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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Doubling the superconducting transition temperature of ultraclean wafer-scale aluminum nanofilms

Here, we studied the role of reduced dimensionality and disorder in the superconducting properties of wafer-scale aluminum (Al) nanofilms. This new generation of ultrathin films were grown using molecular beam epitaxy and depict normal-state sheet resistance at least 20 times lower than the quantum resistance ℎ⁡/(4⁢𝑒 2 ). Defying general expectations, the superconducting transition temperature of our films increases with decreasing Al film thickness, reaching 2.4 K for a 3.5-nm-thick Al film grown on GaAs: twice that of bulk Al (1.2 K). Surface phonon softening is shown to impact superconductivity in pure ultrathin films, offering a route for materials engineering in two dimensions.

2-dimensional systems↗
DOE OSTI2013

Data decomposition of Monte Carlo particle transport simulations via tally servers

An algorithm for decomposing large tally data in Monte Carlo particle transport simulations is developed, analyzed, and implemented in a continuous-energy Monte Carlo code, OpenMC. The algorithm is based on a non-overlapping decomposition of compute nodes into tracking processors and tally servers. The former are used to simulate the movement of particles through the domain while the latter continuously receive and update tally data. A performance model for this approach is developed, suggesting that, for a range of parameters relevant to LWR analysis, the tally server algorithm should perform with minimal overhead on contemporary supercomputers. An implementation of the algorithm in OpenMC is then tested on the Intrepid and Titan supercomputers, supporting the key predictions of the model over a wide range of parameters. We thus conclude that the tally server algorithm is a successful approach to circumventing classical on-node memory constraints en route to unprecedentedly detailed Monte Carlo reactor simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Thermodynamic Routes to Novel Metastable Nitrogen-Rich Nitrides

Compared to oxides, the nitrides are relatively unexplored, making them a promising chemical space for novel materials discovery. Of particular interest are nitrogen-rich nitrides, which often possess useful semiconducting properties for electronic and optoelectronic applications. However, such nitrogen-rich compounds are generally metastable, and the lack of a guiding theory for their synthesis has limited their exploration. Here, we review the remarkable metastability of observed nitrides, and examine the thermodynamics of how reactive nitrogen precursors can stabilize metastable nitrogen-rich compositions during materials synthesis. We map these thermodynamic strategies onto a predictive computational search, training a data-mined ionic substitution algorithm specifically for nitride discovery, which we combine with grand-canonical DFT-SCAN phase stability calculations to compute stabilizing nitrogen chemical potentials. We identify several new nitrogen-rich binary nitrides for experimental investigation, notably the transition metal nitrides Mn3N4, Cr3N4, V3N4, and Nb3N5, the main group nitride SbN, and the pernitrides FeN2, CrN2, and Cu2N2. By formulating rational thermodynamic routes to metastable compounds, we expand the search space for functional technological materials beyond equilibrium phases and compositions.

36 MATERIALS SCIENCE↗
DOE OSTI2014

High-quality II-VI films grown on amorphous substrates using tunable tetradymite templates

We demonstrate the growth of highly oriented CdSe and ZnTe films at ~300 °C on amorphous substrates such as glass and flexible polyimide using ultrathin tetradymite buffer layers composed of Sb x Bi 2-x Te 3 alloys lattice-matched to the film overgrowth. This leads to significant improvement of the crystallinity, roughness, grain size, and pit density of the II-VI overlayer along with enhancement of the optoelectronic properties. For example, photoluminescence emission is observed at ~1.74 eV for optimized CdSe films, the same as in a single crystal reference. An in-plane carrier diffusion length of ~500 nm is inferred from transient optical data. The use of tetradymite buffer layers to control II-VI compound deposition on non-crystalline substrates is a promising route for large area optoelectronic applications such as photovoltaic, light-emission, or infrared detector devices.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Step-like increase of quantum yield of 1.5 μm Er-related emission in SiO{sub 2} doped with Si nanocrystals

We investigate the excitation dependence of the efficiency of the Si nanocrystals-mediated photoluminescence from Er{sup 3+} ions embedded in a SiO{sub 2} matrix. We show that the quantum yield of this emission increases in a step-like manner with excitation energy. The subsequent thresholds of this characteristic dependence are approximately given by the sum of the Si nanocrystals bandgap energy and multiples of 0.8 eV, corresponding to the energy of the first excited state of Er{sup 3+} ions. By comparing differently prepared materials, we explicitly demonstrate that the actual values of the threshold energies and the rate of the observed increase of the external quantum yield depend on sample characteristics—the size, the optical activity and the concentration of Si nanocrystals as well Er{sup 3+} ions to Si nanocrystals concentration ratio. In that way, detailed insights into the efficient excitation of Er{sup 3+} ions are obtained. In particular, the essential role of the hot-carrier-mediated Er excitation route is established, with a possible application perspective for highly efficient future-generation photovoltaics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Temperature dependence of inverse Rashba-Edelstein effect at metallic interface

We report temperature evolution of spin-charge conversion through the inverse Rashba-Edelstein effect (IREE) in a metallic heterostructure. The IREE was induced in a Ag/Bi junction by spin pumping, dynamical spin injection from a ferromagnetic metal; nonequilibrium spin accumulation created in the Ag/Bi junction is converted into a charge current at the interface. By measuring the charge current arising from the IREE at different temperatures, we found that the spin-charge conversion efficiency is almost independent of temperature. This method offers a versatile route for probing the spin-orbit coupling at metallic interfaces under various conditions, promising further development of spin-orbit physics and spin-based technologies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Optical and electrical properties of Cu-based all oxide semi-transparent photodetector

Zero-bias operating Cu oxide-based photodetector was achieved by using large-scale available sputtering method. Cu oxide (Cu{sub 2}O or CuO) was used as p-type transparent layer to form a heterojunction by contacting n-type ZnO layer. All metal-oxide materials were employed to realize transparent device at room temperature and showed a high transparency (>75% at 600 nm) with excellent photoresponses. The structural, morphological, optical, and electrical properties of Cu oxides of CuO and Cu{sub 2}O are evaluated in depth by UV-visible spectrometer, X-ray diffraction, scanning electron microscopy, atomic force microscopy, Kelvin probe force microscopy, and Hall measurements. We may suggest a route of high-functional Cu oxide-based photoelectric devices for the applications in flexible and transparent electronics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Itinerant Magnetism in Hydride-Synthesized CaCo 12 B 6

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

diffraction↗
DOE OSTI2019

Thermal Excitation Control over Photon Emission Rate of CdSe Nanocrystals

Temperature-dependent photoluminescence lifetimes of electron-hole pairs (excitons) in CdSe nanocrystals are governed by the energetic ordering and spacing of slowly emitting, spin-forbidden "dark" exciton states and rapidly emitting "bright" states. Here, infrared pulses that are resonant with hydrocarbon surface ligand vibrational transitions are shown to offer a route to manipulate the instantaneous emission rate of CdSe nanocrystals at cryogenic temperature. Transient heating of the inorganic nanocrystal core is achieved via resonant excitation of ligand vibrations, followed by heat flow to the nanocrystal lattice. Heating of the nanocrystal core is demonstrated using transient absorption spectroscopy, which shows a time-dependent red-shift of the quantum dot electronic absorption resonances, consistent with heating. Transient heating of the nanocrystal above the bath temperature increases the instantaneous radiative rate of the nanocrystals via a combination of thermal occupation of bright states as well as phonon-assisted emission. The lifetime of this infrared pumped, fast-emitting sample condition is dictated by particle thermalization, which is multiple orders of magnitude shorter lived than the dark exciton state. In conclusion, this work demonstrates the feasibility of using heat control pulses to manipulate electronic recombination rates of excitons.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2013

Al{sup 3+} doped V{sub 2}O{sub 5} nanostructure: Synthesis and structural, morphological and optical characterization

Al{sub x}V{sub 2-x}O{sub 5}(x = 0,2mol%) nanorods were synthesized at room temperature by facile surfactant free non-aqueous route. The phase pure orthorhombic structure and nanorods-like morphology have been studied by X-ray diffraction (XRD) and High resolution scanning electron microscopy. EDXS spectrum confirms the purity and presence of Al into V{sub 2}O{sub 5} lattice. Optical absorption from DRS UV-Vis spectra showed the band gap broadening due to quantum confinement effect. The results ensure that the dopant cation (Al{sup 3+}) successfully intercalated with the host cation (V{sup 5+}) and the products are promising for electrochromic and catalytic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Bifurcation and chaos in the simple passive dynamic walking model with upper body

We present some rich new complex gaits in the simple walking model with upper body by Wisse et al. in [Robotica 22, 681 (2004)]. We first show that the stable gait found by Wisse et al. may become chaotic via period-doubling bifurcations. Such period-doubling routes to chaos exist for all parameters, such as foot mass, upper body mass, body length, hip spring stiffness, and slope angle. Then, we report three new gaits with period 3, 4, and 6; for each gait, there is also a period-doubling route to chaos. Finally, we show a practical method for finding a topological horseshoe in 3D Poincaré map, and present a rigorous verification of chaos from these gaits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

CAN INTERSTELLAR PROPENE (CH{sub 3}CHCH{sub 2}) BE FORMED VIA GAS-PHASE REACTIONS?

Propene (CH{sub 3}CHCH{sub 2}), detected in the cold core TMC-1, is a surprisingly saturated (H-rich) species for observation in such regions. In a recently proposed gas-phase formation mechanism, interstellar propene is produced from its protonated precursor C{sub 3}H{sup +}{sub 7} (CH{sub 3}CHCH{sup +}{sub 3}) via a dissociative recombination process. The precursor ion C{sub 3}H{sup +}{sub 7} is itself produced via two consecutive radiative association reactions involving H{sub 2} starting from the isomer of C{sub 3}H{sup +}{sub 3} with a linear carbon backbone (CH{sub 2}CCH{sup +}). Initial calculations showed that the radiative association reactions are efficient enough to allow the production of an abundance of propene equal to that observed. However, a combination of experiments and more refined quantum chemical ab initio calculations reported here does not corroborate the initial result. Indeed, from both of these approaches, we have learned that the radiative association reactions leading to protonated propene do not occur efficiently at interstellar temperatures due to activation energy barriers. The result is that propene cannot be produced efficiently by the suggested gas-phase synthetic route. It is still difficult to say, however, that no suitable gas-phase syntheses for propene can occur in cold cores such as TMC-1.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2007

NASA Tech Briefs, March 2007

Topics include: Advanced Systems for Monitoring Underwater Sounds; Wireless Data-Acquisition System for Testing Rocket Engines; Processing Raw HST Data With Up-to-Date Calibration Data; Mobile Collection and Automated Interpretation of EEG Data; System for Secure Integration of Aviation Data; Servomotor and Controller Having Large Dynamic Range; Digital Multicasting of Multiple Audio Streams; Translator for Optimizing Fluid-Handling Components; AIRSAR Web-Based Data Processing; Pattern Matcher for Trees Constructed From Lists; Reducing a Knowledge-Base Search Space When Data Are Missing; Ground-Based Correction of Remote-Sensing Spectral Imagery; State-Chart Autocoder; Pointing History Engine for the Spitzer Space Telescope; Low-Friction, High-Stiffness Joint for Uniaxial Load Cell; Magnet-Based System for Docking of Miniature Spacecraft; Electromechanically Actuated Valve for Controlling Flow Rate; Plumbing Fixture for a Microfluidic Cartridge; Camera Mount for a Head-Up Display; Core-Cutoff Tool; Recirculation of Laser Power in an Atomic Fountain; Simplified Generation of High-Angular-Momentum Light Beams; Imaging Spectrometer on a Chip; Interferometric Quantum-Nondemolition Single-Photon Detectors; Ring-Down Spectroscopy for Characterizing a CW Raman Laser; Complex Type-II Interband Cascade MQW Photodetectors; Single-Point Access to Data Distributed on Many Processors; Estimating Dust and Water Ice Content of the Martian Atmosphere From THEMIS Data; Computing a Stability Spectrum by Use of the HHT; Theoretical Studies of Routes to Synthesis of Tetrahedral N4; Estimation Filter for Alignment of the Spitzer Space Telescope; Antenna for Measuring Electric Fields Within the Inner Heliosphere; Improved High-Voltage Gas Isolator for Ion Thruster; and Hybrid Mobile Communication Networks for Planetary Exploration.

Source record↗
DOE OSTI2019

Inverted organic solar cells with non-clustering bathocuproine (BCP) cathode interlayers obtained by fullerene doping

Bathocuproine (BCP) is a well-studied cathode interlayer in organic photovoltaic (OPV) devices, where it for standard device configurations has demonstrated improved electron extraction as well as exciton blocking properties, leading to high device efficiencies. For inverted devices, however, BCP interlayers has shown to lead to device failure, mainly due to the clustering of BCP molecules on indium tin oxide (ITO) surfaces, which is a significant problem during scale-up of the OPV devices. In this work, we introduce C70 doped BCP thin films as cathode interlayers in inverted OPV devices. We demonstrate that the interlayer forms smooth films on ITO surfaces, resulting from the introduction of C70 molecules into the BCP film, and that these films possess both improved electron extraction as well exciton blocking properties, as evidenced by electron-only devices and photoluminescence studies, respectively. Importantly, the improved cathode interlayers leads to well-functioning large area (100 mm2) devices, showing a device yield of 100%. This is in strong contrast to inverted devices based on pure BCP layers. These results are founded by the effective suppression of BCP clustering from C70, along with the electron transport and exciton blocking properties of the two materials, which thus presents a route for its integration as an interlayer material towards up-scaled inverted OPV devices.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Fast chirality reversal of the magnetic vortex by electric current

The possibility of high-density information encoding in magnetic materials by topologically stable inhomogeneous magnetization configurations such as domain walls, skyrmions, and vortices has motivated intense research into mechanisms enabling their control and detection. While the uniform magnetization states can be efficiently controlled by electric current using magnetic multilayer structures, this approach has proven much more difficult to implement for inhomogeneous states. Here, we report direct observation of fast reversal of magnetic vortex by electric current in a simple planar structure based on a bilayer of spin Hall material Pt with a single microscopic ferromagnetic disk contacted by asymmetric electrodes. The reversal is enabled by a combination of the chiral Oersted field and spin current generated by the nonuniform current distribution in Pt. Our results provide a route for the efficient control of inhomogeneous magnetization configurations by electric current.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Strain-driven growth of GaAs(111) quantum dots with low fine structure splitting

Symmetric quantum dots (QDs) on (111)-oriented surfaces are promising candidates for generating polarization-entangled photons due to their low excitonic fine structure splitting (FSS). However, (111) QDs are difficult to grow. The conventional use of compressive strain to drive QD self-assembly fails to form 3D nanostructures on (111) surfaces. Instead, we demonstrate that (111) QDs self-assemble under tensile strain by growing GaAs QDs on an InP(111)A substrate. Tensile GaAs self-assembly produces a low density of QDs with a symmetric triangular morphology. Coherent, tensile QDs are observed without dislocations, and the QDs luminescence at room temperature. Single QD measurements reveal low FSS with a median value of 7.6 μeV, due to the high symmetry of the (111) QDs. Tensile self-assembly thus offers a simple route to symmetric (111) QDs for entangled photon emitters.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Design of AlGaN-Zn(Si,Ge)N2 quantum wells for high-efficiency ultraviolet light emitters

The effect of inserting a nm-scale layer of Zn(Si,Ge)N2 into an AlGaN quantum well structure designed for light emission in the wavelength range from 255 to 305 nm is investigated here. The enhanced confinement of the hole within the quantum well results in an enhancement of the overlap of the hole and electron wave functions, resulting in an enhancement of the radiative recombination rate. In this theoretical calculation, for emission at a 270 nm wavelength, the enhancement in the wavefunction overlap can reach a factor of 7 when compared to an AlGaN quantum well device specifically engineered for optimal emission at the identical wavelength. Increases of almost an order of magnitude in both the peak spontaneous emission intensity and the radiative recombination rate are predicted. The peak emission wavelength can be tuned from 255 to 305 nm by adjusting the width and/or the composition of the inserted layer. The proposed structures provide a route to higher efficiency ultraviolet practical light emitting diodes and lasers.

Physics↗
DOE OSTI2021

Manifestations of metastable criticality in the long-range structure of model water glasses

Abstract Much attention has been devoted to water’s metastable phase behavior, including polyamorphism (multiple amorphous solid phases), and the hypothesized liquid-liquid transition and associated critical point. However, the possible relationship between these phenomena remains incompletely understood. Using molecular dynamics simulations of the realistic TIP4P/2005 model, we found a striking signature of the liquid-liquid critical point in the structure of water glasses, manifested as a pronounced increase in long-range density fluctuations at pressures proximate to the critical pressure. By contrast, these signatures were absent in glasses of two model systems that lack a critical point. We also characterized the departure from equilibrium upon vitrification via the non-equilibrium index; water-like systems exhibited a strong pressure dependence in this metric, whereas simple liquids did not. These results reflect a surprising relationship between the metastable equilibrium phenomenon of liquid-liquid criticality and the non-equilibrium structure of glassy water, with implications for our understanding of water phase behavior and glass physics. Our calculations suggest a possible experimental route to probing the existence of the liquid-liquid transition in water and other fluids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗