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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Extracting conformational structure information of benzene molecules via laser-induced electron diffraction

Here, we have measured the angular distributions of high energy photoelectrons of benzene molecules generated by intense infrared femtosecond laser pulses. These electrons arise from the elastic collisions between the benzene ions with the previously tunnel-ionized electrons that have been driven back by the laser field. Theory shows that laser-free elastic differential cross sections (DCSs) can be extracted from these photoelectrons, and the DCS can be used to retrieve the bond lengths of gas-phase molecules similar to the conventional electron diffraction method. From our experimental results, we have obtained the C-C and C-H bond lengths of benzene with a spatial resolution of about 10 pm. Our results demonstrate that laser induced electron diffraction (LIED) experiments can be carried out with the present-day ultrafast intense lasers already. Looking ahead, with aligned or oriented molecules, more complete spatial information of the molecule can be obtained from LIED, and applying LIED to probe photo-excited molecules, a “molecular movie” of the dynamic system may be created with sub-A°ngstrom spatial and few-ten femtosecond temporal resolutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Communication: Electron diffraction of ferrocene in superfluid helium droplets

We report electron diffraction of ferrocene doped in superfluid helium droplets. By taking advantage of the velocity slip in our pulsed droplet beam using a pulsed electron gun, and by doping with a high concentration of ferrocene delivered via a pulsed valve, we can obtain high quality diffraction images from singly doped droplets. Under the optimal doping conditions, 80% of the droplets sampled in the electron beam are doped with just one ferrocene molecule. Extension of this size selection method to dopant clusters has also been demonstrated. However, incomplete separation of dopant clusters might require deconvolution and modeling of the doping process. This method can be used for studies of nucleation processes in superfluid helium droplets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Spin transitions in La{sub 0.7} Ba{sub 0.3}CoO{sub 3} thin films revealed by combining Raman spectroscopy and X-ray diffraction

In cobaltite, the spin states transitions of Co{sup 3+/4+} ions govern the magnetic and electronic conduction properties. These transitions are strain-sensitive and can be varied using external parameters, including temperature, hydrostatic pressure, or chemical stresses through ionic substitutions. In this work, using temperature dependent Raman spectroscopy and X-ray diffraction, the epitaxial strain effects on both structural and vibrational properties of La{sub 0.7} Ba{sub 0.3} CoO{sub 3} (LBCO) cobaltite thin films are investigated. All Raman active phonon modes as well as the structure are found to be strongly affected. Both Raman modes and lattice parameter evolutions show temperature changes correlated with magnetic and electronic transitions properties. Combining Raman spectroscopy and X-ray diffraction appears as a powerful approach to probe the spin transition in thin film cobaltite. Our results provide insight into strong spin-charge-phonon coupling in LBCO thin film. This coupling manifests as vibrational transition with temperature in the Raman spectra near the ferromagnetic spin ordered transition at 220 K.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

A curved edge diffraction-utilized displacement sensor for spindle metrology

This paper presents a new dimensional metrological sensing principle for a curved surface based on curved edge diffraction. Spindle error measurement technology utilizes a cylindrical or spherical target artifact attached to the spindle with non-contact sensors, typically a capacitive sensor (CS) or an eddy current sensor, pointed at the artifact. However, these sensors are designed for flat surface measurement. Therefore, measuring a target with a curved surface causes error. This is due to electric fields behaving differently between a flat and curved surface than between two flat surfaces. In this study, a laser is positioned incident to the cylindrical surface of the spindle, and a photodetector collects the total field produced by the diffraction around the target surface. The proposed sensor was compared with a CS within a range of 500 μm. The discrepancy between the proposed sensor and CS was 0.017% of the full range. Its sensing performance showed a resolution of 14 nm and a drift of less than 10 nm for 7 min of operation. This sensor was also used to measure dynamic characteristics of the spindle system (natural frequency 181.8 Hz, damping ratio 0.042) and spindle runout (22.0 μm at 2000 rpm). The combined standard uncertainty was estimated as 85.9 nm under current experiment conditions. It is anticipated that this measurement technique allows for in situ health monitoring of a precision spindle system in an accurate, convenient, and low cost manner.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Structure of amorphous GeSe{sub 9} by neutron diffraction and first-principles molecular dynamics: Impact of trajectory sampling and size effects

The structure of glassy GeSe{sub 9} was investigated by combining neutron diffraction with density-functional-theory-based first-principles molecular dynamics. In the simulations, three different models of N = 260 atoms were prepared by sampling three independent temporal trajectories, and the glass structures were found to be substantially different from those obtained for models in which smaller numbers of atoms or more rapid quench rates were employed. In particular, the overall network structure is based on Se{sub n} chains that are cross-linked by Ge(Se{sub 4}){sub 1/2} tetrahedra, where the latter are predominantly corner as opposed to edge sharing. The occurrence of a substantial proportion of Ge–Se–Se connections does not support a model in which the material is phase separated into Se-rich and GeSe{sub 2}-rich domains. The appearance of a first-sharp diffraction peak in the Bhatia-Thornton concentration-concentration partial structure factor does, however, indicate a non-uniform distribution of the Ge-centered structural motifs on an intermediate length scale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Neutron diffraction study of quadruple perovskite SrCu{sub 3}Fe{sub 3}O{sub 12}

The magnetic structure of the quadruple perovskite SrCu{sub 3}Fe{sub 4}O{sub 12} is studied by means of neutron powder diffraction. The magnetic diffraction peaks are observed at low temperatures below 200 K. The Rietveld refinement result suggests an antiferromagnetic alignment of Fe spin magnetic moments for SrCu{sub 3}Fe{sub 4}O{sub 12} at low temperature. The refined magnetic moment at 4 K is ∼3.5 µ{sub B}, which is larger than that of that of CeCu{sub 3}Fe{sub 4}O{sub 12} (2.3 µ{sub B}). The increase in the magnetic moment is attributed to the larger Fe{sup 3+}:Fe{sup 5+} ratio for SrCu{sub 3}Fe{sub 4}O{sub 12} (∼4:1) compared with that of CeCu{sub 3}Fe{sub 4}O{sub 12} (∼3:1).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Quantifying point defects in Cu 2 ZnSn(S,Se) 4 thin films using resonant x-ray diffraction

Cu 2ZnSn(S,Se)4 is an interesting, earth abundant photovoltaic material, but has suffered from low open circuit voltage. To better understand the film structure, we have measured resonant x-ray diffraction across the Cu and Zn K-edges for the device quality thin films of Cu 2ZnSnS4 (8.6% efficiency) and Cu 2ZnSn(S,Se)4 (3.5% efficiency). This approach allows for the confirmation of the underlying kesterite structure and quantification of the concentration of point defects and vacancies on the Cu, Zn, and Sn sublattices. Rietveld refinement of powder diffraction data collected at multiple energies is used to determine that there exists a high level of Cu Zn and Zn Cu defects on the 2c and 2d Wyckoff positions. We observe a significantly lower concentration of Zn Sn defects and Cu or Zn vacancies.

14 SOLAR ENERGY↗
DOE OSTI2017

Structural refinement of Pbnm-type perovskite films from analysis of half-order diffraction peaks

Engineering structural modifications of epitaxial perovskite thin films is an effective route to induce new functionalities or enhance existing properties due to the close relation of the electronic ground state to the local bonding environment. As such, there is a necessity to systematically refine and precisely quantify these structural displacements, particularly those of the oxygen octahedra, which is a challenge due to the weak scattering factor of oxygen and the small diffraction volume of thin films. In this paper, we present an optimized algorithm to refine the octahedral rotation angles using specific unit-cell-doubling half-order diffraction peaks for the a - a - c + Pbnm structure. The oxygen and A-site positions can be obtained by minimizing the squared-error between calculated and experimentally determined peak intensities using the (1/2 1/2 3/2) and (1/2 1/2 5/2) reflections to determine the rotation angle α about in-plane axes and the (1/2 5/2 1), (1/2 3/2 1), and (1/2 3/2 2) reflections to determine the rotation angle γ about the out-of-plane axis, whereas the convoluting A-site displacements associated with the octahedral rotation pattern can be determined using (1 1 1/2) and (1/2 1/2 1/2) reflections to independently determine A-site positions. The validity of the approach is confirmed by applying the refinement procedure to determine the A-site and oxygen displacements in a NdGaO 3 single crystal. Finally, the ability to refine both the oxygen and A-site displacements relative to the undistorted perovskite structure enables a deeper understanding of how structural modifications alter functionality properties in epitaxial films exhibiting this commonly occurring crystal structure.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Determination of the electron-lattice coupling strength of copper with ultrafast MeV electron diffraction

Electron-lattice coupling strength governs the energy transfer between electrons and the lattice and is important for understanding the material behavior under highly non-equilibrium conditions. We report the results of employing time-resolved electron diffraction at MeV energies to directly study the electron-lattice coupling strength in 40-nm-thick polycrystalline copper excited by femtosecond optical lasers. The temporal evolution of lattice temperature at various pump fluence conditions were obtained from the measurements of the Debye-Waller decay of multiple diffraction peaks. We observed the temperature dependence of the electron-lattice relaxation time which is a result of the temperature dependence of electron heat capacity. Comparison with two-temperature model simulations reveals an electron-lattice coupling strength of (0.9 ± 0.1) × 10 17 W/m 3 /K for copper.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Optimized x-ray sources for x-ray diffraction measurements at the Omega Laser Facility

The use of x-ray diffraction (XRD) measurements in laser-driven dynamic compression experiments at high-power laser facilities is becoming increasingly common. Diffraction allows one to probe in situ the transformations occurring at the atomic level at extreme conditions of pressure, temperature, and time scale. In these measurements, the x-ray source is generated by irradiation of a solid foil. Under certain laser drive conditions, quasimonochromatic He-α radiation is generated. Careful analysis of the x-ray source plasma spectra reveals that this radiation is not a single line emission and that monochromaticity is highly dependent on the laser irradiance. In this work, we analyze how the spectra emitted by laser-irradiated copper, germanium, and iron foils at the Omega Laser vary depending on different laser drive conditions and discuss the implications for XRD experiments.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

An improved setup for radial diffraction experiments at high pressures and high temperatures in a resistive graphite-heated diamond anvil cell

We present an improved setup for the experimental study of deformation of solids at simultaneous high pressures and temperatures by radial x-ray diffraction. This technique employs a graphite resistive heated Mao–Bell type diamond anvil cell for radial x-ray diffraction in combination with a water-cooled vacuum chamber. The new chamber has been developed by the sample environment group at PETRA III and implemented at the Extreme Conditions Beamline P02.2 at PETRA III, DESY (Hamburg, Germany). Here, we discuss applications of the new setup to study deformation of a variety of materials, including ferropericlase, calcium perovskite, bridgmanite, and tantalum carbide, at high-pressure/temperature.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Vector-based feedback of continuous wave radiofrequency compression cavity for ultrafast electron diffraction

The temporal resolution of ultrafast electron diffraction at weakly relativistic beam energies (⁠≲100 keV) suffers from space-charge induced electron pulse broadening. We describe the implementation of a radio frequency (RF) cavity operating in the continuous wave regime to compress high repetition rate electron bunches from a 40.4 kV DC photoinjector for ultrafast electron diffraction applications. Active stabilization of the RF amplitude and phase through a feedback loop based on the demodulated in-phase and quadrature components of the RF signal is demonstrated. This scheme yields 144 ± 19 fs RMS temporal resolution in pump–probe studies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Using simultaneous x-ray diffraction and velocity interferometry to determine material strength in shock-compressed diamond

We determine the strength of laser shock-compressed polycrystalline diamond at stresses above the Hugoniot elastic limit using a technique combining x-ray diffraction from the Linac Coherent Light Source with velocity interferometry. X-ray diffraction is used to measure lattice strains, and velocity interferometry is used to infer shock and particle velocities. These measurements, combined with density-dependent elastic constants calculated using density functional theory, enable determination of material strength above the Hugoniot elastic limit. Furthermore, our results indicate that diamond retains approximately 20 GPa of strength at longitudinal stresses of 150–300 GPa under shock compression.

36 MATERIALS SCIENCE↗
DOE OSTI2021

X-ray diffraction and equation of state of the C–S–H room-temperature superconductor

X-ray diffraction indicates that the structure of the recently discovered carbonaceous sulfur hydride (C–S–H) room-temperature superconductor is derived from previously established van der Waals compounds found in the H 2 S–H 2 and CH 4 –H 2 systems. Crystals of the superconducting phase were produced by a photochemical synthesis technique, leading to the superconducting critical temperature T c of 288 K at 267 GPa. X-ray diffraction patterns measured from 124 to 178 GPa, within the pressure range of the superconducting phase, are consistent with an orthorhombic structure derived from the Al 2 Cu-type determined for (H 2 S) 2 H 2 and (CH 4 ) 2 H 2 that differs from those predicted and observed for the S–H system at these pressures. The formation and stability of the C–S–H compound can be understood in terms of the close similarity in effective volumes of the H 2 S and CH 4 components, and denser carbon-bearing S–H phases may form at higher pressures. Furthermore, the results are crucial for understanding the very high superconducting T c found in the C–S–H system at megabar pressures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Two-dimensional retrieval methods for ultrafast imaging of molecular structure using laser-induced electron diffraction

Molecular structural retrieval based on electron diffraction has been proposed to determine the atomic positions of molecules with sub-angstrom spatial and femtosecond temporal resolutions. Given its success on small molecular systems, in this work, we point out that the accuracy of structure retrieval is constrained by the availability of a wide range of experimental data in the momentum space in all molecular systems. To mitigate the limitations, for laser-induced electron diffraction, here we retrieve molecular structures using two-dimensional (energy and angle) electron momentum spectra in the laboratory frame for a number of small molecular systems, which have previously been studied with 1D methods. Compared to the conventional single-energy or single-angle analysis, our 2D methods effectively expand the momentum range of the measured data. Besides utilization of the 2D data, two complementary methods are developed for consistency check on the retrieved results. Further, the 2D nature of our methods also offers a way of estimating the error from retrieval, which has never been explored before. Comparing with results from prior experiments, our findings show evidence that our 2D methods outperform the conventional 1D methods. Paving the way to the retrieval of large molecular systems, in which their tunneling ionization rates are challenging to obtain, we estimate the error of using the isotropic model in place of including the orientation-dependent ionization rate.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Quantitative measurements of density in shock-compressed silver up to 330 GPa using x-ray diffraction

This work presents a structural study of shock-compressed states in Ag to 331 GPa, accessed via laser shock compression. Structures of the resulting crystalline phases and the average atomic distribution of the liquid state are determined using in situ x-ray diffraction. We employ structure factor analysis, adapted for a non-monochromatic x-ray source, to determine the density of the liquid phase from analysis of x-ray diffraction data for the first time in shock compressed Ag. We also present a detailed analysis of the crystalline phases, which shows good agreement with the phase boundaries reported in previous experimental and theoretical works. We utilize the whole powder pattern fitting approach implemented in the MAUD package to constrain stacking faults in the face centered cubic structure. We observe the ambient fcc structure up to a stress of 146 GPa before a transition to a body-centered cubic structure and liquid phase at 179 GPa, with full melting above 212 GPa.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Simultaneous imaging and diffraction in the dynamic diamond anvil cell

The ability to visualize a sample undergoing a pressure-induced phase transition allows for the determination of kinetic parameters, such as the nucleation and growth rates of the high-pressure phase. For samples that are opaque to visible light (such as metallic systems), it is necessary to rely on x-ray imaging methods for sample visualization. Here, we present an experimental platform developed at beamline P02.2 at the PETRA III synchrotron radiation source, which is capable of performing simultaneous x-ray imaging and diffraction of samples that are dynamically compressed in piezo-driven diamond anvil cells. This setup utilizes a partially coherent monochromatic x-ray beam to perform lensless phase contrast imaging, which can be carried out using either a parallel- or focused-beam configuration. The capabilities of this platform are illustrated by experiments on dynamically compressed Ga and Ar. Melting and solidification were identified based on the observation of solid/liquid phase boundaries in the x-ray images and corresponding changes in the x-ray diffraction patterns collected during the transition, with significant edge enhancement observed in the x-ray images collected using the focused-beam. These results highlight the suitability of this technique for a variety of purposes, including melt curve determination.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Micro-strains, local stresses, and coherently diffracting domain size in shock compressed Al(100) single crystals

In situ x-ray diffraction (XRD) measurements and their analysis in Al single crystals shock compressed along the [100]-direction were utilized to examine shock wave induced microstructural heterogeneities. High-resolution XRD line profiles for the 200, 400, and 600 Al peaks were measured in uniaxial strain compression states to either 5.6 or 11.7 GPa and partial stress release to 3.5 or 6.6 GPa, respectively. Broadening of the XRD line profiles was analyzed to determine the magnitude of the longitudinal micro-strain distribution (0.195% and 0.28% full width at half maximum for 3.5 and 6.6 GPa stresses, respectively) and the size of coherently diffracting domains (CDDs) (0.125 and 0.07 μm for 3.5 and 6.6 GPa stresses, respectively). From the longitudinal micro-strain distributions, the distribution of local stress differences (or stress deviators) was obtained in the shocked state. The full width at half maximum of this distribution, a measure of the local stress inhomogeneities, is greater than half of the macroscopic stress difference for both 3.5 and 6.6 GPa peak stresses, suggesting considerable variation in local stress deviators. The CDD sizes determined here are comparable to characteristic length scales for defect-free regions determined from defect density measurements in post-shock recovery experiments. As a result, the present work represents an important step in understanding material microstructure and inhomogeneities in the shock-compressed state.

36 MATERIALS SCIENCE↗