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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Properties of gravitationally equilibrated Yukawa systems—A molecular dynamics study

Using 2D Molecular Dynamics simulation, the equilibrium and dynamical properties of a gravitationally equilibrated Yukawa liquid are investigated. We observe that due to asymmetry introduced in one direction by gravity, several interesting features arise. For example, for a given value of coupling parameter Γ, screening parameter κ, and according to a chosen value of gravitational force g (say in y-direction), the system is seen to exhibit super-, sub- or normal diffusion. Interestingly, x-averaged density profiles, unlike a barotropic fluid, acquires sharp, free surface with scale free linear y-dependence. As can be expected for a system with macroscopic gradients, self-diffusion calculated from Green-Kubo’s formalism does not agree with that obtained from Einstein-Smoluchowski diffusion. A 2D angular-radial pair correlation function g(r, θ) clearly indicates asymmetric features induced by gravity. We observe that due to compression in y-direction, though in liquid state for all values of gravity considered, the transverse mode is found to predominant as compared to the longitudinal mode, leading to a novel Anisotropic Solid-like Yukawa liquid.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Unzipping hBN with ultrashort mid-infrared pulses

Manipulating the nanostructure of materials is critical for numerous applications in electronics, magnetics, and photonics. However, conventional methods such as lithography and laser writing require cleanroom facilities or leave residue. We describe an approach to creating atomically sharp line defects in hexagonal boron nitride (hBN) at room temperature by direct optical phonon excitation with a mid-infrared pulsed laser from free space. We term this phenomenon “unzipping” to describe the rapid formation and growth of a crack tens of nanometers wide from a point within the laser-driven region. Formation of these features is attributed to the large atomic displacement and high local bond strain produced by strongly driving the crystal at a natural resonance. This process occurs only via coherent phonon excitation and is highly sensitive to the relative orientation of the crystal axes and the laser polarization. Its cleanliness, directionality, and sharpness enable applications such as polariton cavities, phonon-wave coupling, and in situ flake cleaving.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Kelvin-Helmholtz waves in extratropical cyclones passing over mountain ranges: KH Waves in Extratropical Cyclones over Mountain Ranges

Kelvin–Helmholtz billows with horizontal scales of 3–4 km have been observed in midlatitude cyclones moving over the Italian Alps and the Oregon Cascades when the atmosphere was mostly statically stable with high amounts of shear and Ri < 0.25. In one case, data from a mobile radar located within a windward facing valley documented a layer in which the shear between down-valley flow below 1.2 km and strong upslope cross-barrier flow above was large. Several episodes of Kelvin–Helmholtz waves were observed within the shear layer. The occurrence of the waves appears to be related to the strength of the shear: when the shear attained large values, an episode of billows occurred, followed by a sharp decrease in the shear. The occurrence of large values of shear and Kelvin–Helmholtz billows over two different mountain ranges suggests that they may be important features occurring when extratropical cyclones with statically stable flow pass over mountain ranges.

58 GEOSCIENCES↗
DOE OSTI2018

Concentration Dependence of Dopant Electronic Structure in Bottom-up Graphene Nanoribbons

Bottom-up fabrication techniques enable atomically precise integration of dopant atoms into the structure of graphene nanoribbons (GNRs). Such dopants exhibit perfect alignment within GNRs and behave differently from bulk semiconductor dopants. The effect of dopant concentration on the electronic structure of GNRs, however, remains unclear despite its importance in future electronics applications. Here we use scanning tunneling microscopy and first-principles calculations to investigate the electronic structure of bottom-up synthesized N = 7 armchair GNRs featuring varying concentrations of boron dopants. First-principles calculations of freestanding GNRs predict that the inclusion of boron atoms into a GNR backbone should induce two sharp dopant states whose energy splitting varies with dopant concentration. Scanning tunneling spectroscopy experiments, however, reveal two broad dopant states with an energy splitting greater than expected. Here, this anomalous behavior results from an unusual hybridization between the dopant states and the Au(111) surface, with the dopant–surface interaction strength dictated by the dopant orbital symmetry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Two-step controllable electrochemical etching of tungsten scanning probe microscopy tips

Dynamic electrochemical etching technique is optimized to produce tungsten tips with controllable shape and radius of curvature of less than 10 nm. Nascent features such as 'dynamic electrochemical etching' and reverse biasing after 'drop-off' are utilized, and 'two-step dynamic electrochemical etching' is introduced to produce extremely sharp tips with controllable aspect ratio. Electronic current shut-off time for conventional dc 'drop-off' technique is reduced to {approx}36 ns using high speed analog electronics. Undesirable variability in tip shape, which is innate to static dc electrochemical etching, is mitigated with novel 'dynamic electrochemical etching.' Overall, we present a facile and robust approach, whereby using a novel etchant level adjustment mechanism, 30 Degree-Sign variability in cone angle and 1.5 mm controllability in cone length were achieved, while routinely producing ultra-sharp probes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

The global morphology of the solar wind interaction with comet Churyumov-Gerasimenko

The forthcoming Rosetta-Philae mission to comet 67P/Churyumov-Gerasimenko provides a novel opportunity to observe the variable nature of the solar wind interaction with a comet over an extended range of heliocentric distance. We use a simple analytical one-dimensional MHD model to estimate the sizes of the two most prominent features in the global structure of the solar wind interaction with a comet. When the heliocentric distance of the comet reaches d ≤ 1.51 AU, we expect a sharp shock to be observed, whose size would increase monotonically as the comet approaches the Sun, reaching a value ≅ 15, 000 km at perihelion (d ≅ 1.29 AU). Upstream of the shock, we expect the velocity-space distribution of the picked up cometary ions to be essentially gyrotropic. A well-defined ionopause is predicted when d ≤1.61 AU, though its size is expected to be only ≅25 km at perihelion, and it is expected to be susceptible to the 'flute' instability due to its small size. Consequently, we expect the magnetic field to penetrate all the way to the surface of the nucleus. We conclude with a brief discussion of the response of the comet's plasma environment to fast temporal variations in the solar wind.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Simultaneous metal-insulator and antiferromagnetic transitions in orthorhombic perovskite iridate Sr 0.94 Ir 0.78 O 2.68 single crystals

The orthorhombic perovskite SrIrO 3 is a semimetal, an intriguing exception in iridates where the strong spin-orbit interaction coupled with electron correlations tends to impose an insulating state. Here, we report results of our investigation of bulk single-crystal Sr 0.94 Ir 0.78 O 2.68 or Ir-deficient, orthorhombic perovskite SrIrO 3 . It retains the same crystal structure as stoichiometric SrIrO 3 but exhibits a sharp, simultaneous antiferromagnetic (AFM) and metal-insulator (MI) transition occurring in the basal-plane resistivity at 185 K. Above it, the basal-plane resistivity features an extended regime of almost linear temperature dependence up to 800 K but the strong electronic anisotropy renders an insulating behavior in the out-of-plane resistivity. The Hall resistivity undergoes an abrupt sign change and grows below 40 K, which along with the Sommerfeld constant of 20 mJ/mol K 2 suggests a multiband effect. All results including our first-principles calculations underscore a delicacy of the paramagnetic, metallic state in SrIrO 3 that is in close proximity to an AFM insulating state. The contrasting ground states in isostructural Sr 0.94 Ir 0.78 O 2.68 and SrIrO 3 illustrate a critical role of lattice distortions and Ir deficiency in rebalancing the ground state in the iridates. Finally, the concurrent AFM and MI transitions reveal a direct correlation between the magnetic transition and formation of an activation gap in the iridate, which is conspicuously absent in Sr 2 IrO 4 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Tropopause Characteristics Based on Long-Term ARM Radiosonde Data: A Fine-Scale Comparison at the Extratropical SGP Site and Arctic NSA Site

The variations in the characteristics of the tropopause are sensitive indicators for the climate system and climate change. By using Atmospheric Radiation Measurement (ARM) radiosonde data that were recorded at the extratropical Southern Great Plains (SGP) and Arctic North Slope of Alaska (NSA) sites over an 18-year period (January 2003 to December 2020), this study performs a fine-scale comparison of the climatological tropopause features between these two sites that are characterized by different climates. The static stability increases rapidly above the tropopause at both sites, indicating the widespread existence of a tropopause inversion layer. The structures of both the tropopause inversion layer and the stability transition layer are more obvious at NSA than at SGP, and the seasonal variation trends of the tropopause inversion layer and stability transition layer are distinctly different between the two sites. A fitting method was used to derive the fitted tropopause height and tropopause sharpness (λ). Although this fitting method may determine a secondary tropopause rather than the primary tropopause when multiple tropopause heights are identified on one radiosonde profile, the fitted tropopause heights generally agree well with the observed tropopause heights. Broad tropopause sharpness values (λ > 2 km) occur more frequently at SGP than at NSA, resulting in a greater average tropopause sharpness at SGP (1.0 km) than at NSA (0.6 km). Significant positive trends are exhibited by the tropopause heights over the two sites, with rates of increase of 23.7 ± 6.5 m yr ⁻1 at SGP and 28.0 ± 4.0 m yr ⁻1 at NSA during the study period.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Atomically Defined Edge-Doping of Graphene Nanoribbons for Mesoscale Electronics

The outstanding transformative potential of graphene, an infinite two-dimensional sheet of carbon atoms tightly packed into a honeycomb lattice, has been recognized mostly due to its exceptionally high electric conductivity, thermal conductivity, and tensile strength. These undeniably very desirable properties, however, represent only a very small facet of the true potential of all-sp2 carbon materials and its promise to revolutionize the field of molecular electronics. Graphene's most unusual characteristics emerge when the infinite macroscopic sheet is scaled down to nanometer dimensions. The exploration, realization, and implementation of these truly exotic magnetic and electronic properties rely on the development of innovative synthetic strategies that provide atomically precise control over the self-assembly of mesoscale objects. While traditional device architectures based on inorganic semiconductors have been fabricated using a top-down approach, we pursued a diametrically opposite strategy. Our design of a new generation of high-performance electronic materials relies on a modular bottom-up strategy. This highly multidisciplinary research program has been rooted in the synthesis of functional organic materials with precisely defined properties, their controlled assembly into hierarchical structures, and the evaluation of their performance at the molecular and the macroscopic scale. A part of this research program we have developed the chemical tools required to synthesize and to fine-tune the physical properties of graphene nanoribbons (GNR) with atomic precision. We further demonstrated that the innovative techniques and the expanded knowledge can be used to rationally tailor desired physical properties and function into nanometer-scale carbon-based electronic devices; e.g. transistors as logic gates in computing, data storage media based on electrically gated spin valves, or molecular amplifiers, all functionally integrated in atomically defined GNRs. We demonstrated the design and experimental realization of a rationally engineered graphene nanoribbon superlattice that hosts a 1D array of symmetry-protected topological states. We developed a hierarchical bottom-up fabrication strategy for graphene nanoribbons that preferentially exhibit a single heterojunction interface rather than a random statistical sequence of junctions along the ribbon. We reported the bottom-up synthesis of a series of atomically precise graphene nanoribbons featuring trigonal planar heteroatom dopants (nitrogen, oxygen, and sulfur) along the edges that induce a narrowing of the intrinsic band gap by ~0.2–0.3 eV per dopant atom. We reported the bottom-up synthesis of a graphene nanoribbon heterostructure featuring a highly tunable porphyrin quantum dot embedded at the center of a solution processable graphene nanoribbon. We reported a new technique for fabricating bottom-up graphene nanoribbon heterojunctions through a late-stage chemical transformation that results in atomically sharp heterojunction structures from a single precursor. We demonstrated the intrinsic performance enhancement of a composite material comprised of gold nanoparticles (AuNPs) embedded in a bottom-up synthesized graphene nanoribbon matrix for the electrocatalytic reduction of CO 2 . We developed a scalable, solution-based approach toward the synthesis of an exotic class of polycyclic aromatic hydrocarbons that exhibit unusual electronic and magnetic properties in the ground state. We reported the bottom-up synthesis and characterization of atomically-defined graphene nanoribbons featuring a regioregular pattern of group III dopant atoms (boron) along the backbone of the ribbon.

36 MATERIALS SCIENCE↗
DOE OSTI2022

SiGe quantum wells with oscillating Ge concentrations for quantum dot qubits

Large-scale arrays of quantum-dot spin qubits in Si/SiGe quantum wells require large or tunable energy splittings of the valley states associated with degenerate conduction band minima. Existing proposals to deterministically enhance the valley splitting rely on sharp interfaces or modifications in the quantum well barriers that can be difficult to grow. Here, we propose and demonstrate a new heterostructure, the “Wiggle Well”, whose key feature is Ge concentration oscillations inside the quantum well. Experimentally, we show that placing Ge in the quantum well does not significantly impact our ability to form and manipulate single-electron quantum dots. We further observe large and widely tunable valley splittings, from 54 to 239 μ eV. Tight-binding calculations, and the tunability of the valley splitting, indicate that these results can mainly be attributed to random concentration fluctuations that are amplified by the presence of Ge alloy in the heterostructure, as opposed to a deterministic enhancement due to the concentration oscillations. Quantitative predictions for several other heterostructures point to the Wiggle Well as a robust method for reliably enhancing the valley splitting in future qubit devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

A silicon nanocrystal tunnel field effect transistor

In this work, we demonstrate a silicon nanocrystal Field Effect Transistor (ncFET). Its operation is similar to that of a Tunnelling Field Effect Transistor (TFET) with two barriers in series. The tunnelling barriers are fabricated in very thin silicon dioxide and the channel in intrinsic polycrystalline silicon. The absence of doping eliminates the problem of achieving sharp doping profiles at the junctions, which has proven a challenge for large-scale integration and, in principle, allows scaling down the atomic level. The demonstrated ncFET features a 10{sup 4} on/off current ratio at room temperature, a low 30 pA/μm leakage current at a 0.5 V bias, an on-state current on a par with typical all-Si TFETs and bipolar operation with high symmetry. Quantum dot transport spectroscopy is used to assess the band structure and energy levels of the silicon island.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Alcove formation in dissolving cliffs driven by density inversion instability

We demonstrate conditions that give rise to cave-like features commonly found in dissolving cliffsides with a minimal two-phase physical model. Alcoves that are wider at the top and tapered at the bottom, with sharp-edged ceilings and sloping floors, are shown to develop on vertical solid surfaces dissolving in aqueous solvents. As evident from descending plumes, sufficiently large indentations evolve into alcoves as a result of the faster dissolution of the ceiling due to a solutal Rayleigh–Bénard density inversion instability. In contrast, defects of size below the boundary layer thickness set by the critical Rayleigh number smooth out, leading to stable planar interfaces. Furthermore, the ceiling recession rate and the alcove opening area evolution are shown to be given to first-order by the critical Rayleigh number. By tracking passive tracers in the fluid phase, we show that the alcoves are shaped by the detachment of the boundary layer flow and the appearance of a pinned vortex at the leading edge of the indentations. The attached boundary layer past the developing alcove is then found to lead to rounding of the other sides and the gradual sloping of the floor.

58 GEOSCIENCES↗
DOE OSTI2026

Isostructural electronic transition in MoS 2 probed by solid-state high-harmonic generation spectroscopy

Studying materials under extreme pressure in diamond anvil cells (DACs) is key to discovering emergent states of matter, yet no method currently allows the direct measurement of the electronic structure in this environment. Solid-state high-harmonic generation (sHHG) offers a unique all-optical window into the electronic structure of materials. We demonstrate sHHG spectroscopy inside a DAC by probing 2H-MoS 2 , up to 30 GPa, revealing a pressure-induced crossover of the lowest direct bandgap from the K-point to the Γ-point. This transition manifests as a sharp minimum in harmonic intensity and a 30° rotation of the sHHG polarization anisotropy, despite the absence of a structural phase change. First-principles simulations attribute these features to interference between competing excitation pathways at distinct points in the Brillouin zone. Our results establish sHHG as a sensitive probe of electronic transitions at high pressure, enabling access to quantum phenomena that evade detection by conventional techniques.

Nebgen, Bailey R. [University of California, Berke↗
DOE OSTI2012

Observation of UV-induced Auger features in catechol adsorbed on anatase TiO{sub 2} (101) single crystal surface

We have investigated the electronic structure of catechol adsorbed on the anatase TiO{sub 2} (101) surface under illumination with ultraviolet (UV) light (4.75 eV) using resonant photoemission spectroscopy. UV illumination results in the appearance of a strong Ti MVV (M refers to photoionization of 3p level and VV the Auger decay process via the valence levels) feature at a kinetic energy of 26.2 eV. This is attributed to the creation of localised states following catechol to Ti-3d excitation by the UV source. A sharp resonance attributed to excitation from Ti 3p states into these localised states is observed in constant final state spectra.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Predictions for shepherding planets in scattered light images of debris disks

Planets can affect debris disk structure by creating gaps, sharp edges, warps, and other potentially observable signatures. However, there is currently no simple way for observers to deduce a disk-shepherding planet's properties from the observed features of the disk. Here we present a single equation that relates a shepherding planet's maximum mass to the debris ring's observed width in scattered light, along with a procedure to estimate the planet's eccentricity and minimum semimajor axis. We accomplish this by performing dynamical N-body simulations of model systems containing a star, a single planet, and an exterior disk of parent bodies and dust grains to determine the resulting debris disk properties over a wide range of input parameters. We find that the relationship between planet mass and debris disk width is linear, with increasing planet mass producing broader debris rings. We apply our methods to five imaged debris rings to constrain the putative planet masses and orbits in each system. Observers can use our empirically derived equation as a guide for future direct imaging searches for planets in debris disk systems. In the fortuitous case of an imaged planet orbiting interior to an imaged disk, the planet's maximum mass can be estimated independent of atmospheric models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

SIGMA Release v1.2 - Capabilities, Enhancements and Fixes

In this report, we present details on SIGMA toolkit along with its component structure, capabilities, and feature additions in FY15, release cycles, and continuous integration process. These software processes along with updated documentation are imperative to successfully integrate and utilize in several applications including the SHARP coupled analysis toolkit for reactor core systems funded under the NEAMS DOE-NE program.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2015

Generation of brain pseudo-CTs using an undersampled, single-acquisition UTE-mDixon pulse sequence and unsupervised clustering

Purpose: MR-based pseudo-CT has an important role in MR-based radiation therapy planning and PET attenuation correction. The purpose of this study is to establish a clinically feasible approach, including image acquisition, correction, and CT formation, for pseudo-CT generation of the brain using a single-acquisition, undersampled ultrashort echo time (UTE)-mDixon pulse sequence. Methods: Nine patients were recruited for this study. For each patient, a 190-s, undersampled, single acquisition UTE-mDixon sequence of the brain was acquired (TE = 0.1, 1.5, and 2.8 ms). A novel method of retrospective trajectory correction of the free induction decay (FID) signal was performed based on point-spread functions of three external MR markers. Two-point Dixon images were reconstructed using the first and second echo data (TE = 1.5 and 2.8 ms). R2{sup ∗} images (1/T2{sup ∗}) were then estimated and were used to provide bone information. Three image features, i.e., Dixon-fat, Dixon-water, and R2{sup ∗}, were used for unsupervised clustering. Five tissue clusters, i.e., air, brain, fat, fluid, and bone, were estimated using the fuzzy c-means (FCM) algorithm. A two-step, automatic tissue-assignment approach was proposed and designed according to the prior information of the given feature space. Pseudo-CTs were generated by a voxelwise linear combination of the membership functions of the FCM. A low-dose CT was acquired for each patient and was used as the gold standard for comparison. Results: The contrast and sharpness of the FID images were improved after trajectory correction was applied. The mean of the estimated trajectory delay was 0.774 μs (max: 1.350 μs; min: 0.180 μs). The FCM-estimated centroids of different tissue types showed a distinguishable pattern for different tissues, and significant differences were found between the centroid locations of different tissue types. Pseudo-CT can provide additional skull detail and has low bias and absolute error of estimated CT numbers of voxels (−22 ± 29 HU and 130 ± 16 HU) when compared to low-dose CT. Conclusions: The MR features generated by the proposed acquisition, correction, and processing methods may provide representative clustering information and could thus be used for clinical pseudo-CT generation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Revealing the relationship between liquid fragility and medium-range order in silicate glasses

Despite decades of studies, the nature of the glass transition remains elusive. In particular, the sharpness of the dynamical arrest of a melt at the glass transition is captured by its fragility. Here, we reveal that fragility is governed by the medium-range order structure. Based on neutron-diffraction data for a series of aluminosilicate glasses, we propose a measurable structural parameter that features a strong inverse correlation with fragility, namely, the average medium-range distance (MRD). We use in-situ high-temperature neutron-scattering data to discuss the physical origin of this correlation. We argue that glasses exhibiting low MRD values present an excess of small network rings. Such rings are unstable and deform more readily with changes in temperature, which tends to increase fragility. These results reveal that the sharpness of the dynamical arrest experienced by a silicate glass at the glass transition is surprisingly encoded into the stability of rings in its network.

36 MATERIALS SCIENCE↗