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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Demonstration of thermal limit mean transverse energy from cesium antimonide photocathodes

The mean transverse energy (MTE) of electrons emitted from cathodes is a critical parameter that determines the brightness of electron beams for applications, such as x-ray free electron lasers, particle colliders, and ultrafast electron scattering experiments. Achieving a MTE close to the thermal limit is a key step toward realizing the full potential of electron sources in these applications. Cesium antimonide (Cs 3 Sb) is a technologically important material with a long history of use in photon detection and electron sources. The smallest MTE of electrons photoemitted from Cs 3 Sb has always been appreciably greater than the thermal limit and was attributed to surface non-uniformities. In this work, we present comprehensive measurements of the photoemission electron energy spectra (PEES), quantum efficiency, and MTE from Cs 3 Sb in a wide photoexcitation energy range from 1.5 to 2.3 eV. Our PEES measurements demonstrate a notably low photoemission threshold of around 1.5 eV, which is in contrast with the previously perceived threshold of 1.8–2.0 eV. Moreover, we show that the MTE at this threshold of 1.5 eV nearly converges to the thermal limit at 300 K. At 1.8 eV, the MTE measured is 40 meV, which is comparable to the previously reported value. Here, we conclude that this MTE value at 1.8 eV photon energy is not due to surface roughness effects as previously believed, but is a direct consequence of the excess energy.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

On-chip integrated laser-driven particle accelerator

Particle accelerators represent an indispensable tool in science and industry. However, the size and cost of conventional radio-frequency accelerators limit the utility and reach of this technology. Dielectric laser accelerators (DLAs) provide a compact and cost-effective solution to this problem by driving accelerator nanostructures with visible or near-infrared pulsed lasers, resulting in a 10 4 reduction of scale. Current implementations of DLAs rely on free-space lasers directly incident on the accelerating structures, limiting the scalability and integrability of this technology. In this article, we present an experimental demonstration of a waveguide-integrated DLA that was designed using a photonic inverse-design approach. By comparing the measured electron energy spectra with particle-tracking simulations, we infer a maximum energy gain of 0.915 kilo–electron volts over 30 micrometers, corresponding to an acceleration gradient of 30.5 mega–electron volts per meter. On-chip acceleration provides the possibility for a completely integrated mega–electron volt-scale DLA.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Monte Carlo simulations demonstrating physics of equivalency of gamma, electron-beam, and X-ray for radiation sterilization

We report the sterilization of medical devices using the gamma rays from the decay of cobalt-60 has accumulated decades of experience of the performance of the materials and devices that are irradiated. The use of radiation using electron beams and x-rays has much less experience and this leads to questions of equivalency between these three technologies. Computer simulations were conducted to model the relevant physical processes of the interactions of each of the three forms of radiation in order to compare the spectra of electron energies at energies below 500 keV. It is predominantly the electrons below this threshold that produce the sterilization dose. No difference in energy spectra was seen between the three types of initial radiation. It is concluded that there is no energy dependent difference between gamma, e-beam, and x-ray for radiation sterilization.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Core spectroscopy of oxazole

We have measured, analyzed and simulated the ground state valence photoelectron (PES), X-ray absorption (XAS), X-ray photoelectron (XPS) as well as normal and resonant Auger-Meitner electron (AES) spectra of oxazole at the carbon, oxygen and nitrogen K-edge in order to understand its electronic structure. Experimental data is compared to theoretical calculations performed at the coupled cluster, restricted active space perturbation theory to second order and time-dependent density functional levels of theory. We demonstrate that both N and O K-edge XAS are sensitive to the amount of dynamical electron correlation included in the theoretical description, and that for a complete description of XPS, additional orbital correlation and orbital relaxation effects need to be considered. The normal AES are dominated by a singlet excitation channel and well described by theory. Furthermore, the resonant AES, however, are more complicated. While the participator decay channels, dominating at higher kinetic energies, are well described by coupled cluster theory, spectator channels can only be described satisfactorily using a method that combines restricted active space perturbation theory to second order for the bound part and a one-center approximation for the continuum.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Comparing Machine Learning and Physics-Based Nanoparticle Geometry Determinations Using Far-Field Spectral Properties

Anisotropic metal nanostructures exhibit polarization-dependent light scattering, a property which has been widely studied and exploited to determine orientations of subwavelength structures using far-field microscopy. Here we explore the use of variational autoencoders (VAEs) to determine the geometries of gold nanorods (NRs) such as in-plane orientation and aspect ratio under linearly polarized dark-field illumination in an optical microscope. We enforce a shared latent space to connect two VAEs trained separately with polarized dark-field scattering spectra and electron microscopy images and achieve image prediction (shape, orientation, and size) of Au NRs using only polarized dark-field scattering spectra. We determine the geometrical parameters of orientational angle and aspect ratio quantitatively via both our dual-VAE and physics-based analysis on the input scattering spectra. We show that orientational angle prediction by dual-VAE performs well with only a small (~300 particle) training set, yielding a mean absolute error (MAE) of 14.4° and a concordance correlation coefficient (CCC) of 0.95. This performance is only marginally worse than the physics-based cos(2?) fitting approach between the scattering intensity and the polarizing angle, which achieves MAE of 8.78° and CCC of 0.99. Aspect ratio determination is also comparable for the dual-VAE and physics-based fitting comparison (MAE of 0.21 vs. 0.23 and CCC of 0.53 vs. 0.68). Here, this dual encoder-decoder architecture effectively exploits the structure-property relationships of plasmonic nanostructures to construct a cross-modal machine learning (ML) approach, providing a pathway to employ ML approaches to address other structure-property relationships in materials science.

Dark-field scattering↗
DOE OSTI2022

Surface analysis insight note: Differentiation methods applicable to noisy data for determination of sp2‐ versus sp3‐hybridization of carbon allotropes and AES signal strengths

The derivatives of the spectra are commonly used for quantification in Auger Electron Spectroscopy (AES) spectra, while the derivative of the KLL C Auger line has proven to be valuable in obtaining a measure of the relative proportions of sp 2 ‐ and sp 3 ‐hybridization using the D‐parameter in both AES and X‐ray Photoelectron Spectroscopy (XPS). Differentiation of X‐ray Photoelectron Spectroscopy (XPS) and Auger Electron Spectroscopy (AES) spectra by numerical means is presented and illustrated for polymeric, such as PEEK and Nylon, as well as for graphitic materials including highly ordered pyrolytic graphite and graphene oxide. The most commonly available Savitzky–Golay method is explained mathematically and developed through the case of constructing a 5‐point quadratic polynomial convolution kernel suitable for differentiating spectra of adequate signal to noise. The concept of differentiation of spectra where signal to noise is less than adequate is also developed. Two alternative strategies to Savitzky–Golay differentiation are presented, which fit curves to data that allow derivatives to be obtained where Savitzky–Golay would otherwise fail. These alternative methods involve constructing a parametric curve that fits data over the entire energy interval of interest. Derivatives of spectra are then obtained by differentiating these parametric curves directly. A comparison of results for different materials for which specific sp 2 ‐ vs sp 3 ‐hybridized carbon proportions are of interest is used to emphasize the importance of characterizing methods used to differentiate spectra and understanding the characteristics of instrumentation used to measure spectra. The case for using Principal Component Analysis noise reduction with C KLL spectra is made for spectra collected from a heterogeneous graphene oxide sample.

Fairley, Neal↗
DOE OSTI2022

Resonant double-core excitations with ultrafast, intense X-ray pulses

Intense few-to-sub-femtosecond soft X-ray pulses can produce neutral, two-site excited double-core-hole states by promoting two core electrons to the same unoccupied molecular orbital. We theoretically investigate double nitrogen K-edge excitations of nitrous oxide (N$_2$O) with multiconfigurational electronic structure calculations. We show that the second core-excitation energy is reduced with respect to its ground state value. A site-selective double core-excitation mechanism using intense few-femtosecond x-rays is investigated using time-dependent Schrodinger equation (TDSE) simulations. The subsequent two-step Auger-Meitner and two-electrons-one-electron decay spectra of the double core-excited states are analysed using a Mulliken population analysis of the multiconfirational wavefunctions. The change in the electron emission lineshape between the absorption of 1 or 2 photons in the resonant core-excitation is predicted by combining this approach with the TDSE simulations. Furthermore, we examine the possibility of resolving the double core-excited states with X-ray pump-probe techniques by calculating the chemical shifts of the core-electron binding energy of the core-excited states and decay products.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Electronic Structure, Spectroscopy and Correlation Effects in Novel Materials

This project was targeted on electronic structure, spectroscopic studies, and correlation effects in a variety of novel materials of great current interest. Spectroscopies resolved highly in momentum, energy or spatial dimensions are playing a key role in unraveling the nature of the ground state and excitation properties in wide classes of novel materials. The seminal insights thus obtained are of critical importance not only for answering some of the fundamental questions facing condensed matter physics and materials science today, but also for understanding and thus helping to design and develop new materials with desirable properties, which will continue to be the key to the survival of mankind and its energy needs as a technological society long into the future. However, spectroscopies do not provide a direct map of electronic states, but act as a very complex ‘filter’ or ‘mapping’ of the underlying spectrum. This connection between the electronic states and measured spectra—called the ‘matrix element effect’—is in general an extremely complex function of the phase space of the experiment (e.g. energy/polarization of photons in photoemission), presenting both a challenge and an opportunity. So motivated, this project pursued techniques for realistic treatment of electronic spectra of a wide variety of materials, which served as a prelude to formulating and implementing methodologies for making direct connection with various spectroscopies such as ARPES, STS/STM, and inelastic light scattering. Specific systems are topological materials, including 2D ultrathin films beyond graphene, novel superconductors, and nanocrystals, among others. Our goal was to exploit the strengths of various spectroscopies to piece together the most complete picture of electronic states in systems of current interest, enabling direct and sharpened confrontations with theoretical models, and also to help advance the reach of various spectroscopies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Changes in polarization dictate necessary approximations for modeling electronic deexcitation intensity: Application to x-ray emission

Accurate simulation of electronic excitations and deexcitations are critical for complementing complex spectroscopic experiments and can provide validation to theoretical approaches. Here, using a generalized framework, we contrast the accuracy and validity of orbital-constrained and linear-response approaches that build upon Kohn-Sham density functional theory (DFT) to simulate emission spectra of electronic origin and propose an efficient approximation, named many-body x-ray emission spectroscopy or MBXES, for simulating such processes. We show analytically as well as with computed examples that for electronic (de)excitation leading to an appreciable change in polarization (i.e., density rearrangement), the adiabatic approximation in a response-based formalism will be inadequate for the calculation of oscillator strength. Thus, such a change (e.g., in the net electrostatic dipole moment of a finite system) can be used as a metric for evaluating the applicability of the adiabatic response-based approach and can be particularly valuable in x-ray emission spectroscopy. On the other hand, MBXES, the flexible method introduced in this paper, can compute oscillator strengths accurately at a much lower computational expense on the basis of two DFT-based self-consistent field calculations. Using illustrative examples of emission spectra, the efficacy of the MBXES method is demonstrated by comparison with its parent theory, orbital-optimized DFT, and with experiments.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Electron Dropout Events and Flux Enhancements Associated With Geomagnetic Storms Observed by PROBA-V/Energetic Particle Telescope From 2013 to 2019

Electron flux variations for E > 500 keV during geomagnetic storms are investigated using the Energetic Particle Telescope (EPT). This detector launched in May 2013 on board the satellite PROBA-V at an altitude of 820 km was designed to provide uncontaminated spectra of electrons, protons, and alpha particles. Electron flux dropout events are observed during the main phase of each storm and even during substorms: a rapid reduction of the electron flux is noted throughout the outer electron radiation belt at all energies above about 0.5 MeV on timescales of a few hours. The electron spectrograms measured by the EPT between 2013 and 2019 show that after each geomagnetic storm, dropout events are followed by a flux enhancement starting first at low L values, and reaching the slot or even the inner belt for the strongest storms. We determine the link between Disturbed Storm Time (Dst) and the minimum value of the L-shell where the dropouts deplete the outer belt, as well as the nonlinear relation between Dst and the minimum L-shell where the flux penetrates in the slot region or even the inner belt during the storms. Dropouts appear at all energies measured by EPT and penetrate down to $\textit{L}$~3.5 for the strongest events. Dropouts are observed at Low Earth Orbit each time Dst has an inverted peak < –40 nT. Flux enhancements appear at lower L only for big storm events with Dst < –50 nT. They penetrate down to an impenetrable barrier with a minimum L-shell related to Dst and to the energy. For E > 1 MeV, this limit is also linked to the plasmapause position.

58 GEOSCIENCES↗
DOE OSTI2025

Analytical Approximations for Beamstrahlung at Very High Energy Electron-Positron Colliders

Among the many effects that occur in beam-beam electron-positron collisions at TeV energies, emission of hard synchrotron radiation, or beamstrahlung, has special importance. Beamstrahlung determines the energy spectrum of the most energetic electrons, positrons, and photons and supplies the initial condition for the calculation of all other QED processes. In this paper, we show that the description of beamstrahlung simplifies in the limit of large quantum parameter $Υ$, which is realized in 10 TeV collider designs. The beamstrahlung spectra for electrons and photons are given in terms of universal functions. We supply approximations to these functions that will be useful for more general studies of the beam-beam interaction at very high energies.

Accelerator Physics (physics.acc-ph)↗
DOE OSTI2020

Calorimetry for low-energy electrons using charge and light in liquid argon

Precise calorimetric reconstruction of 5–50 MeV electrons in liquid argon time projection chambers (LArTPCs) will enable the study of astrophysical neutrinos in DUNE and could enhance the physics reach of oscillation analyses. Liquid argon scintillation light has the potential to improve energy reconstruction for low-energy electrons over charge-based measurements alone. Here we demonstrate light-augmented calorimetry for low-energy electrons in a single-phase LArTPC using a sample of Michel electrons from decays of stopping cosmic muons in the LArIAT experiment at Fermilab. Michel electron energy spectra are reconstructed using both a traditional charge-based approach as well as a more holistic approach that incorporates both charge and light. A maximum-likelihood fitter, using LArIAT’s well-tuned simulation, is developed for combining these quantities to achieve optimal energy resolution. A sample of isolated electrons is simulated to better determine the energy resolution expected for astrophysical electron-neutrino charged-current interaction final states. In LArIAT, which has very low wire noise and an average light yield of 18 pe/MeV, an energy resolution of σ/E≃9.3%/E⊕1.3% is achieved. Samples are then generated with varying wire noise levels and light yields to gauge the impact of light-augmented calorimetry in larger LArTPCs. At a charge-readout signal-to-noise of S/N≃30, for example, the energy resolution for electrons below 40 MeV is improved by ≈10%, ≈20%, and ≈40% over charge-only calorimetry for average light yields of 10 pe/MeV, 20 pe/MeV, and 100 pe/MeV, respectively.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Thermodynamic properties of ε -Fe with thermal electronic excitation effects on vibrational spectra

The thermodynamic properties of hexagonal-close-packed iron (ε–Fe) are essential for investigating the internal structure and dynamic properties of planetary cores. Despite their importance to planetary sciences, experimental investigations of ε–Fe at relevant conditions are still challenging. Therefore, ab initio calculations are crucial to elucidating the thermodynamic properties of this system. Here, we use a free energy calculation scheme based on the phonon gas model compatible with temperature-dependent phonon frequencies. We investigate the effects of electronic thermal excitations, which introduces a temperature dependence on phonon frequencies, and the implication for the thermodynamic properties of ε–Fe at extreme pressure (P) and temperature (T) conditions. We disregard phonon-phonon interactions, i.e., anharmonicity and their effect on phonon frequencies. Nevertheless, the current scheme is also applicable to T -dependent anharmonic frequencies. We conclude that the impact of thermal electronic excitations on vibrational properties is not significant up to ~4000 K at 200 GPa but should not be ignored at higher temperatures or pressures. However, the static free energy F st must always include the effect of thermal excitation fully in a continuum of T. Furthermore, our results for isentropic equations of state show good agreement with data from recent ramp compression experiments up to 1400 GPa conducted at the National Ignition Facility.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Validation of the SCEPTRE Boltzmann-CSD Solver

A new Boltzmann-CSD solver has been developed within the SCEPTRE radiation-transport code, based on the 1st-order form of the transport equation, using discontinuous finite elements in space and energy and discrete ordinates in angle. The Boltzmann-CSD solver has been validated against experimental data for electron energy deposition distributions and for electron emission spectra. Comparison of the calculated results with experimental data shows excellent agreement for many of the test configurations and reasonable agreement for other test configurations. The tests have also been modeled with the ITS Monte Carlo code, which also shows excellent to reasonable agreement with the SCEPTRE results and experimental data. The SCEPTRE Boltzmann-CSD solver relies on electron cross sections generated by the legacy CEPXS code, which currently is limited to electron-only Boltzmann-CSD cross sections. Performing full electron-photon radiation transport with the Boltzmann-CSD solver will require further development in the cross section generating code. For the energy- deposition calculations, neglecting photon transport results in at most about 5% overprediction of the energy deposition for high-energy electrons on high-Z targets, and relatively insignificant difference for the other test configurations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Revealing the Chemical Bonding in Adatom Arrays via Machine Learning of Hyperspectral Scanning Tunneling Spectroscopy Data

The adatom arrays on surfaces offer an ideal playground to explore the mechanisms of chemical bonding via changes in the local electronic tunneling spectra. While this information is readily available in hyperspectral scanning tunneling spectroscopy data, its analysis has been considerably impeded by a lack of suitable analytical tools. Here we develop a machine learning based workflow combining supervised feature identification in the spatial domain and unsupervised clustering in the energy domain to reveal the details of structure-dependent changes of the electronic structure in adatom arrays on the Co 3 Sn 2 S 2 cleaved surface. This approach, in combination with first-principles calculations, provides insight for using artificial neural networks to detect adatoms and classifies each based on their local neighborhood comprised of other adatoms. These structurally classified adatoms are further spectrally deconvolved. The unexpected inhomogeneity of electronic structures among adatoms in similar configurations is unveiled using this method, suggesting there is not a single atomic species of adatoms, but rather multiple types of adatoms on the Co 3 Sn 2 S 2 surface. This is further supported by a slight contrast difference in the images (or slight size variation) of the topography of the adatoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Effect of Electron Capture on Spectral Line Broadening in Hot Dense Plasmas

Accurate calculation of spectral line broadening is important for many hot, dense plasma applications. However, calculated line widths have significantly underestimated measured widths for Δn = 0 lines of Li-like ions, which is known as the isolated-line problem. In this Letter, scrutinization of the line-width derivation reveals that the commonly used expression neglects a potentially important contribution from electron-capture. Line-width calculations including this process are performed with two independent codes, both of which removed the discrepancies at temperatures below 10 eV. In conclusion, the revised calculations also suggest the remaining discrepancy scales more strongly with electron temperature than the atomic number as was previously suggested.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Towards isolated attosecond electron bunches using ultrashort-pulse laser-solid interactions

We investigate MeV-level attosecond electron bunches from ultrashort-pulse laser-solid interactions through similarities between experimental and simulated electron energy spectra. We show measurements of the bunch duration and temporal structure from particle-in-cell simulations. The experimental observation of such bunches favors specular reflection direction when focusing the laser pulse onto a subwavelength boundary of thick overdense plasmas at grazing incidence. Particle-in-cell simulation further reveals that the attosecond duration is a result of ultra-thin (~tenth of a micron) gaps of zero electromagnetic energy density in the modulated reflected radiation, while the bunching (locally peaked electron concentration) comes from the highly-directional electron angular distribution acquired by the electrons in a grazing incidence setup. To isolate a single electron bunch, we perform simulations using 1-cycle laser pulses and analyze the effect of carrier-envelop phase with particle tracking. The duration of the electron bunch can be further decreased by increasing the laser intensity and the focal spot size, while its direction can be changed by tuning the preplasma density gradient.

High-harmonic generation↗
DOE OSTI2021

Ultraviolet spectroscopy of pressurized and supercritical carbon dioxide

Abstract Carbon dioxide (CO 2 ) is prevalent in planetary atmospheres and sees use in a variety of industrial applications. Despite its ubiquitous nature, its photochemistry remains poorly understood. In this work we explore the density dependence of pressurized and supercritical CO 2 electronic absorption spectra by vacuum ultraviolet spectroscopy over the wavelength range 1455-2000 Å. We show that the lowest absorption band transition energy is unaffected by a density increase up to and beyond the thermodynamic critical point (137 bar, 308 K). However, the diffuse vibrational structure inherent to the spectrum gradually decreases in magnitude. This effect cannot be explained solely by collisional broadening and/or dimerization. We suggest that at high densities close proximity of neighboring CO 2 molecules with a variety of orientations perturbs the multiple monomer electronic state potential energy surfaces, facilitating coupling between binding and dissociative states. We estimate a critical radius of ~4.1 Å necessary to cause such perturbations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗