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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↗

NASA NTRS1990

A finite element conjugate gradient FFT method for scattering

An extension of a two dimensional formulation is presented for a three dimensional body of revolution. With the introduction of a Fourier expansion of the vector electric and magnetic fields, a coupled two dimensional system is generated and solved via the finite element method. An exact boundary condition is employed to terminate the mesh and the fast fourier transformation (FFT) is used to evaluate the boundary integrals for low O(n) memory demand when an iterative solution algorithm is used. By virtue of the finite element method, the algorithm is applicable to structures of arbitrary material composition. Several improvements to the two dimensional algorithm are also described. These include: (1) modifications for terminating the mesh at circular boundaries without distorting the convolutionality of the boundary integrals; (2) the development of nonproprietary mesh generation routines for two dimensional applications; (3) the development of preprocessors for interfacing SDRC IDEAS with the main algorithm; and (4) the development of post-processing algorithms based on the public domain package GRAFIC to generate two and three dimensional gray level and color field maps.

Collins, Jeffery D.↗

DOE OSTI2016

INTERSTELLAR PICKUP ION PRODUCTION IN THE GLOBAL HELIOSPHERE AND HELIOSHEATH

Interstellar pickup ions (PUIs) play a significant part in mediating the solar wind (SW) interaction with the interstellar medium. In this paper, we examine the details of spatial variation of the PUI velocity distribution function (VDF) in the SW by solving the PUI transport equation. We assume the PUI distribution is isotropic resulting from strong pitch-angle scattering by wave–particle interaction. A three-dimensional model combining the MHD treatment of the background SW and neutrals with a kinetic treatment of PUIs throughout the heliosphere and the surrounding local interstellar medium has been developed. The model generates PUI power-law tails via second-order Fermi process. We analyze how PUIs transform across the heliospheric termination shock and obtain the PUI phase space distribution in the inner heliosheath including continuing velocity diffusion. Our simulated PUI spectra are compared with observations made by New Horizons , Ulysses , Voyager 1, 2 , and Cassini , and a satisfactory agreement is demonstrated. Some specific features in the observations, for example, a cutoff of PUI VDF at v = V {sub SW} and a f ∝ v {sup -5} tail in the reference frame of the SW, are well represented by the model.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Tuning structure of oppositely charged nanoparticle and protein complexes

Small-angle neutron scattering (SANS) has been used to probe the structures of anionic silica nanoparticles (LS30) and cationic lyszyme protein (M.W. 14.7kD, I.P. ∼ 11.4) by tuning their interaction through the pH variation. The protein adsorption on nanoparticles is found to be increasing with pH and determined by the electrostatic attraction between two components as well as repulsion between protein molecules. We show the strong electrostatic attraction between nanoparticles and protein molecules leads to protein-mediated aggregation of nanoparticles which are characterized by fractal structures. At pH 5, the protein adsorption gives rise to nanoparticle aggregation having surface fractal morphology with close packing of nanoparticles. The surface fractals transform to open structures of mass fractal morphology at higher pH (7 and 9) on approaching isoelectric point (I.P.)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Effect of microstructure and crystallographic texture on mechanical anisotropy of Ti-Nb microalloyed hot rolled 800 MPa HSLA steel

Highlights: • Anisotropy in yield strengthis attributed to the relatively stronger {332} . • γ-fiber with counter-balancing {111} and {111} could not induce anisotropy. • The maximum CVN value at 0° is attributed to the higher fraction of {113} and {112} . • The large anisotropy in CVN value, ~ 100 J is observed due to a weaker {332} and {554} . - Abstract: The impact toughness of a Ti+Nb HSLA steel plate, conventionally hot rolled in the austenitic region, were measured at four different directions at 0 °C, −20 °C and −40 °C respectively. The microstructure was characterised using light optical microscope, scanning electron microscope (SEM) followed by evaluation of hot rolled texture using X-ray diffraction (XRD) and orientation distribution function (ODF) obtained from electron back-scattered diffraction (EBSD). The anisotropy in the yield strength (YS) and Charpy impact toughness (CVN) were examined in the light of orientation distribution function (ODF) obtained from EBSD. The skeleton lines, showing intensity distribution, f(g), of the fcc-to-bcc transformation texture, namely the α-fiber (<110>∥ RD), the γ-fiber (<111>∥ ND) and ε-fiber (<110>∥ TD) are considered to explain the observed anisotropy along with microstructural features. The major components like, {112}<110>, {113}<110>, {332}<113>, {111}<112> and {111}<110>, their relative intensity distribution, are found to cause the observed anisotropy in yield strength and impact toughness. A stronger presence of {113}<110> component of the α-fiber over relatively weaker {332}<113> component of the ε-fiber further augments the observed toughness anisotropy. In absence of any microstructural banding, strong the presence of {113}<110> and {112}<110> can also cause delamination in ductile fracture mode.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Chemical Imaging of Atmospheric Particles

Airborne particles are very dynamic and highly reactive components of the Earth’s atmosphere. Their high surface area and water content provide a unique reaction environment for multiphase chemistry that continually modifies particle composition and properties that consequently impact air quality as well as concentrations of gas-phase species. By absorbing and scattering solar and terrestrial radiation, particles directly influence the planet’s radiative balance. Their indirect effects include modifying the nucleation, lifetime, and physical properties of clouds. Due to the sensitivity of the atmospheric environment to all these variables, fundamental studies of chemical transformations of atmospheric particles, their sources, continuously evolving composition, and physical properties are of highest research priority. Accurate descriptions of particles and their effects in the atmosphere require comprehensive information not only on the particle-type populations and their size distributions and concentrations, but also on the diversity and the spatial heterogeneity of chemical components within individual particles. Developments and applications of modern chemical imaging approaches for off-line characterization of atmospheric particles have been at the forefront of modern experimental studies and have resulted in a transformative impact in atmospheric chemistry and physics. This Account presents a synopsis of recent advances in chemical imaging of atmospheric particles collected on substrates during field and laboratory experiments. The unique advantage of chemical imaging methods is that they simultaneously provide two analytical measurements: imaging of particles to assess variability in their individual sizes and morphology, as well as particle specific speciation of their composition and spatial heterogeneity of different chemical components within individual particles. We also highlight analytical chemistry approaches that enable chemical imaging of particles with different levels of elemental and molecular specificity, including applications of multimodal methodologies where the same or similar groups of particles are probed by two or more complementary techniques. These approaches provide unique experimental insights on the nature and sources of particles, understanding their physical properties, atmospheric reactivity, and transformations. Chemical imaging data provide unique experimental input for atmospheric models that simulate aging and changes in particle-type populations, internal composition, and their associated optical and cloud forming properties. Here, we highlight applications of chemical imaging in selected recent studies, discuss their existing limitations, and forecast future research directions for this area.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2014

Mesoscale Effects in Electrochemical Conversion: Coupling of Chemistry to Atomic- and Nanoscale Structure in Iron-Based Electrodes

The complex coupling of atomic, chemical, and electronic transformations across multiple length scales underlies the performance of electrochemical energy storage devices. Here, the coupling of chemistry with atomic- and nanoscale structure in iron conversion electrodes is resolved by combining pair distribution function (PDF) and small-angle X-ray scattering (SAXS) analysis for a series of Fe fluorides, oxyfluorides, and oxides. The data show that the anion chemistry of the initial electrode influences the abundance of atomic defects in the Fe atomic lattice. This, in turn, is linked to different atom mobilities and propensity for particle growth. Competitive nanoparticle growth in mixed anion systems contributes to a distinct nanostructure, without the interconnected metallic nanoparticles formed for single anion systems.

36 MATERIALS SCIENCE↗

DOE OSTI2014

MO-A-BRD-02: Noise Suppression for Dual-Energy CT Through Entropy Minimization

Purpose: In dual energy CT (DECT), noise amplification during signal decomposition significantly limits the utility of basis material images. Since clinically relevant objects contain a limited number of materials, we propose to suppress noise in decomposed images through entropy minimization within a 2D transformation space. Distinct from other noise suppression techniques, the entropy minimization method does not estimate and suppress noise based on spatial variations of signals and thus maximally preserves image spatial resolution. Methods: From decomposed images, we first generate a 2D plot of scattered data points, using basis material densities as coordinates. Data points representing the same material generate a cluster with a highly asymmetric shape. We orient an axis by minimizing the entropy in a 1D histogram of these points projected onto the axis. To suppress noise, we replace the pixel values of decomposed images with center-of-mass values in the direction perpendicular to the optimized axis. The proposed method's performance is assessed using a Catphan 600 phantom and an anthropomorphic head phantom. Electron density calculations are used to quantify its accuracy. Our results are compared to those without noise suppression, with a filtering method, and with a recently developed iterative method. Results: On both phantoms, the proposed method reduces noise standard deviations of the decomposed images by at least on order of magnitude. In the Catphan study, this method retains the spatial resolution of the CT images and increases the accuracy of electron density calculations. In the head phantom study, the proposed method outperforms the others in retaining fine, intricate structures. Conclusion: This work shows that the proposed method of noise suppression through entropy minimization for DECT suppresses noise without loss of spatial resolution while increasing electron density calculation accuracy. Future investigations will analyze possible bias and incorporate spatial information into the technique for further noise reduction. The work is partially supported by the NIH under the grant number R21EB012700.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2017

Quantitative 3D evolution of colloidal nanoparticle oxidation in solution

Watching nanomaterials transform in time Real-time analysis of chemical transformations of nanoparticles is usually done with electron microscopy of a few particles. One limitation is interference by the electron beam. Sun et al. monitored the oxidation of iron nanoparticles in solution by using small- and wide-angle x-ray scattering and molecular dynamics simulations (see the Perspective by Cadavid and Cabot). These methods revealed the formation of voids within the nanoparticles, diffusion of material into and out of the nanoparticles, and ultimately the coalescence of the voids. Science , this issue p. 303 ; see also p. 245

36 MATERIALS SCIENCE↗

DOE OSTI2019

Experimental Realization of an Extreme-Parameter Omnidirectional Cloak

An ideal transformation-based omnidirectional cloak always relies on metamaterials with extreme parameters, which were previously thought to be too difficult to realize. For such a reason, in previous experimental proposals of invisibility cloaks, the extreme parameters requirements are usually abandoned, leading to inherent scattering. Here, we report on the first experimental demonstration of an omnidirectional cloak that satisfies the extreme parameters requirement, which can hide objects in a homogenous background. Instead of using resonant metamaterials that usually involve unavoidable absorptive loss, the extreme parameters are achieved using a nonresonant metamaterial comprising arrays of subwavelength metallic channels manufactured with 3D metal printing technology. A high level transmission of electromagnetic wave propagating through the present omnidirectional cloak, as well as significant reduction of scattering field, is demonstrated both numerically and experimentally. Our work may also inspire experimental realizations of the other full-parameter omnidirectional optical devices such as concentrator, rotators, and optical illusion apparatuses.

42 ENGINEERING↗

DOE OSTI2024

Convolutional double copy in (anti) de Sitter space

The double copy is a remarkable relationship between gauge theory and gravity that has been explored in a number of contexts, most notably scattering amplitudes and classical solutions. The convolutional double copy provides a straightforward method to bridge the two theories via a precise map for the fields and symmetries at the linearised level. This method has been thoroughly investigated in flat space, offering a comprehensive dictionary both with and without fixing the gauge degrees of freedom. In this paper, we extend this to curved space with an (anti) de Sitter background metric. We work in the temporal gauge, and employ a modified convolution that involves the Mellin transformation in the time direction. As an example, we show that the point-like charge in gauge theory double copies to the (dS-) Schwarzschild black hole solution.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Nanoscale Interfacial Smoothing and Dissolution during Unconventional Reservoir Stimulation Implications for Hydrocarbon Mobilization and Transport

Hydraulic fracturing of low-permeability rocks significantly enhances hydrocarbon production from unconventional reservoirs. However, fluid transport through low-permeability rocks, and the influence of geochemical transformations on pore networks, are poorly constrained. Mineral reactivity during interactions with injected water may alter the physical nature of the rock, which may affect hydrocarbon mobility. To assess alteration to the rock, we previously conducted a hydrothermal experiment that reacted cubed rock samples (1 cm3) with synthetic hydraulic fracturing fluid to simulate physicochemical reactivity during hydraulic fracturing. We analyzed unreacted and reacted rocks by small-angle neutron scattering and high-pressure mercury intrusion to determine how nanoscale (~1-1400 nm) pore networks of unconventional reservoir rocks are influenced by reaction with hydraulic fracturing injectates. We show that fluid-rock interactions have a two-fold influence on hydrocarbon recovery, promoting both hydrocarbon mobilization and transport. Pore-matrix interfaces smooth via removal of clay mineral surface asperities, reducing available surface area for hydrocarbon adsorption by ca. 12-75%. Additionally, hydraulic fracturing fluid-induced dissolution creates new pores with diameters ranging in size from 800-1400 nm, increasing the permeability of the rocks by a factor of 5-10. These two consequences of mineral dissolution act in concert to release hydrocarbons from the host rock and facilitate transport through the rock during unconventional reservoir production.

Herz-Thyhsen, Ryan↗

DOE OSTI2021

Real-time quantum calculations of phase shifts using wave packet time delays

We present a method to extract the phase shift of a scattering process using the real-time evolution in the early and intermediate stages of the collision in order to estimate the time delay of a wave packet. This procedure is convenient when using noisy quantum computers for which the asymptotic out-state behavior is unreachable. We demonstrate that the challenging Fourier transforms involved in the state preparation and measurements can be implemented in 1+1 dimensions with current trapped ion devices and IBM quantum computers. We compare quantum computations of the time delays obtained in the one-particle quantum mechanics limit and the scalable quantum field theory formulation with accurate numerical results. We discuss the finite volume effects in the Wigner formula connecting time delays to phase shifts. The results reported involve two- and four-qubit calculations, and we discuss the possibility of larger scale computations in the near future.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1987

Review of measurements of the RF spectrum of radiation from lightning

A review is presented of the measurements reported in the literature of the spectrum of electromagnetic radiation from lightning in the frequency range from 1 kHz to 1 GHz. Measurements have been made either by monitoring the power received at individual frequencies using a narrow bandwidth recording device or by recording the transient (time dependent) radiation with a wide bandwidth device and then Fourier transforming the waveform to obtain a spectrum. Measurements of the first type were made extensively in the 1950's and 1960's and several composite spectra have been deduced by normalizing the data of different investigators to common units of bandwidth and distance. The composite spectra tend to peak near 5 kHz and then decrease roughly as 1/(frequency) up to nearly 100 MHz where scatter in the data make the behaviour uncertain. The spectrum obtained with measurements of the second type is similar. Recent experiments have extended the frequency range covered to several 10's of MHz and include spectra for return strokes, the stepped leader and for some intracloud processes. The spectrum of first return strokes obtained in this manner is very similar to the spectrum of the composite flash obtained from the narrowband measurements.

Radiation↗

DOE OSTI2014

Scandium induced structural transformation and B′:B″ cationic ordering in Pb(Fe{sub 0.5}Nb{sub 0.5})O{sub 3} multiferroic ceramics

The current study explores non-magnetic Sc{sup 3+} induced structural transformation, evolution of local B-site cation ordering and associated effect on ferroelectric phase transition temperature T{sub max} (temperature corresponding to dielectric maxima) on increasing the atom percent of Sc substitution in [Pb(Fe{sub 0.5}Nb{sub 0.5})O{sub 3} (PFN)] ceramics. In this regard, the phase pure Pb[(Fe{sub 0.5−x}Sc{sub x})Nb{sub 0.5}]O{sub 3} ceramics with x varying from 0 to 0.5 were synthesized through solid state reaction route. The detailed structural analysis through Rietveld refinement confirms the room temperature transformation from a monoclinic Cm to rhombohedral R3m structure at x = 0.3 mol. % of Sc. Absorption spectra studies show that there is a considerable increment in the bandgap at higher scandium content. Most interestingly, the T{sub max} exhibited an increment for lower scandium contents (x = 0.1 to 0.25) followed by a drop in T{sub max} (x = 0.3 to 0.5). Such anomalous behavior in T{sub max} is expected to arise due to the onset of B′, B″ local cation ordering beyond Sc content x = 0.25. The B-site cation ordering at and beyond x = 0.3 was also confirmed by the evolution of cation order induced Pb-O coupled vibrational mode in Raman scattering studies. In addition, the Mössbauer spectra of PFN (x = 0) and Pb(Fe{sub 0.4}Sc{sub 0.1}Nb{sub 0.5})O{sub 3} (x = 0.1) are reported to verify the spin state and oxidation state of iron. The lattice distortion due to the radius ratio difference between a Sc{sup 3+} cation and Fe{sup 3+} cation in low spin state is responsible for the structural transformation, which in turn facilitates a B′:B″ cation ordering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Sulfate-Controlled Heterogeneous CaCO 3 Nucleation and Its Non-linear Interfacial Energy Evolution

Unveiling the effects of an environmental abundant anion “sulfate” on the formation of calcium carbonate (CaCO 3 ) is essential to understand the formation mechanisms of biominerals like corals and brachiopod shells, as well as the scale formation in desalination systems. However, it was experimentally challenging to elucidate the sulfate–CaCO 3 interactions at the explicit first step of CaCO 3 formation: nucleation. In addition, there is limited quantitative information on the precise control of nucleation kinetics. Here, heterogeneous CaCO 3 nucleation is monitored in real time as a function of sulfate concentrations (0–10 mM Na 2 SO 4 ) using synchrotron-based grazing incidence X-ray scattering techniques. The results showed that sulfate can be incorporated in the nuclei, resulting in a nearly 90% decrease in the CaCO 3 nucleation rate, causing a 120% increase in the CaCO 3 nucleus size, and inhibiting the vaterite-to-calcite phase transformation. Moreover, this work quantitatively relates sulfate concentrations to the effective interfacial energies of CaCO 3 and finds a non-linear trend, suggesting that CaCO 3 heterogeneous nucleation is more sensitive at a low sulfate concentration. This study can be readily extended to study other additives and obtain quantitative relationships between additive concentrations and CaCO 3 interfacial energies, a key step toward achieving natural and engineered controls on CaCO 3 nucleation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Structure-property relations of oP32-Ge under pressure

The unit-cell parameters, systematic absences, and atomic parameters of the germanium allotrope oP32-Ge show continuous changes up to 6 GPa as shown by single-crystal diffraction analysis. Peak shape and diffuse scattering features remain about unchanged throughout the experiment. Hence, neither the average nor the defect structure behavior offers a structure-property explanation for pressure-induced superconductivity observed at about 2 GPa [1]. Angle dispersive x-ray diffraction reveals a sluggish transformation of oP32-Ge to the Ge-II polymorph, the transition begins around 8 GPa and is complete at 12 GPa, a behavior similar to that of Ge-I. The reconstructive transition was associated with the breakdown of crystals into a powder that was compressed to 32 GPa. Synchrotron infrared absorption measurements up to 8.5 GPa indicate an increase of the band gap of the oP32-Ge prior to its collapse at 8.5 GPa. We suggest that the onset of superconductivity is not associated with a major structural change or that such a change occurs in specific stress and temperature conditions.

Lavina, Barbara↗

DOE OSTI2022

Symmetry of Cosmological Observables, a Mirror World Dark Sector, and the Hubble Constant

We find that a uniform scaling of the gravitational free-fall rates and photon-electron scattering rate leaves most dimensionless cosmological observables nearly invariant. This result opens up a new approach to reconciling cosmic microwave background and large-scale structure observations with high values of the Hubble constant H0: Find a cosmological model in which the scaling transformation can be realized without violating any measurements of quantities not protected by the symmetry. A “mirror world” dark sector allows for effective scaling of the gravitational free-fall rates while respecting the measured mean photon density today. Further model building might bring consistency with the two constraints not yet satisfied: the inferred primordial abundances of deuterium and helium.

79 ASTRONOMY AND ASTROPHYSICS↗