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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Ultrafast formation of domain walls of a charge density wave in SmTe 3

We study ultrafast x-ray diffraction on the charge density wave (CDW) of SmTe 3 using an x-ray free-electron laser. The high momentum and time resolution afforded by the x-ray laser enabled capturing fine wave-vector and time-dependent features of the CDW that originate from fast (in time) and sharp (in real space) variations of the CDW lattice distortion, which we attribute to an inversion of the order parameter. These domain inversions occur near the surface and are caused by the short penetration depth of the near-infrared pump with the wavelength centered at 800 nm, resulting in CDW domain walls perpendicular to the sample surface. These domain walls break the CDW long-range order on the scale of the x-ray probe depth, controlled experimentally by the x-ray incidence angle and suppress the diffraction intensity of the CDW for times much longer than the ~1–ps recovery of the electronic gap observed in time and angle-resolved photoemission spectroscopy. We model the spatial and temporal dependences of the order parameter using a simple Ginzburg-Landau model with all the parameters obtained from the published literature. We find reasonable agreement between the calculated and the measured diffraction across the momentum, time, fluence, and incidence angle dependence without adjusting any parameters. In conclusion, we reconstruct the spatial and temporal dependences of the lattice order parameter and find that at long times, depending on the pump fluence, multiple domain walls remain at distances of a few nanometers from the surface.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Mott localization in a pure stripe antiferromagnet Rb 1 - δ Fe 1.5 - σ S 2

A combination of neutron diffraction and angle-resolved photoemission spectroscopy measurements on a pure antiferromagnetic stripe ${\mathrm{Rb}}_{1{-}{\delta}}{\mathrm{Fe}}_{1.5{-}{\sigma}}{\mathrm{S}}_{2}$ is reported here. A neutron diffraction experiment on a powder sample shows that a $98$% volume fraction of the sample is in the antiferromagnetic stripe phase with rhombic iron vacancy order and a refined composition of ${\mathrm{Rb}}_{0.66}{\mathrm{Fe}}_{1.36}{\mathrm{S}}_{2}$, and that only $2$% of the sample is in the block antiferromagnetic phase with $\sqrt{5}\times{}\sqrt{5}$ iron vacancy order. Furthermore, a neutron diffraction experiment on a single crystal shows that there is only a single phase with the stripe antiferromagnetic order with the refined composition of ${\mathrm{Rb}}_{0.78}{\mathrm{Fe}}_{1.35}{\mathrm{S}}_{2}$, while the phase with block antiferromagnetic order is absent. Angle-resolved photoemission spectroscopy measurements on the same crystal with the pure stripe phase reveal that the electronic structure is gapped at the Fermi level with a gap larger than 0.325 eV. The data collectively demonstrate that the extra $10$% iron vacancies in addition to the rhombic iron vacancy order effectively impede the formation of the block antiferromagnetic phase; the data also suggest that the stripe antiferromagnetic phase with rhombic iron vacancy order is a Mott insulator.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Analysis of growth kinetics and impact of NH{sub 3} on the morphology evolution of hexagonal-prism shaped Y{sub 4}O(OH){sub 9}NO{sub 3}/Y{sub 2}O{sub 3} single crystals

Highlights: • Tailored the morphology of Y{sub 4}O(OH){sub 9}NO{sub 3}and Y{sub 2}O{sub 3} crystals using different electrolytes by hydrothermal method. • Role of NH{sub 3} in the formation of hexagonal prism like morphology. • Time dependent experiments to study the growth process and formation of hexagonal prisms. - Abstract: The effect of NH{sub 3} on the morphology evolution of single crystalline hexagonal-prism like Y{sub 4}O(OH){sub 9}NO{sub 3} and Y{sub 2}O{sub 3} has been systematically investigated, as a function of reaction time, by using a combination of powder X-ray diffraction (XRD) and scanning electron microscopy (SEM). Rational control over the morphology has been achieved by the choice of suitable electrolytes like NaNO{sub 3}, KNO{sub 3}, NH{sub 4}NO{sub 3}, KCl and NH{sub 4}Cl in the presence of NH{sub 4}OH. We report that the cross-sectional geometry of hydrothermally grown one-dimensional Y{sub 4}O(OH){sub 9}NO{sub 3} crystals can be tuned from spherical to hexagonal-prism like shape by introducing a particular reagent like NH{sub 4}NO{sub 3} in the presence of NH{sub 4}OH. An ‘oriented attachment’ mediated growth process takes place along with the ‘dissolution-recrystallization’ route which eventually resulted in the generation of the single crystals with hexagonal-prism like morphology.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Characterization of n-Type Iodine-Doped and Indium-Doped CdTe/Cd-Se-Te Thin Films Fabricated by Close-Spaced Sublimation Epitaxy

In this study, n-type CdTe thin films, specifically iodine-doped CdTe (CdTe:I), indium-doped CdTe (CdTe:In), and indium-doped Cd-Se-Te (CST:In), were synthesized using close-spaced sublimation epitaxy (CSSE). Characterization techniques secondary ion mass spectrometry (SIMS), electron backscatter diffraction (EBSD), Hall-effect measurements, and time-resolved photoluminescence (TRPL) were employed to analyze the chemical, structural, and electronic properties of these materials. The results indicated epitaxial single crystal CSSE films grew on the single crystal substrates, with carrier density ranging from 10^14 - 10^16 cm -3 , and after post-annealing, the minority-carrier lifetimes reach near the radiative limit. Additionally, a preliminary exploration of homojunction structures with an n- type (CdTe:In /CST:In /CdTe:I) /CdTe:P /Cu /Mo configuration was performed. The best device performance was achieved with CdTe:I including CdS aiding in band alignment, resulting in a power conversion efficiency (..eta..) of 2.61% with open circuit voltage (Voc) of 850 mV, fill factor (FF) of 47.8%, and short-circuit current (Jsc) of 6.44 mA/cm 2 . The observed low Jsc and efficiency may be attributed to a buried junction and a poor interface, due to dopant interdiffusion. Consequently, further investigations focusing on interface optimization, diffusion blocking, and reduced recombination through passivation, are crucial to enhancing the efficiency of CSSE CdTe homojunction devices in the future.

cadmium compounds↗
DOE OSTI2023

Machine Learning Automated Analysis of Enormous Synchrotron X-ray Diffraction Datasets

X-ray diffraction (XRD) data analysis can be a time-consuming and laborious task. Deep neural network (DNN) based models trained with synthetic XRD patterns have been proven to be a highly efficient, accurate, and automated method for analyzing common XRD data collected from solid samples in ambient environments. However, it remains unclear whether synthetic XRD-based models can be effective in solving micro(μ)-XRD mapping data for in situ experiments involving liquid phases, which always have lower quality and significant artifacts. In this study, we collected μ-XRD mapping data from a LaCl 3 -calcite hydrothermal fluid system and trained two categories of models to analyze the experimental XRD patterns. Here, the models trained solely with synthetic XRD patterns showed low accuracy (as low as 64%) when solving experimental μ-XRD mapping data. However, the accuracy of the DNN models significantly improved (90% or above) when we trained them with a data set containing both synthetic and a small number of labeled experimental μ-XRD patterns. This study highlights the importance of labeled experimental patterns in training DNN models to solve μ-XRD mapping data from in situ experiments involving liquid phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Structural stability of the Li-ion conductor Li7La3Zr2O12 investigated by high-pressure in-situ X-ray diffraction and Raman spectroscopy

Highlights: • Lithium ion conductor of Garnet-related-type structure Li{sub 7}La{sub 3}Zr{sub 2}O{sub 12}. • Conversion(M.E.) • High-pressure behavior of Li{sub 7}La{sub 3}Zr{sub 2}O{sub 12} is investigated up to 70 GPa. • High pressure in-situ X-ray diffraction measurements and Raman spectroscopy. • Tetragonal Li{sub 7}La{sub 3}Zr{sub 2}O{sub 12} transforms to high-pressure cubic one under high pressure. - Abstract: The high-pressure behavior of Li{sub 7}La{sub 3}Zr{sub 2}O{sub 12} (LLZO) with a garnet-related structure has been investigated for the first time by high pressure in situ X-ray diffraction measurements and Raman spectroscopy using a diamond anvil cell. It was found that the tetragonal LLZO transforms to the high-pressure cubic phase (HP-c-LLZO) at 71.8 GPa in a N{sub 2} medium and at 25.8 GPa in the absence of pressure mediums. Uniaxial compression in the absence of pressure mediums induced the phase transition at much lower pressures than in the hydrostatic case when N{sub 2} was used as the pressure medium. High pressure in situ Raman spectroscopy suggested that the Li coordination in HP-c-LLZO was different from that reported in cubic LLZO, which had been stabilized by doping Al at ambient pressure and room temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Diamond detectors for the TOTEM timing upgrade

This paper describes the design and the performance of the timing detector developed by the TOTEM Collaboration for the Roman Pots (RPs) to measure the Time-Of-Flight (TOF) of the protons produced in central diffractive interactions at the LHC . The measurement of the TOF of the protons allows the determination of the longitudinal position of the proton interaction vertex and its association with one of the vertices reconstructed by the CMS detectors. The TOF detector is based on single crystal Chemical Vapor Deposition (scCVD) diamond plates and is designed to measure the protons TOF with about 50 ps time precision. This upgrade to the TOTEM apparatus will be used in the LHC run 2 and will tag the central diffractive events up to an interaction pileup of about 1. A dedicated fast and low noise electronics for the signal amplification has been developed. The digitization of the diamond signal is performed by sampling the waveform. In conclusion, after introducing the physics studies that will most profit from the addition of these new detectors, we discuss in detail the optimization and the performance of the first TOF detector installed in the LHC in November 2015.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1984

An X-ray diffraction study of titanium oxidation

Titanium specimens of commercial purity were exposed at 1100 to 1400 F to laboratory air for times up to 100 hours. The extent of substrate contamination by interstitial oxygen was was determined by a new X-ray diffraction analysis involving transformation of X-ray diffraction intensity bands. The oxygen solid-solubility at the oxide-metal interfaces and its variation with time at temperature were also determined. Diffusion coefficients are deduced from the oxygen depth profiles.

Wiedemann, K. E.↗
DOE OSTI2014

Powder properties of hydrogenated ball-milled graphite

Ball milling is an effective way of producing defective and nanostructured graphite. In this work, the hydrogen storage properties of graphite, ball-milled in a tungsten carbide milling pot under 3 bar hydrogen for various times (0–40 h), were investigated by TGA-Mass Spectrometry, XRD, SEM and laser diffraction particle size analysis. For the conditions used in this study, 10 h is the optimum milling time resulting in desorption of 5.5 wt% hydrogen upon heating under argon to 990 °C. After milling for 40 h, the graphite became significantly more disordered, and the amount of desorbed hydrogen decreased. After milling up to 10 h, the BET surface area increased while particle size decreased; however, there is no apparent correlation between these parameters, and the hydrogen storage properties of the hydrogenated ball-milled graphite.

36 MATERIALS SCIENCE↗
DOE OSTI2015

3D numerical simulation of the long range propagation of acoustical shock waves through a heterogeneous and moving medium

Many situations involve the propagation of acoustical shock waves through flows. Natural sources such as lightning, volcano explosions, or meteoroid atmospheric entries, emit loud, low frequency, and impulsive sound that is influenced by atmospheric wind and turbulence. The sonic boom produced by a supersonic aircraft and explosion noises are examples of intense anthropogenic sources in the atmosphere. The Buzz-Saw-Noise produced by turbo-engine fan blades rotating at supersonic speed also propagates in a fast flow within the engine nacelle. Simulating these situations is challenging, given the 3D nature of the problem, the long range propagation distances relative to the central wavelength, the strongly nonlinear behavior of shocks associated to a wide-band spectrum, and finally the key role of the flow motion. With this in view, the so-called FLHOWARD (acronym for FLow and Heterogeneous One-Way Approximation for Resolution of Diffraction) method is presented with three-dimensional applications. A scalar nonlinear wave equation is established in the framework of atmospheric applications, assuming weak heterogeneities and a slow wind. It takes into account diffraction, absorption and relaxation properties of the atmosphere, quadratic nonlinearities including weak shock waves, heterogeneities of the medium in sound speed and density, and presence of a flow (assuming a mean stratified wind and 3D turbulent ? flow fluctuations of smaller amplitude). This equation is solved in the framework of the one-way method. A split-step technique allows the splitting of the non-linear wave equation into simpler equations, each corresponding to a physical effect. Each sub-equation is solved using an analytical method if possible, and finite-differences otherwise. Nonlinear effects are solved in the time domain, and others in the frequency domain. Homogeneous diffraction is handled by means of the angular spectrum method. Ground is assumed perfectly flat and rigid. Due to the 3D aspect, the code was massively parallelized using the single program, multiple data paradigm with the Message Passing Interfaces (MPI) for distributed memory architectures. This allows us to handle problems in the order of a thousand billion mesh points in the four dimensions (3 dimensions of space plus time). The validity of the method has been thoroughly evaluated on many cases with known solutions: linear piston, scattering of plane wave by a heterogeneous sphere, propagation in a waveguide with a shear flow, scattering by a finite amplitude vortex and nonlinear propagation in a thermoviscous medium. This validation process allows for a detailed assessment of the advantages and limitations of the method. Finally, applications to atmospheric propagation of shock waves will be presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Rapid sensing of hidden objects and defects using a single-pixel diffractive terahertz sensor

Abstract Terahertz waves offer advantages for nondestructive detection of hidden objects/defects in materials, as they can penetrate most optically-opaque materials. However, existing terahertz inspection systems face throughput and accuracy restrictions due to their limited imaging speed and resolution. Furthermore, machine-vision-based systems using large-pixel-count imaging encounter bottlenecks due to their data storage, transmission and processing requirements. Here, we report a diffractive sensor that rapidly detects hidden defects/objects within a 3D sample using a single-pixel terahertz detector, eliminating sample scanning or image formation/processing. Leveraging deep-learning-optimized diffractive layers, this diffractive sensor can all-optically probe the 3D structural information of samples by outputting a spectrum, directly indicating the presence/absence of hidden structures or defects. We experimentally validated this framework using a single-pixel terahertz time-domain spectroscopy set-up and 3D-printed diffractive layers, successfully detecting unknown hidden defects inside silicon samples. This technique is valuable for applications including security screening, biomedical sensing and industrial quality control.

Li, Jingxi (ORCID:0000000165958680)↗
DOE OSTI2017

Controlling the sign of chromatic dispersion in diffractive optics with dielectric metasurfaces

Diffraction gratings disperse light in a rainbow of colors with the opposite order than refractive prisms, a phenomenon known as negative dispersion. While refractive dispersion can be controlled via material refractive index, diffractive dispersion is fundamentally an interference effect dictated by geometry. Here we show that this fundamental property can be altered using dielectric metasurfaces, and we experimentally demonstrate diffractive gratings and focusing mirrors with positive, zero, and hyper-negative dispersion. These optical elements are implemented using a reflective metasurface composed of dielectric nano-posts that provide simultaneous control over phase and its wavelength derivative. In addition, as a first practical application, we demonstrate a focusing mirror that exhibits a five-fold reduction in chromatic dispersion, and thus an almost three-times increase in operation bandwidth compared with a regular diffractive element. This concept challenges the generally accepted dispersive properties of diffractive optical devices and extends their applications and functionalities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Controlling the sign of chromatic dispersion in diffractive optics with dielectric metasurfaces

Diffraction gratings disperse light in a rainbow of colors with the opposite order than refractive prisms, a phenomenon known as negative dispersion. While refractive dispersion can be controlled via material refractive index, diffractive dispersion is fundamentally an interference effect dictated by geometry. Here we show that this fundamental property can be altered using dielectric metasurfaces, and we experimentally demonstrate diffractive gratings and focusing mirrors with positive, zero, and hyper-negative dispersion. These optical elements are implemented using a reflective metasurface composed of dielectric nano-posts that provide simultaneous control over phase and its wavelength derivative. In addition, as a first practical application, we demonstrate a focusing mirror that exhibits a five-fold reduction in chromatic dispersion, and thus an almost three-times increase in operation bandwidth compared with a regular diffractive element. In conclusion, this concept challenges the generally accepted dispersive properties of diffractive optical devices and extends their applications and functionalities.

42 ENGINEERING↗
DOE OSTI2016

Hydrothermal Synthesis and Analysis of Iodine-Containing Sodalite - 16153

Five process variables affecting hydrothermal synthesis of iodide sodalite, Na{sub 8}Al{sub 6}Si{sub 6}O{sub 24}I{sub 2}, were investigated, including NaOH concentration, aging time, temperature, Al/Si ratio, and precursor concentration. X-ray powder diffraction was performed to characterize synthesized samples, and Rietveld refinement method was used to quantify the mass fractions of phases. Iodide sodalite yield increased, in general, as NaOH concentration, aging time, and temperature increased. Lowering the Al/Si ratio from 1 to 0.5 increased the formation of cancrinite. Diluting the precursor concentration in the mixed solution with water revealed that nepheline hydrate-1, a zeolite, formed rather than sodalite. This observation, along with the preferential formation of zeolite A in samples where no NaOH was added, suggests that mechanisms for transport of the ions and formation of the aluminosilicate frameworks vary with hydrothermal conditions. The model for the best synthesis conditions based on the four significant variables is presented. (authors)

36 MATERIALS SCIENCE↗
DOE OSTI2016

High-resolution 2-D Bragg diffraction reveal heterogeneous domain transformation behavior in a bulk relaxor ferroelectric

In-situ measurement of fine-structure of neutron Bragg diffraction peaks from a relaxor single-crystal using a time-of-flight instrument reveals highly heterogeneous mesoscale domain transformation behavior under applied electric fields. We observed that only 25% of domains undergo reorienta- tion or phase transition contributing to large average strains, while at least 40% remain invariant and exhibit microstrains. Such insights could be central for designing new relaxor materials with better performance and longevity. The current experimental technique can also be applied to resolve com- plex mesoscale phenomena in other functional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Evolution of Physical Properties of RE 3 Ni 5 Al 19 Family (RE = Y, Nd, Sm, Gd, Tb, Dy, Ho, and Er)

In this study, single crystals of RE 3 Ni 5 Al 19 series (RE = Y, Nd, Sm, Gd, Tb, Dy, Ho, and Er) are grown using the Al self-flux method. The crystal structure is examined by both single crystal and powder X-ray diffraction. Physical properties are studied for the first time for RE 3 Ni 5 Al 19 (RE = Y, Nd, Gd, Tb, Dy, Ho, and Er) by means of magnetic susceptibility, electrical resistivity, and heat capacity measurements. Complex magnetic behaviors, with up to three transitions present for RE = Sm, Gd, Tb, and Dy, are revealed. Y 3 Ni 5 Al 19 is found to be a nonmagnetic nonsuperconducting metal (above T = 1.8 K) with weak electron–phonon coupling strength.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Modification of carbon nanotubes with fluorinated ionic liquid for improving processability of fluoro-ethylene-propylene

Fluorinated ionic liquid (F-IL), 1-(3-perfluorooctylpropyl)-3-methylimidazolium bis(perfluoroethylsufonyl)amine, had been successfully prepared and employed to modify multi-wall carbon nanotubes (MWCNTs) for improving the processability of fluoro-ethylene-propylene (FEP). The thermally decomposed temperature of F-IL was higher than 350 °C measured by thermal gravimetric analysis (TGA) which indicated that the fluorinated ionic liquid could be suitable for melting blend with FEP (blending at 290 °C) by a twin-screw extruder. Through “cation-π” interaction between the imidazolium cation of F-IL and the graphene surface of MWCNTs, MWCNTs can be modified with F-IL and used as nanofillers to improve the dispersity of MWCNTs in fluorocopolymer FEP verified by SEM images of the FEP nanocomposite. The structural characterization and mechanical property of FEP nanocomposite during the deformation were investigated by tensile experiments and simultaneous time-resolved wide-angle X-ray diffraction (WAXD) and small-angle X-ray scattering (SAXS) techniques.

36 MATERIALS SCIENCE↗