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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Simulation and analysis of small angle scattering (SAS) patterns of Ni-based superalloy microstructures generated by a phase-field model

This paper investigates the relationship between microstructural features and small-angle scattering (SAS) patterns in Ni-based superalloys using a combined phase-field and SAS simulation approach coupled with microstructure analyses. The simulated SAS patterns accurately capture key experimental observations previously reported in the literature, including the time-dependent transition from circular to square-shaped precipitates and the development of anisotropic SAS patterns. Importantly, our analysis reveals the correlations between characteristic length scales extracted from SAS profiles and microstructural descriptors, such as precipitate size and inter-precipitate distance. These findings provide a comprehensive understanding of the link between SAS profiles and microstructure evolution in Ni-based superalloys, offering valuable insights for materials characterization and design.

Microstructure↗
DOE OSTI2021

Understanding magnetic phase coexistence in Ru 2 Mn 1-x Fe x Sn Heusler alloys: A neutron scattering, thermodynamic, and phenomenological analysis

The random substitutional solid solution between the antiferromagnetic (AFM) full-Heusler alloy Ru 2 MnSn and the ferromagnetic (FM) full-Heusler alloy Ru 2 FeSn provides a rare opportunity to study FM-AFM phase competition in a near-lattice-matched, cubic system, with full solubility. At intermediate x in Ru 2 Mn 1-x Fe x Sn this system displays suppressed magnetic ordering temperatures, spatially coexisting FM and AFM order, and strong coercivity enhancement, despite rigorous chemical homogeneity. Here, we construct the most detailed temperature- and x-dependent understanding of the magnetic phase competition and coexistence in this system to date, combining wide-temperature-range neutron diffraction and small-angle neutron scattering with magnetometry and specific heat measurements on thoroughly characterized polycrystals. A complete magnetic phase diagram is generated, showing FM-AFM coexistence between x ≈ 0.30 and x ≈ 0.70. Furthermore, important insight is gained from the extracted length scales for magnetic phase coexistence (25–100 nm), the relative magnetic volume fractions and ordering temperatures, and remarkable x-dependent trends in magnetic and electronic contributions to specific heat. An unusual feature in the magnetic phase diagram (an intermediate FM phase) is also shown to arise from an extrinsic effect related to a minor Ru-rich secondary phase. The established magnetic phase diagram is then discussed with the aid of phenomenological modeling, clarifying the nature of the mesoscale phase coexistence with respect to the understanding of disordered Heisenberg models.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Mechanism of structural colors in binary mixtures of nanoparticle-based supraballs

Inspired by structural colors in avian species, various synthetic strategies have been developed to produce noniridescent, saturated colors using nanoparticle assemblies. Nanoparticle mixtures varying in particle chemistry and size have additional emergent properties that affect the color produced. For complex multicomponent systems, understanding the assembled structure and a robust optical modeling tool can empower scientists to identify structure-color relationships and fabricate designer materials with tailored color. Here, we demonstrate how we can reconstruct the assembled structure from small-angle scattering measurements using the computational reverse-engineering analysis for scattering experiments method and use the reconstructed structure in finite-difference time-domain calculations to predict color. We successfully, quantitatively predict experimentally observed color in mixtures containing strongly absorbing nanoparticles and demonstrate the influence of a single layer of segregated nanoparticles on color produced. The versatile computational approach that we present is useful for engineering synthetic materials with desired colors without laborious trial-and-error experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Cross-Cutting Software Solutions in Support of Experimental Analysis Challenges at National Scattering Facilities

Rapid improvements in instrumentation at neutron and light source combined with new capabilities in computing, data analytics, and machine learning offer unprecedented scientific capabilities to address fundamental and applied science questions in a wide area of subjects from quantum materials to biological systems. In order to make these capabilities accessible to the broader scientific community, significant developments are needed related to workflow spanning from experimental control to advanced materials simulations as well as the underpinning scientific software. In this chapter, we explore these needs and recent developments at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory. A central part of the workflow at the SNS is the data reduction framework Mantid which is developed as a partnership between European and US neutron-scattering facilities.

Proffen, Thomas↗
NASA NTRS1975

The Mariner 5 ultraviolet photometer experiment - Analysis of Rayleigh-scattered and 1304-A radiation from Venus

Airglow measurements of the disk of Venus, made by the ultraviolet photometer on Mariner 5 on October 19, 1967, are analyzed to determine the sources of the observed emission. Rayleigh-scattering models for a semi-infinite atmosphere are used to determine the scale height and single-scattering albedo of the scatterer and to determine the 1304-A emission rate. It is found that (1) the scale height of the Rayleigh-scattered radiation is about 4.5 km, (2) the single-scattering albedo near 2000 A is about 0.8, and (3) 500 R of 1304-A radiation is detected at solar zenith angles between 90 and 95 deg.

Anderson, D. E., Jr.↗
NASA NTRS1980

Atmospheric particulate analysis using angular light scattering

Using the light scattering matrix elements measured by a polar nephelometer, a procedure for estimating the characteristics of atmospheric particulates was developed. A theoretical library data set of scattering matrices derived from Mie theory was tabulated for a range of values of the size parameter and refractive index typical of atmospheric particles. Integration over the size parameter yielded the scattering matrix elements for a variety of hypothesized particulate size distributions. A least squares curve fitting technique was used to find a best fit from the library data for the experimental measurements. This was used as a first guess for a nonlinear iterative inversion of the size distributions. A real index of 1.50 and an imaginary index of -0.005 are representative of the smoothed inversion results for the near ground level atmospheric aerosol in Tucson.

Hansen, M. Z.↗
NASA NTRS1980

Atmospheric particulate analysis using angular light scattering

Using light scattering matrix elements measured by a polar nephelometer, a procedure for estimating the characteristics of atmospheric particulates was developed. A theoretical library data set of scattering matrices derived from Mie theory was tabulated for a range of values of the size parameter and refractive index typical of atmospheric particles. Integration over the size parameter yielded the scattering matrix elements for a variety of hypothesized particulate size distributions. A least squares curve fitting technique was used to find a best fit for the experimental measurements. This was used as a first guess for a nonlinear iterative inversion of the size distribution. A real index of 1.50 and an imaginary index of -0.005 are representative of the smoothed inversion results for the near ground level atmospheric aerosol in Tucson.

Hansen, M. Z.↗
NASA NTRS1988

Analysis of the EM scattering from arbitrary open-ended waveguide cavities using axial Gaussian Beam tracking

The electromagnetic (EM) scattering from a planar termination located inside relatively arbitrarily shaped open-ended waveguide cavities with smoothly curved interior walls is analyzed using a Gaussian Beam (GB) expansion of the incident plane wave fields in the open end. The cavities under consideration may contain perfectly-conducting interior walls with or without a thin layer of material coating, or the walls may be characterized by an impedance boundary condition. In the present approach, the GB's are tracked only to the termination of the waveguide cavity via beam reflections from interior waveguide cavity walls. The Gaussian beams are tracked approximately only along their beam axes; this approximation which remains valid for relatively well focussed beams assumes that an incident GB gives rise to a reflected GB with parameters related to the incident beam and the radius of curvature of the wall. It is found that this approximation breaks down for GB's which come close to grazing a convex surface and when the width of the incident beam is comparable to the radius of curvature of the surface. The expansion of the fields at the open end depend on the incidence angle only through the expansion coefficients, so the GB's need to be tracked through the waveguide cavity only once for a wide range of incidence angles. At the termination, the sum of all the GB's are integrated using a result developed from a generalized reciprocity principle, to give the fields scattered from the interior of the cavity. The rim edge at the open end of the cavity is assumed to be sharp and the external scattering from the rim is added separately using Geometrical Theory of Diffraction. The results based on the present approach are compared with solutions based on the hybrid asymptotic modal method. The agreement is found to be very good for cavities made up of planar surfaces, and also for cavities with curved surfaces which are not too long with respect to their width.

Burkholder, R. J.↗
NASA NTRS1988

Analysis of the light scattering interferometry for spheres larger than the light wavelength

A theoretical model, based on the geometrical optics approach, has been developed to simulate various aspects of the phase Doppler particle analyzer (PDPA). The model has taken into consideration the non-uniform (Gaussian) illumination of the particles as they pass through the probe volume. Instrument response curves have been generated for various scattering angles by performing spatial and temporal integration of the scattered intensity distribution over the receiver surface. Experimental and theoretical investigations have established the applicability of this instrument to both forward and backscatter angles.

Bachalo, W. D.↗
NASA NTRS1996

Demonstration and Analysis of Filtered Rayleigh Scattering Flow Field Diagnostic System

Filtered Rayleigh Scattering (FRS) is a diagnostic technique which measures velocity, temperature, and pressure by determining Doppler shift, total intensity, and spectral line shape of laser induced Rayleigh-Brillouin scattering. In the work reported here, this is accomplished by using a narrow line width, injection seeded Nd-YAG laser sheet to induce Rayleigh-Brillouin scattering from a gas flow. This light is passed through an optical notch filter, and transmitted light is imaged onto an intensified charge coupled display (CCD) camera. By monitoring the grayscale value at a particular pixel while the laser frequency is tuned, the convolution between the Rayleigh-Brillouin scattering profile and the filter transmission profile is attained. Since the filter profile can be independently measured, it can be deconvolved from the measuring signal, yielding the Rayleigh-Brillouin scattering profile. From this profile, flow velocity, temperature, and pressure are determined. In this paper the construction and characterization of the optical notch filter and a newly developed frequency apparatus are discussed.

Forkey, Joseph N.↗
DOE OSTI2023

Ab Initio Evaluation of Plutonium Dioxide $S(α,β)$ and Thermal Neutron Cross Sections

Plutonium Dioxide (PuO 2 ) is an advanced fuel-cycle nuclear fuel material for thermal and fast reactors, with a melting point at 3261.8 K and thermal conductivity above 3 Wm -1 K -1 for temperatures below 1500 K. Plutonium from spent UO 2 is reprocessed to form chemically stable mixed oxide (MOX) fuel. In contrast to metallic fuels, the low PuO 2 conductivity results in high thermal gradients between fuel center and surface, resulting in structural annealing and efficient fission product migration over burnup. Crystal binding affects the doppler broadening of epithermal resonances for nuclear fuels and scattering behavior of thermal neutrons. Currently, there is no ENDF/B Thermal Scattering Law, i.e., $S(α,β)$, evaluation for PuO 2 , only free atom cross sections for Plutonium and Oxygen, respectively, which neglect lattice contributions to total cross section. Herein, ab initio lattice dynamics (AILD) techniques are employed to calculate the phonon density of states (DOS) using spin-orbit-coupling density functional theory (DFT) to predict the PuO2 paramagnetic ground-state structure. These results highlight the evaluation of $S(α,β)$ for Plutonium and Oxygen, respectively in PuO 2 and consequential generation of thermal neutron scattering cross sections for high fidelity criticality safety analysis and reactor calculations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Qualitative and quantitative enhancement of parameter estimation for model-based diagnostics using automatic differentiation with an application to inertial fusion

Parameter estimation using observables is a fundamental concept in the experimental sciences. Mathematical models that represent the physical processes can enable reconstructions of the experimental observables and greatly assist in parameter estimation by turning it into an optimization problem which can be solved by gradient-free or gradient-based methods. In this work, the recent rise in flexible frameworks for developing differentiable scientific computing programs is leveraged in order to dramatically accelerate data analysis of a common experimental diagnostic relevant to laser–plasma and inertial fusion experiments, Thomson scattering. A differentiable Thomson-scattering data analysis tool is developed that uses reverse-mode automatic differentiation (AD) to calculate gradients. By switching from finite differencing to reverse-mode AD, three distinct outcomes are achieved. First, gradient descent is accelerated dramatically to the extent that it enables near real-time usage in laser–plasma experiments. Second, qualitatively novel quantities which require $\mathcal{O}(10^3)$ parameters can now be included in the analysis of data which enables unprecedented measurements of small-scale laser–plasma phenomena. Third, uncertainty estimation approaches that leverage the value of the Hessian become accurate and efficient because reverse-mode AD can be used for calculating the Hessian.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Quantifying dispersity in size and shape of nanoparticles from small-angle scattering data using machine learning based CREASE

Here, we use machine learning (ML) enhanced computational reverse engineering analysis of scattering experiments (CREASE) to interpret small-angle X-ray scattering (SAXS) data obtained from a system of nanoparticles without a priori knowledge of their exact shapes (e.g. spheres or ellipsoids), sizes (0.5–50 nm) and distributions. The SAXS measurements yielded three categories of scattering profiles exhibiting 'strong', 'weak' and 'no' features. Diminishing features (e.g. broadening or disappearing peaks) in scattering profiles have always been attributed to the presence of significant dispersity in the system. Such featureless SAXS data are not suitable for traditional analysis using analytical models. If one were to fit a relevant analytical model (e.g. the lmfit analytical model for polydisperse spheres) to these 'weak' and 'no' SAXS profiles from our nanoparticle systems, one would obtain non-unique interpretations of the data. Relying on electron microscopy to identify the distributions of nanoparticle shapes and sizes is also unfeasible, especially in high-throughput synthesis and characterization loops. In such situations, to identify the distributions of particle sizes and shapes that could be present in the sample, one must rely on methods like ML-CREASE to interpret the data quickly and output all relevant interpretations about the structure present in the system. The ML-CREASE optimization loop takes the experimental scattering profile as input and outputs multiple candidate solutions whose computed scattering profiles match the SAXS profile input. The ML-CREASE method outputs distributions of relevant structural features, such as the volume fraction of the nanoparticles in the system and the mean and standard deviation of the particle size and aspect ratio, assuming a type of distribution (e.g. normal, log-normal) for size and aspect ratio. We find that, for the SAXS profiles analyzed here, accounting for the shape dispersity along with size dispersity of the nanoparticles using ML-CREASE improved the match between the computed scattering profiles and input experimental profiles.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1977

Comparison of finite source and plane wave scattering from corrugated surfaces

The choice of a plane wave to represent incident radiation in the analysis of scatter from corrugated surfaces was examined. The physical optics solution obtained for the scattered fields due to an incident plane wave was compared with the solution obtained when the incident radiation is produced by a source of finite size and finite distance from the surface. The two solutions are equivalent if the observer is in the far field of the scatterer and the distance from observer to scatterer is large compared to the radius of curvature at the scatter points, condition not easily satisfied with extended scatterers such as rough surfaces. In general, the two solutions have essential differences such as in the location of the scatter points and the dependence of the scattered fields on the surface properties. The implication of these differences to the definition of a meaningful radar cross section was examined.

Levine, D. M.↗