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DOE OSTI2022

PIONEER, a high-resolution single-crystal polarized neutron diffractometer

PIONEER is a high Q-resolution, single-crystal, polarized neutron diffractometer at the Second Target Station (STS), Oak Ridge National Laboratory. It will provide the unprecedented capability of measuring tiny crystals (0.001 mm 3 , i.e., x-ray diffraction size), ultra-thin films (10 nm thickness), and weak structural and magnetic transitions. PIONEER benefits from the increased peak brightness of STS cold-neutron sources and uses advanced Montel mirrors that are able to deliver a focused beam with a high brilliance transfer, a homogeneous profile, and a low background. Monte Carlo simulations suggest that the optimized instrument has a high theoretical peak brilliance of 2.9 × 10 12 n cm -2 sr -1 Å -1 s -1 at 2.5 Å at the sample position, within a 5 × 5 mm 2 region and a ±0.3° divergence range. The moderator-to-sample distance is 60 m, providing a nominal wavelength band of 4.3 Å with a wavelength resolution better than 0.2% in the wavelength range of 1.0–6.0 Å. PIONEER is capable of characterizing large-scale periodic structures up to 200 Å. With a sample-to-detector distance of 0.8 m, PIONEER accommodates various sample environments, including low/high temperature, high pressure, and high magnetic/electric field. Additionally, a large cylindrical detector array (4.0 sr) with a radial collimator is planned to suppress the background scattering from sample environments. Bottom detector banks provide an additional 0.4 sr coverage or can be removed if needed to accommodate special sample environments. We present virtual experimental results to demonstrate the scientific performance of PIONEER in measuring tiny samples.

47 OTHER INSTRUMENTATION↗

DOE OSTI2017

Multistage Monte Carlo simulation of jet modification in a static medium

In this work, the modification of hard jets in an extended static medium held at a fixed temperature is studied using three different Monte Carlo event generators: linear Boltzmann transport (LBT), modular all twist transverse-scattering elastic-drag and radiation (MATTER), and modular algorithm for relativistic treatment of heavy-ion interactions (MARTINI). Each event generator contains a different set of assumptions regarding the energy and virtuality of the partons within a jet versus the energy scale of the medium and, hence, applies to a different epoch in the space-time history of the jet evolution. Here modeling is developed where a jet may sequentially transition from one generator to the next, on a parton-by-parton level, providing a detailed simulation of the space-time evolution of medium modified jets over a much broader dynamic range than has been attempted previously in a single calculation. Comparisons are carried out for different observables sensitive to jet quenching, including the parton fragmentation function and the azimuthal distribution of jet energy around the jet axis. The effect of varying the boundary between different generators is studied and a theoretically motivated criterion for the location of this boundary is proposed. Lastly, the importance of such an approach with coupled generators to the modeling of jet quenching is discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1984

Electrical conductivity studies on CuBr containing Al2O3 particles

The conductivity of CuBr was studied and the role of a second phase, Al2O3, dispersed in CuBr was tested. CuBr melts at 493 C and exhibits three phases in the solid state. CuBr is a good ionic conductor with a transport number for copper ions of virtually unity with weighed proportions of the appropriate chemicals used. The CuBr materials were heated above melting point of CuBr, and the samples were sandwiched between copper electrodes. The ac conductivity, was determined at 1 kHz between 25 and 440 C depending on the sample. It was shown that at low temperatures, the conductivity for CuBr (Al2O3) increased by as much as 100, whereas in the beta phase the conductivity of CuBr containing Al2O3 decreased. The electrical conductivity studies are in agreement with earlier data.

Dubec, P. M.↗

NASA NTRS1985

Model measurements in the cryogenic National Transonic Facility - An overview

In the operation of the National Transonic Facility (NTF) higher Reynolds numbers are obtained on the basis of a utilization of low operational temperatures and high pressures. Liquid nitrogen is used as cryogenic medium, and temperatures in the range from -320 F to 160 F can be employed. A maximum pressure of 130 psi is specified, while the NTF design parameter for the Reynolds number is 120,000,000. In view of the new requirements regarding the measurement systems, major developments had to be undertaken in virtually all wind tunnel measurement areas and, in addition, some new measurement systems were needed. Attention is given to force measurement, pressure measurement, model attitude, model deformation, and the data system.

Holmes, H. K.↗

DOE OSTI2015

Proof-of-principle demonstration of a virtual flow meter-based transducer for gaseous helium monitoring in particle accelerator cryogenics

A transducer based on a virtual flow meter is proposed for monitoring helium distribution and consumption in cryogenic systems for particle accelerators. The virtual flow meter allows technical and economical constraints, preventing installation of physical instruments in all the needed measurement points, to be overcome. Virtual flow meter performance for the alternative models of Samson [ http://www.samson.de (2015)] and Sereg-Schlumberger [ http://www.slb.com/ (2015)] is compared with the standard IEC 60534-2-1 [Industrial-process control valves—Part 2-1: Flow capacity—sizing equations for fluid flow under installed conditions (2011), https://webstore.iec.ch/publication/2461], for a large temperature range, for both gaseous and liquid helium phases, and for different pressure drops. Then, the calibration function of the transducer is derived. Finally, the experimental validation for the helium gaseous state on the test station for superconducting magnets in the laboratory SM18 [Pirotte et al., AIP Conf. Proc. 1573, 187 (2014)] at CERN is reported.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2014

Bio-hybrid integrated system for wide-spectrum solar energy harvesting

An integrated hybrid photovoltaic-thermoelectric system has been developed using multiple layers of organic photosensitizers on inorganic semiconductors in order to efficiently convert UV-visible and IR energy into electricity. The hot anode of n-type ZnO nanowires was fabricated using a thermal process on pre-seeded layer and results to be crystalline with a transmittance up to 92 % and a bandgap of 3.32 eV. The visible-UV light-active organic layer was deposited between the anode and cathode at room temperature using a layer-by-layer deposition onto ITO and ZnO and Bi2Te3 nanowires from aqueous solution. The organic layer, a cooperative binary ionic (CBI) solid is composed of oppositely charged porphyrin metal (Zn(II) and Sn(IV)(OH–)2) derivatives that are separately water soluble, but when combined form a virtually insoluble solid. The electron donor/acceptor properties (energy levels, band gaps) of the solid can be controlled by the choice of metals and the nature of the peripheral substituent groups of the porphyrin ring. The highly thermoelectric structure, which acts as a cold cathode, is composed of p-type Bi2Te3 nanowires with a thermoelectric efficiency (ZT) between ~0.7 to 1, values that are twice that expected for bulk Bi2Te3. Lastly, efficiency of the integrated device, was found to be 35 at 0.2 suns illumination and thermoelectric properties are enhanced by the charge transfer between the CBI and the Bi2Te3 is presented in terms of photo- and thermogenerated current and advantages of the low cost fabrication process is discussed.

14 SOLAR ENERGY↗

DOE OSTI2018

Superexchange Interaction in Magnetic Insulators with Spin Crossover

We present the derivation of a microscopic superexchange Hamiltonian for undoped magnetic insulators with an arbitrary spin. It is established that the sign of the (ferromagnetic or antiferromagnetic) superexchange between magnetic ions in the d{sup n} configuration depends on the spin nature of virtual multielectron states d{sup n± 1}, viz., low-spin or high-spin partners with S ± 1/2 relative to ground state of the d{sup n} configuration with spin S. A macroscopic substantiation is given for the Goodenough–Kanamori rules and simple mean-field estimates connecting the magnetic ordering temperature with the exchange constant. The conventional Anderson superexchange for magnetic materials with spin S = 1/2 and the P/T magnetic phase diagram for ferroborate FeBO{sub 3} with spin crossover S = (5/2 ↔ 1/2) at the Fe{sup 3+} ion under a high pressure are also reproduced as a test.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1985

Glass Research

Research efforts span three general areas of glass science: glass refining, gel-derived glasses, and nucleation and crystallization of glasses. Gas bubbles which are present in a glass product are defects which may render the glass totally useless for the end application. For example, optical glasses, laser host glasses, and a variety of other specialty glasses must be prepared virtually defect free to be employable. Since a major mechanism of bubble removal, buoyant rise, is virtually inoperative in microgravity, glass fining will be especially difficult in space. On the other hand, the suppression of buoyant rise and the ability to perform containerless melting experiments in space allows the opportunity to carry out several unique bubble experiments in space. Gas bubble dissolution studies may be performed at elevated temperatures for large bubbles with negligible bubble motion. Also, bubble nucleation studies may be performed without the disturbing feature of heterogeneous bubble nucleation at the platinum walls. Ground based research efforts are being performed in support of these potential flight experiments.

Weinberg, M. C.↗

DOE OSTI2016

Performance Improvements to the Cross Section Calculation in MPACT

The MPACT code is the primary deterministic neutron transport solver available in the Virtual Environment for Reactor Applications (VERA) as part of the Consortium for Advanced Simulation of Light Water Reactors (CASL). In contrast to the conventional two-step method using homogenization techniques, MPACT employs a direct transport methodology, where the transport calculation is performed with the explicit reactor core geometry, material compositions, and temperature distribution. As the direct whole-core transport calculation requires significant computational resources, performance improvements have been recently conducted in various components of MPACT. The initial MPACT profiling was performed on the EOS cluster at the Oak Ridge Leadership Computing Facility. Table I shows that the cross section processing accounted for 74% and 33% of the total runtime for VERA Progression Problems 5 and 7. Starting with a problem-independent multigroup (MG) library, two primary functionalities are performed in MPACT to obtain the problem-dependent MG cross sections: (1) the resonance self-shielding calculation, which currently MPACT is approaching with the subgroup method; (2) use of equivalence cross section from resonance calculation to compute the microscopic cross sections, and thus, the macroscopic cross sections of material regions. As shown in Table I, the time distribution in cross section processing varies from case to case. For Problem 5, a 2-D quarter core depletion case, the macroscopic XS dominates due to the increased number of isotopes in the depleted fuel. For Problem 7, a 3-D quarter core PWR at HFP and BOL, more subgroup calculations are performed to obtain updated self-shielded cross sections during the iteration. In this summary, the approaches to reduce the computing time in cross section processing are presented. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2014

A faux hawk fullerene with PCBM-like properties

Reaction of C 60 , C 6 F 5 CF 2 I, and SnH(n-Bu) 3 produced, among other unidentified fullerene derivatives, the two new compounds 1,9-C 60 (CF 2 C 6 F 5 )H (1) and 1,9-C 60 (cyclo-CF 2 (2-C 6 F 4 )) (2). The highest isolated yield of 1 was 35% based on C60. Depending on the reaction conditions, the relative amounts of 1 and 2 generated in situ were as high as 85% and 71%, respectively, based on HPLC peak integration and summing over all fullerene species present other than unreacted C60. Compound 1 is thermally stable in 1,2-dichlorobenzene (oDCB) at 160 °C but was rapidly converted to 2 upon addition of Sn 2 (n-Bu) 6 at this temperature. In contrast, complete conversion of 1 to 2 occurred within minutes, or hours, at 25 °C in 90/10 (v/v) PhCN/C 6 D 6 by addition of stoichiometric, or sub-stoichiometric, amounts of proton sponge (PS) or cobaltocene (CoCp 2 ). DFT calculations indicate that when 1 is deprotonated, the anion C 60 (CF 2 C 6 F 5 )- can undergo facile intramolecular SNAr annulation to form 2 with concomitant loss of F-. To our knowledge this is the first observation of a fullerene-cage carbanion acting as an S N Ar nucleophile towards an aromatic C–F bond. The gas-phase electron affinity (EA) of 2 was determined to be 2.805(10) eV by low-temperature PES, higher by 0.12(1) eV than the EA of C 60 and higher by 0.18(1) eV than the EA of phenyl-C 61 -butyric acid methyl ester (PCBM). In contrast, the relative E 1/2 (0/-) values of 2 and C 60 , -0.01(1) and 0.00(1) V, respectively, are virtually the same (on this scale, and under the same conditions, the E1/2(0/-) of PCBM is -0.09 V). Time-resolved microwave conductivity charge-carrier yield × mobility values for organic photovoltaic active-layer-type blends of 2 and poly-3-hexylthiophene (P3HT) were comparable to those for equimolar blends of PCBM and P3HT. The structure of solvent-free crystals of 2 was determined by single-crystal X-ray diffraction. The number of nearest-neighbor fullerene–fullerene interactions with centroid···centroid (⊙···⊙) distances of ≤10.34 Å is significantly greater, and the average ⊙···⊙ distance is shorter, for 2 (10 nearest neighbors; ave. ⊙···⊙ distance = 10.09 Å) than for solvent-free crystals of PCBM (7 nearest neighbors; ave. ⊙···⊙ distance = 10.17 Å). Finally, the thermal stability of 2 was found to be far greater than that of PCBM.

14 SOLAR ENERGY↗

DOE OSTI2016

Intrinsic thermal conductivities and size effect of alloys of wurtzite AlN, GaN, and InN from first-principles

Despite the fact the alloys of wurtzite AlN, GaN, and InN are widely used in electronics, the studies on their thermal conductivities (κ) are inadequate, and the intrinsic limits are still unknown. In this work, the intrinsic κ of alloys and their films are calculated from first-principles within the virtual crystal treatment. The κ of alloys are strongly suppressed even by a small amount of alloying. For instance, with only 1% alloying of Al or In, κ of GaN decreases about 60%. At relatively high alloying, with concentration between 0.2 and 0.8, the κ of alloys are not significantly changed. At room temperature, the minimal a-axis κ are about 18, 22, and 8 W m{sup −1} K{sup −1}, while the minimal c-axis κ are about 22, 27, and 10 W m{sup −1} K{sup −1} for Al{sub x}Ga{sub 1−x}N, In{sub x}Ga{sub 1−x}N, and In{sub x}Al{sub 1−x}N, respectively. The size effect in films can persist up to a few tens of micrometers, and κ can be reduced by half in about 100 nm thick films.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Mini volume collapse as evidence for a three-body magnetic polaron in S m 1 - x E u x S

Samarium sulfide (SmS) is a nonmagnetic narrow-gap (0.06 eV) semiconductor that undergoes a transition to a metallic intermediate valence state at 6.5 kbar. Europium sulfide (EuS) is a ferromagnetic semiconductor with a Curie temperature of 16 K and a gap of 1.6 eV. Here we present a study of the lattice constant, magnetic susceptibility, and resistivity of the substitution series Sm 1-x Eu x S for 0 < x < 1. We observe a smooth interpolation of magnetic and transport behavior across the series, consistent with a virtual crystal scenario and Vegard’s law. Surprisingly, however, the lattice constant deviates below Vegard’s law in a manner that suggests parametric control of the Sm-Sm distance by the Eu moment in the manner of a magnetic polaron.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Plasma Assisted Catalytic Conversion of Carbon Dioxide (CO2) and Propane to Propylene and Carbon Monoxide (CO)

Presented at the NETL Project Review Meetings (virtual) in 2021, the presentation summary includes the following status updates: -Initiated synthesis, characterization and testing of various supported metal catalysts -Some catalysts show greater than 90% propylene selectivity -Plasma testing shows greater than 80% propane conversion without a catalyst -Feasibility of the CO2-ODH reaction with plasma demonstrated at much lower temperatures than conventional processes -Presence of CO2 enhances propane conversion in the plasma reactor

Zhou, S. James↗

NASA NTRSDate not supplied

Evidence for a CERES-Sized, Water-Rich, Carbonaceous Chondrite Parent Asteroid: A Missing Link Found in the Almahata Sitta Meteorite

We have discovered abundant (~10 vol.%) tremolite amphibole in a carbonaceous chondrite (CC) fragment (202, C-ung) from the Almahata Sitta (AhS, Ur-anom) meteorite. Terrestrially, tremolite is a fairly common hydrous mineral that forms under greenschist facies conditions (300-500° C and ~2-8 kbar). Amphibole has been identified in two R chondrites at similar abundances, but it is virtually unknown in CC, having been identified only in Allende (CV3oxA) at trace to minor (likely <<1 vol.%) abundances. Thus, AhS 202 provides evidence of a previously unrecognized CC parent body that must have been of sufficient size (~500-1400 km diameter) to support prolonged, fluid-assisted metamorphism at intermediate pressures and temperatures. The previous detection of amphibole in a CC, even at very low abundances, is noteworthy as it indicates that conditions for that mineral’s formation existed in the early solar system, no matter how briefly or how localized. However, our detection of abundant amphibole in a second CC that implicates a second, large parent body suggests that moderately elevated, hydrous P/T conditions may have been more widespread than previously thought based on meteorites. The apparent absence of amphibole in most carbonaceous chondrites may reflect bias in our meteorite collections and/or failure to identify it in other samples. Finally, samples like AhS 202 provide important missing links if spaceflight missions such as Hayabusa2 and OSIRIS-REx return samples that differ from what exists in meteorite collections.

Victoria E Hamilton↗

DOE OSTI2021

Sea Surface Salinity Reemergence in an Updated North Atlantic In Situ Salinity Dataset

Monthly sea surface salinity (SSS) fields are constructed from observations, using objective mapping on a 1° x 1° grid in the Atlantic between 30°S and 50°N in the 1970-2016 period in an update of the dataset of Reverdin et al. Data coverage is heterogeneous, with increased density in 2002 when Argo floats become available, high density along Voluntary Observing Ship lines, and low density south of 10°S. Using lag correlation, the seasonal reemergence of SSS anomalies is investigated between 20° and 50°N in 5° x 5° boxes during the 1993-2016 period, both locally and remotely following the displacements of the deep mixed-layer waters estimated from virtual float trajectories derived from the daily AVISO surface geostrophic currents. Although SSS data are noisy, local SSS reemergence is detected in about half of the boxes, notably in the northeast and southeast, while little reemergence is seen in the central and part of the eastern subtropical gyre. In the same period, sea surface temperature (SST) reemergence is found only slightly more frequently, reflecting the short data duration. However, taking geostrophic advection into account degrades the detection of remote SSS and even SST reemergence. When anomalies are averaged over broader areas, robust evidence of a second and third SSS reemergence peak is found in the northeastern and southeastern parts of the domain, indicating long cold-season persistence of large-scale SSS anomalies, while only a first SST reemergence is seen. Finally, an oceanic reanalysis is used to confirm that the correlation analysis indeed reflects the reemergence of subsurface salinity anomalies.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1972

Displacement interaction and surface curvature effects on hypersonic boundary layers.

The title problem was studied employing implicit finite-difference methods to obtain numerical solutions to a composite set of boundary-layer equations valid to second order. Results are given for flow up a two-dimensional cubic compression ramp for free-stream Mach numbers of 6, 8, and 12.25 and for free-stream Re/inch equal to 85,800 and 25,800 at a wall-to-stagnation temperature ratio of 0.223. Comparisons with independent theories and experimental results are given. Nonsingular separation was produced at a free-stream Mach number of 12.25. For all cases considered, displacement and curvature effects canceled one another when a consistent treatment of inviscid and viscous curvature corrections was employed - the second-order theory virtually reproducing the first-order results.

Wornom, S. F.↗

NASA NTRS2003

High Mobility SiGe/Si Transistor Structures on Sapphire Substrates Using Ion Implantation

High mobility n-type SiGe/Si transistor structures have been fabricated on sapphire substrates by ion implanting phosphorus ions into strained 100 Angstrom thick silicon channels for the first time. The strained Si channels were sandwiched between Si(sub 0.7)Ge(sub 0.3) layers, which, in turn, were deposited on Si(sub 0.7)Ge(sub 0.3) virtual substrates and graded SiGe buffer layers. After the molecular beam epitaxy (MBE) film growth process was completed, ion thick silicon channels implantation and post-annealing were used to introduce donors. The phosphorous ions were preferentially located in the Si channel at a peak concentration of approximately 1x10(exp 18)/cu cm. Room temperature electron mobilities exceeding 750 sq cm/V-sec at carrier densities of 1x10(exp 12)/sq cm were measured. Electron concentration appears to be the key factor that determines mobility, with the highest mobility observed for electron densities in the 1 - 2x10(exp 12)/sq cm range.

Alterovitz, S. A.↗

NASA NTRS2005

NASA Tech Briefs, November 2005

Topics covered include: Laser System for Precise, Unambiguous Range Measurements; Flexible Cryogenic Temperature and Liquid-Level Probes; Precision Cryogenic Dilatometer; Stroboscopic Interferometer for Measuring Mirror Vibrations; Some Improvements in H-PDLCs; Multiple-Bit Differential Detection of OQPSK; Absolute Position Encoders With Vertical Image Binning; Flexible, Carbon-Based Ohmic Contacts for Organic Transistors; GaAs QWIP Array Containing More Than a Million Pixels; AutoChem; Virtual Machine Language; Two-Dimensional Ffowcs Williams/Hawkings Equation Solver; Full Multigrid Flow Solver; Doclet To Synthesize UML; Computing Thermal Effects of Cavitation in Cryogenic Liquids; GUI for Computational Simulation of a Propellant Mixer; Control Program for an Optical-Calibration Robot; SQL-RAMS; Distributing Data from Desktop to Hand-Held Computers; Best-Fit Conic Approximation of Spacecraft Trajectory; Improved Charge-Transfer Fluorescent Dyes; Stability-Augmentation Devices for Miniature Aircraft; Tool Measures Depths of Defects on a Case Tang Joint; Two Heat-Transfer Improvements for Gas Liquefiers; Controlling Force and Depth in Friction Stir Welding; Spill-Resistant Alkali-Metal-Vapor Dispenser; A Methodology for Quantifying Certain Design Requirements During the Design Phase; Measuring Two Key Parameters of H3 Color Centers in Diamond; Improved Compression of Wavelet-Transformed Images; NASA Interactive Forms Type Interface - NIFTI; Predicting Numbers of Problems in Development of Software; Hot-Electron Photon Counters for Detecting Terahertz Photons; Magnetic Variations Associated With Solar Flares; and Artificial Intelligence for Controlling Robotic Aircraft.

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