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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Size–strain separation in diffraction line profile analysis

Separation of size and strain effects on diffraction line profiles has been studied in a round robin involving laboratory instruments and synchrotron radiation beamlines operating with different radiation, optics, detectors and experimental configurations. The studied sample, an extensively ball milled iron alloy powder, provides an ideal test case, as domain size broadening and strain broadening are of comparable size. The high energy available at some synchrotron radiation beamlines provides the best conditions for an accurate analysis of the line profiles, as the size–strain separation clearly benefits from a large number of Bragg peaks in the pattern; high counts, reliable intensity values in low-absorption conditions, smooth background and data collection at different temperatures also support the possibility to include diffuse scattering in the analysis, for the most reliable assessment of the line broadening effect. However, results of the round robin show that good quality information on domain size distribution and microstrain can also be obtained using standard laboratory equipment, even when patterns include relatively few Bragg peaks, provided that the data are of good quality in terms of high counts and low and smooth background.

Scardi, P. (ORCID:0000000310973917)↗
DOE OSTI2015

Interfacial binding of divalent cations to calixarene-based Langmuir monolayers

The interactions of Langmuir monolayers produced through the self-assembly of an amphiphilic p-carboxycalix[4]arene with a series of divalent, fourth-period transition metals, at the air-water interface, were investigated. Changes in the interfacial behavior of 1 in response to the presence of CuCl 2 , CoCl 2 , MnCl 2 , and NiCl 2 were studied by means of Langmuir compression isotherms and Brewster angle microscopy (BAM). The measurements revealed that the self-assembly properties of 1 are significantly affected by Cu 2+ ions. The interactions of 1-based monolayers with Co 2+ and Cu 2+ ions were further investigated by means of synchrotron radiation-based X-ray reflectivity (XRR), X-ray near-total-reflection fluorescence (XNTRF), and grazing incidence X-ray diffraction (GIXD). XNTRF and XRR analyses revealed that the monolayer of 1 binds more strongly to Cu 2+ than Co 2+ ions. In the presence of relatively high concentrations of Cu 2+ ions in the subphase (1.4 × 10 -3 M), XNTRF exhibited anomalous depth profile behavior and GIXD measurements showed considerably strong diffuse scattering. Furthermore, both measurements suggest the formation of Cu 2+ clusters contiguous to the monolayer of 1.

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

Design, calibration, and performance of a uniaxial pressure cell for neutron scattering studies of quantum magnetism

Here we provide an overview of a pressure cell designed to apply uniaxial pressure to single crystals for the study, by neutron scattering techniques, of strongly correlated magnetic systems and, in particular, quantum magnets. A detailed overview of the pressure cell components, their requirements, and links to the scientific and technical specifications are presented. The pressure cell is able to accommodate a 200 mm 3 single crystal that can be pressurized up to 2 GPa at cryogenic temperatures. The pressure cell is consistent with the requirements of inelastic neutron scattering and, importantly, neutron polarization analysis. A particular strength of the uniaxial pressure cell is the highly uniform and low background for a wide scattering angle of 360° horizontally and ±20° vertically. We show the performance of the uniaxial pressure cell using a relevant neutron scattering instrument, the polarized diffuse scattering instrument, D7. The experiments confirm that the cell complies with the scientific and technical requirements. This uniaxial pressure cell will provide a useful additional tool in the sample environment suite available for the study of quantum magnetism.

47 OTHER INSTRUMENTATION↗
DOE OSTI2017

Electric field dependent local structure of ( K x N a 1 - x ) 0.5 B i 0.5 Ti O 3

The in situ x-ray pair-distribution function (PDF) characterization technique has been used to study the behavior of (K x Na 1–x ) 0.5 Bi 0.5 TiO 3 , as a function of electric field. As opposed to conventional x-ray Bragg diffraction techniques, PDF is sensitive to local atomic displacements, detecting local structural changes at the angstrom to nanometer scale. Several field-dependent ordering mechanisms can be observed in x = 0.15, 0.18 and at the morphotropic phase boundary composition x = 0.20. X-ray total scattering shows suppression of diffuse scattering with increasing electric-field amplitude, indicative of an increase in structural ordering. Analysis of PDF peaks in the 3–4-Å range shows ordering of Bi-Ti distances parallel to the applied electric field, illustrated by peak amplitude redistribution parallel and perpendicular to the electric-field vector. A transition from < 110 > to < 112 >-type off-center displacements of Bi relative to the neighboring Ti atoms is observable with increasing x. Analysis of PDF peak shift with electric field shows the effects of Bi-Ti redistribution and onset of piezoelectric lattice strain. Furthermore, the combination of these field-induced ordering mechanisms is consistent with local redistribution of Bi-Ti distances associated with domain reorientation and an overall increase in order of atomic displacements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Neutron time-of-flight reflectometer GRAINS with horizontal sample plane at the IBR-2 reactor: Possibilities and prospects

A new time-of-flight neutron reflectometer GRAINS with a horizontal sample plane (vertical scattering plane) has recently been put into operation at the pulsed reactor IBR-2 (JINR, Dubna). The scattering geometry applied makes it possible to carry out complex studies of nanostructured interfaces in solid and liquid states by measuring the specular reflectivity and the intensity of diffuse scattering of thermal neutrons from open surfaces and hidden interlayer boundaries, including solid-liquid interfaces, over a wide momentum transfer range. The classical analysis of specular reflectivity allows one to determine the scattering length density profile in the object under study in a direction perpendicular to the interface for a thickness of ~100 nm with a resolution of 1 nm. The analysis of off-specular (diffuse) neutron scattering makes it possible to characterize lateral correlations on surfaces and interlayer boundaries. The paper summarizes the first experience in the operation of the GRAINS reflectometer. The instrument characteristics are presented together with the possibilities for experiments with solid and liquid samples illustrated with simple systems. Further steps for the development of the reflectometer are discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Dynamic Tilting of Ferroelectric Domain Walls Caused by Optically Induced Electronic Screening

Optical excitation perturbs the balance of phenomena selecting the tilt orientation of domain walls within ferroelectric thin films. The high carrier density induced in a low-strain BaTiO3 thin film by an above-bandgap ultrafast optical pulse changes the tilt angle that 90° a/c domain walls form with respect to the substrate-film interface. The dynamics of the changes are apparent in time-resolved synchrotron x-ray scattering studies of the domain diffuse scattering. Tilting occurs at 298 K, a temperature at which the a/b and a/c domain phases coexist but is absent at 343 K in the better ordered single-phase a/c regime. Furthermore, phase coexistence at 298 K leads to increased domain-wall charge density, and thus a larger screening effect than in the single-phase regime. The screening mechanism points to new directions for the manipulation of nanoscale ferroelectricity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Efficient data reduction for time-of-flight neutron scattering experiments on single crystals

Event-mode data collection presents remarkable new opportunities for time-of-flight neutron scattering studies of collective excitations, diffuse scattering from short-range atomic and magnetic structures, and neutron crystallography. In these experiments, large volumes of the reciprocal space are surveyed, often using different wavelengths and counting times. These data then have to be added together, with accurate propagation of the counting errors. This paper presents a statistically correct way of adding and histogramming the data for single-crystal time-of-flight neutron scattering measurements. In order to gain a broader community acceptance, particular attention is given to improving the efficiency of calculations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1975

Modulation and diffusion theory of cosmic rays

Papers given on the modulation of galactic cosmic rays by the solar wind at the 14th International Cosmic Ray Conference are reviewed. Some of the topics treated in this review are Pioneer and Helios radial gradient measurement, heliolatitude effects in modulation models, diffusion (scattering) theory - including pitch angle diffusion diagrams - solar flare particle transport theory and cosmic ray fluctuations at neutron monitor energies.

Forman, M. A.↗
DOE OSTI2014

A new theory for X-ray diffraction

By considering the scattering distributed throughout space, there is an intensity enhancement at the Bragg angle even when the Bragg condition is not satisfied. This leads to an alternative explanation for the diffraction from powders and small crystals. This article proposes a new theory of X-ray scattering that has particular relevance to powder diffraction. The underlying concept of this theory is that the scattering from a crystal or crystallite is distributed throughout space: this leads to the effect that enhanced scatter can be observed at the ‘Bragg position’ even if the ‘Bragg condition’ is not satisfied. The scatter from a single crystal or crystallite, in any fixed orientation, has the fascinating property of contributing simultaneously to many ‘Bragg positions’. It also explains why diffraction peaks are obtained from samples with very few crystallites, which cannot be explained with the conventional theory. The intensity ratios for an Si powder sample are predicted with greater accuracy and the temperature factors are more realistic. Another consequence is that this new theory predicts a reliability in the intensity measurements which agrees much more closely with experimental observations compared to conventional theory that is based on ‘Bragg-type’ scatter. The role of dynamical effects (extinction etc.) is discussed and how they are suppressed with diffuse scattering. An alternative explanation for the Lorentz factor is presented that is more general and based on the capture volume in diffraction space. This theory, when applied to the scattering from powders, will evaluate the full scattering profile, including peak widths and the ‘background’. The theory should provide an increased understanding of the reliability of powder diffraction measurements, and may also have wider implications for the analysis of powder diffraction data, by increasing the accuracy of intensities predicted from structural models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Diffuse magnetic neutron scattering in the highly frustrated double perovskite Ba 2 YRuO 6

Here we investigated diffuse magnetic scattering in the highly frustrated double perovskite Ba 2 YRuO 6 using polarized neutrons. Consistent with previous reports, the material shows two apparent transitions at 47 and 36 K to an eventual type I face-centered-cubic magnetic ground state. The (100) magnetic reflection shows different behavior from the five other observed reflections upon heating from 1.8 K, with the former broadening well beyond the resolution limit near 36 K. Closer examination of the latter group reveals a small, but clear, increase in peak widths between 36 and 47 K, indicating that this regime is dominated by short-range spin correlations. Diffuse magnetic scattering persists above 47 K near the position of (100) to at least 200 K, consistent with strong frustration. Reverse Monte Carlo (RMC) modeling of the diffuse scattering from 45 to 200 K finds that the spin-spin correlations between nearest and next-nearest neighbors are antiferromagnetic and ferromagnetic, respectively, at temperatures near the upper ordering temperature, but both become antiferromagnetic and of similar magnitude above 100 K. The significance of this unusual crossover is discussed in light of the super-superexchange interactions between nearest and next-nearest neighbors in this material and the demands of type I order. The dimensionality of the correlations is addressed by reconstructing the scattering in the (hk0) plane using the RMC spin configurations. This indicates that one-dimensional spin correlations dominate at temperatures close to the first transition. In addition, a comparison between mean-field calculations and (hk0) scattering implies that further neighbor couplings play a significant role in the selection of the ground state. Finally, the results and interpretation are compared with those recently published for monoclinic Sr 2 YRuO 6 , and similarities and differences are emphasized.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Coupling of emergent octahedral rotations to polarization in (K,Na)NbO 3 ferroelectrics

Perovskite potassium sodium niobates, K 1-x Na x NbO 3 , are promising lead-free piezoelectrics. Their dielectric and piezoelectric characteristics peak near x = 0.5, but the reasons for such property enhancement remain unclear. We addressed this uncertainty by analyzing changes in the local and average structures across the x = 0.5 composition, which have been determined using simultaneous Reverse Monte Carlo fitting of neutron and X-ray total-scattering data, potassium EXAFS, and diffuse-scattering patterns in electron diffraction. Within the A-sites, Na cations are found to be strongly off-centered along the polar axis as a result of oversized cube-octahedral cages determined by the larger K ions. These Na displacements promote off-centering of the neighboring Nb ions, so that the Curie temperature and spontaneous polarization remain largely unchanged with increasing x, despite the shrinking octahedral volumes. The enhancement of the properties near x = 0.5 is attributed to an abrupt increase in the magnitude and probability of the short-range ordered octahedral rotations, which resembles the pre-transition behavior. Lastly, these rotations reduce the bond tension around Na and effectively soften the short Na-O bond along the polar axis - an effect that is proposed to facilitate reorientation of the polarization as external electric field is applied.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Novel trends in pair distribution function approaches on bulk systems with nanoscale heterogeneities

Novel materials for high performance applications increasingly exhibit structural order on the nanometer length scale; a domain where crystallography, the basis of Rietveld refinement, fails [1]. In such instances the total scattering approach, which treats Bragg and diffuse scattering on an equal basis, is a powerful approach. In recent years, the analysis of the total scattering data became an invaluable tool and the gold standard for studying nanocrystalline, nanoporous, and disordered crystalline materials. The data may be analyzed in reciprocal space directly, or Fourier transformed to the real-space atomic pair distribution function (PDF) and this intuitive function examined for local structural information. Here we give a number of illustrative examples, for convenience picked from our own work, of recent developments and applications of total scattering and PDF analysis to novel complex materials. There are many other wonderful examples from the work of others.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1981

Radio emission of sea surface at centimeter wavelengths and is fluctuations

The eigen thermal radio emission of the sea was examined as well as the agitated surface of the sea when the reflection (scattering) is similar in nature to diffused scattering. The contribution of this emission to the total emission of the sea is practically constant in time, and the time fluctuations of the radio emissions of the sea are basically determined only by a change in the eigen emission of the sea, connected with the agitation.

Tseytlin, N. M.↗
NASA NTRS1985

Spatial dependence of the local diffusion coefficient measured upstream of the November 12, 1978 interplanetary traveling shock

Characteristics of wuprathermal particles accelerated by quasi-parallel interplanetary traveling shocks have been generally explained in terms of a first order Fermi mechanism. Such models require diffusive scattering of particles upstream of the shock. This scattering is characterized by a local diffusion coefficient, kappa, which is determined by the local power density of waves in the upstream region. The dependence of the diffusion coefficient of suprathermal upstream protons on distance from the November 12, 1978 interplanetary traveling shock using a different approach is studied. Unlike previous studies this method, which is based on measurements of particle streaming and intensity gradients, does not rely on predictions. The local spatial variations of Kappa upstream of the November 12, 1978 shock have been chosen for study because the characteristics of this quasi-parallel shock have been extensively studied, and also because of its favorable geometry (i.e. B field nearly radial).

Gloeckler, G.↗
NASA NTRS1997

Surface Properties of the Moon, Venus and Small Bodies from Radar Observations

Studies of the moon during the period of the grant revolved around the issues of the possible presence of ice at the lunar poles and the determination of the electrical properties of the maria regoliths. The search for ice at the poles was conducted using measurements of the radar backscatter cross sections and circular polarization ratios measured from 125 m resolution Arecibo radar imagery at 13 cm wavelength obtained by Nicholas Stacy. No clear indication of the presence of ice was found in areas thought to be in permanent shadow from solar radiation. Then Cornell graduate student Greg Black modeled the radar backscattering behavior of the icy Galilean satellites using three wavelength measurements of their radar backscattering properties obtained with the Arecibo and Goldstone radars. The radar scattering properties of Europa, Ganymede, and Callisto are unlike those of any other object observed with planetary radars. They are strongly backscattering with specific radar cross sections that can exceed unity. Polarization ratios are also high, approx. 1.5, indicative of multiple scattering, and the echos follow a diffuse scattering law at all incident angles with no indication of quasi-specular reflections. 3) Most of our effort on small bodies went into developing and investigating methods for long baseline radar synthesis imaging of near-earth asteroids and comets. At X-band, the width of the synthesized beam of the Very Long Baseline Array (VLBA) is approximately 15 m at 0.03AU, a typical close approach distance for near-earth asteroids. A small amount of work was done analyzing Venus data from Arecibo and the Magellan mission.

Campbell, Donald B.↗
DOE OSTI2014

Reverse Monte Carlo modeling in confined systems

An extension of the well established Reverse Monte Carlo (RMC) method for modeling systems under close confinement has been developed. The method overcomes limitations induced by close confinement in systems such as fluids adsorbed in microporous materials. As a test of the method, we investigate a model system of {sup 36}Ar adsorbed into two zeolites with significantly different pore sizes: Silicalite-I (a pure silica form of ZSM-5 zeolite, characterized by relatively narrow channels forming a 3D network) at partial and full loadings and siliceous Faujasite (which exhibits relatively wide channels and large cavities). The model systems are simulated using grand canonical Monte Carlo and, in each case, its structure factor is used as input for the proposed method, which shows a rapid convergence and yields an adsorbate microscopic structure in good agreement with that of the model system, even to the level of three body correlations, when these are induced by the confining media. The application to experimental systems is straightforward incorporating factors such as the experimental resolution and appropriate q-sampling, along the lines of previous experiences of RMC modeling of powder diffraction data including Bragg and diffuse scattering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Efficient First-Principles Methodology for the Calculation of the All-Phonon Inelastic Scattering in Solids

Inelastic scattering experiments are key methods for mapping the full dispersion of fundamental excitations of solids in the ground as well as nonequilibrium states. A quantitative analysis of inelastic scattering in terms of phonon excitations requires identifying the role of multiphonon processes. Here, we develop an efficient first-principles methodology for calculating the all-phonon quantum mechanical structure factor of solids. We demonstrate our method by obtaining excellent agreement between measurements and calculations of the diffuse scattering patterns of black phosphorus, showing that multiphonon processes play a substantial role. The present approach constitutes a step towards the interpretation of static and time-resolved electron, x-ray, and neutron inelastic scattering data.

36 MATERIALS SCIENCE↗