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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Mechanisms of Pressure-Induced Phase Transitions by Real-Time Laue Diffraction

Synchrotron X-ray radiation Laue diffraction is a widely used diagnostic technique for characterizing the microstructure of materials. An exciting feature of this technique is that comparable numbers of reflections can be measured several orders of magnitude faster than using monochromatic methods. This makes polychromatic beam diffraction a powerful tool for time-resolved microstructural studies, critical for understanding pressure-induced phase transition mechanisms, by in situ and in operando measurements. The current status of this technique, including experimental routines and data analysis, is presented along with some case studies. The new experimental setup at the High-Pressure Collaborative Access Team (HPCAT) facility at the Advanced Photon Source, specifically dedicated for in situ and in operando microstructural studies by Laue diffraction under high pressure, is presented.

36 MATERIALS SCIENCE↗
DOE OSTI2020

In Situ Synchrotron X-ray Diffraction Investigations of the Nonlinear Deformation Behavior of a Low Modulus β -Type Ti36Nb5Zr Alloy

The low modulus β-type Ti alloys usually have peculiar deformation behaviors due to their low phase stability. However, the study of the underlying mechanisms is challenging since some physical mechanisms are fully reversible after the release of the load. In this paper, the deformation behavior of a low modulus β-type Ti36Nb5Zr alloy was investigated with the aid of in situ synchrotron X-ray diffraction (SXRD) during tensile loading. The evolution of lattice strains and relative integrated diffraction peak intensities of both the β and α” phases were analyzed to determine the characteristics of the potential deformation mechanisms. Upon loading, the α” diffraction spots appeared at specific azimuth angles of the two-dimensional SXRD patterns due to the <110> fiber texture of original β grains and the selection of favorable martensitic variants. The nonlinear deformation behavior originated from a reversible stress-induced martensitic transformation (SIMT). However, the SIMT contributed a little to the large recoverable strain of over 2.0%, which was dominated by the elastic deformation of the β phase. Various deformation mechanisms were activated successively at different applied strains, including elastic deformation, SIMT and plastic deformation. Our investigations provide in-depth understandings of the deformation mechanisms in β-type Ti alloys with low elastic modulus.

36 MATERIALS SCIENCE↗
DOE OSTI2021

In Situ Synchrotron X-ray Micro-Diffraction Investigation of Elastic Strains in Laminated Ti-Al Composites

Spatially resolved elastic strains in the bulk interior of a laminated Ti-Al metal composite were studied during in situ tensile loading at strains up to 1.66% by a synchrotron-based micro-diffraction technique, namely differential aperture X-ray microscopy (DAXM). For both Al and Ti grains, deviatoric elastic strains were estimated based on polychromatic X-ray microbeam diffraction, while lattice strains along the normal direction of the tensile sample were directly measured using monochromatic X-ray microbeam diffraction. The estimated deviatoric strains show large spatial variations, and the mean values are consistent with the external loading conditions, i.e., increasing tensile strain along the tensile direction and increasing compressive strain along the sample normal with increasing loading. The directly measured lattice strains also show large spatial variations, although the magnitude of this variation is smaller than that for the estimated deviatoric strain. The directly measured lattice strains in Ti grains are largely consistent with the external loading, whereas those in Al grains are in contradiction with the external loading. The causes of the experimental results are discussed and related to both the laminated microstructure of the composite material and the limitations of the techniques.

36 MATERIALS SCIENCE↗
NASA NTRS2001

Phase sensitive x-ray diffraction imaging of defects in biological macromolecular crystals

Conventional x-ray diffraction topography is currently used to map defects in the bulk of protein crystals, but the lack of sufficient contrast is frequently a limiting factor. We experimentally demonstrate that this barrier can be circumvented using a method that combines phase sensitive and diffraction imaging principles. Details of defects revealed in tetragonal lysozyme and cubic ferritin crystals are presented and discussed. The approach enabling the detection of the phase changes of diffracted x rays should prove to be useful in the study of defect structures in a broad range of biological macromolecular crystals.

Muramidase/chemistry↗
NASA NTRS2002

Interference from the Robledo DSN Transmitters to Central Madrid IMT-2000/UMTS System through Terrain Diffraction at S-Band

This study evaluates the possible interference from DSN Robledo 70-m transmitter with Madrid IMT-2000/UMTS wireless users in Spain as both systems will share the same frequency band. Using the effective earth radius, the 50 km terrain profile between Robledo and Madrid is modified and reconstructed. The diffraction propagation losses due to mountain peaks are calculated for the receivers in Madrid urban area. The mountains along the path are simplified into a rounded knife-edge and a rounded obstacle. The results show that for a near surface receiver (1.5 m above the ground) in Madrid, interference signal powers received are less than -135 dBm, which is far below the -109 dBm, the IMT-2000 wireless phone threshold. When a receiver is located at about 40 m above the ground (e.g., the top of Clock Tower of Cibeles Palace), diffraction will generate interference power less than -115 dBm. We find that our calculation results are basically consistent with those from the Longley-Rice model, while the latter has smaller loss because of the low resolution terrain profile used. As a comparison, we also find that the measurements of interference powers of -121.2 dBm at the top of Clock tower is in the range of the estimation. We conclude that the interference through the diffraction mechanism will not cause any problem to IMT-2000/UMTS users at near the surface of Madrid urban area.

telecommunications↗
NASA NTRS2014

Assessment of Shape Memory Alloys - From Atoms To Actuators - Via In Situ Neutron Diffraction

As shape memory alloys (SMAs) become an established actuator technology, it is important to identify the fundamental mechanisms responsible for their performance by understanding microstructure performance relationships from processing to final form. Yet, microstructural examination of SMAs at stress and temperature is often a challenge since structural changes occur with stress and temperature and microstructures cannot be preserved through quenching or after stress removal, as would be the case for conventional materials. One solution to this dilemma is in situ neutron diffraction, which has been applied to the investigation of SMAs and has offered a unique approach to reveal the fundamental micromechanics and microstructural aspects of bulk SMAs in a non-destructive setting. Through this technique, it is possible to directly correlate the micromechanical responses (e.g., internal residual stresses, lattice strains), microstructural evolutions (e.g., texture, defects) and phase transformation properties (e.g., phase fractions, kinetics) to the macroscopic actuator behavior. In this work, in situ neutron diffraction was systematically employed to evaluate the deformation and transformation behavior of SMAs under typical actuator conditions. Austenite and martensite phases, yield behavior, variant selection and transformation temperatures were characterized for a polycrystalline NiTi (49.9 at. Ni). As the alloy transforms under thermomechanical loading, the measured textures and lattice plane-level variations were directly related to the cyclic actuation-strain characteristics and the dimensional instability (strain ratcheting) commonly observed in this alloy. The effect of training on the shape memory characteristics of the alloy and the development of two-way shape memory effect (TWSME) were also assessed. The final conversion from a material to a useful actuator, typically termed shape setting, was also investigated in situ during constrained heatingcooling and subsequent shape recovery experiments. Neutron diffraction techniques are also being applied to the investigation of novel high temperature SMAs with the objective of designing alloys with better stability, higher transition temperatures and ultimately superior durability.

Shape Memory Alloys↗
NASA NTRS2019

Advanced Diffractive MetaFilm Sailcraft

A fast-tracked multifaceted approach that integrated NASA, industry, and academia was successfully executed to advance the novel concept of radiation pressure by means of a thin diffractive film. This pioneering new approach to light sailing was found to offer advantages over reflective sails - especially for missions that include close orbits or a close fly-by of the sun.The research effort included experiments, numerical modeling, and an "incubator meeting" that brought together over 35 researchers and stakeholders to uncover some of the most feasible means of advancing both the TRL and mission capabilities of diffractive sailcraft. One of the outcomes of the incubator meeting was to focus this Phase I research on a solar polar orbiter mission for heliophysics experiments. NASA decadal surveys and other reports have repeatedly pointed out that scientists have only a paucity of information about the sun beyond the ecliptic plane. The TRL has been advanced from 1 to 3 during this Phase I research with the help of experiments that have verified the predicted force and mechanical control afforded by diffractive sails. Knowledge gained from the experiments and numerical models was not only disseminated in peer reviewed publications and conferences, but it also resulted in a patent disclosure.

Diffractive↗
DOE OSTI2025

In-Situ Synchrotron X-Ray Diffraction of Ultrasonic Microstructural Refinement During Solidification in a Commercial Al–Si–Mg Alloy

This study reports the first use of in-situ synchrotron X-ray diffraction (SXRD) to study the effects of ultrasonic melt processing (USMP) on phase and grain size evolution during solidification in a commercial Al–Si–Mg casting alloy. USMP is a technique that, when applied to aluminum as it solidifies, can be used to refine the local microstructure of large-scale castings. Analysis of the in-situ SXRD data to estimate the average grain size of primary α-Al grains during USMP demonstrates that USMP slows the growth rate of α-Al grains and reduces grain size by 36 pct. Furthermore, there is also evidence that USMP causes the primary α-Al grains to move relative to the X-ray beam; such motion increases the probability of primary α-Al grains colliding and fragmenting. This movement becomes constrained at the onset of the Al–Si binary eutectic, suggesting that USMP ceases to effectively refine the microstructure once the Al–Si binary eutectic begins to form. Complementary laboratory-scale X-ray diffraction (XRD) data were used to correlate the lattice parameters of the α-Al and Si (D-A4) phases with temperature to estimate cooling rate during solidification. Thus, this study can guide the design of novel castings with spatially distributed fine-grained regions produced using local ultrasonic processing.

Aluminum Alloys↗
DOE OSTI2024

The Electron‐Density Distribution of UCl 4 and Its Topology from X‐ray Diffraction

Abstract The chemistry of electrons in actinide complexes and materials is still poorly understood and represents a serious challenge and opportunity for experiment and theory. The study of the electron density distribution of the ground state of such systems through X‐ray diffraction represents a unique opportunity to quantitatively investigate different chemical bonding interactions at once, but was considered “almost impossible” on heavy‐atom systems, until very recently. Here, we present a combined experimental and theoretical investigation of the electron density distribution in UCl_ 4 crystals and comparison with the previously reported spin density distribution from polarized neutron diffraction. All approaches provide a consistent picture in terms of electron and spin density distribution, and chemical bond characterization. More importantly, the synergy between experiments and quantum‐mechanical calculations allows to highlight the remarkable sensitivity of X‐ray diffraction to electrons in materials.

Chemistry↗
DOE OSTI2022

Gluon dipole factorisation for diffractive dijets

Within the colour dipole picture for deep inelastic scattering at small Bjorken x , we study the production of a pair of relatively hard jets via coherent diffraction. By “relatively hard” we mean that the transverse momenta of the two jets — the quark ($q$) and the antiquark ($\overline{q}$) generated by the decay of the virtual photon — are much larger than the target saturation momentum Q s (Y P ) evaluated at the rapidity gap Y P . We argue that the typical final-state configurations are such that the hard $q$$\overline{q}$ dijets are accompanied by a semi-hard gluon jet, with a transverse momentum of the order of Q s (Y P ). The presence of this third jet ensures that the scattering is strong and thus avoids the strong suppression of exclusive (hard) dijet production due to colour transparency. For such “2+1” jet configurations, we demonstrate that both the emission of the semi-hard gluon and its scattering with the hadronic target can be factorised in terms of an effective gluon-gluon dipole. This effective description, originally proposed in [1–7], builds a bridge between the colour dipole picture and the transverse-momentum dependent (TMD) version of the collinear factorisation: the cross-section for diffractive 2+1 jets can be written as the product between a hard factor describing the $q$$\overline{q}$ dijets and a semi-hard factor expressing the unintegrated gluon distribution of the Pomeron. The latter is controlled by gluon dipole scattering in the black disk limit and hence is strongly sensitive to gluon saturation. By integrating out the kinematics of the 3 jets, we obtain the $q$$\overline{q}$$g$ contribution to the diffractive structure function in collinearly-factorised form.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Neutron Diffraction Analysis of Residual Strain in High-Pressure Die Cast A383 Engine Blocks

The residual strains in three high-pressure die cast A383 engine blocks were measured using neutron diffraction. Residual strains and stresses can be generated during high-pressure die casting process due to high thermal gradients and may cause fatigue failure or dimensional distortion. Neutron diffraction can measure the residual strain distributions deep inside castings with complex geometries, because neutrons can penetrate substantially more material than x-rays. In this paper, the residual strains (in the axial and hoop directions) along the whole cylinder bridge of high-pressure die cast A383 engine blocks in as-cast and heat-treated conditions were measured by neutron diffraction methods. The effect of heat treatment on the distribution and magnitude of residual strains was also investigated. The results indicate that the residual strain in the cylinder bridge is tensile in both the axial and hoop components for both the as-cast and the heat-treated engine blocks. The residual strain in the hoop direction is bigger in magnitude than the residual strain in the axial direction. Heat treatment significantly relaxes the residual strain in the axial direction but only slightly relaxes the residual strain in the hoop direction.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Co 3 Ga 2 Ge 5 : Probing site mixing of the Ru 3 Sn 7 structure type with elements difficult to distinguish by diffraction

Co 3 Ga 2 Ge 5 was synthesized through arc-melting stoichiometric ratios of the elements, and a Ru 3 Sn 7 -type structure was confirmed by X-ray diffraction. Because Co 3 Ga 2 Ge 5 contains Ga and Ge, which have very similar X-ray and neutron scattering factors, any Ga/Ge crystallographic site preference cannot be determined with diffraction alone. The purpose of this study is to highlight the importance of using multiple techniques to characterize otherwise structurally ambiguous intermetallic compounds. Here, we utilize 71 Ga nuclear magnetic resonance spectroscopy and an analysis of the X-ray absorption fine structure to clarify the amount of Ga/Ge site mixing. Our combined use of X-ray diffraction and spectroscopy provides a comprehensive structural analysis of Ga site mixing across the Ge crystallographic sites, enhancing the understanding of the structure and properties of Co 3 Ga 2 Ge 5 .

36 MATERIALS SCIENCE↗
DOE OSTI2020

The exit-wave power-cepstrum transform for scanning nanobeam electron diffraction: robust strain mapping at subnanometer resolution and subpicometer precision

Scanning nanobeam electron diffraction (NBED) with fast pixelated detectors is a valuable technique for rapid, spatially resolved mapping of lattice structure over a wide range of length scales. However, intensity variations caused by dynamical diffraction and sample mistilts can hinder the measurement of diffracted disk centers as necessary for quantification. Robust data processing techniques are needed to provide accurate and precise measurements for complex samples and non-ideal conditions. Here we present an approach to address these challenges using a transform, called the exit wave power cepstrum (EWPC), inspired by cepstral analysis in audio signal processing. The EWPC transforms NBED patterns into real-space patterns with sharp peaks corresponding to inter-atomic spacings. We describe a simple analytical model for interpretation of these patterns that cleanly decouples lattice information from the intensity variations in NBED patterns caused by tilt and thickness. With tracking the inter-atomic spacing peaks in EWPC patterns, strain mapping is demonstrated for two practical applications: mapping of ferroelectric domains in epitaxially strained PbTiO 3 films and mapping of strain profiles in arbitrarily oriented core-shell Pt-Co nanoparticle fuel-cell catalysts. The EWPC transform enables lattice structure measurement at sub-pm precision and sub-nm resolution that is robust to small sample mistilts and random orientations.

42 ENGINEERING↗
DOE OSTI2023

Multi-scale time-resolved electron diffraction: A case study in moiré materials

Ultrafast-optical-pump — structural-probe measurements, including ultrafast electron and x-ray scattering, provide direct experimental access to the fundamental timescales of atomic motion, and are thus foundational techniques for studying matter out of equilibrium. High-performance detectors are needed in scattering experiments to obtain maximum scientific value from every probe particle. Here we deploy a hybrid pixel array direct electron detector to perform ultrafast electron diffraction experiments on a WSe 2 /MoSe 2 2D heterobilayer, resolving the weak features of diffuse scattering and moiré superlattice structure without saturating the zero order peak. Enabled by the detector’s high frame rate, we show that a chopping technique provides diffraction difference images with signal-to-noise at the shot noise limit. Finally, we demonstrate that a fast detector frame rate coupled with a high repetition rate probe can provide continuous time resolution from femtoseconds to seconds, enabling us to perform a scanning ultrafast electron diffraction experiment that maps thermal transport in WSe 2 /MoSe 2 and resolves distinct diffusion mechanisms in space and time.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Rietveld Refinement for Macromolecular Powder Diffraction

Powder X-ray diffraction (PXRD) has been employed extensively for the structural characterization of materials, quantitative analysis of multicomponent mixtures, phase identification, texture, and microstructural analysis. At the heart of all those lies the Rietveld method, which has revolutionized the use of powder diffraction for materials studies. Initially applied to minerals and inorganics, the Rietveld method has progressively been used for more complex materials, for instance, zeolites and pharmaceuticals. A major advance of the method came some 20 years ago, when the first protein structure was successfully refined. Because of the sheer complexity of macromolecules, several new approaches and algorithms had to be pioneered or adapted from macromolecular single-crystal diffraction experiments, thus constituting macromolecular PXRD a quite unique field of study. This review aims to provide necessary elements of theory and application of structure solution and refinement via the Rietveld method for macromolecular PXRD data. Here, practical explanations and highlighted case studies are also presented.

36 MATERIALS SCIENCE↗
DOE OSTI2026

X‑ray Coherent Diffractive Imaging of Large Helium Nanodroplets Doped with Small Molecules

We report the first X-ray coherent diffractive imaging experiment on molecule-doped helium nanodroplets. It complements previous work, where we reported single-shot X-ray coherent diffractive imaging studies of Xe dopant clusters formed in 4He and 3He droplets. These noble gas clusters were used to visualize the impact of rotational excitation of the droplets on the spatial distribution of atomic dopants within the droplets, and to study the differences and connections between quantum and classical droplet rotational motion. Here, we expand our studies to the molecular dopants CF4, CHF3, CH3CN, and SF6, imaged with 1.5 keV photons. We find multiple Bragg spots in the diffraction patterns of molecule-doped droplets with radii of approximately 600 nm, which provide evidence that molecules form elongated clusters with preferential alignment along the angular momentum axis of the 4He droplets, in agreement with our previous results on the aggregation of Xe clusters on quantum vortices. Real-space reconstructions of molecular dopant cluster density profiles are obtained for droplets with smaller radii of approximately 300 nm. The diffuse images suggest the formation of low-density, potentially porous, molecular clusters upon aggregation at T = 0.4 K in 4He droplets. In the normal fluid 3He droplets, molecules aggregate into loose clusters on the droplets' equator, similar to previous observations for Xe atoms. Time-of-flight mass spectra reveal that the doped helium nanodroplet moieties fragment extensively into constituent atomic ions, producing only a small fraction of molecular fragment ions. The findings are discussed in the context of previously proposed schemes to use He droplets as potential tamper materials for ultrafast X-ray imaging experiments.

Feinberg, AlexandraJ↗
DOE OSTI2020

Femtosecond X-ray Diffraction of Laser-shocked Forsterite (Mg 2 SiO 4 ) to 122 GPa

The response of forsterite, Mg 2 SiO 4 , under dynamic compression is of fundamental importance for understanding its phase transformations and high-pressure behavior. Here, we have carried out an in situ X-ray diffraction study of laser-shocked polycrystalline and single-crystal forsterite from 19 to 122 GPa using the Matter in Extreme Conditions end-station of the Linac Coherent Light Source. Under laser-based shock loading, forsterite does not transform to the high-pressure equilibrium assemblage of MgSiO 3 bridgmanite and MgO periclase, as has been suggested previously. Instead, we observe forsterite and forsterite III, a metastable polymorph of Mg 2 SiO 4 , coexisting in a mixed-phase region from 33 to 75 GPa for both polycrystalline and single-crystal samples. Densities inferred from X-ray diffraction are consistent with earlier gas-gun shock data. At higher stress, the response is sample-dependent. Polycrystalline samples undergo amorphization above 79 GPa. For [010]- and [001]-oriented crystals, a mixture of crystalline and amorphous material is observed to 108 GPa, whereas the [100]-oriented forsterite adopts an unknown phase at 122 GPa. The first two sharp diffraction peaks of amorphous Mg 2 SiO 4 show a similar trend with compression as those observed for MgSiO 3 in both recent static- and laser-driven shock experiments. This study provides new insight into the transformation of forsterite under nanosecond-duration shock loading. This work emphasizes the importance of formation of metastable phases along the Hugoniot and adds to evidence that the 300-K single-crystal diamond anvil cell experiments have relevance for understanding structures formed under shock compression. In particular, the metastable phase forsterite III has now been shown to form under dynamic compression from 10s to 100s of nanoseconds as well as under 300-K static compression. Upon compression to higher pressures, Mg 2 SiO 4 transforms to an amorphous phase. These results have broad relevance for understanding the behavior of silicates under dynamic compression.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Observation of a single protein by ultrafast X-ray diffraction

The idea of using ultrashort X-ray pulses to obtain images of single proteins frozen in time has fascinated and inspired many. It was one of the arguments for building X-ray free-electron lasers. According to theory, the extremely intense pulses provide sufficient signal to dispense with using crystals as an amplifier, and the ultrashort pulse duration permits capturing the diffraction data before the sample inevitably explodes. This was first demonstrated on biological samples a decade ago on the giant mimivirus. Since then, a large collaboration has been pushing the limit of the smallest sample that can be imaged. The ability to capture snapshots on the timescale of atomic vibrations, while keeping the sample at room temperature, may allow probing the entire conformational phase space of macromolecules. Here we show the first observation of an X-ray diffraction pattern from a single protein, that of Escherichia coli GroEL which at 14 nm in diameter is the smallest biological sample ever imaged by X-rays, and demonstrate that the concept of diffraction before destruction extends to single proteins. From the pattern, it is possible to determine the approximate orientation of the protein. Our experiment demonstrates the feasibility of ultrafast imaging of single proteins, opening the way to single-molecule time-resolved studies on the femtosecond timescale.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗