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At least 253 records · Page 14

All sources NASA NTRS DOE OSTI

DOE OSTI2014

Octahedral rotations in strained LaAlO{sub 3}/SrTiO{sub 3} (001) heterostructures

Many complex oxides display an array of structural instabilities often tied to altered electronic behavior. For oxide heterostructures, several different interfacial effects can dramatically change the nature of these instabilities. Here, we investigate LaAlO{sub 3}/SrTiO{sub 3} (001) heterostructures using synchrotron x-ray scattering. We find that when cooling from high temperature, LaAlO{sub 3} transforms from the Pm3{sup ¯}m to the Imma phase due to strain. Furthermore, the first 4 unit cells of the film adjacent to the substrate exhibit a gradient in rotation angle that can couple with polar displacements in films thinner than that necessary for 2D electron gas formation.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Investigation of phase-transformation path in TiZrHf(VNbTa)x refractory high-entropy alloys and its effect on mechanical property

Refractory high-entropy alloys (RHEAs) show a great potential as structural materials due to their remarkable properties, such as high strength and thermal stability. Despite these advantages, the RHEAs still suffer from the limited ductility at room temperature. To overcome the strength-ductility trade-off, the new RHEA design strategy, transformation-induced plasticity (TRIP) HEAs, have been developed by applying metastability-engineering approach. With the newly developed RHEAs design strategy, we designed metastable RHEAs, TiZrHfVxNbxTax (x = 1.0, 0.5 and 0.1) with decrease of the β-stabilizing elements (V, Nb, and Ta) to promote the transformation-induced ductility and work-hardening capability. The proper addition of the β-stabilizing elements (V, Nb, and Ta) into the ternary equi-molar TiZrHf alloy (TiZrHfV 0.1 Nb 0.1 Ta 0.1 ) leads to stress/strain-induced phase transformation from the body-centered cubic (BCC) to hexagonal-close-packed (HCP) α' and/or orthorhombic α" phases. Here, detailed studies on the phase transformation sequence during the deformation were carried out using X-ray diffraction (XRD), electron back-scattered diffraction (EBSD), and transmission-electron microscope (TEM), which revealed the stepwise phase transformation that is responsible for the strong strain hardening behavior. Furthermore, we further suggested the new transformation-induced-plasticity (TRIP) HEA design strategy, applying the Bo-Md approach.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Towards a better understanding of phase transformations in uranium alloys

In-situ Synchrotron X-ray Scattering to Determine the TTT Diagram of U-6Nb

36 MATERIALS SCIENCE↗

DOE OSTI2014

Fast, selective adsorption of Cu{sup 2+} from aqueous mixed metal ions solution using 1,4,7-triazacyclononane modified SBA-15 silica adsorbent (SBA-TACN)

A new SBA-15 supported 1,4,7-triazacyclononane modified mesoporous silica adsorbent (SBA-TACN) has been synthesized using post grafting route and has thoroughly been characterized by small angle X-ray scattering (SAXS), N{sub 2} adsorption–desorption measurements, Fourier-transform infrared (FT-IR), solid-state {sup 29}Si MAS and {sup 13}C CP MAS NMR spectroscopy, transmission electron (TEM) and scanning electron microscopy (SEM), elemental analysis (EA) and thermogravimetric analysis (TGA). The synthesized material shows excellent copper (II) ion adsorption selectivity at pH 5 in mixed metal ion solution containing Cu{sup 2+}, Cr{sup 3+}, Ni{sup 2+}, Co{sup 2+} and Li{sup +}. The copper ion adsorption capacity of the SBA-TACN can reach a maximum value of 0.67 mmol/g. Possible adsorption mechanism of metal ions on SBA-TACN has been discussed. The adsorbent can be readily regenerated by HNO{sub 3}–NH{sub 3} treatment. -- Graphical abstract: A new SBA-15 supported 1,4,7-triazacyclononane (TACN) modified mesoporous silica (SBA-TACN) adsorbent has been developed which shows excellent selectivity in Cu{sup 2+} adsorption from aqueous mixed metal ion solutions at pH 5. The copper ion adsorption capacity of the SBA-TACN can reach a maximum value of 0.67 mmol/g. The adsobent is stable enough to be used atleast for three cycles. Highlights: • Synthesis of a new TACN modified mesoporous silica SBA-15 type adsorbent. • The density of 1,4,7-triazacyclononane on SBA-15 is 1.22 mmol/g. • First report on the selective Cu{sup 2+} adsorption by TACN modified mesoporous silica. • Cu{sup 2+} adsorption capacity of the SBA-TACN can reach a maximum value of 0.67 mmol/g. • Potential candidate for selective removal of Cu{sup 2+} from contaminated water samples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Construction of distinct discrete time scattering quantum walk formulations on the honeycomb lattice

Here we address the scattering construction of discrete time quantum walks on the honeycomb lattice. We write the system general (unitary) one step time evolution operator in terms of: (i) complete arbitrary scattering matrices Γ{sup (j,k)}, defined on the sites (j,k) of the lattice and; and (ii) topological directional functions Φ, which represent the distinct ways we can keep track of the propagation directions along the three bonds attached to each (j,k). By imposing the Φ’s to comply with all the honeycomb translational and point group symmetries (in the case of Γ{sup (j,k)}=Γ), we obtain in total ten independent model versions, presenting different dynamical features. To study some of their traits, we consider the idea of ‘characteristic paths’ CPs (closely related to classical random walks), determining the CPs for each one of the ten formulations. We then discuss many numerical examples of time evolution dynamics for our scattering quantum walks. For the calculations we use few Γ’s, as the Discrete Fourier Transform (DFT) and Grover matrices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Elucidating the Solvation Structures and Dynamics in Iron-Based TFSI – Aqueous Systems

This study investigates the solvation structures and dynamics of bis(trifluoromethanesulfonyl)imide (TFSI – )-based aqueous electrolytes, focusing on Fe(TFSI) 2 and Fe(TFSI) 3 . Using advanced characterization techniques, including small-angle X-ray scattering, molecular dynamics simulations, Raman spectroscopy, Fourier-transform infrared spectroscopy, and nuclear magnetic resonance, we elucidate how the electrolyte concentration influences ion association, solvation structures, and transport properties. Furthermore, our findings show that higher electrolyte concentrations promote the formation of contact ion pairs and anion networks, leading to reduced ion mobility and altered hydrogen-bonding dynamics. These insights provide a deeper understanding of solvation phenomena in TFSI-based electrolytes and contribute to the development of efficient and environmentally friendly iron electrodeposition processes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

General approaches for shear-correcting coordinate transformations in Bragg coherent diffraction imaging. Part I

This two-part article series provides a generalized description of the scattering geometry of Bragg coherent diffraction imaging (BCDI) experiments, the shear distortion effects inherent in the 3D image obtained from presently used methods and strategies to mitigate this distortion. Part I starts from fundamental considerations to present the general real-space coordinate transformation required to correct this shear, in a compact operator formulation that easily lends itself to implementation with available software packages. Such a transformation, applied as a final post-processing step following phase retrieval, is crucial for arriving at an undistorted, correctly oriented and physically meaningful image of the 3D crystalline scatterer. As the relevance of BCDI grows in the field of materials characterization, the available sparse literature that addresses the geometric theory of BCDI and the subsequent analysis methods are generalized here. This geometrical aspect, specific to coherent Bragg diffraction and absent in 2D transmission CDI experiments, gains particular importance when it comes to spatially resolved characterization of 3D crystalline materials in a reliable nondestructive manner. This series of articles describes this theory, from the diffraction in Bragg geometry to the corrections needed to obtain a properly rendered digital image of the 3D scatterer. Part I of this series provides the experimental BCDI community with the general form of the 3D real-space distortions in the phase-retrieved object, along with the necessary post-retrieval correction method. Part II builds upon the geometric theory developed in Part I with the formalism to correct the shear distortions directly on an orthogonal grid within the phase-retrieval algorithm itself, allowing more physically realistic constraints to be applied. Taken together, Parts I and II provide the X-ray science community with a set of generalized BCDI shear-correction techniques crucial to the final rendering of a 3D crystalline scatterer and for the development of new BCDI methods and experiments.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Structural and phase transition changes of sodium dodecyl sulfate micellar solution in alcohols probed by small-angle neutron scattering (SANS)

Small-angle neutron scattering (SANS) measurements on 0.3M sodium dodecyl sulfate (SDS) micellar solutions have been performed in the presence of n-alcohols, from ethanol to decanol at different alcohol concentrations, 2–10 wt%. The ellipsoid micellar structure which occurred in the 0.3M SDS in aqueous solution with the size range of 30–50 Å has different behavior at various hydrocarbon chain length and concentration of alcohols. At low concentration and short chain-length of alcohols, such as ethanol, propanol, and butanol, the size of micelles reduced and had a spherical-like structure. The opposite effect occurred as medium to long chain alcohols, such as hexanol, octanol and decanol was added into the 0.3M SDS micellar solutions. The micelles structure changed to be more elongated in major axis and then crossed the critical phase transition from micellar solution into liquid crystal phase as lamellar structure emerged by further addition of alcohols. The inter-lamellar distances were also depending on the hydrocarbon chain length and concentration of alcohols. In the meantime, the persistent micellar structures occurred in addition of medium chain of n-alcohol, pentanol at all concentrations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Quasielastic neutron scattering with in situ humidity control: Water dynamics in uranyl fluoride

The structural phase diagram of uranyl fluoride (UO{sub 2}F{sub 2}), while incomplete, contains at least one anhydrous crystal structure and a second, zeolite-like structure with the formula [(UO{sub 2}F{sub 2})(H{sub 2}O)]{sub 7} ⋅ (H{sub 2}O){sub 4} that can be produced by adding water to the anhydrous structure. While traditional diffraction measurements can easily differentiate these crystals, additional aqueous structures (in general of the form UO{sub 2}F{sub 2} + xH{sub 2}O) have been proposed as well. We present results using a novel sample environment setup to intercalate water during a quasielastic neutron scattering measurement over the course of 86 h. Our sample environment allows low-pressure (<2 atm) humid air flow across the sample coupled with a system to control the relative humidity of this air flow between 10% and 70%. The water dynamics in UO{sub 2}F{sub 2} and [(UO{sub 2}F{sub 2})(H{sub 2}O)]{sub 7} ⋅ (H{sub 2}O){sub 4} are sufficiently different to distinguish them, with water in the latter executing a restricted diffusion (D = 2.7 × 10{sup −6} cm{sup 2}/s) within the structure's accessible pores (r = 3.17 Å) such that the dynamics can be used as a fingerprinting tool. We confirm that water vapor pressure is the driving thermodynamic force for the conversion of the anhydrous structure to [(UO{sub 2}F{sub 2})(H{sub 2}O)]{sub 7} ⋅ (H{sub 2}O){sub 4}, and we demonstrate the feasibility of extending this approach to aqueous forms of UO{sub 2}F{sub 2} + xH{sub 2}O. This method has general applicability to systems in which water content itself is a driving variable for structural or dynamical phase transitions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Constraining Reionization with the z ~ 5–6 Ly α Forest Power Spectrum: The Outlook after Planck

The latest measurements of cosmic microwave background electron-scattering optical depth reported by Planck significantly reduces the allowed space of ${\rm{H}}\,{\rm{I}}$ reionization models, pointing toward a later ending and/or less extended phase transition than previously believed. Reionization impulsively heats the intergalactic medium (IGM) to $\sim {10}^{4}\,{\rm{K}}$, and owing to long cooling and dynamical times in the diffuse gas that are comparable to the Hubble time, memory of reionization heating is retained. Therefore, a late-ending reionization has significant implications for the structure of the $z\sim 5\mbox{-}6$ Lyα forest. Using state-of-the-art hydrodynamical simulations that allow us to vary the timing of reionization and its associated heat injection, we argue that extant thermal signatures from reionization can be detected via the Lyα forest power spectrum at $5\lt z\lt 6$. This arises because the small-scale cutoff in the power depends not only the the IGM temperature at these epochs, but is also particularly sensitive to the pressure-smoothing scale set by the IGM full thermal history. Comparing our different reionization models with existing measurements of the Lyα forest flux power spectrum at $z=5.0\mbox{-}5.4$, we find that models satisfying Planck's ${\tau }_{e}$ constraint favor a moderate amount of heat injection consistent with galaxies driving reionization, but disfavoring quasar-driven scenarios. We study the feasibility of measuring the flux power spectrum at $z\simeq 6$ using mock quasar spectra and conclude that a sample of ~10 high-resolution spectra with an attainable signal-to-noise ratio will allow distinguishing between different reionization scenarios.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Multipolar Raman Scattering vs Interfacial Nanochemistry: Case of 4-Mercaptopyridine on Gold

Caution needs to be exercised in associating changes in plasmon-enhanced Raman spectra with chemical transformations. This is demonstrated through a detailed analysis of tip-enhanced Raman (TER) scattering from 4-mercaptopyridine (MPY) on gold. The substrate used consists of gold nanoplates atop a gold surface featuring heterogeneous grooves, all coated with a monolayer of MPY. The brightest spectra across the substrate exhibit features that can only be recovered by considering the generalized polarizability of oriented MPY molecules. Finally, the complex TER spectra we observe do not mark interfacial chemistry, but rather, multipolar TER scattering driven by local field gradients.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2005

On Modeling Air/Space-Borne Radar Returns in the Melting Layer

The bright band is the enhanced radar echo associated with the melting of hydrometeors in stratiform rain where the melting process usually occurs below 0 C isotherm over a distance of about 500m. To simulate this radar signature, a scattering model of melting snow is proposed in which the fractional water content is prescribed as a function of the radius of a spherical mixed- phase particle consisting of air, ice and water. The model is based on the observation that melting starts at the surface of the particle and then gradually develops towards the center. To compute the scattering parameters of a non-uniform melting particle, the particle is modeled as a sphere represented by a collection of 64(exp 3) cubic cells of identical size where the probability of water at any cell is prescribed as a function of the radius. The internal field of the particle, used for deriving the effective dielectric constant, is computed by the Conjugate Gradient and Fast Fourier Transform (CGFFT) numerical methods. To make computations of the scattering parameters more efficient, a multi-layer stratified-sphere scattering model is introduced after demonstrating that the scattering parameters of the non-uniformly melting particle can be accurately reproduced by the stratified sphere. In conjunction with a melting layer model that describes the melting fractions and fall velocities of hydrometeors as a function of the distance from the 0 C isotherm, the stratified-sphere model is used to simulate the radar bright band profiles. These simulated profiles are shown to compare well with measurements from the Precipitation Radar (PR) aboard the Tropical Rainfall Measuring Mission (TRMM) satellite and a dual-wavelength airborne radar. The results suggest that the proposed model of a melting snow particle may be useful in studying the characteristics of the bright-band in particular and mixed- phase hydrometeors in general.

Liao, Liang↗

DOE OSTI2017

Multi‐Step Crystallization of Barium Carbonate: Rapid Interconversion of Amorphous and Crystalline Precursors

Abstract The direct observation of amorphous barium carbonate (ABC), which transforms into a previously unknown barium carbonate hydrate (herewith named gortatowskite) within a few hundred milliseconds of formation, is described. In situ X‐ray scattering, cryo‐, and low‐dose electron microscopy were used to capture the transformation of nanoparticulate ABC into gortatowskite crystals, highly anisotropic sheets that are up to 1 μm in width, yet only about 10 nm in thickness. Recrystallization of gortatowskite to witherite starts within 30 seconds. We describe a bulk synthesis and report a first assessment of the composition, vibrational spectra, and structure of gortatowskite. Our findings indicate that transient amorphous and crystalline precursors can play a role in aqueous precipitation pathways that may often be overlooked owing to their extremely short lifetimes and small dimensions. However, such transient precursors may be integral to the formation of more stable phases.

Whittaker, Michael L.↗

DOE OSTI2017

Multi‐Step Crystallization of Barium Carbonate: Rapid Interconversion of Amorphous and Crystalline Precursors

Whittaker, Michael L.↗

DOE OSTI2022

Many-Body Collective Neutrino Oscillations: Recent Developments

Neutrino flavor transformations in core-collapse supernovae and binary neutron star mergers represent a complex and unsolved problem that is integral to our understanding of the dynamics and nucleosynthesis in these environments. The high number densities of neutrinos present in these environments can engender various collective effects in neutrino flavor transformations, driven either by neutrino-neutrino coherent scattering, or in some cases, through collisional (incoherent) interactions. An ensemble of neutrinos undergoing coherent scattering among themselves is an interacting quantum many-body system -- as such, there is a tantalising prospect of quantum entanglement developing between the neutrinos, which can leave imprints on their flavor evolution histories. Here, in this study, we seek to summarize recent progress that has been made towards understanding this phenomenon.

Hypernuclei↗

DOE OSTI2017

Silk I and Silk II studied by fast scanning calorimetry

Using fast scanning calorimetry (FSC), we investigated the glass transition and crystal melting of samples of B. mori silk fibroin containing Silk I and/or Silk II crystals. Due to the very short residence times at high temperatures during such measurements, thermal decomposition of silk protein can be significantly suppressed. FSC was performed at 2000 K/s using the Mettler Flash DSC1 on fibroin films with masses around 130–270 ng. Films were prepared with different crystalline fractions (ranging from 0.26 to 0.50) and with different crystal structures (Silk I, Silk II, or mixed) by varying the processing conditions. These included water annealing at different temperatures, exposure to 50% MeOH in water, or autoclaving. The resulting crystal structure was examined using wide angle X-ray scattering. Degree of crystallinity was evaluated from Fourier transform infrared (FTIR) spectroscopy and from analysis of the heat capacity increment at the glass transition temperature. Silk fibroin films prepared by water annealing at 25 °C were the least crystalline and had Silk I structure. FTIR and FSC studies showed that films prepared by autoclaving or 50% MeOH exposure were the most crystalline and had Silk II structure. Intermediate crystalline fraction and mixed Silk I/Silk II structures were found in films prepared by water annealing at 37 °C. FSC results indicate that Silk II crystals exhibit endotherms of narrower width and have higher mean melting temperature Tm(II) = 351 ± 2.6 °C, compared to Silk I crystals which melt at Tm(I) = 292 ± 3.8 °C. Films containing mixed Silk I/Silk II structure showed two clearly separated endothermic peaks. Evidence suggests that the two types of crystals melt separately and do not thermally interconvert on the extremely short time scale (0.065 s between onset and end of melting) of the FSC experiment.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Fast GPU 3D diffeomorphic image registration

3D image registration is one of the most fundamental and computationally expensive operations in medical image analysis. Here, we present a mixed-precision, Gauss–Newton–Krylov solver for diffeomorphic registration of two images. Our work extends the publicly available CLAIRE library to GPU architectures. Despite the importance of image registration, only a few implementations of large deformation diffeomorphic registration packages support GPUs. Our contributions are new algorithms to significantly reduce the run time of the two main computational kernels in CLAIRE: calculation of derivatives and scattered-data interpolation. Additionally, we deploy (i) highly-optimized, mixed-precision GPU-kernels for the evaluation of scattered-data interpolation, (ii) replace Fast-Fourier-Transform (FFT)-based first-order derivatives with optimized 8th-order finite differences, and (iii) compare with state-of-the-art CPU and GPU implementations. As a highlight, we demonstrate that we can register clinical images in less than 6 s on a single NVIDIA Tesla V100. This amounts to over 20 speed-up over the current version of CLAIRE and over 30 speed-up over existing GPU implementations.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Polyamorphism in Yb-based metallic glass induced by pressure

The Yb 62.5 Zn 15 Mg 17.5 Cu 5 metallic glass is investigated using synchrotron x-ray total scattering method up to 38.4 GPa. The polyamorphic transformation from low density to high density with a transition region between 14.1 and 25.2 GPa is observed, accompanying with a volume collapse reflected by a discontinuousness of isothermal bulk modulus. This collapse is caused by that distortional icosahedron short range order precedes to perfect icosahedron, which might link to Yb 4f electron delocalization upon compression, and match the result of in situ electrical resistance measurement under high pressure conditions. Furthermore, this discovery in Yb-based metallic glass, combined with the previous reports on other metallic glass systems, demonstrates that pressure induced polyamorphism is the general behavior for typical lanthanide based metallic glasses.

36 MATERIALS SCIENCE↗