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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Physics constrained unsupervised deep learning for rapid, high resolution scanning coherent diffraction reconstruction

By circumventing the resolution limitations of optics, coherent diffractive imaging (CDI) and ptychography are making their way into scientific fields ranging from X-ray imaging to astronomy. Yet, the need for time consuming iterative phase recovery hampers real-time imaging. While supervised deep learning strategies have increased reconstruction speed, they sacrifice image quality. Furthermore, these methods’ demand for extensive labeled training data is experimentally burdensome. Here, we propose an unsupervised physics-informed neural network reconstruction method, PtychoPINN, that retains the factor of 100-to-1000 speedup of deep learning-based reconstruction while improving reconstruction quality by combining the diffraction forward map with real-space constraints from overlapping measurements. In particular, PtychoPINN gains a factor of 4 in linear resolution and an 8 dB improvement in PSNR while also accruing improvements in generalizability and robustness. This blend of performance and computational efficiency offers exciting prospects for high-resolution real-time imaging in high-throughput environments such as X-ray free electron lasers (XFELs) and diffraction-limited light sources.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Martensite decomposition during rapid heating of Ti-6Al-4V studied via in situ synchrotron X-ray diffraction

Martensite, α‘, commonly appears in Ti-6Al-4V upon rapid cooling from above the β-transus temperature. It is known that α‘ decomposes into α and β at high temperatures but well below the β-transus temperature. Here, we study the decomposition of martensitic Ti-6Al-4V under rapid laser heating, employing in situ synchrotron X-ray diffraction. A comparison is made with post-annealed Ti-6Al-4V under heating to elucidate changes without martensite decomposition. The fast acquisition of X-ray diffraction data at 250 Hz temporally resolves the decomposition process initiated by annihilating dislocations in α‘. The recovery process is accompanied by structural changes in martensite, followed by the phase transformation to β. Thermal profiles estimated from the lattice parameter data reveal the influence of heating rates and dislocation densities on the decomposition process. Throughout the analysis of the diffraction profiles with respect to estimated temperature, we propose a straightforward method for approximating the initiation temperature of martensite decomposition.

42 ENGINEERING↗
DOE OSTI2021

Photothermal behaviour of titanium nitride nanoparticles evaluated by transient X-ray diffraction

The photothermal properties of metal nitrides have recently received significant attention owing to diverse applications in solar energy conversion, photothermal therapies, photoreactions, and thermochromic windows. Here, the photothermal response of titanium nitride nanoparticles is examined using transient X-ray diffraction, in which optical excitation is synchronized with X-ray pulses to characterize dynamic changes in the TiN lattice. Photoinduced diffraction data is quantitatively analyzed to determine increases in the TiN lattice spacing, which are furthermore calibrated against static, temperature-dependent diffraction patterns of the same samples. Measurements of 20 nm and 50 nm diameter TiN nanoparticles reveal transient lattice heating from room temperature up to similar to 175 degrees C for the highest pump fluences investigated here. Increasing excitation intensity drives sublinear increases in lattice temperature, due to increased heat capacity at the higher effective temperatures achieved at higher powers. Temporal dynamics show that higher excitation intensity drives not only higher lattice temperatures, but also unexpectedly slower cooling of the TiN nanoparticles, which is attributed to heating of the solvent proximal to the nanoparticle surface.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2017

Residual stress determination in oxide layers at different length scales combining Raman spectroscopy and X-ray diffraction: Application to chromia-forming metallic alloys

In oxidizing environments, the protection of metals and alloys against further oxidation at high temperature is provided by the oxide film itself. This protection is efficient only if the formed film adheres well to the metal (substrate), i.e., without microcracks and spalls induced by thermomechanical stresses. In this study, the residual stresses at both macroscopic and microscopic scales in the oxide film adhering to the substrate and over the damaged areas have been rigorously determined on the same samples for both techniques. Ni-30Cr and Fe-47Cr alloys have been oxidized together at 900 and 1000 °C, respectively, to create films with a thickness of a few microns. A multi-scale approach was adopted: macroscopic stress was determined by conventional X-ray diffraction and Raman spectroscopy, while microscopic residual stress mappings were performed over different types of bucklings using Raman micro-spectroscopy and synchrotron micro-diffraction. A very good agreement is found at macro- and microscales between the residual stress values obtained with both techniques, giving confidence on the reliability of the measurements. In addition, relevant structural information at the interface between the metallic substrate and the oxide layer was collected by micro-diffraction, a non-destructive technique that allows mapping through the oxide layer, and both the grain size and the crystallographic orientation of the supporting polycrystalline metal located either under a buckling or not were measured.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Bragg coherent diffractive imaging of ferromagnetic nickel nanoparticles

We synthesized Ni nanoparticles with an atmospheric-thermal chemical vapor deposition method and investigated their lattice distortions and defects using Bragg coherent diffractive imaging. Because the strain can alter the magnetic properties of ferromagnetic materials, it is important to study the lattice distortion and structural imperfection. As a result of the Bragg coherent diffractive imaging, we found that the Ni nanocubes have a deformation-free zone in the middle. In addition, the defects such as dislocation and twin domain defects were detected in other Ni nanoparticles based on the Bragg diffraction images and patterns. The imaging of nanoparticles can contribute to a better understanding of their growth mechanisms and improve the design and synthesis of nanoparticles.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

AGES: Automated Gas Environment System for in situ neutron powder diffraction

High fluxes available at modern neutron and synchrotron sources have opened up a wide variety of in situ and operando studies of real processes using scattering techniques. This has allowed the user community to follow chemistry in the beam, which often requires high temperatures, gas flow, etc. In this paper, we describe an integrated gas handling system for the general-purpose powder diffraction beamline Powgen at the Spallation Neutron Source. The Automated Gas Environment System (AGES) allows control of both gas flow and temperature (room temperature to 850 °C), while measuring the partial pressure of oxygen and following the effluent gas by mass spectrometry, concurrent with neutron powder diffraction, in order to follow the structural evolution of materials under these conditions. The versatility of AGES is illustrated by two examples of experiments conducted with the system. In solid oxide fuel cell electrode materials, oxygen transport pathways in double perovskites PrBaCo 2 O 5+δ and NdBaCo 2 O 5+δ were elucidated by neutron diffraction measurements under atmosphere with oxygen partial pressures (pO 2 ) of 10 –1 to 10 –4 (achieved using mixtures of nitrogen and oxygen) and temperatures from 575 to 850 °C. In another example, the potential oxygen storage material La 1–x Sr x FeO 3 was measured under alternating flows of 15% CH 4 in N 2 and air (20% O 2 in N 2 ) at temperatures from 135 to 835 °C. As a result, from the oxygen stoichiometry, the optimal composition for oxygen storage was determined.

47 OTHER INSTRUMENTATION↗
DOE OSTI2018

Simultaneous 8.2 keV phase-contrast imaging and 24.6 keV X-ray diffraction from shock-compressed matter at the LCLS

In this paper, we demonstrate simultaneous phase-contrast imaging (PCI) and X-ray diffraction from shock compressed matter at the Matter in Extreme Conditions endstation, at the Linac Coherent Light Source (LCLS). We utilize the chromaticity from compound refractive X-ray lenses to focus the 24.6 keV 3rd order undulator harmonic of the LCLS to a spot size of 5 μm on target to perform X-ray diffraction. Simultaneous PCI from the 8.2 keV fundamental X-ray beam is used to visualize and measure the transient properties of the shock wave over a 500 μm field of view. Furthermore, we demonstrate the ability to extend the reciprocal space measurements by 5 Å –1 , relative to the fundamental X-ray energy, by utilizing X-ray diffraction from the 3rd harmonic of the LCLS.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

X-ray diffraction at the National Ignition Facility

We report details of an experimental platform implemented at the National Ignition Facility to obtain in situ powder diffraction data from solids dynamically compressed to extreme pressures. Thin samples are sandwiched between tamper layers and ramp compressed using a gradual increase in the drive-laser irradiance. Pressure history in the sample is determined using high-precision velocimetry measurements. Up to two independently timed pulses of x rays are produced at or near the time of peak pressure by laser illumination of thin metal foils. The quasi-monochromatic x-ray pulses have a mean wavelength selectable between 0.6 Å and 1.9 Å depending on the foil material. The diffracted signal is recorded on image plates with a typical 2 θ x-ray scattering angle uncertainty of about 0.2° and resolution of about 1°. Analytic expressions are reported for systematic corrections to 2 θ due to finite pinhole size and sample offset. A new variant of a nonlinear background subtraction algorithm is described, which has been used to observe diffraction lines at signal-to-background ratios as low as a few percent. Variations in system response over the detector area are compensated in order to obtain accurate line intensities; this system response calculation includes a new analytic approximation for image-plate sensitivity as a function of photon energy and incident angle. This experimental platform has been used up to 2 TPa (20 Mbar) to determine the crystal structure, measure the density, and evaluate the strain-induced texturing of a variety of compressed samples spanning periods 2–7 on the periodic table.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Investigating Quantum Materials with Half-Polarized Diffraction and magnetic PDF analysis at the HB-2A Neutron Powder Diffractometer

Local magnetic ordering and anisotropy is often central to the emergent behavior and subsequent functional properties in quantum materials and beyond. Neutron powder diffraction provides a straightforward yet extremely powerful technique for quantitative measurements of microscopic magnetic properties. The HB-2A powder diffractometer located at the High Flux Isotope Reactor in ORNL is traditionally utilized for long-range magnetic structure determination. Recently these capabilities have been extended to include methods aimed at accessing local magnetism: Half- polarized neutron powder diffraction (pNPD) and magnetic pair distribution function (mPDF) analysis. These two distinct techniques are possible on HB-2A due to the versatility of the instrument’s reciprocal space coverage, resolution and novel ultra-low temperature multi-sample changers that operate down to dilution refrigerator temperatures. This provides unique capabilities not found on any powder diffraction instrument and is particularly well suited to investigations of magnetic quantum materials. The development and implementation of these techniques will be discussed with a series of science case examples ranging from geometric frustrated magnets to magnetic metal-organic frameworks. Data reduction and analysis tools will be presented that enable the extraction of the local site susceptibility tensor and local spin-spin correlations in real space. Finally, potential combinations of these techniques in the form of half-polarized magnetic pair distribution function (pmPDF) analysis will be considered. Looking forward, HB-2A is undergoing a detector upgrade that will be in the user program by 2026. This will offer an order of magnitude increase in count rates to further aid the development of these often low signal measurements and provide new scientific capabilities.

Neutron Scattering↗
DOE OSTI2020

Adaptive 3D convolutional neural network-based reconstruction method for 3D coherent diffraction imaging

We present a novel adaptive machine-learning based approach for reconstructing three-dimensional (3D) crystals from coherent diffraction imaging. We represent the crystals using spherical harmonics (SH) and generate the corresponding synthetic diffraction patterns. We utilize 3D convolutional neural networks (CNNs) to learn a mapping between 3D diffraction volumes and the SH, which describe the boundary of the physical volumes from which they were generated. We use the 3D CNN-predicted SH coefficients as the initial guesses, which are then fine-tuned using adaptive model-independent feedback for improved accuracy. We also adaptively tune the locations, intensities, and decay rates of collections of radial basis functions in order to reproduce the non-uniform internal structure of 3D objects and demonstrate the method for a synthetic volume that has an internal void and a density ramp.

36 MATERIALS SCIENCE↗
DOE OSTI2022

On-the-fly autonomous control of neutron diffraction via physics-informed Bayesian active learning

We demonstrate the first live, autonomous control over neutron diffraction experiments by developing and deploying ANDiE: the autonomous neutron diffraction explorer. Neutron scattering is a unique and versatile characterization technique for probing the magnetic structure and behavior of materials. However, instruments at neutron scattering facilities in the world is limited, and instruments at such facilities are perennially oversubscribed. We demonstrate a significant reduction in experimental time required for neutron diffraction experiments by implementation of autonomous navigation of measurement parameter space through machine learning. Prior scientific knowledge and Bayesian active learning are used to dynamically steer the sequence of measurements. We show that ANDiE can experimentally determine the magnetic ordering transition of both MnO and Fe 1.09 Te all while providing a fivefold enhancement in measurement efficiency. Furthermore, in a hypothesis testing post-processing step, ANDiE can determine transition behavior from a set of possible physical models. ANDiE's active learning approach is broadly applicable to a variety of neutron-based experiments and can open the door for neutron scattering as a tool of accelerated materials discovery.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Monitoring molecular nonadiabatic dynamics with femtosecond X-ray diffraction

Significance X-ray crystallography has long been used to determine the structure of crystals and molecular samples. More recent advancements in light sources and computational methods made it possible to routinely determine the structure of large proteins. The introduction of X-ray free-electron lasers opens up the possibility to track the dynamics of molecular structures on a femtosecond time scale and to create molecular movies of chemical reactions. The theory of time-independent diffraction is well known. However, time-resolved diffraction techniques pose not only new challenges to experiments but also to their interpretation. In this work, we present a unified theoretical framework that will aid experimental interpretations as well as predictions of types of X-ray diffraction experiments.

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

Harnessing interpretable and unsupervised machine learning to address big data from modern X-ray diffraction

The information content of crystalline materials becomes astronomical when collective electronic behavior and their fluctuations are taken into account. In the past decade, improvements in source brightness and detector technology at modern X-ray facilities have allowed a dramatically increased fraction of this information to be captured. Now, the primary challenge is to understand and discover scientific principles from big datasets when a comprehensive analysis is beyond human reach. We report the development of an unsupervised machine learning approach, X-ray diffraction (XRD) temperature clustering (X-TEC), that can automatically extract charge density wave order parameters and detect intraunit cell ordering and its fluctuations from a series of high-volume X-ray diffraction measurements taken at multiple temperatures. We benchmark X-TEC with diffraction data on a quasi-skutterudite family of materials, (Ca x Sr 1–x ) 3 Rh 4 Sn 13 , where a quantum critical point is observed as a function of Ca concentration. We apply X-TEC to XRD data on the pyrochlore metal, Cd 2 Re 2 O 7 , to investigate its two much-debated structural phase transitions and uncover the Goldstone mode accompanying them. We demonstrate how unprecedented atomic-scale knowledge can be gained when human researchers connect the X-TEC results to physical principles. Specifically, we extract from the X-TEC–revealed selection rules that the Cd and Re displacements are approximately equal in amplitude but out of phase. This discovery reveals a previously unknown involvement of 5d 2 Re, supporting the idea of an electronic origin to the structural order. Our approach can radically transform XRD experiments by allowing in operando data analysis and enabling researchers to refine experiments by discovering interesting regions of phase space on the fly.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Neutron diffraction study of magnetism in van der Waals layered MnBi 2n Te 3n+1

Two-dimensional van der Waals MnBi 2 n Te 3 n +1 ( n = 1, 2, 3, 4) compounds have been recently found to be intrinsic magnetic topological insulators rendering quantum anomalous Hall effect and diverse topological states. Here, we summarize and compare the crystal and magnetic structures of this family, and discuss the effects of chemical composition on their magnetism. We found that a considerable fraction of Bi occupies at the Mn sites in MnBi 2 n Te 3 n +1 ( n = 1, 2, 3, 4) while there is no detectable Mn at the non-magnetic atomic sites within the resolution of neutron diffraction experiments. The occupancy of Mn monotonically decreases with the increase of n . The polarized neutron diffraction on the representative MnBi 4 Te 7 reveals that its magnetization density is exclusively accumulated at the Mn site, in good agreement with the results from the unpolarized neutron diffraction. The defects of Bi at the Mn site naturally explain the continuously reduced saturated magnetic moments from n = 1 to n = 4. The experimentally estimated critical exponents of all the compounds generally suggest a three-dimensional character of magnetism. Our work provides material-specified structural parameters that may be useful for band structure calculations to understand the observed topological surface states and for designing quantum magnetic materials through chemical doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

I n s i t u observation of a phase transition in silicon carbide under shock compression using pulsed x-ray diffraction

The behavior of silicon carbide (SiC) under shock compression is of interest due to its applications as a high-strength ceramic and for general understanding of shock-induced polymorphism. Here we use the Matter in Extreme Conditions beamline of the Linac Coherent Light Source to carry out a series of time-resolved pump-probe x-ray diffraction measurements on SiC laser-shocked to as high as 206 GPa. Experiments on single crystals and polycrystals of different polytypes show a transformation from a low-pressure tetrahedral phase to the high-pressure rocksalt-type (B1) structure. We directly observe coexistence of the low- and high-pressure phases in a mixed-phase region and complete transformation to the B1 phase above 200 GPa. The densities measured by x-ray diffraction are in agreement with both continuum gas-gun studies and a theoretical B1 Hugoniot derived from static-compression data. Time-resolved measurements during shock loading and release reveal a large hysteresis upon unloading, with the B1 phase retained to as low as 5 GPa. The sample eventually reverts to a mixture of polytypes of the low-pressure phase at late times. Our study demonstrates that x-ray diffraction is an effective means to characterize the time-dependent structural response of materials undergoing shock-induced phase transformations at megabar pressures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Tagging efficiency study of incoherent diffractive vector meson production at the second interaction region at the Electron-Ion Collider

The Electron-Ion Collider (EIC) is an upcoming accelerator facility aimed at exploring the properties of quarks and gluons in nucleons and nuclei, shedding light on their structure and dynamics. The inaugural experimental apparatus, ePIC (electron-Proton and Ion Collider), is designed as a general-purpose detector to address the National Academy of Sciences and the Nuclear Science Advisory Committee physics program at the EIC. The wider EIC community is strongly supporting a second interaction region and an associated second detector to enhance the full science program. In this study, we evaluate how this second interaction region and detector can be complementary to ePIC. The layout of an interaction region for the second detector offers a secondary focus that provides better forward detector acceptance at scattering angles near θ ~ 0 mrad, which can specifically enhance the exclusive, tagging, and diffractive physics program. Here, this article presents an analysis of a tagging program using the second interaction region layout with incoherent diffractive vector meson production. The current design of the second EIC interaction region is evaluated for its vetoing capabilities of incoherent events required for the study of coherent diffractive measurements. We find an increased vetoing performance compared to the ePIC interaction region, thus improving measurements which are important for the spatial imaging of nucleons and nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Diffractive Imaging of C 60 Structural Deformations Induced by Intense Femtosecond Midinfrared Laser Fields

Theoretical studies indicated that C 60 exposed to linearly polarized intense infrared pulses undergoes periodic cage structural distortions with typical periods around 100 fs (1 fs = 10 –15 s). Here, we use the laser-driven self-imaging electron diffraction technique, previously developed for atoms and small molecules, to measure laser-induced deformation of C 60 in an intense 3.6 μm laser field. A prolate molecular elongation along the laser polarization axis is determined to be (6.1 ± 1.4)% via both angular- and energy-resolved measurements of electrons that are released, driven back, and diffracted from the molecule within the same laser field. The observed deformation is confirmed by density functional theory simulations of nuclear dynamics on time-dependent adiabatic states and indicates a nonadiabatic excitation of the h g (1) prolate-oblate mode. Here, the results demonstrate the applicability of laser-driven electron diffraction methods for studying macromolecular structural dynamics in four dimensions with atomic time and spatial resolutions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Potential of Attosecond Coherent Diffractive Imaging

Attosecond science has been transforming our understanding of electron dynamics in atoms, molecules, and solids. However, to date almost all of the attoscience experiments have been based on spectroscopic measurements because attosecond pulses have intrinsically very broad spectra due to the uncertainty principle and are incompatible with conventional imaging systems. In this paper we report an important advance towards achieving attosecond coherent diffractive imaging. Using simulated attosecond pulses, we simultaneously reconstruct the spectrum, 17 probes, and 17 spectral images of extended objects from a set of ptychographic diffraction patterns. We further confirm the principle and feasibility of this method by successfully performing a ptychographic coherent diffractive imaging experiment using a light-emitting diode with a broad spectrum. We believe this work clears the way to an unexplored domain of attosecond imaging science, which could have a far-reaching impact across different disciplines.

36 MATERIALS SCIENCE↗