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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Combinatorial appraisal of transition states for in situ pair distribution function analysis

In situ total scattering measurements are increasingly utilized to follow atomic and nanoscale structural details of phase transitions and other transient processes in materials. This contribution presents an automated method and associated tool set to analyze series of diffraction and pair distribution function data with a linear combination of end-member states. It is demonstrated that the combinatorial appraisal of transition states (CATS) software tracks phase changes, relative phase fractions and length scales of interest in experimental data series. Here it is further demonstrated, using a series of local structure data simulations, that the misfit of such a model can reveal details of phase aggregation and growth related to the pair distribution function's sensitivity to interphase correlations. CATS may be applied to quantitative evaluation of many transient processes, including amorphous-to-crystalline phase transitions, the evolution of solid-solution behaviors, the precipitation and growth of aggregates, and other atomic to nanoscale details of crystallization and phase transformation phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Multi-scale structural analysis of swift heavy ion-irradiated ZrO 2 and HfO 2

The radiation-induced monoclinic-to-tetragonal phase transition in ZrO 2 and HfO 2 has been the subject of many investigations, but the transformation pathways and underlying structural mechanisms are still not well understood. In this study, microcrystalline powder samples of ZrO 2 and HfO 2 were irradiated with 946 MeV and 1470 MeV Au ions to a wide fluence range up to 3 × 10 13 ions/cm 2 . To characterize beam-induced structural modifications across all spatial length scales, complementary experimental techniques such as synchrotron X-ray diffraction and spallation neutron total scattering were used. The phase evolution of the tetragonal polymorph with increasing ion fluence is accurately described by a heterogeneous track-overlap model that incorporates both direct- and double-impact processes. These damage accumulation processes are an expression of a core-shell ion track morphology that depends on irradiation conditions and target material. Neutron pair distribution function analysis revealed that ion-beam-induced tetragonal ZrO 2 is merely a configurational average of short-range orthorhombic (Pbcn) domains stabilized by a dense network of domain walls. Furthermore, this knowledge is critical for a better understanding of how crystalline-to-crystalline phase transformations proceed at the atomic scale under extreme conditions.

Monoclinic-to-tetragonal phase transformation↗
DOE OSTI2023

The Mechanism of Fluorine Doping for the Enhanced Lithium Storage Behavior in Cation-Disordered Cathode Oxide

Li-rich cation-disordered rock-salt (DRX) materials have emerged as promising candidates for high-capacity oxide cathodes. Their fluorinated variants have shown improved cycling stability with effectively suppressed oxygen loss. However, a comprehensive understanding of how fluorination impacts the multiscale structure and lithium transportation in DRX remains elusive in experiments. In this study, the neutron total scattering technique in conjunction with the advanced reverse Monte Carlo (RMC) fitting method is employed to characterize the intricate structure of Li 1.16 Ti 0.37 Ni 0.37 Nb 0.1 O 2 (LTNNO) and the fluorinated Li 1.2 Ti 0.35 Ni 0.35 Nb 0.1 O 1.8 F 0.2 (LTNNOF). Through rigorous statistical analysis, the multiscale structural evolution upon fluorination is quantified from atomic (≤5 Å) to long-range scale (≈100 Å). The local Li-rich environments around F induce a modest 2.4% increment in the number of fast Li 0TM (transition metal) channels. Crucially, at a broader scale, the proportion of 0TM channels participating in percolation increases significantly from 2.9% in LTNNO to 8.7% in LTNNOF. Fluorination improves the capacity release mainly through merging isolated fast Li channels into the percolation network. This work experimentally unravels the multiscale mechanism of fluorination-induced performance improvement in DRX materials and highlights the necessity of adopting an advanced RMC fitting method to obtain a full view of the complex structural features in developing high-capacity DRX cathodes.

25 ENERGY STORAGE↗
DOE OSTI2022

Correlating hidden local structural distortion with antiferroelectric-ferroelectric transition in PbZrO 3 -based perovskites

Externally stimulated antiferroelectric-ferroelectric (AFE-FE) transition makes AFE materials attractive for many applications ranging from energy storage to sensing. This transition-mediated macroscopic electrical characteristics have been extensively investigated, yet the underlying structural evolution remains poorly understood. Herein, we study the local- and long-range structural evolutions in the Nb-doped Pb(Zr,Sn,Ti)O 3 perovskites by in-situ X-ray total scattering and diffraction, which show three different types of AFE-FE transitions. The evolution of long-range structure from diffraction and local structure identified by atomic pair distribution function (PDF) are consistent well with the phase transition behavior indicated by macroscopic polarization/strain measurements, while discrepancies exist. Interestingly, frequently employed long-range structure picture that the uniform AFE pseudo-tetragonal to FE rhombohedral transformation is insufficient to understand the distinct composition-dependent AFE-FE transition behaviours. Instead, the reversibility of this transition correlates with the chemically sensitive local atomic displacements revealed by newly developed in-situ PDF. The critical electric field of transition is associated with the local structural differences between the AFE and FE state. The macroscopic electrostrains can be well estimated by the phase transition associated lattice strain and domain alignment from in-situ synchrotron XRD data, while the local strains calculated from in-situ PDFs are found to be much lower. Finally, these results provide a fresh insight into the AFE-FE transition, and advance the understanding of structure-property relationships in AFE materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Anisotropic structure in a vapor-deposited Pd-based metallic glass

The understanding of the structure of amorphous solids beyond nearest-neighbors has long been sought after. While recent works have demonstrated evidence for medium-range ordering and its importance for the physical properties of glassy systems, few have investigated mesoscopic structural correlations beyond a few nanometers. In this work, combining X-ray nano-diffraction with high-energy X-ray total scattering with a small focus, we have not only found structural anisotropy in a vapor-deposited Pd 77.5 Cu 6 Si 16.5 metallic glass sample which appears to show two distinct and well-defined structures in different directions, but also obtained detailed characterizations of this anisotropic structure in real space. Upon annealing, the sample loses the long-range anisotropy, and at the same time, it appears to densify with a contraction of higher-order coordination shells. In light of recent works, our results may indicate a transition between two structures in the sample with different densities, medium-range ordering, and degrees of anisotropy. We expect these results to be relevant to a larger family of metallic glass systems, where similar discoveries may be made with the use of high-quality, small-focus X-ray beams.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Revealing key structures for reversible sulfur redox in amorphous polymeric sulfur

Amorphous polymeric sulfur cathodes, such as sulfurized polyacrylonitrile (SPAN), enable high-energy lithium-sulfur batteries without cobalt or nickel, leveraging abundant sulfur. However, the limited in situ understanding of their synthesis and electrochemistry has impeded targeted optimization. Here, in this study, we integrate operando high-energy total scattering with sulfur K-edge X-ray absorption spectroscopy to monitor SPAN's formation and cycling in real time. Our results show that S-C bond formation halts further fusion of cyclized polyacrylonitrile, fostering π-π stacking and a transition from long-chain to short-chain sulfur-critical for reversible sulfur redox. These features synergistically minimize polysulfide dissolution and charge-transfer resistance, enabling optimized SPAN to achieve high capacity retention over 1,000 cycles. Operando X-ray absorption spectroscopy reveals that residual protons drive thiol-thione tautomerism, with lithium replacement during the first discharge causing ~20% irreversible capacity loss. To enhance performance, minimizing -NH groups and expanding pyridine networks are key. These findings transform SPAN optimization from empirical tuning to mechanism‑guided engineering and point the way towards sulfur loadings and energy densities competitive with state‑of‑the‑art Li‑ion cathodes.

25 ENERGY STORAGE↗
DOE OSTI2020

Generation of the Thermal Scattering Law of Uranium Dioxide with Ab Initio Lattice Dynamics to Capture Crystal Binding Effects on Neutron Interactions

Scattering of thermal neutrons and Doppler broadening of epithermal neutron resonances in uranium and its compounds may be sensitive to crystal binding. The thermal scattering law (TSL) for uranium dioxide, which captures crystal binding effects, has been reevaluated for ENDF/B-VIII.0. Phonon spectra were generated using ab initio lattice dynamics for the paramagnetic phase and validated against experiment. Improved agreement with the Debye-Waller coefficient as a function of temperature is found relative to the spectrum used for the ENDF/B-VII.1 evaluation. The TSL was generated using the phonon expansion method within the NJOY nuclear data processing package and was found to be in reasonable agreement with inelastic neutron scattering measurements. The present evaluation predicts a reduction in the inelastic scattering cross section relative to ENDF/B-VII.1 and a total scattering cross section consistent with neutron transmission experiments

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2004

Plate Scattering Visualization: Images, Near Fields, Currents, and Far Field Patterns

This paper presents a case study of a simple yet robust target for demonstration of the EM visualization process. A five lambda square plate exhibits many scattering mechanisms depending on excitation angle and polarization: specular scattering, leading and trailing edge diffraction, traveling wave, and edge wave scattering. Bistatic k space radiation images, currents maps, and near scattered / total fields are examined for each of these scattering mechanisms.

Shaeffer, John↗
DOE OSTI2022

Retrieval of the sea spray aerosol mode from submicron particle size distributions and supermicron scattering during LASIC

Abstract. Improved quantification of sea spray aerosol concentration and size is important for determining aerosol effects on clouds and the climate, though attempts to accurately capture the size distribution of the sea spray mode remain limited by the availability of supermicron size distributions. In this work, we introduce a new approach to retrieving lognormal mode fit parameters for a sea spray aerosol mode by combining submicron size distributions with supermicron scattering measurements using a Mie inversion. Submicron size distributions were measured by an ultra-high-sensitivity aerosol spectrometer (UHSAS), and supermicron scattering was taken as the difference between <10 µm and <1 µm three-wavelength integrating nephelometer measurements (NEPH). This UHSAS-NEPH method was applied during background marine periods of the Department of Energy Atmospheric Radiation Measurement Layered Atlantic Smoke Interactions with Clouds (LASIC) campaign on Ascension Island (November 2016–May 2017), when the contribution of sea spray aerosol was expected to represent a large fraction of the aerosol mass and total scattering. Lognormal sea spray modal parameters were retrieved from comparisons between nephelometer measurements and a lookup table of Mie theory-simulated scattering coefficients for low-error solutions that minimized the 0.4–1 µm residual in the UHSAS size distribution. We evaluated the UHSAS-NEPH method with a set of clean marine measurements in the North Atlantic that included supermicron size and chemical measurements, showing that measured supermicron size distributions are needed to constrain the sea spray number concentration but that mass concentration was reasonably characterized using supermicron scattering. For LASIC, the UHSAS-NEPH method retrieved sea spray mode properties for approximately 88 % of the background marine times when the scattering variability and total particle concentration were low (<± 5 Mm−1 and <400 cm−3, respectively), with mass mean diameter ranging from 0.6 to 1.9 µm (1.47 ± 0.17 µm), modal width ranging from 1.1 to 3.97 (2.4±0.3), and mass concentration ranging from 0.18 to 23.0 µg m−3 (8.37. ± 4.1 µg m−3). The measured nephelometer scattering at three wavelengths was found to constrain the mode width marginally at the largest particle sizes in the absence of additional size and chemical measurements for defining parameters for the Mie solutions. Comparing UHSAS-NEPH retrievals to those of a fitting algorithm applied only to the submicron UHSAS number size distribution showed that correlations between retrieved mass concentration and the available mass-based sea spray tracers (coarse scattering, wind speed, and chloride) are low when supermicron measurements are not considered. This work demonstrates the added value of supermicron scattering measurements for retrieving reasonable sea spray mass concentrations, providing the best-available observationally constrained estimate of the sea spray mode properties when supermicron size distribution measurements are not available.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Spatiotemporal Studies of Soluble Inorganic Nanostructures with X‐rays and Neutrons

Abstract This Review addresses the use of X‐ray and neutron scattering as well as X‐ray absorption to describe how inorganic nanostructured materials assemble, evolve, and function in solution. We first provide an overview of techniques and instrumentation (both large user facilities and benchtop). We review recent studies of soluble inorganic nanostructure assembly, covering the disciplines of materials synthesis, processes in nature, nuclear materials, and the widely applicable fundamental processes of hydrophobic interactions and ion pairing. Reviewed studies cover size regimes and length scales ranging from sub‐Ångström (coordination chemistry and ion pairing) to several nanometers (molecular clusters, i.e. polyoxometalates, polyoxocations, and metal‐organic polyhedra), to the mesoscale (supramolecular assembly processes). Reviewed studies predominantly exploit 1) SAXS/WAXS/SANS (small‐ and wide‐angle X‐ray or neutron scattering), 2) PDF (pair‐distribution function analysis of X‐ray total scattering), and 3) XANES and EXAFS (X‐ray absorption near‐edge structure and extended X‐ray absorption fine structure, respectively). While the scattering techniques provide structural information, X‐ray absorption yields the oxidation state in addition to the local coordination. Our goal for this Review is to provide information and inspiration for the inorganic/materials science communities that may benefit from elucidating the role of solution speciation in natural and synthetic processes.

Yin, Jia‐Fu↗
DOE OSTI2022

The importance of phonon spectrum measurements for accurate prediction of thermal scattering laws [Slides]

Although approximate phonon spectra (e.g. Debye model) are sufficient to reproduce integral quantities (e.g. total INS cross section) in reasonable agreement with the measured data, more accurate phonon spectra are needed to achieve agreement with the differential data. SANS component is essential for reproducing the total scattering cross section; this is the case for nanodiamonds and other materials where SANS components are present (such as porous materials like nuclear graphite). A format proposal for SANS data in ENDF or GNDS is needed. Therefore, differential (e.g. phonon spectrum) and integral (e.g. total cross section) measurements are necessary in the process of creating an ENDF evaluation. We have successfully developed a method by which ENDF evaluations can be directly compared to the relevant experimentally measured quantities. INS experiments at SNS, ILL, ISIS, and, in the future, ESS, as well as total cross section measurements at the VESUVIO instrument at ISIS, are accessible through user programs.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Improvements to Thermal Neutron Scattering Law of CH{sub 2}

MCNP, as a widely accepted simulation tool, depends heavily on evaluated nuclear data found in current ENDF libraries. Modeling CH{sub 2} (polyethylene), as one of the prominent moderators, is of high importance for many applications such as spent fuel storage or shipping systems. Current thermal scattering S (α, β) evaluations are based on theoretical calculations of the phonon spectrum that are usually adjusted to match the energy dependent total scattering cross section. Double differential scattering data is not always available and thus rarely used in the evaluation. In this work double differential scattering measurements were used to obtain a phonon spectrum that can be used to generate a thermal scattering evaluation. This procedure resulted in better agreement with the experimental total cross section of CH{sub 2} and better agreement with double differential scattering experiments. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Spatiotemporal Studies of Soluble Inorganic Nanostructures with X‐rays and Neutrons

This Review addresses the use of X-ray and neutron scattering as well as X-ray absorption to describe how inorganic nanostructured materials assemble, evolve, and function in solution. We first provide an overview of techniques and instrumentation (both large user facilities and benchtop). We review recent studies of soluble inorganic nanostructure assembly, covering the disciplines of materials synthesis, processes in nature, nuclear materials, and the widely applicable fundamental processes of hydrophobic interactions and ion pairing. Reviewed studies cover size regimes and length scales ranging from sub-Ångström (coordination chemistry and ion pairing) to several nanometers (molecular clusters, i.e. polyoxometalates, polyoxocations, and metal-organic polyhedra), to the mesoscale (supramolecular assembly processes). Reviewed studies predominantly exploit 1) SAXS/WAXS/SANS (small- and wide-angle X-ray or neutron scattering), 2) PDF (pair-distribution function analysis of X-ray total scattering), and 3) XANES and EXAFS (X-ray absorption near-edge structure and extended X-ray absorption fine structure, respectively). While the scattering techniques provide structural information, X-ray absorption yields the oxidation state in addition to the local coordination. Our goal for this Review is to provide information and inspiration for the inorganic/materials science communities that may benefit from elucidating the role of solution speciation in natural and synthetic processes.

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

Excitation of Nonradiating Anapoles in Dielectric Nanospheres

Although the study of nonradiating anapoles has long been part of fundamental physics, the dynamic anapole at optical frequencies was only recently experimentally demonstrated in a specialized silicon nanodisk structure. In this article, we report excitation of the electrodynamic anapole state in isotropic silicon nanospheres using radially polarized beam illumination. The superposition of equal and out-of-phase amplitudes of the Cartesian electric and toroidal dipoles produces a pronounced dip in the scattering spectra with the scattering intensity almost reaching zero-a signature of anapole excitation. The total scattering intensity associated with the anapole excitation is found to be more than 10 times weaker for illumination with radially vs linearly polarized beams. Our approach provides a simple, straightforward alternative path to realizing nonradiating anapole states at the optical frequencies.

36 MATERIALS SCIENCE↗
NASA NTRS1995

An Investigation of Multipath Effects on the GPS System During Auto-Rendezvous and Capture

The proposed use of a Cargo Transport Vehicle (CTV) to carry hardware to the Space Station Freedom (SSF) during the construction phase of the SSF project requires remote maneuvering of the CTV. The CTV is not a manned vehicle. Obtaining the relative positions of the CTV and SSF for remote auto-rendezvous and capture (AR&C) scenarios will rely heavily on the Global Positioning System (GPS). The GPS system is expected to guide the CTV up to a distance of 100 to 300 meters from the SSF. At some point within this range, an optical docking system will take over the remote guidance for capture. During any remote guidance by GPS it is possible that significant multipath signals may be caused by large objects in the vicinity of the module being remotely guided. This could alter the position obtained by the GPS system from the actual position. Due to the nature of the GPS signals, it has been estimated that if the difference in distance between the Line of Sight (LOS) path and the multipath is greater than 300 meters, the GPS system is capable of discriminating between the direct signal and the reflected (or multipath) signal. However, if the path difference is less than 300 meters, one must be concerned. This report details the work accomplished by the Electromagnetic Simulations Laboratory at Marquette University over the period December 1993 to May 1995. This work is an investigation of the strength and phase of a multipath signal arriving at the CTV relative to the direct or line of sight (LOS) signal. The signal originates at a GPS satellite in half geo-stationary orbit and takes two paths to the CTV: (1) the direct or LOS path from the GPS satellite to the CTV; and (2) a scattered path from the GPS satellite to the SSF module and then to the CTV. The scattering from a cylinder has been computed using the physical optics approximation for the current. No other approximations or assumptions have been made including no assumptions regarding the far field or Fresnel field approximations. The integrations required to obtain the scattered field have been computed numerically using an N dimensional Romberg integration. The total scattered electric field is then projected onto the RCP component in the direction of propagation only. The direct or line of sight signal is then used to compute the relative strength and phase of the scattered field. The trajectory of the CTV has been parameterized into 4,214 points that are calculated for each of the geometries investigated. The motion of the CTV between points is small enough for the magnitude data (dB down from direct signal) to appear very smooth; however, because of the distances and wavelengths involved, the phase of the scattered field relative to the direct signal varies very rapidly.

Richie, James E.↗
NASA NTRS1973

Interpretation of glory undulations in scattering cross sections Amplitudes

Information on the interaction potential contained in the undulations in the energy dependence of the total scattering cross section is deduced by measuring the undulation amplitude. The amplitude is interpreted with emphasis on features that are independent of any specific assumptions about the form of the interaction potential. It is shown that the previously measured spacings of the undulations describe the area of the potential well, whereas the amplitudes provide a measure of the force in the vicinity of the distance of closest approach. This information can be used to test proposed potential models and to suggest ways of improving inadequate models; if the predicted spacing is too large, then the area of the well of the model is too small, and if the predicted amplitude is too small, then the repulsive wall of the potential is too steep.

Greene, E. F.↗
DOE OSTI2017

Development of an ejecta particle size measurement diagnostic based on Mie scattering

The goal of this work is to determine the feasibility of extracting the size of particles ejected from shocked metal surfaces (ejecta) from the angular distribution of light scattered by a cloud of such particles. The basis of the technique is the Mie theory of scattering, and implicit in this approach are the assumptions that the scattering particles are spherical and that single scattering conditions prevail. The meaning of this latter assumption, as far as experimental conditions are concerned, will become clear later. The solution to Maxwell’s equations for spherical particles illuminated by a plane electromagnetic wave was derived by Gustav Mie more than 100 years ago, but several modern treatises discuss this solution in great detail. The solution is a complicated series expansion of the scattered electric field, as well as the field within the particle, from which the total scattering and absorption cross sections as well as the angular distribution of scattered intensity can be calculated numerically. The detailed nature of the scattering is determined by the complex index of refraction of the particle material as well as the particle size parameter, x, which is the product of the wavenumber of the incident light and the particle radius, i.e. x = 2rπ= λ. Figure 1 shows the angular distribution of scattered light for different particle size parameters and two orthogonal incident light polarizations as calculated using the Mie solution. It is obvious that the scattering pattern is strongly dependent on the particle size parameter, becoming more forward-directed and less polarizationdependent as the particle size parameter increases. This trend forms the basis for the diagnostic design.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1991

Calculation of far-field scattering from nonspherical particles using a geometrical optics approach

A numerical method was developed using geometrical optics to predict far-field optical scattering from particles that are symmetric about the optic axis. The diffractive component of scattering is calculated and combined with the reflective and refractive components to give the total scattering pattern. The phase terms of the scattered light are calculated as well. Verification of the method was achieved by assuming a spherical particle and comparing the results to Mie scattering theory. Agreement with the Mie theory was excellent in the forward-scattering direction. However, small-amplitude oscillations near the rainbow regions were not observed using the numerical method. Numerical data from spheroidal particles and hemispherical particles are also presented. The use of hemispherical particles as a calibration standard for intensity-type optical particle-sizing instruments is discussed.

Hovenac, Edward A.↗