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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 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Aperiodic reflection diffraction gratings for soft X-ray radiation and their application

We briefly review the works concerned with the development and experimental use of the spectral instruments based on aperiodic reflection gratings whose spacing varies monotonically across the aperture according to a prescribed law (VLS gratings). The review considers the employment of VLS-grating instruments intended for the spectroscopy of laboratory and astrophysical plasmas, including the diagnostics of relativistic laser plasmas, for measuring X-ray laser linewidths, for recording the high-order harmonics of laser radiation, the radiation of fast electric discharges and other laboratory X-ray sources, as well as in reflectometry, X-ray fluorescence analysis and microscopy with the use of synchrotron radiation and laser-plasma radiation, and in emission spectroscopy combined with an electron microscope. Also discussed are achievements in the recently undertaken design and development of special-purpose VLS spectrometers intended for the investigation of the electronic structure of different materials and molecules by the spectroscopic technique of resonant inelastic X-ray scattering of synchrotron radiation. We describe flat-field grazing-incidence spectrometers with concave VLS gratings, which are compatible with modern CCD detectors, as well as plane VLS gratings, which are the key elements of scanning high- and ultrahigh-resolution spectrometers/monochromators with a constant deviation angle and stigmatic (imaging) spectrometers, which are also compatible with CCD detectors. (paper)

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Structural phase transition and manifestation of eddy currents in IR reflection spectra of PbSnTe semiconductor films

Infrared reflection spectra of thin (∼60 nm) Pb{sub 1−x} Sn{sub x}Te (x = 0.25, 0.53, 0.59) films grown by molecular beam epitaxy on GaAs/CdTe hybrid substrates have been measured at frequencies from 20 to 5500 cm{sup −1} and temperatures from 5 to 300 K. The spectra have been used to determine temperature-dependent transverse phonon and plasmon frequencies in the films, which has made it possible to identify a structural phase transition at T{sub C} ≈ 50 K. The plasma frequency of the films has been shown to increase with decreasing band gap on cooling from 300 to 77 K. The increase in plasma frequency is mainly attributable to the increase in carrier concentration and a transition of the carriers from vortex states on the film surface to the valence band. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Mechanistic aspects of plasma-enhanced catalytic methane decomposition by time-resolved operando diffuse reflectance infrared Fourier transform spectroscopy

To study mechanistic aspects of plasma-enhanced catalysis, methane is decomposed by a supported Ni catalyst assisted by an Ar/O 2 atmospheric pressure plasma jet (APPJ). Here, the time-resolved surface response of the Ni catalyst is investigated by operando diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) using various experimental settings. Catalyst temperatures of room temperature (RT) and 500 °C and nozzle-catalyst surface distances of 3, 5 and 8 mm were examined, and the amount of O 2 of the Ar/O 2 gas mixture flowing through the APPJ was either 0 or 0.5%. A synergistic effect of surface bonded C-O was observed during the exposure of the Ni catalyst to the APPJ for low oxygen operating conditions (pure Ar jet). Surface bonded C-O formed only when there was plasma present and the C-O signal was enhanced for higher catalyst temperature. When the supported Ni catalyst was subjected to the plasma-generated particle fluxes using highly oxidizing conditions, the presence of surface bonded C-O was suppressed. The plasma-catalytic CO and CO 2 production in the gas phase measured downstream mirrored the surface behavior of C-O bonds when the plasma source operating condition was changed from a low oxygen portion to a high oxygen portion at high catalyst temperature (500 °C). CH n (n =1, 2, ) species on the catalyst surface were also studied by DRIFTS, and CHn destruction was found to correlate with C-O formation. In particular, the time-resolved CH n response showed a possible conversion process of CH n to C-O when the Ni catalyst was exposed to the plasma source. This finding may indicate a plasma-mediated regeneration of the catalyst by plasma-catalyst surface interactions.

42 ENGINEERING↗
DOE OSTI2019

A tunneling current measurement scheme to observe Majorana-zero-mode-induced crossed Andreev reflection

We propose a scheme to observe the Majorana-zero-mode-induced crossed Andreev reflection by measuring tunneling current directly. In this scheme a metallic ring structure is utilized to separate electron and hole signals. Since tunneling electrons and holes have different propagating wave vectors, the conditions for them to be constructively coherent in the ring differ. We find that when the magnetic flux threading the ring varies, it is possible to observe adjacent positive and negative tunneling current peaks of about equal amplitudes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Learning continuous scattering length density profiles from neutron reflectivities using convolutional neural networks

Interpreting neutron reflectivity (NR) data using ad hoc multi-layer models and physics-based models provides information about spatially resolved neutron scattering length density (NSLD) profiles. Recent improvements in data acquisition systems have allowed acquiring thousands of NR curves in a couple of hours, which has led to a need for automated data analysis tools to interpret NR measurements in real-time. Here, we present a machine learning analysis workflow that uses a series of models, based on a convolutional neural network (CNN), to learn the relation between the NSLDs and the NRs, and subsequently produce continuous NSLD profiles directly from NRs. The usefulness of our CNN-based models is demonstrated by constructing NSLDs from NRs of several films containing homopolymer polyzwitterions and diblock copolymers mixed with different types of salts. Comparisons of the NSLDs with those constructed using ad hoc multi-layer models reveal a very good agreement, suggesting the potential of CNN-based models for real-time automated data analysis of NRs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Low-energy electronic structure of perovskite and Ruddlesden-Popper semiconductors in the Ba-Zr-S system probed by bond-selective polarized x-ray absorption spectroscopy, infrared reflectivity, and Raman scattering

Chalcogenides in perovskite and the related layered Ruddlesden-Popper crystal structures ( chalcogenide perovskites for brevity) are an exciting family of semiconductors but remain experimentally little studied. Chalcogenide perovskites share crystal structures and some physical properties with ionic compounds such as oxide and halide perovskites, but the metal-chalcogen bonds responsible for semiconducting behavior are substantially more covalent than in these more-studied perovskites. In this study, we use complementary experimental and theoretical methods to study how the mixed ionic-covalent Zr-S bonds support the electronic structure and physical properties of perovskite BaZrS 3 and Ruddlesden-Popper Ba 3 Zr 2 S 7 . We apply theoretical methods to assign features of experimentally measured x-ray absorption spectroscopy (XAS) to particular orbital transitions, enabling a clear physical interpretation of angle-dependent, polarized XAS data measured on single-crystal samples, and an atomistic view of the covalent bonding network that facilitates charge transport. Polarized Raman measurements identify signatures of crystalline anisotropy in Ba 3 Zr 2 S 7 and enable the first assignments of mode symmetry in this material. Infrared reflectivity reveals electronic transport properties that augur well for the use of chalcogenide perovskites in optoelectronic and energy-conversion technologies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Andreev reflection at the altermagnet-superconductor interface

Altermagnets are a new class of magnetic materials, which exhibit large spin splitting, but due to the combined spin and real space group symmetry protection maintain zero net macroscopic magnetization. Such a characteristic may prove them to be superior in applications in superconducting heterostructures and thus here we investigate the Andreev reflection at the altermagnet/superconductor interface. We compare and contrast altermagnets to other magnetic materials, revealing qualitative differences in the behavior of altermagnetic junction depending on the Fermi surface orientation. We study the resonant states arising in setups with strong tunneling barriers and show that sensitivity to nonmagnetic disorder is also dependent on the orientation. In conclusion, our results provide a building block for altermagnetic superconducting heterostructures such as Josephson π junctions with superior properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Validating first-principles molecular dynamics calculations of oxide/water interfaces with x-ray reflectivity data

Metal oxide/water interfaces play a crucial role in many electrochemical and photocatalytic processes, such as photoelectrochemical water splitting, the creation of fuel from sunlight, and electrochemical CO 2 reduction. First-principles electronic structure calculations can reveal unique insights into these processes, such as the role of the alignment of the oxide electronic energy levels with those of liquid water. An essential prerequisite for the success of such calculations is the ability to predict accurate structural models of these interfaces, which in turn requires careful experimental validation. Here we report a general, quantitative validation protocol for first-principles molecular dynamics simulations of oxide/aqueous interfaces. The approach makes direct comparisons of interfacial x-ray reflectivity (XR) signals from experimental measurements and those obtained from ab initio simulations with semilocal and van der Waals functionals. The protocol is demonstrated here for the case of the Al 2 O 3 (001)/water interface, one of the simplest oxide/water interfaces. We discuss the technical requirements needed for validation, including the choice of the density functional, the simulation cell size, and the optimal choice of the thermodynamic ensemble. Our results establish a general paradigm for the validation of structural models and interactions at solid/water interfaces derived from first-principles simulations. Furthermore, while there is qualitative agreement between the simulated structures and the experimental best-fit structure, direct comparisons of simulated and measured XR intensities show quantitative discrepancies that derive from both bulk regions (i.e., alumina and water) as well as the interfacial region, highlighting the need for accurate density functionals to properly describe interfacial interactions. Our results show that XR data are sensitive not only to the atomic structure (i.e., the atom locations) but also to the electron-density distributions in both the substrate and at the interface.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Generalized skew-symmetric interfacial probability distribution in reflectivity and small-angle scattering analysis

Generalized skew-symmetric probability density functions are proposed to model asymmetric interfacial density distributions for the parameterization of any arbitrary density profiles in the `effective-density model'. The penetration of the densities into adjacent layers can be selectively controlled and parameterized. A continuous density profile is generated and discretized into many independent slices of very thin thickness with constant density values and sharp interfaces. The discretized profile can be used to calculate reflectivities via Parratt's recursive formula, or small-angle scattering via the concentric onion model that is also developed in this work.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Determination of copper nanoparticle size distributions with total reflection X-ray fluorescence spectroscopy

Total reflection X-ray fluorescence (TXRF) analysis is extensively used by the semiconductor industry for measuring trace metal contamination on silicon surfaces. In addition to determining the quantity of impurities on a surface, TXRF can reveal information about the vertical distribution of contaminants by measuring the fluorescence signal as a function of the angle of incidence. In this study, two samples were intentionally contaminated with copper in non-deoxygenated and deoxygenated ultrapure water (UPW) resulting in impurity profiles that were either atomically dispersed in a thin film or particle-like, respectively. The concentration profile of the samples immersed into deoxygenated UPW was calculated using a theoretical concentration profile representative of particles, yielding a mean particle height of 16.1 nm. However, the resulting theoretical profile suggested that a distribution of particle heights exists on the surface. The fit of the angular distribution data was further refined by minimizing the residual error of a least-squares fit employing a model with a Gaussian distribution of particle heights about the mean height. The presence of a height distribution was also confirmed with atomic force microscopy measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Using spectroscopic ellipsometry and single-angle reflectance to derive accurate optical constants for chemical forms of aspartame

Variable angle spectroscopic ellipsometry and single-angle infrared reflectance methods have been used to derive the complex optical constants n and k in the mid-infrared spectral region for aspartame. Aspartame exists in four unique forms – three of which incorporate water into the lattice, as well as the anhydrate form. The different forms can induce splitting or slight wavenumber shifts in the spectral features. Pressed pellets of neat powder were prepared and measured using both methods to derive the optical constants. Different n and k values were obtained depending on the percentage of the forms of aspartame, which was determined using powder X-ray diffraction (XRD) analysis.

optical constants, refractive index, extinction co↗
DOE OSTI2018

Determining the Size of Pores in a Partially Transparent Ceramics from Total-Reflection Spectra

A technique is proposed for determining the pore-size distribution based on measuring the dependence of total reflectance in the domain of partial transparency of a material. An assumption about equality of scattering-coefficient spectra determined by solving the inverse radiation transfer problem and by theoretical calculation with the Mie theory is used. The technique is applied to studying a quartz ceramics. The poresize distribution is also determined using mercury and gas porosimetry. All three methods are shown to produce close results for pores with diameters of <180 nm, which occupy ~90% of the void volume. In the domain of pore dimensions of >180 nm, the methods show differences that might be related to both specific procedural features and the structural properties of ceramics. The spectral-scattering method has a number of advantages over traditional porosimetry, and it can be viewed as a routine industrial technique.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Selective reflection of laser radiation from submicron layers of Rb and Cs atomic vapors: Applications in atomic spectroscopy

We studied selective reflection (SR) of laser radiation from a window of a nanocell with thickness L ~ λ{sub 1,2}/2 filled with Rb and Cs atoms, where λ{sub 1} = 780 nm and λ{sub 2} = 852 nm are the wavelengths resonant with the D{sub 2} laser lines for Rb and Cs, respectively. It is demonstrated that the negative derivative of the SR signal profile for L > λ/2 changes to the positive one for L < λ/2. It is shown that the real-time formation of the SR signal profile derivative (SRD) with the spectral width 30–40 MHz and located at the atomic transition is, in particular, a convenient frequency marker of D{sub 2} transitions in Rb and Cs. The amplitudes of SRD signals are proportional to the atomic transition probabilities. A comparison with the known saturated absorption (SA) method demonstrated a number of advantages, such as the absence of cross-over resonances in the SRD spectrum, the simplicity of realization, a low required power, etc. An SRD frequency marker also operates in the presence of the Ne buffer gas at a pressure of 6 Torr, which allowed us to determine the Ne–Rb collisional broadening, whereas the SA method is already inapplicable at buffer gas pressures above 0.1 Torr. The realization simplicity makes the SRD method a convenient tool for atomic spectroscopy. Our theoretical model well describes the SRD signal.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Selective Reflection of Potassium Vapor Nanolayers in a Magnetic Field

The selective reflection of laser radiation from the interface between a dielectric window and the atomic vapors confined in a nanocell of thickness L ≈ 350 nm is used to develop effective Doppler-broadening- free spectroscopy of potassium atoms. A small atomic line width and a relation between the signal intensity and the transition probability allowed us to resolve four lines of atomic transitions responsible for the D1 lines of the {sup 39}K and {sup 41}K isotopes. Two groups containing four atomic transitions form in an applied magnetic field upon pumping by radiation with circular polarization σ{sup +} or σ{sup –}. Different intensities (probabilities) of transitions for the σ{sup +} and σ{sup –} excitations are detected in magnetic field B{sub 0} ≈ A{sub hfs}/μ{sub B} ≈ 165 G (A{sub hfs} is the magnetic dipole constant for the ground state and μ{sub B} is the Bohr magneton). A substantially different situation is observed at B ≫ B{sub 0}, since high symmetry appears for the two groups formed by radiation with circular polarization σ{sup +} or σ{sup –}. Each group is the mirror image of the other group with respect to the frequency of the 4{sup 2}S{sub 1/2}–4{sup 2}P{sub 1/2} transition, which additionally proves the occurrence of the complete Paschen–Back regime of the hyperfine structure at B ≈ 2.5 kG. A developed theoretical model well reproduces the experimental results. Possible practical applications are described. The results obtained can also be applied to the D{sub 1} lines of {sup 87}Rb and {sup 23}Na.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Masking of a High-Reflectivity Sphere by a Layer with a Random Quasi-Zero Refractive Index

The method of masking of a large-radius sphere made of an arbitrary material by a masking coating with a random quasi-zero refractive index is substantiated theoretically and experimentally. In this method of masking, the sphere is first coated with a mirror layer (e.g., high-reflectivity silver) and then with a masking layer with a thickness much smaller than the radius of the sphere. The fraction of the external radiation intensity bending around the sphere at the points of observation near the surface of the sphere and the extinction cross section of the sphere with the masking coating for points of observation far away from the sphere are calculated. It is shown that extinction cross section Q of the sphere with a masking coating is much smaller than 2D, where D is the geometrical cross section of the sphere; this corresponds to the masking effect for the sphere in the wavelength range of at least 450–1200 nm in the transparency region of the masking coating.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Peculiarities in Transmission (Reflection) of Ultrashort Resonant Laser Pulses by a Thin Semiconductor Film in the Conditions of Exciton and Biexciton Excitation

We have studied the nonstationary transmission of two ultrashort laser pulses incident on a thin film. The radiation frequency of one of these pulses is in resonance with the two-photon transition from the ground state of the crystal to the biexciton state, while the other pulse coherently mixes the exciton and biexciton states, leading to strong renormalization of the energy spectrum of the crystal. We have obtained a system of nonlinear equations describing the time evolution of the exciton and biexciton amplitudes and the fields of three pulses transmitted through the film. We have analyzed the effect of amplitudes and widths of incident pulsed and of the time delay between them on the peculiarities of film transmission of these pulses. We have predicted the effect of a substantial time delay in the generation of the pulse transmitted through the film relative to the incident pulse, which is in resonance with the exciton–biexciton transition frequency. The possibility of generation of a precursor, viz., a pulse transmitted through the film sooner than the peak of the incident pulse reaches the film, as well as possibility of generation of a reflected pulse in the absence of the incident pulse, has been proven.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Determination of the Free Charge Carrier Concentration in Boron-Doped Silicon Nanowires Using Attenuated Total Reflection Infrared Spectroscopy

Attenuated total reflection infrared spectroscopy is used to determine the free charge carrier concentration in arrays of silicon nanowires with characteristic transverse sizes of 50–100 nm and a length of the order of 10 μm formed on lightly doped crystalline p-type silicon by metal-assisted chemical etching and subjected to the additional thermal-diffusion doping of boron at temperatures of 850–1000°C. It is found that the free hole concentration in arrays varies from 5 × 10{sup 18} to 3 × 10{sup 19} cm{sup –3} depending on the annealing temperature and is maximal at temperatures of 900–950°C. These results can be used to extend the range of potential application of silicon nanowires in photonics, sensorics, and thermoelectric power converters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Determination of Plasma Oscillations in Metals Using Total External Reflection of X-Rays

A method to determine plasma oscillations in metals with the aid of total external reflection (TER) of X-rays is proposed. It is shown that the plasmon energy, concentration of conduction electrons, and Fermi energies can be calculated using experimentally measured grazing angles of X-rays after TER. Such characteristics depend on crystallographic directions and may depend on the TER depth.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗