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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Defect identification in simulated Bragg coherent diffraction imaging by automated AI

X-ray Bragg coherent diffraction imaging is a powerful technique for operando and in situ materials characterization and provides a unique means of quantifying the influence of one-dimensional (1D) and two-dimensional (2D) material defects on material response. However, obtaining full images from raw x-ray diffraction data is nontrivial and computationally intensive, precluding real-time experimental feedback. Here, we present a machine learning approach to identify the presence of crystalline line defects (edge and screw) in samples from the raw, 2D, coherent diffraction data without the need for image reconstruction through iterative phase retrieval. Further, we compare different approaches to designing neural networks for this application and demonstrate the potential of automated ML (autoML) approaches.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Crystallographic variant mapping using precession electron diffraction data

In this work, we developed three methods to map crystallographic variants of samples at the nanoscale by analyzing precession electron diffraction data using a high-temperature shape memory alloy and a VO2 thin film on sapphire as the model systems. The three methods are (I) a user-selecting-reference pattern approach, (II) an algorithm-selecting-reference-pattern approach, and (III) a k-means approach. In the first two approaches, Euclidean distance, Cosine, and Structural Similarity (SSIM) algorithms were assessed for the diffraction pattern similarity quantification. We demonstrated that the Euclidean distance and SSIM methods outperform the Cosine algorithm. We further revealed that the random noise in the diffraction data can dramatically affect similarity quantification. Denoising processes could improve the crystallographic mapping quality. With the three methods mentioned above, we were able to map the crystallographic variants in different materials systems, thus enabling fast variant number quantification and clear variant distribution visualization. The advantages and disadvantages of each approach are also discussed. We expect these methods to benefit researchers who work on martensitic materials, in which the variant information is critical to understand their properties and functionalities.

Crystallographic variant mapping↗
DOE OSTI2022

The crystal structure of Fe2S at 90 GPa based on single-crystal X-ray diffraction techniques

The Fe-S system was explored in a laser-heated diamond-anvil cell at 89(2) GPa and 2380(120) K to better understand the phase stability of Fe 2 S. Upon temperature quenching, crystallites of Fe 2 S were identified, and their structure was investigated using single-crystal X-ray diffraction techniques. At these conditions, Fe 2 S adopts the C23 structure (anti-PbCl 2 , Co 2 P) with space group Pnma (Z = 4). This structure consists of columns of corner-sharing, FeS 4 tetrahedra, and columns of edge-sharing FeS 5 square pyramids linked along edges in the b direction. Sulfur is in ninefold coordination with Fe. This work marks the first high-pressure structural solution and refinement of Fe 2 S synthesized in a multigrain Fe+FeS sample at 90 GPa and 2400 K and establishes the stability of C23 Fe 2 S at these conditions. A previous powder diffraction study reports an orthorhombic Fe 2 S phase with a C37, Co 2 Si-like unit cell above 190 GPa. A C23–C37 structural transition is inferred to explain the previously observed unit-cell parameters at higher pressures and temperatures. These results highlight the utility of applying single-crystal X-ray diffraction techniques to high P-T multigrain samples to explore the structural properties of iron-rich phases in Earth and planetary cores.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A Portable Miniature Cryogenic Environment for In Situ Neutron Diffraction

Neutron diffraction instruments offer a platform for materials science and engineering studies at extended temperature ranges far from ambient. As one of the widely used neutron sample environment types, cryogenic furnaces are usually bulky and complex, and they may need hours of beamtime overhead for installation, configuration, cooling, and sample change, etc. To reduce the overhead time and expedite experiments at the state-of-the-art high-flux neutron source, we developed a low-cost, miniature, and easy-to-use cryogenic environment (77–473 K) for in situ neutron diffraction. A travel-size mug serves for the environment where the samples sit inside. Immediate cooling and an isothermal dwell at 77 K are realized on the sample by direct contact with liquid N 2 in the mug. The designed Al inserts serve as the holder of samples and heating elements, alleviate the thermal gradient, and clear neutron pathways. Both a single-sample continuous measurement and multi-sample high-throughput measurements are demonstrated in this environment. High-quality and refinable in situ neutron diffraction patterns are acquired on model materials. The results quantify the orthorhombic-to-cubic phase transformation process in LiMn 2 O 4 and differentiate the anisotropic lattice thermal expansions and bond length evolutions between rhombohedral perovskite oxides with composition variation.

47 OTHER INSTRUMENTATION↗
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 OSTI2019

Measurement of Residual Strain in the Cylinder Bridge of High-Pressure Die Cast A383 Engine Blocks Using Neutron Diffraction

This article describes the use of neutron diffraction to measure residual strains in high-pressure die cast aluminum alloy engine blocks. High-pressure die casting is widely used to manufacture aluminum alloy components for automobile applications such as engine blocks. Thermal gradients during this process can generate residual strain and stresses and may cause premature failure during service. Neutron diffraction can be used to measure the residual stress distributions deep inside large castings, as neutrons have much larger penetrating power than X-rays. In this work, neutron diffraction was used to measure the residual strain (in the axial and hoop directions) in the cylinder bridge region of high-pressure die cast A383 engine blocks in as-cast and heat-treated conditions. The results suggest that the residual strain in the cylinder bridge is tensile in both the axial and hoop components for both as-cast and heat-treated engines. The residual strain in hoop direction is higher than the strain in axial direction. Residual strain in axial and hoop directions is relaxed after heat treatment.

Liu, Tao↗
DOE OSTI2019

BFKL Pomeron loop contribution in diffractive photoproduction and inclusive hadroproduction of J/ψ and Υ

We analyze contributions to the heavy vector meson production with large transverse momentum in proton-proton and diffractive photon-proton scattering driven by an exchange of two Balitsky-Fadin-Kuraev-Lipatov Pomerons in the squared amplitudes. The Pomerons couple to a single parton and form a Pomeron loop closed by the vector meson impact factors. For the photon-proton case the diffractive cut of the Pomeron loop contributes, and for the inclusive hadroproduction one finds the loop with two cut Pomerons. We compute both of these Pomeron loop contributions and study in detail their properties. The results are then used to calculate the cross sections for diffractive J/ψ photoproduction with large transverse momentum at HERA and the correlated two Pomeron contribution for inclusive J/ψ and γ production cross sections at the LHC. Within a unified approach a good description of the photoproduction data is found, but correlated two Pomeron mechanism gives only a small contribution to hadroproduction of the vector mesons at the LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
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↗