well as transport properties relevant to thermoelectric applications are presented. Ba 4 AgGa 5 As 8 exhibits a high Seebeck coefficient of 290 μV K −1 at room temperature, indicative of lower carrier concentrations typical for nonmetallic phases. Electrical resistivity measurements also affirm conventional semiconducting behavior for Ba 4 AgGa 5 As 8 .

Kyveryga, Victoria [Department of Chemistry Iowa S↗
DOE OSTI2017

Nepheline structural and chemical dependence on melt composition

Nepheline crystallizes upon slow-cooling in some melts concentrated in Na 2 O and Al 2 O 3 , which can result in a residual glass phase of low chemical durability. Nepheline can incorporate many components often found in high-level waste radioactive borosilicate glass, including glass network ions (e.g., Si, Al, Fe), alkali metals (e.g., Cs, K, Na, and possibly Li), alkaline-earth metals (e.g., Ba, Sr, Ca, Mg), and transition metals (e.g., Mn, and possibly Cr, Zn, Ni). When crystallized from melts of different compositions, nepheline chemistry varies as a function of starting glass composition. Five simulated high level nuclear waste borosilicate glasses shown to crystallize large fractions of nepheline on slow cooling, were selected for study. These melts constituted a range of Al 2 O 3 , B 2 O 3 , CaO, Na 2 O, K 2 O, Fe 2 O 3 , and SiO 2 compositions. Compositional analyses of nepheline crystals in glass by electron probe micro-analysis (EPMA) indicate that boron is unlikely to be present in any significant concentration, if at all, in nepheline. Here, several models are also presented for calculating the fraction of vacancies in the nepheline structure.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Multi-channel, multi-template event reconstruction for SuperCDMS data using machine learning

SuperCDMS SNOLAB uses kilogram-scale germanium and silicon detectors to search for dark matter. Each detector has Transition Edge Sensors (TESs) patterned on the top and bottom faces of a large crystal substrate, with the TESs electrically grouped into six phonon readout channels per face. Noise correlations are expected among a detector's readout channels, in part because the channels and their readout electronics are located in close proximity to one another. Moreover, owing to the large size of the detectors, energy deposits can produce vastly different phonon propagation patterns depending on their location in the substrate, resulting in a strong position dependence in the readout-channel pulse shapes. Both of these effects can degrade the energy resolution and consequently diminish the dark matter search sensitivity of the experiment if not accounted for properly. We present a new algorithm for pulse reconstruction, mathematically formulated to take into account correlated noise and pulse shape variations. This new algorithm fits N readout channels with a superposition of M pulse templates simultaneously - hence termed the N$\times$M filter. We describe a method to derive the pulse templates using principal component analysis (PCA) and to extract energy and position information using a gradient boosted decision tree (GBDT). We show that these new N$\times$M and GBDT analysis tools can reduce the impact from correlated noise sources while improving the reconstructed energy resolution for simulated mono-energetic events by more than a factor of three and for the 71Ge K-shell electron-capture peak recoils measured in a previous version of SuperCDMS called CDMSlite to $<$ 50 eV from the previously published value of $\sim$100 eV. These results lay the groundwork for position reconstruction in SuperCDMS with the N$\times$M outputs.

Albakry, M. F. [British Columbia U.; TRIUMF]↗