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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Highly ordered graphite (HOPG) to hexagonal diamond (lonsdaleite) phase transition observed on picosecond time scales using ultrafast x-ray diffraction

Here, the response of rapidly compressed highly oriented pyrolytic graphite (HOPG) normal to its basal plane was investigated at a pressure of ~80 GPa. Ultrafast x-ray diffraction using ~100 fs pulses at the Materials Under Extreme Conditions sector of the Linac Coherent Light Source was used to probe the changes in crystal structure resulting from picosecond timescale compression at laser drive energies ranging from 2.5 to 250 mJ. A phase transformation from HOPG to a highly textured hexagonal diamond structure is observed at the highest energy, followed by relaxation to a still highly oriented, but distorted graphite structure following release. We observe the formation of a highly oriented lonsdaleite within 20 ps, subsequent to compression. This suggests that a diffusionless martensitic mechanism may play a fundamental role in phase transition, as speculated in an early work on this system, and more recent static studies of diamonds formed in impact events.

58 GEOSCIENCES↗
DOE OSTI2015

Magnetic structure and crystal-field states of the pyrochlore antiferromagnet Nd 2 Zr 2 O 7

In this paper, we present synchrotron x-ray diffraction, neutron powder diffraction, and time-of-flight inelastic neutron scattering measurements on the rare earth pyrochlore oxide Nd 2 Zr 2 O 7 to study the ordered state magnetic structure and cystal-field states. The structural characterization by high-resolution synchrotron x-ray diffraction confirms that the pyrochlore structure has no detectable O vacancies or Nd/Zr site mixing. The neutron diffraction reveals long-range all-in/all-out antiferromagnetic order below T N ≈0.4 K with propagation vector k = (0 0 0) and an ordered moment of 1.26(2) μ B /Nd at 0.1 K. The ordered moment is much smaller than the estimated moment of 2.65μ B /Nd for the local <111> Ising ground state of Nd 3+ (J=9/2) suggesting that the ordering is partially suppressed by quantum fluctuations. The inelastic neutron scattering experiment further confirms the Ising anisotropic ground state of Nd 3+ and also reveals its dipolar-octupolar character which possibly induces the quantum fluctuation. Lastly, the crystal-field level scheme and ground state wave function have been determined.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Electric field effect on chemical and phase equilibria in nano-TiB 2 –TiO 2 –TiBO 3 system at <650 °C: an in situ time-resolved energy dispersive x-ray diffraction study with an ultrahigh energy synchrotron probe

Nano-TiB 2 powder of 58 nm size with TiO 2 and TiBO 3 as secondary phases was heated with 20 °C to <650 °C in argon while applying an electric field. The powder became conductive at 520 and 305 °C (T onset ) for 16 and 40 V/cm, respectively, at which point current bursts of 4.5 and 10.0 A (peak value) were observed. Current bursts were accompanied by >1% TiB 2 unit cell expansion, exceeding zero field thermally induced expansion. The current bursts also induced nonisothermal reaction between TiB 2 and TiO 2 , yielding TiBO 3 that is absent with no field. Increase from 16 to 40 V/cm shifts the TiB 2 → TiBO 3 reaction forward, decreases T onset but increases reaction rate. Analysis using Van’t Hoff relation, including electrochemical effects, precluded possibility of appreciable Joule heating, which was supported with adiabatic internal temperature calculations. In conclusion, the observed low temperature oxidation of TiB 2 to TiBO 3 that is electrochemically driven and is mediated by the TiO 2 solid electrolyte.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The lattice parameter – composition relationship of the body centered cubic uranium-niobium alloys

In this paper, in-situ time-of-flight neutron diffraction experiments were performed on uranium-niobium alloy with 6 wt% Nb to study the lattice parameter-composition relationship for the body centered cubic (bcc) alloys. Based on lattice-parameter measurements of Nb-supersaturated γs phase over the range of 450 – 790 °C, an improved Vegard's-type relationship was established for determination of Nb concentrations at elevated temperatures. Neutron diffraction data were also collected as a function of aging time over the 450 - 600 °C range when γs phase decomposed isothermally into the mixture of orthorhombic α-U and Nb-rich bcc phase, as well as at room-temperature on the alloys aged ex-situ at 500 °C up to five years. From these measurements, the average Nb concentrations in the bcc phase were determined based on the Rietveld refinements of weight fraction and mass conservation relations (lever rule). Over the 15at% – 78at% range of Nb concentrations that correspond to different experimental aging times, the lattice parameters at constant temperatures exhibit a nonlinear S-shaped variation with Nb concentration, and the associated excess volumes of mixing can be described by a subregular solution model of the Redlich–Kister type of polynomial. Over the full range of composition the S-shaped deviation from Vegard's law can be modeled using a combination of an elastic continuum model and a perturbation to the radii of the solute atoms in the solvent, suggesting that electronic interactions between solute and solvent atoms could play an important role in the compositional dependence of lattice parameter for the γ-phase U-Nb alloys. While Vegard's law is a straightforward and reasonably good approximation for the bcc solid solutions in the U-Nb system, the Nb concentrations determined from the weight fraction refinements of diffraction data provide internally consistent, mass-conserving estimates of solute redistribution for the monotectoid reaction.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Towards in-situ high precision local material velocity measurements in lattice materials under dynamic compression

The study of dynamic compression of materials requires high precision spatial and temporal resolution to infer the material state at any given time. In ultra-fast imaging experiments such as those performed at the Dynamic Compression Sector at the Advanced Photon Source, the current CCD frame rate is less than the X-ray pulse rate necessitating that 4 CCDs be used to image a single scintillator screen to obtain the same projection of transmitted or diffracted beam at time intervals synchronized with the X-ray beam. The use of multiple-camera setups is often employed for a variety of reasons including enhancing the temporal resolution through interleaving frames or increasing the number of viewpoints, for example. Physical corrections are made to have each CCD approximately viewing the same field of view, however we present corrections that can be made after the data collection to further refine and be able to compare movements and changes in the sample between independent CCDs. These software corrections enable higher precision and higher fidelity comparison of position changes due to sample deformation. Furthermore, we present a method to correct images (or frames) as a demonstration toward high fidelity displacement measurements in these types of ultra-fast multi-camera setup experiments.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Fabrication experiments on supersmooth optics for extrasolar planet detection

The direct detection of extrasolar planets by imaging will require reductions in scattered and diffracted light by factors in excess of 1000 within one arcsecond of a bright source. While diffraction can be reduced by a number of approaches, small angle scatter can only be reduced by controlling midspatial frequency figure errors. The surface requirements are reviewed and their meaning when compared to the data base of existing mirrors is considered. Experiments are discribed that were successful in reducing midspatial frequency figure so that the scatter level was 500 times less than diffraction for a 25-cm spherical mirror.

Ftaclas, C.↗
DOE OSTI2018

Imaging electron-density fluctuations by multidimensional X-ray photon-coincidence diffraction

The ultrafast spontaneous electron-density fluctuation dynamics in molecules is studied theoretically by off-resonant multiple X-ray diffraction events. The time- and wavevector-resolved photon-coincidence signals give an image of electron-density fluctuations expressed through the four-point correlation function of the charge density in momentum space. A Fourier transform of the signal provides a real-space image of the multipoint charge-density correlation functions, which reveal snapshots of the evolving electron density in between the diffraction events. The proposed technique is illustrated by ab initio simulations of the momentum- and real-space inelastic scattering signals from a linear cyanotetracetylene molecule.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Diffractive Imaging of Conical Intersections Amplified by Resonant Infrared Fields

The fate of virtually all photochemical reactions is determined by conical intersections. These are energetically degenerate regions of molecular potential energy surfaces that strongly couple electronic states, thereby enabling fast relaxation channels. Their direct spectroscopic detection relies on weak features that are often buried beneath stronger, less interesting contributions. For azobenzene photoisomerization, a textbook photochemical reaction, we demonstrate how a resonant infrared field can be employed during the conical intersection passage to significantly enhance its coherence signatures in time-resolved Xray diffraction while leaving the product yield intact. Furthermore, this transition-state amplification holds promise to bring signals of conical intersections above the detection threshold.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Ultrafast self-gating Bragg diffraction of exploding nanocrystals in an X-ray laser

In structural determination of crystalline proteins using intense femtosecond X-ray lasers, damage processes lead to loss of structural coherence during the exposure. We use a nonthermal description for the damage dynamics to calculate the ultrafast ionization and the subsequent atomic displacement. These effects degrade the Bragg diffraction on femtosecond time scales and gate the ultrafast imaging. This process is intensity and resolution dependent. At high intensities the signal is gated by the ionization affecting low resolution information first. At lower intensities, atomic displacement dominates the loss of coherence affecting high-resolution information. We find that pulse length is not a limiting factor as long as there is a high enough X-ray flux to measure a diffracted signal.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Data-driven discovery of dynamics from time-resolved coherent scattering

Coherent X-ray scattering (CXS) techniques are capable of interrogating dynamics of nano- to mesoscale materials systems at time scales spanning several orders of magnitude. However, obtaining accurate theoretical descriptions of complex dynamics is often limited by one or more factors—the ability to visualize dynamics in real space, computational cost of high-fidelity simulations, and effectiveness of approximate or phenomenological models. In this work, we develop a data-driven framework to uncover mechanistic models of dynamics directly from time-resolved CXS measurements without solving the phase reconstruction problem for the entire time series of diffraction patterns. Our approach uses neural differential equations to parameterize unknown real-space dynamics and implements a computational scattering forward model to relate real-space predictions to reciprocal-space observations. This method is shown to recover the dynamics of several computational model systems under various simulated conditions of measurement resolution and noise. Moreover, the trained model enables estimation of long-term dynamics well beyond the maximum observation time, which can be used to inform and refine experimental parameters in practice. Finally, we demonstrate an experimental proof-of-concept by applying our framework to recover the probe trajectory from a ptychographic scan. Our proposed framework bridges the wide existing gap between approximate models and complex data.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Ab initio evidence for nonthermal characteristics in ultrafast laser melting

Laser melting of semiconductors has been observed for almost 40 years; surprisingly, it is not well understood where most theoretical simulations show a laser-induced thermal process. Ab initio nonadiabatic simulations based on real-time time-dependent density functional theory reveal intrinsic nonthermal melting of silicon, at a temperature far below the thermal melting temperature of 1680 K. Both excitation threshold and time evolution of diffraction intensity agree well with experiment. Nonthermal melting is attributed to excitation-induced drastic changes in bonding electron density, and the subsequent decrease in the melting barrier, rather than lattice heating as previously assumed in the two-temperature models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Unsupervised classification for region of interest in X-ray ptychography

X-ray ptychography offers high-resolution imaging of large areas at a high computational cost due to the large volume of data provided. To address the cost issue, we propose a physics-informed unsupervised classification algorithm that is performed prior to reconstruction and removes data outside the region of interest (RoI) based on the multimodal features present in the diffraction patterns. The preprocessing time for the proposed method is inconsequential in contrast to the resource-intensive reconstruction process, leading to an impressive reduction in the data workload to a mere 20% of the initial dataset. This capability consequently reduces computational time dramatically while preserving reconstruction quality. Through further segmentation of the diffraction patterns, our proposed approach can also detect features that are smaller than beam size and correctly classify them as within the RoI.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

High pressure high temperature devitrification of Fe 78 B 13 Si 9 metallic glass with simultaneous x-ray structural characterization

Changes in bulk crystallization behavior following devitrification at high pressure are investigated for a Fe 78 B 13 Si 9 composition metallic glass using in-situ energy dispersive x-ray powder diffraction. Crystallization with time was evaluated for a series of measurements to a maximum pressure of 5.63 ± 0.15 GPa for the Fe 78 B 13 Si 9 glass. Pressure was found to strongly affect onset bulk crystallization temperature T x . Here, crystallization at each pressure was found to progress in two stages. In the first stage, α-Fe precipitates and in the second Fe 2 B forms while α-Fe continues to crystallize. Complementary high pressure room temperature studies were conducted.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Microstructure Evolution of U–Zr System in A Thermal Cycling Neutron Diffraction Experiment: Extruded U–10Zr (wt. %)

Microstructure evolution of 1073 K extruded U–10Zr (wt. %) fuel during thermal cycling (303–1073 K with a ~9 hour hold at 873 K during cooling) was investigated using in situ neutron diffraction. Analysis was performed using Rietveld texture and crystal structure refinements from time–of–flight neutron diffraction data, with a focus on the evolution of textures and lattice parameters as a function of temperature. The α–U phase exhibits lattice contraction with increasing temperature along the b lattice direction and lattice expansion in the other directions while the other phases exhibit lattice expansion with temperature in all directions. Contrary to the established phase diagram, the β–U phase is absent at the temperatures of the thermal cycling. (001) α and (110) γ plane normals are observed with a strong preferred orientation along the extrusion direction. Finally, the variant selection of (001) α ||(110) γ is observed for the first time.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

Hybrid Ultrasonic TOFD Imaging of Weld Flaws Using Wavelet Transforms and Image Registration

Ultrasonic time of flight diffraction (TOFD) is an effective weld crack inspection technique. Due to the intensity of diffraction wave is rather weak compared with the lateral wave and the bottom echo wave, thus the signal-to-ratio (SNR) of TOFD image is low. A new dichotomous method is comprised of two steps that contains wavelet shrinkage and image registration is proposed in this paper to reduce the noise and improve the resolution of TOFD images as well. In order to evaluate the reliability of our proposed method in this paper, we have established the experiment system, and sampled a number of TOFD data with random distribution of noise characteristics. We adopted one-dimension wavelet transform and two-dimension wavelet transform in the very beginning of the first step of the proposed algorithm respectively. The SNR of the result obtained in this step is improved significantly compared with the classic algorithms. Next, the image registration is applied. After the registered images have been added to form a new one, then it comes to the final result that shows not only the SNR but also the definition of the image is enhanced effectively.

42 ENGINEERING↗
DOE OSTI2014

Time-, frequency-, and wavevector-resolved x-ray diffraction from single molecules

Using a quantum electrodynamic framework, we calculate the off-resonant scattering of a broadband X-ray pulse from a sample initially prepared in an arbitrary superposition of electronic states. The signal consists of single-particle (incoherent) and two-particle (coherent) contributions that carry different particle form factors that involve different material transitions. Single-molecule experiments involving incoherent scattering are more influenced by inelastic processes compared to bulk measurements. The conditions under which the technique directly measures charge densities (and can be considered as diffraction) as opposed to correlation functions of the charge-density are specified. The results are illustrated with time- and wavevector-resolved signals from a single amino acid molecule (cysteine) following an impulsive excitation by a stimulated X-ray Raman process resonant with the sulfur K-edge. Our theory and simulations can guide future experimental studies on the structures of nano-particles and proteins.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Phase evolution of U-Zr system in a thermal cycling neutron diffraction experiment: as-cast U-35Zr and U-50Zr

Here, phase evolution of as-cast U-35 wt% Zr and U-50 wt% Zr alloys during thermal cycling (303–1073 K) was investigated using in-situ neutron diffraction. Analysis was performed using Rietveld crystal and microstructure refinements from time-of-flight neutron diffraction data, with a focus on evolution of lattice parameter, atom ordering, unit cell volume, and weight fractions during the thermal cycling. Disordered δ-UZr 2 and residual γ-(U,Zr) phase are retained in the field of δ of the U-Zr equilibrium phase diagram for the U-50Zr sample, and in the field between δ and α-U for the U-35Zr sample. The α phase that is present in the reported phase diagrams of U-Zr was not observed in the diffraction patterns. The evolutions of lattice parameter and unit cell volume of δ and γ are affected by both thermal expansion and chemistry.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗