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At least 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

The Effect of Thermal Reduction on the Photoluminescence and Electronic Structures of Graphene Oxides

Electronic structures of graphene oxide (GO) and hydro-thermally reduced graphene oxides (rGOs) processed at low temperatures (120–1806C) were studied using X-ray absorption near-edge structure (XANES), X-ray emission spectroscopy (XES) and resonant inelastic X-ray scattering (RIXS). C K-edge XANES spectra of rGOs reveal that thermal reduction restores C 5 C sp2 bonds and removes some of the oxygen and hydroxyl groups of GO, which initiates the evolution of carbonaceous species. The combination of C K-edge XANES and Ka XES spectra shows that the overlapping p and p* orbitals in rGOs and GO are similar to that of highly ordered pyrolytic graphite (HOPG), which has no band-gap. C Ka RIXS spectra provide evidence that thermal reduction changes the density of states (DOSs) that is generated in the p-region and/or in the gap between the p and p* levels of the GO and rGOs. Two-dimensional C Ka RIXS mapping of the heavy reduction of rGOs further confirms that the residual oxygen and/or oxygen-containing functional groups modify the p and s features, which are dispersed by the photon excitation energy. The dispersion behavior near the K point is approximately linear and differs from the parabolic-like dispersion observed in HOPG.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Optical control of charged exciton states in tungsten disulfide

A method is presented for optically preparing WS{sub 2} monolayers to luminescence from only the charged exciton (trion) state–completely suppressing the neutral exciton. When isolating the trion state, we observed changes in the Raman A{sub 1g} intensity and an enhanced feature on the low energy side of the E{sup 1}{sub 2g} peak. Photoluminescence and optical reflectivity measurements confirm the existence of the prepared trion state. This technique also prepares intermediate regimes with controlled luminescence amplitudes of the neutral and charged exciton. This effect is reversible by exposing the sample to air, indicating the change is mitigated by surface interactions with the ambient environment. This method provides a tool to modify optical emission energy and to isolate physical processes in this and other two-dimensional materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A device for the application of uniaxial strain to single crystal samples for use in synchrotron radiation experiments

We present the design, construction, and testing of a straining device compatible with many different synchrotron radiation techniques, in a wide range of experimental environments (including low temperature, high field and ultra-high vacuum). The device has been tested by X-ray diffraction on single crystal samples of quasi-one-dimensional Cs{sub 2}Mo{sub 6}Se{sub 6} and K{sub 2}Mo{sub 6}Se{sub 6}, in which microscopic strains up to a Δc/c = 0.12% ± 0.01% change in the c lattice parameters have been achieved. We have also used the device in an inelastic X-ray scattering experiment, to probe the strain-dependent speed of sound ν along the c axis. A reduction Δν/ν of up to −3.8% was obtained at a strain of Δc/c = 0.25% in K{sub 2}Mo{sub 6}Se{sub 6}.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Unraveling sources of emission heterogeneity in Silicon Vacancy color centers with cryo-cathodoluminescence microscopy

Diamond color centers have proven to be versatile quantum emitters and exquisite sensors of stress, temperature, electric and magnetic fields, and biochemical processes. Among color centers, the silicon-vacancy (SiV - ) defect exhibits high brightness, minimal phonon coupling, narrow optical linewidths, and high degrees of photon indistinguishability. Yet the creation of reliable and scalable SiV - -based color centers has been hampered by heterogeneous emission, theorized to originate from surface imperfections, crystal lattice strain, defect symmetry, or other lattice impurities. Here, we advance high-resolution cryo-electron microscopy combined with cathodolumines cence spectroscopy and 4D scanning transmission electron microscopy (STEM) to elucidate the structural sources of heterogeneity in SiV - emission from nanodiamond with sub-nanometer-scale resolution. Our diamond nanoparticles are grown directly on TEM membranes from molecular-level seedings, representing the natural formation conditions of color centers in diamond. We show that individual subcrystallites within a single nanodiamond exhibit distinct zero-phonon line (ZPL) energies and differences in brightness that can vary by 0.1 meV in energy and over 70% in brightness. These changes are correlated with the atomic-scale lattice structure. We find that ZPL blue shifts result from tensile strain, while ZPL red shifts are due to compressive strain. We also find that distinct crystallites host distinct densities of SiV - emitters and that grain boundaries impact SiV - emission significantly. Finally, we interrogate nanodiamonds as small as 40 nm in diameter and show that these diamonds exhibit no spatial change to their ZPL energy. Our work provides a foundation for atomic-scale structure-emission correlation, e.g., of single atomic defects in a range of quantum and two-dimensional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Dependence of Heat Removal Rate of Pebble-Based Rods on Inter-Pebble Matrix Fill Fraction

Carbon pebble rods are a promising candidate for use in high heat flux regions of magnetic fusion energy reactor walls. Under high (10 – 50 MW/m 2 ) heat loads, carbon pebble rods release hot pebbles from the exposed surface, carrying away heat as the pebble rod surface recedes. In this work, we show that the surface recession rate during heating can be adjusted by changing the mechanical strength of the extruded rods, modifying the heat removal rate; this is accomplished here by varying the fill fraction of the inter-pebble matrix. A three-dimensional finite element model is presented that captures many experimental observations, including the sphere temperature and the surface recession rate. The model predicts that pebble release is caused by thermally driven crack propagation through the matrix and that the matrix strength against breaking is the single most important material parameter setting the pebble release rate; this prediction is supported by experimental results.

36 MATERIALS SCIENCE↗
DOE OSTI2012

MODELING HIGH-ENERGY LIGHT CURVES OF THE PSR B1259-63/LS 2883 BINARY BASED ON 3D SPH SIMULATIONS

Temporal changes of X-ray to very high energy gamma-ray emissions from the pulsar-Be-star binary PSR B1259-63/LS 2883 are studied based on three-dimensional smoothed particle hydrodynamic simulations of pulsar wind interaction with Be-disk and wind. We focus on the periastron passage of the binary and calculate the variation of the synchrotron and inverse-Compton emissions using the simulated shock geometry and pressure distribution of the pulsar wind. The characteristic double-peaked X-ray light curve from observations is reproduced by our simulation under a dense Be-disk condition (base density {approx}10{sup -9} g cm{sup -3}). We interpret the pre- and post-periastron peaks as being due to a significant increase in the conversion efficiency from pulsar spin-down power to the shock-accelerated particle energy at orbital phases when the pulsar crosses the disk before periastron passage, and when the pulsar wind creates a cavity in the disk gas after periastron passage, respectively. On the contrary, in the model TeV light curve, which also shows a double-peak feature, the first peak appears around the periastron phase. The possible effects of cooling processes on the TeV light curve are briefly discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

THE COSMIC-RAY INTENSITY NEAR THE ARCHEAN EARTH

We employ three-dimensional state-of-the-art magnetohydrodynamic models of the early solar wind and heliosphere and a two-dimensional model for cosmic-ray transport to investigate the cosmic-ray spectrum and flux near the Archean Earth. We assess how sensitive the cosmic-ray spectrum is to changes in the sunspot placement and magnetic field strength, the large-scale dipole magnetic field strength, the wind ram pressure, and the Sun's rotation period. Overall, our results confirm earlier work that suggested the Archean Earth would have experienced a greatly reduced cosmic-ray flux than is the case today. The cosmic-ray reduction for the early Sun is mainly due to the shorter solar rotation period and tighter winding of the Parker spiral, and to the different surface distribution of the more active solar magnetic field. These effects lead to a global reduction of the cosmic-ray flux at 1 AU by up to two orders of magnitude or more. Variations in the sunspot magnetic field have more effect on the flux than variations in the dipole field component. The wind ram pressure affects the cosmic-ray flux through its influence on the size of the heliosphere via the pressure balance with the ambient interstellar medium. Variations in the interstellar medium pressure experienced by the solar system in orbit through the Galaxy could lead to order of magnitude changes in the cosmic-ray flux at Earth on timescales of a few million years.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Fermi surface topology and magnetotransport properties of superconducting Pd 3 Bi 2 Se 2

Pd 3 Bi 2 Se 2 is a rare realization of a superconducting metal with a non-zero topological invariant. Here, in this study, we report the growth of high-quality single crystals of layered Pd 3 Bi 2 Se 2 with a superconducting transition at T c ≈ 0.80 K and upper critical fields of ~10 mT and ~5 mT for the in plane and out-of-plane directions, respectively. Our density functional theory (DFT) calculations reveal three pairs of doubly degenerate bands crossing the Fermi level all displaying clear three dimensional dispersion consistent with the overall low electronic anisotropy (<2). The multiband electronic nature of Pd 3 Bi 2 Se 2 is evident in magneto-transport measurements, yielding a sign changing Hall resistivity at low temperatures. The magnetoresistance is non-saturating and follows Kohler’s scaling rule. We interpret the magneto-transport data in terms of open orbits that are revealed in the DFT calculated Fermi surface. de Haas-van Alphen (dHvA) oscillation measurements using torque magnetometry on single crystals yield four frequencies for out-of-plane fields: F α = (150 ± 26) T, F β = (293 ± 10) T, F γ = (375 ± 20) T and F η = (1017 ± 12) T, with the low frequency dominating the spectrum. Through the measurement of angular dependent dHvA oscillations and DFT calculations we identify the F α frequency with an approximately ellipsoidal electron pocket centered on the L 2 point of the Brillouin zone. Lifshitz-Kosevich analysis of the dHvA oscillations reveals a small cyclotron effective mass m* = (0.11 ± 0.02)m 0 and a nontrivial Berry phase for the dominant orbit. The presence of nontrivial topology in a bulk superconductor positions Pd 3 Bi 2 Se 2 as a potential candidate for exploring topological superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Nanowire growth by an electron beam induced massive phase transformation

Tungsten trioxide nanowires of a high aspect ratio have been synthesized in-situ in a TEM under an electron beam of current density 14A/cm² due to a massive polymorphic reaction. Sol-gel processed pseudocubic phase nanocrystals of tungsten trioxide were seen to rapidly transform to one dimensional monoclinic phase configurations, and this reaction was independent of the substrate on which the material was deposited. The mechanism of the self-catalyzed polymorphic transition and accompanying radical shape change is a typical characteristic of metastable to stable phase transformations in nanostructured polymorphic metal oxides. A heuristic model is used to confirm the metastable to stable growth mechanism. The findings are important to the control electron beam deposition of nanowires for functional applications starting from colloidal precursors.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Functional Magnon Network Blocks Based on Structures with Translational Symmetry Violation

We have studied the properties of spin-wave excitations in a structure that is a junction of two regular magnon waveguides. The proposed structure enables the transmission of spin-wave signals in an irregular structure in the propagation mode of a surface magnetostatic wave. Using the method of micromagnetic simulation, the characteristics of the wave process have been calculated when changing the structure parameters, magnitude and direction of a magnetization field. It is shown that a system with translational symmetry violation can be used to transmit a signal in three-dimensional configurations of magnon networks.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Environmental, Transient, Three-Dimensional, Hydrothermal, Mass Transport Code - FLESCOT

The purpose of the project was to modify and apply the transient, three-dimensional FLESCOT code to be able to effectively simulate cesium behavior in Fukushima lakes/dam reservoirs, river mouths, and coastal areas. The ultimate objective of the FLESCOT simulation is to predict future changes of cesium accumulation in Fukushima area reservoirs and costal water. These evaluation results will assist ongoing and future environmental remediation activities and policies in a systematic and comprehensive manner.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2017

Modeling the influence of nozzle-generated turbulence on diesel sprays

The physical mechanisms governing spray breakup in direct injection engines, such as aerodynamic induced instabilities and nozzle-generated cavitation and turbulence, are not well understood due to the experimental and computational limitations in resolving these processes. Recent x-ray and visible extinction measurements have been con-ducted with a targeted interest in the spray formation region in order to characterize the distribution of droplet sizes throughout the spray. Detailed analysis of these measurements shows promise of yielding insight into likely mechanisms governing atomization, which can inform the improvement of spray models for engine computational fluid dynamic (CFD) codes. In order to investigate potential atomization mechanisms, we employ a joint experimental and computational approach to characterize the structure of the spray formation region using the Engine Combustion Network Spray D injector. X-ray tomography, radiography and ultra-small angle x-ray scattering measurements conducted at the Advanced Photon Source at Argonne National Laboratory quantify the injector geometry, liquid fuel mass and Sauter mean diameter (SMD) distributions under non-vaporizing conditions. Diffused back-illumination imaging measurements, conducted at the Georgia Institute of Technology, characterize the asymmetry of the spray structure. The selected range of injection pressures (50 – 150 MPa) and ambient densities (1.2 – 22.8 kg/m3) allow for the influence of aerodynamic forces on the spray to be studied in a controlled and systematic manner, while isolating the atomization process from the effects of vaporization. In comparison to high ambient density conditions, the spray is observed to be more asymmetric at low ambient density conditions. Although several mechanisms may cause asymmetries in the nozzle exit flow conditions and ultimately the spray distribution, irregularities in the internal nozzle geometry were identified, suggesting an increased sensitivity of the spray structure to internal nozzle surface finish imperfections at such conditions. The presence of these asymmetries may influence the ability to interpret line-of-sight measurements and their derived SMD values and trends from a single viewing angle of the spray. With this consideration in mind, the measured local sensitivities to ambient density suggest that for ambient densities less than 2.4 kg/m3, aerodynamic effects are likely suppressed, allowing the influence of turbulent-induced breakup to be isolated. In concert with the experimental measurements, we utilize three-dimensional, CFD Lagrangian-Eulerian spray simulations in CONVERGE to evaluate the details of the predicted spray structure. In particular, we compare measured and predicted sensitivities of the SMD distribution to changes in injection and ambient conditions from three different atomization models, namely Kelvin Helmholtz (KH), KH Aerodynamics Cavitation Turbulence (KH-ACT), and the newly developed KH-Faeth hybrid model. While none of the existing hybrid spray models were able to replicate the experimentally observed sensitivities, it was found that the scales characterizing the KH-Faeth model show promise of capturing the experimentally observed trends if the effects of secondary droplet breakup are neglected. These results inform recommendations for future experiments and computational studies that can guide the development of an improved spray breakup model.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Spin dynamics of the generalized quantum spin compass chain

Here we calculate the dynamical spin structure factor of the generalized spin-1/2 compass spin chain using the density matrix renormalization group. The model, also known as the twisted Kitaev spin chain, was recently proposed to be relevant for the description of the spin chain compound CoNb 2 O 6 . It features bond-dependent interactions and interpolates between an Ising chain and a one-dimensional variant of Kitaev's honeycomb spin model. The structure factor, in turn, is found to interpolate from gapped and nondispersive in the Ising limit to gapless with nontrivial continua in the Kitaev limit. In particular, the component of the structure factor perpendicular to the Ising directions changes abruptly at the Kitaev point into a dispersionless continuum due to the emergence of an extensive ground-state degeneracy. We show this continuum is consistent with analytical Jordan-Wigner results. We also discuss implications for future inelastic scattering experiments and applications to materials, particularly CoNb 2 O 6 .

1-dimensional spin chains↗
DOE OSTI2015

A moist Boussinesq shallow water equations set for testing atmospheric models

The shallow water equations have long been used as an initial test for numerical methods applied to atmospheric models with the test suite of Williamson et al. being used extensively for validating new schemes and assessing their accuracy. However the lack of physics forcing within this simplified framework often requires numerical techniques to be reworked when applied to fully three dimensional models. In this paper a novel two-dimensional shallow water equations system that retains moist processes is derived. This system is derived from three-dimensional Boussinesq approximation of the hydrostatic Euler equations where, unlike the classical shallow water set, we allow the density to vary slightly with temperature. This results in extra (or buoyancy) terms for the momentum equations, through which a two-way moist-physics dynamics feedback is achieved. The temperature and moisture variables are advected as separate tracers with sources that interact with the mean-flow through a simplified yet realistic bulk moist-thermodynamic phase-change model. This moist shallow water system provides a unique tool to assess the usually complex and highly non-linear dynamics–physics interactions in atmospheric models in a simple yet realistic way. The full non-linear shallow water equations are solved numerically on several case studies and the results suggest quite realistic interaction between the dynamics and physics and in particular the generation of cloud and rain. - Highlights: • Novel shallow water equations which retains moist processes are derived from the three-dimensional hydrostatic Boussinesq equations. • The new shallow water set can be seen as a more general one, where the classical equations are a special case of these equations. • This moist shallow water system naturally allows a feedback mechanism from the moist physics increments to the momentum via buoyancy. • Like full models, temperature and moistures are advected as tracers that interact through a simplified yet realistic phase-change model. • This model is a unique tool to test numerical methods for atmospheric models, and physics–dynamics coupling, in a very realistic and simple way.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Two distinctive regimes in the charge transport of a magnetic topological ultra thin film

Abstract The effect of the magnetic impurities on the charge transport in a magnetic topological ultra-thin film (MTF) is analytically investigated by applying the semi-classical Boltzmann framework through a modified relaxation-time approximation. Our results for the relaxation time of electrons as well as the charge conductivity of the system exhibit two distinct regimes of transport. We show that the generated charge current in a MTF is always dissipative and anisotropic when both conduction bands are involved in the charge transport. The magnetic impurities induce a chirality selection rule for the transitions of electrons which can be altered by changing the orientation of the magnetic impurities. On the other hand, when a single conduction band participates in the charge transport, the resistivity is isotropic and can be entirely suppressed due to the corresponding chirality selection rule. Our findings propose a method to determine an onset thickness at which a crossover from a three-dimensional magnetic topological insulator to a (two-dimensional) MTF occurs.

Sabzalipour, Amir (ORCID:0000000195830880)↗
DOE OSTI2018

Modeling groundwater/surface-water interactions in an Alpine valley (the Aosta Plain, NW Italy): the effect of groundwater abstraction on surface-water resources

A groundwater flow model of the Alpine valley aquifer in the Aosta Plain (NW Italy) showed that well pumping can induce river streamflow depletions as a function of well location. Analysis of the water budget showed that ∼80% of the water pumped during 2 years by a selected well in the downstream area comes from the baseflow of the main river discharge. Alluvial aquifers hosted in Alpine valleys fall within a particular hydrogeological context where groundwater/surface-water relationships change from upstream to downstream as well as seasonally. A transient groundwater model using MODFLOW2005 and the Streamflow-Routing (SFR2) Package is here presented, aimed at investigating water exchanges between the main regional river (Dora Baltea River, a left-hand tributary of the Po River), its tributaries and the underlying shallow aquifer, which is affected by seasonal oscillations. The three-dimensional distribution of the hydraulic conductivity of the aquifer was obtained by means of a specific coding system within the database TANGRAM. Both head and flux targets were used to perform the model calibration using PEST. Results showed that the fluctuations of the water table play an important role in groundwater/surface-water interconnections. In upstream areas, groundwater is recharged by water leaking through the riverbed and the well abstraction component of the water budget changes as a function of the hydraulic conditions of the aquifer. In downstream areas, groundwater is drained by the river and most of the water pumped by wells comes from the base flow component of the river discharge.

58 GEOSCIENCES↗
DOE OSTI2019

Buckling of Two-Dimensional Covalent Organic Frameworks under Thermal Stress

Two-dimensional covalent organic frameworks (2D COFs) are periodic, permanently porous, and lightweight solids that are polymerized from topologically designed monomers. The predictable design and structural modularity of these materials make them promising candidates for applications including catalysis, environmental remediation, chemical separations, and organic electronics, many of which will require stability to mechanical and thermal stress. Based on their reinforced structures and high degradation temperatures, as determined by thermal gravimetric analysis (TGA), many reports have claimed that COFs have excellent thermal stability. However, their stability to heat and pressure has not been probed using methods that report on structural changes rather than the loss of volatile compounds. Here, we explore two structurally analogous 2D COFs with different polymerization chemistries using in operando X-ray diffraction (XRD), which demonstrates the loss of crystallinity at lower temperatures than the degradation temperatures measured by TGA. Density functional theory calculations suggest that an asymmetric buckling of the COF lattice is responsible for the observed loss of crystallinity. In addition to their thermal stability, XRD of the 2D COFs under gas pressures up to 100 bar showed no loss in crystallinity or structural changes, indicating that these materials are robust to mechanical stress by applied pressure. We expect that these results will encourage further exploration of COF stability as a function of framework design and isolated form, which will guide the design of frameworks that withstand demanding application-relevant conditions.

Evans, Austin↗