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At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Structural Studies of Alloyed and Nanoparticle Transition Metal Dichalcogenides by Selenium-77 Solid-State Nuclear Magnetic Resonance Spectroscopy

Layered transition metal dichalcogenides (TMDCs) such as MoS 2 , MoSe 2 , and WSe 2 are under intense investigation because they are atomically thin semiconductors with photophysical properties that can be tuned by changing their composition or morphology. Mechanochemical processing has been proposed as a method to obtain alloyed TMDCs in the series Mo 1–x W x S y Se 2–y (x = 0–1; y = 0–2). However, elucidating the chemical transformations occurring at the atomic scale following mechanochemical processing can be challenging because the products are often amorphous or microcrystalline. To address this challenge, we probe TMDC mixing and alloying by using a combination of powder X-ray diffraction, Raman spectroscopy, diffuse reflectance spectroscopy, 77 Se solid-state nuclear magnetic resonance (SSNMR) spectroscopy, and planewave density functional theory (DFT) calculations. The nature of the milling material and reaction atmosphere are shown to be essential factors in limiting the formation of undesired oxide byproducts. We demonstrate acquisition of 77 Se SSNMR spectra using different combinations of Carr-Purcell Meiboom-Gill acquisition (CPMG) pulse sequences, magic angle spinning (MAS), and MAS dynamic nuclear polarization. Further, the combination of SSNMR with the other characterization methods clearly demonstrates that high energy impact ball milling induces molecular level alloying of Mo, W and chalcogen atoms in the family Mo 1–x W x S y Se 2–y . Gauge including projector augmented wave DFT calculations yield accurate 77 Se chemical shift (CS) tensor components. 77 Se SSNMR spectroscopy was also applied to study the structure of WSe 2 nanocrystals intercalated with ethylenediamine. The intercalated WSe 2 nanocrystals exhibit a more positive isotropic 77 Se CS as compared to bulk WSe 2 , however, the 77 Se CS anisotropy is the same, confirming the WSe 2 layers have a similar structure as in their bulk counterparts.

36 MATERIALS SCIENCE↗
NASA NTRS2010

Science Results From The ARCADE Open-Aperture Cryogenic Balloon Payload

The Absolute Radiometer for Cosmology, Astrophysics, and Diffuse Emission (ARCADE) is a balloon-borne instrument to measure the frequency spectrum of the cosmic microwave background and diffuse Galactic foregrounds at centimeter wavelengths. ARCADE greatly reduces measurement uncertainties compared to previous balloon-borne or ground-based instrument using a double-nulled design that features fully cryogenic optics with no windows between the atmosphere and the 2.7 K instrument. A four-hour flight in 2006 achieved sensitivity comparable to the COBE/FIRAS satellite measurement while providing new insights for emission ranging from spinning dust in the interstellar medium to an unexpectedly bright extragalactic radio background. I will discuss scientific results from the ARCADE program and implications of the ARCADE cold optics for millimeter and sub-mm astronomy.

Kogut, Alan J.↗
DOE OSTI2022

Magnetic structure and exchange interactions in the Heisenberg pyrochlore antiferromagnet Gd 2 Pt 2 O 7

In this report the Heisenberg pyrochlore antiferromagnet Gd 2 Pt 2 O 7 is one of a series of gadolinium pyrochlore compounds with a variety of B-site cations. Despite the expected simplicity of a spin-only Gd 3+ Heisenberg interaction model, the gadolinium pyrochlore series exhibits various complex magnetic ground states at low temperature. Gd 2 Pt 2 O 7 displays the highest temperature magnetic order of the series with $T_N$=1.6 K, which has been attributed to enhanced superexchange pathways facilitated by empty $5d$ $e_g$ Pt orbitals. In this study, we use various neutron scattering techniques on an isotopically enriched polycrystalline 160 Gd 2 Pt 2 O 7 sample to examine the magnetic structure and spin-wave excitation spectrum below $T_N$ in order to extract the dominant exchange interactions. We find that the ground-state magnetic structure is the Palmer-Chalker state previously seen in Gd 2 Sn 2 O 7 with an associated gapped excitation spectrum consistent with enhanced exchange interactions between further near-neighbor Gd 3+ ions. We confirm this exchange model with analysis of the magnetic diffuse scattering in the paramagnetic regime using polarized neutrons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Intermediate scattering functions of a rigid body monoclonal antibody protein in solution studied by dissipative particle dynamic simulation

In the past decade, there was increased research interest in studying internal motions of flexible proteins in solution using Neutron Spin Echo (NSE) as NSE can simultaneously probe the dynamics at the length and time scales comparable to protein domain motions. However, the collective intermediate scattering function (ISF) measured by NSE has the contributions from translational, rotational, and internal motions, which are rather complicated to be separated. Widely used NSE theories to interpret experimental data usually assume that the translational and rotational motions of a rigid particle are decoupled and independent to each other. To evaluate the accuracy of this approximation for monoclonal antibody (mAb) proteins in solution, dissipative particle dynamic computer simulation is used here to simulate a rigid-body mAb for up to about 200 ns. The total ISF together with the ISFs due to only the translational and rotational motions as well as their corresponding effective diffusion coefficients is calculated. The aforementioned approximation introduces appreciable errors to the calculated effective diffusion coefficients and the ISFs. For the effective diffusion coefficient, the error introduced by this approximation can be as large as about 10% even though the overall agreement is considered reasonable. Thus, we need to be cautious when interpreting the data with a small signal change. In addition, the accuracy of the calculated ISFs due to the finite computer simulation time is also discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1976

Planetary spin period acceleration of particles in the Jovian magnetosphere

A four-step mechanism is proposed for the acceleration of energetic protons and relativistic electrons in Jupiter's magnetosphere. According to this mechanism, photoelectrons and ions from the Jovian ionosphere are: (1) ejected along magnetic-field lines toward the equator by the centrifugal force of corotation; (2) accelerated by magnetic-field annihiliation in the magnetotail, which process is modulated at Jupiter's rotational frequency; (3) trapped on closed field lines in the reconnection process, convected inward toward Jupiter from the merging region, and subjected to adiabatic compression; and (4) diffused inward by the conventional radial-diffusion process through a violation of the third adiabatic invariant. It is shown that the proposed mechanism produces magnetic moments much larger than those available from inward diffusion of solar-wind particles or motional emf acceleration at the Galilean satellites, provides a natural explanation for the 10-hr periodicity of the energetic particle fluxes observed inside the magnetosphere by the Pioneer spacecraft, and also produces a 10-hr periodicity in the energetic particle flux from the magnetosphere into interplanetary space in such a way that the phase of interplanetary flux variations is locked to the rotational phase of Jupiter

Carbary, J. F.↗
DOE OSTI2020

Effect of Anisotropic Confinement on Electronic Structure and Dynamics of Band Edge Excitons in Inorganic Perovskite Nanowires

Inorganic lead halide perovskite nanostructures show promise as the active layers in photovoltaics, light emitting diodes, and other optoelectronic devices. They are robust in the presence of oxygen and water, and the electronic structure and dynamics of these nanostructures can be tuned through quantum confinement. Here we create aligned bundles of CsPbBr3 nanowires with widths resulting in quantum confinement of the electronic wave functions and subject them to ultrafast microscopy. We directly image rapid one-dimensional exciton diffusion along the nanowires, and we measure an exciton trap density of roughly one per nanowire. Using transient absorption microscopy, we observe a polarization-dependent splitting of the band edge exciton line, and from the polarized fluorescence of nanowires in solution, we determine that the exciton transition dipole moments are anisotropic in strength. Furthermore, our observations are consistent with a model in which splitting is driven by shape anisotropy in conjunction with long-range exchange.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Probing itinerant carrier dynamics at the diamond surface using single nitrogen vacancy centers

Color centers in diamond are widely explored for applications in quantum sensing, computing, and networking. Their optical, spin, and charge properties have extensively been studied, while their interactions with itinerant carriers are relatively unexplored. Here, we show that NV centers situated 10 ± 5 nm of the diamond surface can be converted to the neutral charge state via hole capture. By measuring the hole capture rate, we extract the capture cross section, which is suppressed by proximity to the diamond surface. The distance dependence is consistent with a carrier diffusion model, indicating that the itinerant carrier lifetime can be long, even at the diamond surface. Measuring dynamics of near-surface NV centers offers a tool for characterizing the diamond surface and investigating charge transport in diamond devices.

Physics↗
DOE OSTI2021

Hyperstoichiometric Uranium Dioxides: Rapid Synthesis and Irradiation-Induced Structural Changes

Uranium dioxide (UO 2 ), the primary fuel for commercial nuclear reactors, incorporates excess oxygen forming a series of hyperstoichiometric oxides. Thin layers of these oxides, such as UO 2.12 , form readily on the fuel surface and influence its properties, performance, and potentially geologic disposal. This work reports a rapid and straightforward combustion process in uranyl nitrate–glycine–water solutions to prepare UO 2.12 nanomaterials and thin films. We also report on the investigation of the structural changes induced in the material by irradiation. Despite the simple processing aspects, the combustion synthesis of UO 2.12 has a sophisticated chemical mechanism involving several exothermic steps. Raman spectroscopy and single-crystal X-ray diffraction (XRD) measurements reveal the formation of a complex compound containing the uranyl moiety, glycine, H 2 O, and NO 3 – groups in reactive solutions and dried combustion precursors. Combustion diagnostic methods, gas-phase mass spectroscopy, differential scanning calorimetry (DSC), and extracted activation energies from DSC measurements show that the rate-limiting step of the process is the reaction of ammonia with nitrogen oxides formed from the decomposition of glycine and uranyl nitrate, respectively. However, the exothermic decomposition of the complex compound determines the maximum temperature of the process. In situ transmission electron microscopy (TEM) imaging and electron diffraction measurements show that the decomposition of the complex compound directly produces UO 2 . The incorporation of oxygen at the cooling stage of the combustion process is responsible for the formation of UO 2.12 . Spin coating of the solutions and brief annealing at 670 K allow the deposition of uniform films of UO 2.12 with thicknesses up to 300 nm on an aluminum substrate. Irradiation of films with Ar 2+ ions (1.7 MeV energy, a fluence of up to 1 × 10 17 ions/cm 2 ) shows unusual defect-simulated grain growth and enhanced chemical mixing of UO 2.12 with the substrate due to the high uranium ion diffusion in films. As a result, the method described in this work allows the preparation of actinide oxide targets for fundamental nuclear science research and studies associated with stockpile stewardship.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Hole Polaron Transport in Bismuth Vanadate BiVO 4 from Hybrid Density Functional Theory

In this paper, we address the chemical character and the mobility of hole polarons in BiVO 4 (BVO). Two distinct structures for hole polarons in BVO have been reported in the literature to date. “Standard” hybrid density functional theory (DFT) calculations have predicted hole polarons to be (BiO 8 ) dodecahedron-centered polarons, while Hubbard U-DFT (DFT + U) calculations have predicted single oxygen atom-centered polarons. Resolving these contrasting findings is critical to validate theory in materials research. We investigated the structure of hole polarons in BVO using hybrid DFT with varying fractions (α) of the exact exchange interaction that enters hybrid functionals. For values of the fraction α, from α = 0.25 to α = 0.45, we obtained both structures, the h + (BiO 8 ) hole structure and the h + (O) hole structure. For the smaller values of α, the h + (BiO 8 ) structure is lower in energy, while for the larger values of α, the h+(O) structure is more stable. The piece-wise linearity of DFT energies E(q) with respect to a point defect charge q is maintained satisfactorily in all cases, although the deviation is the smallest for hybrid DFT with a small exact exchange fraction. For α = 0.25, we determined the diffusivity of h + (BiO 8 ) holes from the Marcus/Holstein two-state model. The activation barrier for Bi-to-Bi hops (ΔG # ~76 meV) and mobility (μ ~0.029 cm2 V –1 s –1 ) are found to be in close agreement with the published THz experimental data (ΔG # ~90 meV and μ exp ~0.02 cm2 V –1 s –1 , respectively). In h + (BiO 8 ) structures, nearly 25% of the hole charge and unpaired spin reside on the Bi atom and the rest is divided among the eight O atoms. The hole is best described as a Bi-centered hole, rather than a Bi 6s hole. In contrast, in h + (O) structures, about 75% of the unpaired spin population resides on the O atom. These findings suggest that if one wishes to resolve this theoretical dichotomy, there remains a need for further experimental characterization of hole polarons in BVO with techniques that could identify the oxidation state of Bi and O atoms in operando conditions and help validate theoretical results of structure and transport.

14 SOLAR ENERGY↗
NASA NTRS1980

The Penrose Photoproduction Scenario for NGC 4151 /PCS-SSC/ - A black hole gamma-ray emission mechanism for active galactic nuclei and Seyfert galaxies

On the basis of general arguments, it has been suggested (Bignami et al., 1979) that a steepening of the spectrum between X-ray and gamma-ray energies may be a general, gamma-ray characteristic of Seyfert galaxies, if the diffuse gamma-ray spectrum is considered to be a superposition of unresolved contributions, from one or more classes of extragalactic objects. It is shown that the above suggestion can be given a consistent theoretical interpretation in the context of the Penrose Photoproduction Scenario (PCS-SSC). Specifically in the case of NGC 4151, the dominant process will be shown to be Penrose Compton Scattering PCS in the ergosphere of a massive, central, rapidly spinning Kerr black hole, assumed in its nucleus. It is assumed that PCS gamma-ray induced electron-position, Synchrotron-Self-Compton processes 'evolve' as the dominant source of nonthermal X-rays.

Leiter, D.↗
NASA NTRS1993

Theoretical calculations on the electron absorption spectra of selected Polycyclic Aromatic Hydrocarbons (PAH) and derivatives

As a theoretical component of the joint effort with the laboratory of Dr. Lou Allamandola to search for potential candidates for interstellar organic carbon compound that are responsible for the visible diffuse interstellar absorption bands (DIB's), quantum mechanical calculations were performed on the electron absorption spectra of selected polycyclic aromatic hydrocarbons (PAH) and derivatives. In the completed project, 15 different species of naphthalene, its hydrogen abstraction and addition derivatives, and corresponding cations and anions were studied. Using semiempirical quantum mechanical method INDO/S, the ground electronic state of each species was evaluated with restricted Hartree-Fock scheme and limited configuration interaction. The lowest energy spin state for each species was used for electron absorption calculations. Results indicate that these calculations are accurate enough to reproduce the spectra of naphthalene cation and anion observed in neon matrix. The spectral pattern of the hydrogen abstraction and addition derivatives predicted based on these results indicate that the electron configuration of the pi orbitals of these species is the dominant determinant. A combined list of 19 absorptions calculated from 4500 A to 10,400 A were compiled and suggested as potential candidates that are relevant for the DIB's absorptions. Continued studies on pyrene and derivatives revealed the ground state symmetries and multiplicities of its neutral, anionic, and cationic species. Spectral calculations show that the cation (B(sub 3g)-2) and the anion (A(sub u)-2) are more likely to have low energy absorptions in the regions between 10 kK and 20 kK, similar to naphthalene. These absorptions, together with those to be determined from the hydrogen abstraction and addition derivatives of pyrene, can be used to provide additional candidates and suggest experimental work in the search for interstellar compounds that are responsible for DIB's.

Du, Ping↗
DOE OSTI2025

Advancing simulations of coupled electron and phonon nonequilibrium dynamics using adaptive and multirate time integration

Electronic structure calculations in the time domain provide a deeper understanding of nonequilibrium dynamics in materials. The real-time Boltzmann equation (rt-BTE), used in conjunction with accurate interactions computed from first principles, has enabled reliable predictions of coupled electron and lattice dynamics. However, the timescales and system sizes accessible with this approach are still limited, with two main challenges being the different timescales of electron and phonon interactions and the cost of computing collision integrals. As a result, only a few examples of these calculations exist, mainly for two-dimensional (2D) materials. Here we leverage adaptive and multirate time integration methods to achieve a major step forward in solving the coupled rt-BTEs for electrons and phonons. Relative to conventional (non-adaptive) time-stepping, our approach achieves a 10x speedup for a target accuracy, or greater accuracy by 3–6 orders of magnitude for the same computational cost, enabling efficient calculations in both 2D and bulk materials. This efficiency is showcased by computing the coupled electron and lattice dynamics in graphene up to ~100 ps, as well as modeling ultrafast lattice dynamics and thermal diffuse scattering maps in bulk materials (silicon and gallium arsenide). In addition to improved efficiency, our adaptive method can resolve the characteristic rates of different physical processes, thus naturally bridging different timescales. This enables simulations of longer timescales and provides a framework for modeling multiscale dynamics of coupled degrees of freedom in matter. Our work opens new opportunities for quantitative studies of nonequilibrium physics in materials, including driven lattice dynamics with phonons coupled to electrons, spin, and other degrees of freedom.

Yao, Jia [California Institute of Technology (CalT↗
DOE OSTI2024

Electron and muon dynamics in neutron stars beyond chemical equilibrium

A neutron star harbors $\mathcal{O}$(10 56 ) electrons in its core, and almost the same number of muons, with muon decay prohibited by Pauli blocking. However, as macroscopic properties of the star such as its mass, rotational velocity, or magnetic field evolve over time, the equilibrium lepton abundances (dictated by the weak interactions) change as well. Scenarios where this can happen include spin-down, accretion, magnetic field decay, and tidal deformation. Here, we discuss the mechanisms by which a star disrupted in one of these ways re-establishes lepton chemical equilibrium. In most cases, the dominant processes are out-of-equilibrium Urca reactions, the rates of which we compute for the first time. If, however, the equilibrium muon abundance decreases, while the equilibrium electron abundance increases (or decreases less than the equilibrium muon abundance), outward diffusion of muons plays a crucial role as well. This is true in particular for stars older than about 10 4 yrs whose core has cooled to ≲ 20 keV. The muons decay in a region where Pauli blocking is lifted, and we argue that these decays lead to a flux of Script $\mathcal{O}$(10 MeV) neutrinos. Realistically, however, this flux will remain undetectable for the foreseeable future.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Probing soft X-ray induced photoreduction of a model Mn-complex at cryogenic conditions

Soft X-ray absorption spectroscopy of first row transition elements at their respective L -edges provides important information about the oxidation and spin states of the metal centers. However, the associated sample damage in radiation-sensitive samples substantially alters the electronic and chemical structures of redox-active metal centers. Here, we measure the soft X-ray spectrum of the model Mn III (acac) 3 complex containing a redox-active Mn III metal center in an octahedral environment with a superconducting transition-edge sensor detector. To reduce the secondary damage resulting primarily from the diffusion of radicals and electrons, the spectra are collected at 30 K and 80 K on solid samples. Starting from the first scan, we detect the contribution of X-ray induced sample damage leading to a change in the Mn II intensity. However, at low temperatures, particularly at 30 K, we do not observe a gradual increase in the radiation damage with successive scans with the X-ray beam at the same spot. At our estimated dose of 90 kGy, we find 62% of Mn III (acac) 3 is still intact at 30 K. However, at room temperature, we see a gradual increase in radiation damage with increasing numbers of scans at the same spot, which is consistent with the possibility of increased diffusion rates of secondary radicals and electrons as noted in other studies.

L-edge spectroscopy↗
NASA NTRS1995

Orientation and velocity dependence of the nonequilibrium partition coefficient

Monte Carlo simulations based on a Spin-1 Ising Model for binary alloys have been used to investigate the non-equilibrium partition coefficient (k(sub neq)) as a function of solid-liquid interface velocity and orientation. In simulations of Si with a second component k(sub neq) is greater in the [111] direction than the [100] direction in agreement with experimental results reported by Azlz et al. The simulated partition coefficient scales with the square of the step velocity divided by the diffusion coefficient of the secondary component in the liquid.

Beatty, K. M.↗
NASA NTRS1992

Subsurface emissions from Mercury - VLA radio observations at 2 and 6 centimeters

Radio observations of Mercury made with the VLA; once in 1986, and on two dates in February of 1988 are presented. These observations are the first to spatially map both hot regions associated with the theoretical hot poles. These 'hot poles' are separated by 180 deg and are a result of the unusual diurnal heating from Mercury's 3/2 spin-orbit resonance and eccentric orbit. The highest resolution data maps areas of the planet as small as 330 km. Maps of total intensity, brightness temperature, polarized intensity, fractional polarization, depolarization, and spectral index are included. It is found that the subsurface thermal emissions from Mercury are characteristic of blackbody reradiation from the solar insolation over a diurnal cycle. These observations to produce full-disk thermophysical models are used. The one-dimensional, time-dependent heat-diffusion equation for all observed disk elements at each epoch in order to constrain thermophsyical parameters and properties of the subsurface material are solved. Using typical lunar values for several of the parameters, it is possible to reproduce the temperature morphology and most of the observed temperature values. It is found that the best-fit models require a substantial contribution of the heat transport in the subsurface to be radiative in nature. The primary difficulty in the models is in predicting the observed temperature differences as a function of frequency.

Ledlow, Michael J.↗
NASA NTRS2017

Progress of High Efficiency Centrifugal Compressor Simulations Using TURBO

Three-dimensional, time-accurate, and phase-lagged computational fluid dynamics (CFD) simulations of the High Efficiency Centrifugal Compressor (HECC) stage were generated using the TURBO solver. Changes to the TURBO Parallel Version 4 source code were made in order to properly model the no-slip boundary condition along the spinning hub region for centrifugal impellers. A startup procedure was developed to generate a converged flow field in TURBO. This procedure initialized computations on a coarsened mesh generated by the Turbomachinery Gridding System (TGS) and relied on a method of systematically increasing wheel speed and backpressure. Baseline design-speed TURBO results generally overpredicted total pressure ratio, adiabatic efficiency, and the choking flow rate of the HECC stage as compared with the design-intent CFD results of Code Leo. Including diffuser fillet geometry in the TURBO computation resulted in a 0.6 percent reduction in the choking flow rate and led to a better match with design-intent CFD. Diffuser fillets reduced annulus cross-sectional area but also reduced corner separation, and thus blockage, in the diffuser passage. It was found that the TURBO computations are somewhat insensitive to inlet total pressure changing from the TURBO default inlet pressure of 14.7 pounds per square inch (101.35 kilopascals) down to 11.0 pounds per square inch (75.83 kilopascals), the inlet pressure of the component test. Off-design tip clearance was modeled in TURBO in two computations: one in which the blade tip geometry was trimmed by 12 mils (0.3048 millimeters), and another in which the hub flow path was moved to reflect a 12-mil axial shift in the impeller hub, creating a step at the hub. The one-dimensional results of these two computations indicate non-negligible differences between the two modeling approaches.

turbomachinery↗