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DOE OSTI2026

Surface Reordering During Layer‐by‐Layer Growth on SrTiO 3

With the development of layer‐by‐layer growth techniques such as molecular beam epitaxy (MBE), it is now possible to construct materials with atomic‐level precision, with the layer sequence primarily determined by the growth recipe. However, materials can still restructure in the high‐temperature growth environment with surface thermodynamics strongly influencing growth behavior. Here, we demonstrate that growth on ${\rm SrTiO}_{3}$ (001), the principal platform for oxide electronics, does not occur in a layer‐by‐layer fashion but follows a more complex process in which a ${\rm TiO}_{2}$ plane continually diffuses toward the growth surface. Employing in situ synchrotron X‐ray scattering combined with ab initio thermodynamic calculations, we discover the existence of a stable ${\rm TiO}_{2}$ double‐layer structure on the pristine substrate and the occurrence of dynamic layer rearrangement during homoepitaxial growth by oxide MBE. Our findings suggest that the current methods used to precisely control ${\rm SrTiO}_{3}$ surfaces are limited, as well as our ability to dictate the composition of ultrathin films, resulting in important ramifications regarding the surface reactivity of perovskite materials grown on ${\rm SrTiO}_{3}$.

Coherent Bragg Rod Analysis↗

NASA NTRS1972

Automatic identification of land uses from ERTS-1 data obtained over Milwaukee, Wisconsin

The author has identified the following significant results. Spectrally, thirteen classes of ground cover were identified within Milwaukee County: five classes of water, grassy open areas, beach, two classes of road, woods, suburban, inner city, and industry. A distinct concentric pattern of land use was identified in the county radiating outward from the central business district. The first ring has a principal feature, termed the inner city, which is indicative of the older part of the county. In the second ring, the land use becomes more complex, consisting of suburban areas, parks, and varied institutional features. The third general ring consists primarily of open, grassy land, with scattered residential subdivisions, wood lots, and small water bodies. The five classes of water identified suggest differences in depth, turbidity, and/or color. A number of major roads were identified. Other spectrally identifiable features included the larger county parks and larger cemeteries.

Baumgardner, M. F.↗

NASA NTRS1989

Remote sensing of earth terrain

A mathematically rigorous and fully polarimetric radar clutter model used to evaluate the radar backscatter from various types of terrain clutter such as forested areas, vegetation canopies, snow covered terrains, or ice fields is presented. With this model, the radar backscattering coefficients for the multichannel polarimetric radar returns can be calculated, in addition to the complex cross correlation coefficients between elements of the polarimetric measurement vector. The complete polarization covariance matrix can be computed and the scattering properties of the clutter environment characterized over a broad range of incident angle and frequencies.

Kong, J. A.↗

NASA NTRS1991

Characterization of devices, circuits, and high-temperature superconductor transmission lines by electro-optic testing

The development of a capability for testing transmission lines, devices, and circuits using the optically-based technique of electro-optics sampling was the goal of this project. Electro-optic network analysis of a high-speed device was demonstrated. The project involved research on all of the facets necessary in order to realize this result, including the discovery of the optimum electronic pulse source, development of an adequate test fixture, improvement of the electro-optic probe tip, and identification of a device which responded at high frequency but did not oscillate in the test fixture. In addition, during the process of investigating patterned high-critical-temperature superconductors, several non-contacting techniques for the determination of the transport properties of high T(sub c) films were developed and implemented. These are a transient, optical pump-probe, time-resolved reflectivity experiment, an impulsive-stimulated Raman scattering experiment, and a terahertz-beam coherent-spectroscopy experiment. The latter technique has enabled us to measure both the complex refractive index of an MgO substrate used for high-T(sub c) films and the complex conductivity of a YBa2Cu3O(7-x) sample. This information was acquired across an extremely wide frequency range: from the microwave to the submillimeter-wave regime. The experiments on the YBCO were conducted without patterning of, or contact to, the thin film. Thus, the need for the more difficult transmission-line experiments was eliminated. Progress in all of these areas was made and is documented in a number of papers. These papers may be found in the section listing the abstracts of the publications that were issued during the course of the research.

Whitaker, John F.↗

NASA NTRS1992

X-ray FE line studies

We present the first broadband, moderate-resolution X-ray spectral observations of the Seyfert galaxies NGC 4151 and NGC 1068. The Seyfert 1 galaxy NGC 4151 is shown to have a complex X-ray spectrum with multiple components and a strong, intrinsically narrow Fe K emission line. The characteristics of the scattering medium of the Seyfert 2 galaxy NGC 1068 are determined using the very strong Fe line emission and the lack of features due to oxygen in the X-ray spectrum. The soft X-ray flux from Mrk 3 and Mrk 348 are consistent with that expected from electron scattered X-rays from an obscured Seyfert 1 nucleus. A survey of the X-ray properties of Seyfert 2 galaxies indicates that a substantial fraction may have column densities of about 10 exp 23, suggesting that NGC 1068 has an unusually thick obscuring torus.

Marshall, F. E.↗

NASA NTRS2014

Instantaneous Wavenumber Estimation for Damage Quantification in Layered Plate Structures

This paper illustrates the application of instantaneous and local wavenumber damage quantification techniques for high frequency guided wave interrogation. The proposed methodologies can be considered as first steps towards a hybrid structural health monitoring/ nondestructive evaluation (SHM/NDE) approach for damage assessment in composites. The challenges and opportunities related to the considered type of interrogation and signal processing are explored through the analysis of numerical data obtained via EFIT simulations of damage in CRFP plates. Realistic damage configurations are modeled from x-ray CT scan data of plates subjected to actual impacts, in order to accurately predict wave-damage interactions in terms of scattering and mode conversions. Simulation data is utilized to enhance the information provided by instantaneous and local wavenumbers and mitigate the complexity related to the multi-modal content of the plate response. Signal processing strategies considered for this purpose include modal decoupling through filtering in the frequency/wavenumber domain, the combination of displacement components, and the exploitation of polarization information for the various modes as evaluated through the dispersion analysis of the considered laminate lay-up sequence. The results presented assess the effectiveness of the proposed wavefield processing techniques as a hybrid SHM/NDE technique for damage detection and quantification in composite, plate-like structures.

Mesnil, Olivier↗

DOE OSTI2025

Pressure-induced structural phase transitions in CrSBr

There is growing interest in combining chemical complexity with external stimuli like pressure, field, and light for property control in van der Waals solids. This is because extreme conditions trigger the development of new states of matter and functionality. In this work, we bring together synchrotron-based infrared absorption, Raman scattering, and diamond anvil cell techniques with first-principles calculations of the lattice dynamics and energy landscape to reveal the series of structural phase transitions in CrSBr. By tracking how the phonons change under pressure, we uncover a remarkable chain of complex symmetry modifications, interlayer interactions, and chemical reactions. A group-subgroup analysis suggests that CrSBr undergoes an orthorhombic Pmmn → monoclinic P2/m transition at 7.6 GPa, and based upon a comparison with model oxychlorides like FeOCl and CrOCl, we propose that changes in the pendant halide groups drive the system to a P2 1 /m-like space group above 15.3 GPa. Compression above 20.2 GPa is irreversible, resulting in the formation of an entirely new compound that is metastable for months. This work opens the door to the use of pressure and possibly strain to control the properties of CrSBr.

Microscopy↗

NASA NTRS1989

On the polarization mechanism in the R Mon/NGC 2261 complex

The detection of circular polarization in R Mon and NGC 2261 is reported. This detection implies that the mechanism responsible for the linear and circular polarization is most likely multiple scattering in a flattened distribution. It replaces the previously suggested scenario where dichroic extinction by elongated dust grains aligned by a toroidal magnetic field was producing the polarization. The multiple scattering interpretation of linear polarization maps also means that these maps now provide direct evidence for a circumstellar disk around R Mon and possibly around many other young stellar objects.

Menard, Francois↗

DOE OSTI2026

From molecular to macroscopic: predicting liquid–liquid phase equilibria and small-angle scattering of mixtures of organic liquids from atomistic simulation using Kirkwood–Buff theory

Macroscopic phase equilibria between solutions define the functionality of many biological and industrial processes, yet they are challenging to predict due to the inherent complexity of liquids containing large molecules. This work introduces an approach for the purely predictive calculation of such phase equilibria in temperature-composition space from molecular dynamics (MD) simulations at one temperature in the single-phase region. We use an approach developed previously to obtain the entropic and enthalpic contributions to the free energy of mixing from the atomic-scale information given by MD simulations via Kirkwood–Buff theory. This allows us to accurately estimate the free energy of mixing as a function of temperature, and thus obtain liquid–liquid phase equilibria, including liquid–liquid critical points, associated binodal and spinodal lines, and composition fluctuations across a region of temperature and composition. Results for binary malonamide–alkane systems are validated by comparison to a direct experimental probe of the fluctuations: the small angle X-ray scattering intensity near zero wavenumber. The MDKB → Phase method demonstrated here provides a significant improvement in predicting liquid–liquid equilibria and free energy as a function of temperature for our systems of interest compared to conventional thermodynamic models. The accurate performance of this purely predictive approach lies in its preservation of atomistic details when determining thermodynamic properties. Furthermore, its inherent extensibility to multi-component systems will likely make the MDKB → Phase approach a valuable general tool for connecting molecular interactions to macroscopic phase equilibria and for the computational screening of materials for targeted thermodynamic behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Nonresonant Raman Control of Ferroelectric Polarization

Important advances is recently made in the search for materials with complex multi-phase landscapes that host photoinduced metastable collective states with exotic functionalities. In almost all cases so far, the desired phases are accessed by exploiting light–matter interactions via the imaginary part of the dielectric function through above-bandgap or resonant mode excitation. Nonresonant Raman excitation of coherent modes is experimentally observed and proposed for dynamic material control, but the resulting atomic excursion is limited to perturbative levels. Here, in this study, this challenge is overcome by employing nonresonant ultrashort pulses with low photon energies well below the bandgap. Using mid-infrared pulses, ferroelectric reversal is induced in lithium niobate, and the large-amplitude mode displacements are characterized through femtosecond stimulated Raman scattering and second harmonic generation. This approach, validated by first-principle calculations, defines a novel method for synthesizing hidden phases with unique functional properties and manipulating complex energy landscapes at reduced energy consumption and ultrafast speeds.

Shi, Jiaojian [Stanford Univ., CA (United States);↗

DOE OSTI2024

Nanometric modulations of the magnetic structure of the element Nd

The rare earth neodymium arguably exhibits the most complex magnetic ordering and series of magnetic phase transitions of the elements. Here we report the results of small-angle neutron scattering (SANS) measurements as a function of temperature and applied magnetic field to study magnetic correlations on nanometer length scales in Nd. We support these results with additional neutron diffraction, thermodynamic and synchrotron x-ray measurements. The SANS measurements reveal the presence of modulation vectors characterizing the ordered spin configuration which exhibit changes in magnitude and direction that are phase dependent. Between 5.9 and 7.6 K an additional modulation vector is observed with magnitude Q = 0.12 Å -1 . This scattering appears to originate from order of the Nd layers which contain a center of inversion. Tracking this modulation vector as a function of magnetic field indicates a phase boundary at ≈1 T. The modulation vectors observed in this study establish the presence of nanometer length scale spin textures which are likely stabilized by frustrated Ruderman–Kittel–Kasuya–Yosida (RKKY) interactions.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Quantification of the Crack Evolution Process by Extracting Relevant Signal Components from Wave Propagation and Diffusive Transport Front Measurements

Wave propagation and diffusive transport phenomena in a geological rock sample undergoing crack evolution process are expected to interact with the mechanical discontinuities in the medium. The measurements of the signals associated with these phenomena can be used to assess and monitor the crack-driven micromechanical alterations in the rock. Different wave/diffusion phenomena, such as sonic propagation, pressure diffusion, and acoustic emission (AE), are sensitive to different elements of the mechanical discontinuities generated during the evolution of the crack clusters from initiation to coalescence. Sonic propagation, AE, and pressure diffusion monitoring have the potential to map the crack evolution because the transmitter-receiver arrays can be designed, arranged and tuned to (1) achieve maximum recovery of the scattered waveforms and travel times, (2) capture the later arrivals and multiple reflections, and (3) illuminate large rock volume. However, the structural/topological complexities of the mechanical discontinuities, complex distribution of the stress fields, complex mechanical alterations in media, and fluid redistribution in the crack system pose serious challenges for the detection and modeling of the crack evolution process (from here on, we will use the term ‘crack evolution process’ to mean that the crack evolution occurred under shallow crustal conditions). For purposes of accurately accounting such complexities and heterogeneities in the absence of reliable physical laws, simulation methods, and signal processing techniques, my early-career research proposal will develop and apply novel data-driven machine learning methods to: (1) extract signal components relevant to the various phases of crack evolution and (2) generate a 2D visual map of the crack evolution process.

58 GEOSCIENCES↗

NASA NTRS2002

Investigation of Venus Surface Properties

Strong localized radar echoes have been observed at decimeter wavelengths from the highlands of Venus since the earliest radar maps were obtained over 30 years ago. These echoes are some five to ten times stronger than those from the presumably basaltic rocks seen at lower altitudes elsewhere on Venus. Observations of thermal emission from the visible disk of Venus at wavelengths corresponding to those used in the radar mapping confirm that the regions of high reflectivity also exhibit low emissivity, as expected from considerations of detailed thermodynamic balance. Two possibilities have been put forward to explain this unexpected aspect of the Venus highlands: 1) surface materials of high effective dielectric constant, probably associated with finite electrical conductivity, and 2) volume scattering associated with multiple scattering from a layer of very-low-loss material containing voids and extending down a few hundred wavelengths beneath the surface. Analogs to these two mechanisms are found elsewhere in the solar system, and each is capable of explaining the basic observations. as of the early 1990's. In 1993, however, it became possible to carry out a bistatic observation of the anomalous highland regions using the Magellan spacecraft, then in orbit about Venus. In this experiment the on-board telemetry transmitter was aimed at the planet's surface with its linear S-band polarization vector oriented at 45 deg to the spacecraft-Venus-Earth scattering plane. The pointing of the transmitting antenna was adjusted so that the spacecraft-to-illuminated-surface incidence angle equalled the Earth-to-Venus-surface incidence angle. In this way, the experiment emphasized the specular scattering component. A full Stokes-Vector analysis of the reflected signal as received on Earth was carried out as the illuminated region scanned across the highland regions of Venus. From the observed position angle of the echo, it was possible to calculate the Fresnel reflectivity of a number of regions on Venus, including the high-altitude Maxwell Montes, and to show unequivocally that the complex dielectric constant of that anomalous area was 100 +/- 50i, as compared to 4.0 (real) for the typical lowland area. Thus this experiment was able to rule out definitively an hypothesis of volume scattering as the explanation for the anomalous scattering in the Venus highlands.

Ford, Peter G.↗

NASA NTRS2010

Compact Ku-Band T/R Module for High-Resolution Radar Imaging of Cold Land Processes

Global measurement of terrestrial snow cover is critical to two of the NASA Earth Science focus areas: (1) climate variability and change and (2) water and energy cycle. For radar backscatter measurements, Ku-band frequencies, scattered mainly within the volume of the snowpack, are most suitable for the SWE (snow-water equivalent) measurements. To isolate the complex effects of different snowpack (density and snowgrain size), and underlying soil properties and to distinctly determine SWE, the space-based synthetic aperture radar (SAR) system will require a dual-frequency (13.4 and 17.2 GHz) and dual polarization approach. A transmit/receive (T/R) module was developed operating at Ku-band frequencies to enable the use of active electronic scanning phased-array antenna for wide-swath, high-resolution SAR imaging of terrestrial snow cover. The T/R module has an integrated calibrator, which compensates for all environmental- and time-related changes, and results in very stable power and amplitude characteristics. The module was designed to operate over the full frequency range of 13 to 18 GHz, although only the two frequencies, 13.4 GHz and 17.2 GHz, will be used in this SAR radar application. Each channel of the transmit module produces > 4 W (35 dbm) over the operating bandwidth of 20 MHz. The stability requirements of <0.1 dB receive gain accuracy and <0.1 dB transmit power accuracy over a wide temperature range are achieved using a self-correction scheme, which does real-time amplitude calibration so that the module characteristics are continually corrected. All the calibration circuits are within the T/R module. The timing and calibration sequence is stored in a control FPGA (field-programmable gate array) while an internal 128K 8bit high-speed RAM (random access memory) stores all the calibration values. The module was designed using advanced components and packaging techniques to achieve integration of the electronics in a 2 x6.5x1-in. (5x17x2.5-cm) package. The module size allows 4 T/R modules to feed the 16 16-element subarray on an antenna panel. The T/R module contains four transmit channels and eight receive channels (horizontal and vertical polarizations).

Andricos, Constantine↗

DOE OSTI2025

Deriving Stable Peak Models to Fit Complex XPS Data From Cu Contaminated Pt Electrocatalysts

X-ray Photoelectron Spectroscopy spectra peak models, designed to partition photoemission signals emanating from different elements or chemical states within an atom, are fitted to data limited to an energy interval over which inelastically scattered photoemission signal can be estimated. While the choice of background approximation and line shapes of components to the peak model requires careful consideration, the energy interval used to define the data to which the peak model is optimized has a significant impact on the final peak model. The relationship between the background intensity and data intensity at the start and end of the energy interval dictates the line shapes used in the peak model. In this work, we devise a method to peak fit a complex overlapping Cu 3p and Pt 4f XPS peak structure to perform the elemental quantification. We first use an Al 2s peak to illustrate how background curves approach data at the limits of the energy interval over which the background is defined, influencing the analysis of XPS spectra. Next, we demonstrate the nature of interactions between specific line shapes (Voigt and pseudo-Voigt profiles) suitable for photoemission peaks and a specific background curve (Shirley) and a peak model is presented that includes components to the peak model that accommodates background intensity during fitting of the peak model to data. The peak model allowed for quantification of the contributions of Pt 4f peaks emanating from the substrate that exhibits strong asymmetry in the presence of the inhomogeneously distributed Cu species, mostly of Lorentzian character.

XPS↗

NASA NTRS1993

Measuring the dynamics of structural changes in biological macromolecules from light scattering data

Examining techniques to study the dynamics of structural changes in various molecules has been an ongoing goal of the space program. Knowing how these phenomena occur in biological systems is fundamental to understanding what is necessary for life to remain functional in the space environment. A hierarchy of biological organization is functionally described when cells join together small organic molecules to form larger and more complex molecules. Characterizing the architecture of a particular macromolecule helps determine how that molecule works in the living cell and is basic to the diversity of life. Understanding this arrangement involves the correlation of the structure of macromolecules with their functions. A light scattering photometer was developed for detecting continuous measurement of the angular spectrum of light scattered by dynamically changing systems. The analysis of light scattered by biological macromolecules can be used to determine concentration, size, shape, molecular weight, and structural changes of cells, such as erythrocytes. Some light scattering photometers can collect and store 120 angular scattering spectra per minute, with an angular resolution of 0.2 deg which can be displayed with computer graphics. The light scattering photometer does the following: functions to produce and detect scattered light; determines scatter angles; and collects, stores, and analyzes data.

Johnson, Adriel D.↗

DOE OSTI2025

Real-space observation of the dissociation of a transition metal complex and its concurrent energy redistribution

Mechanistic insights into photodissociation dynamics of transition metal carbonyls, like Fe(CO) 5 , are fundamental for understanding active catalytic intermediates. Although extensively studied, the structural dynamics of these systems remain elusive. Using ultrafast X-ray scattering, we uncover the photochemistry of Fe(CO) 5 in real space and time, observing synchronous oscillations in atomic pair distances, followed by a prompt rotating CO release preferentially in the axial direction. This behavior aligns with simulations, reflecting the interplay between the axial Fe-C distances’ potential energy landscape and non-adiabatic transitions between metal-to-ligand charge-transfer states. Additionally, we characterize a secondary delayed CO release associated with a reduction of Fe-C steady state distances and structural dynamics of the formed Fe(CO) 4 . Our results quantify energy redistribution across vibration, rotation, and translation degrees of freedom, offering a microscopic view of complex structural dynamics, enhancing our grasp on Fe(CO) 5 photodissociation, and advancing our understanding of transition metal catalytic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1989

X-ray spectroscopy of the ultrasoft transient 4U 1543 - 47

The X-ray transient 4U 1543 - 47 was observed in August 1983 by the Exosat observatory near the maximum of an outburst. The X-ray spectrum was measured using a gas scintillation proportional counter (GSPC) and a transmission grating spectrometer (TGS). A broad (FWHM about 2.7 keV) line at 5.9 keV is detected in the GSPC, which is interpreted as a redshifted and broadened iron K-alpha line. The line broadening and redshift may arise from either Compton scattering in a cool plasma with small optical depth and/or from Droppler and relativistic effects in the vicinity of compact object. The spectrum below 2 keV, obtained with the TGS, shows evidence for a broad emission feature at 0.74 keV, which may be an iron L-transition complex. However, such an emission feature could be an artifact caused by an anomalously low interstellar absorption by neutral oxygen. The contimuum emission is extremely soft and is well described by an unsaturated Comptonized spectrum from very cool plasma (kT = 0.84 keV) with large scattering depth.

Van Der Woerd, H.↗