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At least 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
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 OSTI2017

Crystal Structure of 17α-Dihydroequilin, C18H22O2, from Synchrotron Powder Diffraction Data and Density Functional Theory

The crystal structure of 17α-dihydroequilin has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. 17α-dihydroequilin crystallizes in space group P212121 (#19) with a = 6.76849(1) Å, b = 8.96849(1) Å, c = 23.39031(5) Å, V = 1419.915(3) Å3, and Z = 4. Both hydroxyl groups form hydrogen bonds to each other, resulting in zig-zag chains along the b-axis. The powder diffraction pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ as the entry 00-066-1608.

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

X-Ray Diffraction of Slag-Based Sodium Salt Waste Forms - 15513

Cementitious materials are used to solidify and stabilize aqueous based radioactive waste containing sodium salts. The types and proportions of cementitious ingredients used to treat aqueous radioactive waste streams containing sodium salts depend on the performance objectives for the waste forms and the compositions of the waste streams. This paper documents sample preparation and x-ray diffraction results for a series of materials made with water or highly alkaline sodium salt simulated waste water and cementitious binders. The objective of this study was to: 1) generate a base line for the evolution of the waste form as a function of time and conditions, 2) design new binders based on mineralogy of the binder, 3) understand and predict anion and cation leaching behavior of contaminants of concern, and 4) predict performance of the waste forms for which phase solubility and thermodynamic data are available. Characterization of the mineralogy is also important for understanding the buffering effects that the waste form has on infiltrating water / leachates. In summary, mixtures of Type II portland cement, Grade 100 ground granulated blast furnace slag (GGBFS) and carbon burn-out (CBO) Class F Fly ash which were hydrated with water contained hydrated phase assemblages typical of those reported in the literature. The calcium silicate hydrate phase assemblage in samples hydrated with the alkaline 4.4 M sodium salt simulated waste solution was found to be a function of the (CaO + MgO) / (SiO{sub 2} + Al{sub 2}O{sub 3}) ratio of the samples characterized. No significant differences were detected in samples cured 2 months and 14 months in sealed containers at ambient indoor temperatures. Slag and a blend of slag and cement hydrated with caustic 4.4 M Na salt solution resulted in the most crystalline matrix. In addition to poorly ordered C-S-H, these samples contained fairly well ordered C-S-H I (a precursor of 14A tobermorite) and 11 A Al-substituted tobermorite. These crystalline C-S-H phases did not form or were present in only trace amounts in slag blends containing about 45 to 62 mass percent fly ash. These slag-Class F fly ash blends had a higher silica plus alumina content relative to lime and magnesia than the blends that produced C-S-H I and Al-substituted tobermorite. The calcium silicate binder in the 10:45:45 mixture of cement: slag: fly ash was made up of poorly ordered C-S-H. The sample cured for 14 months may contain a small amount of the more crystalline calcium silicate hydrate phases. Layered double hydroxides in the hydrotalcite (magnesium-aluminum carbonate hydroxide) and hydrocalumite / AFm phases (calcium aluminum hydroxide) were present in mixtures containing slag. The specific phase(s) were not identified because these phases form solid solutions and have a considerable amount of overlap in their x-ray patterns. Sodium nitrate was the only sodium salt phase identified in x-ray diffraction patterns of the samples hydrated with salt solution. Drying during x-ray diffraction sample preparation may have resulted in precipitation of the sodium nitrate or it may have been present in the samples prior to x-ray sample preparation. Sodium sulfate, aluminate, and carbonate may have been incorporated in the structures of the layered double hydroxide (AFm) type phases. These mixed metal layered double hydroxides make up an important fraction of the matrix in the slag containing blends hydrated with caustic salt solution. They are among the few oxide-based phases that exhibit substantial, permanent anion exchange capacity [Kirkpatrick, et al. 1999, Plamer, et al., 2009, and Zhang and Reardon, 2003]. They also contribute to the structural properties of cementitious matrices [Taylor, 1997]. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
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 OSTI2016

Anisotropic deformation of extruded magnesium alloy AZ31 under uniaxial compression: A study with simultaneous in situ synchrotron x-ray imaging and diffraction

In situ synchrotron x-ray imaging and diffraction are used to investigate anisotropic deformation of an extruded magnesium alloy AZ31 under uniaxial compression along two different directions, with the loading axis (LA) either parallel or perpendicular to the extrusion direction (ED), referred to as LA∥ED and LAED, respectively. Multiscale measurements including stress–strain curves (macroscale), x-ray digital image correlation (mesoscale), and diffraction (microscale) are obtained simultaneously. Electron backscatter diffraction is performed on samples collected at various strains to characterize deformation twins. The rapid increase in strain hardening rate for the LA∥ED loading is attributed to marked {101¯2} extension twinning and subsequent homogenization of deformation, while dislocation motion leads to inhomogeneous deformation and a decrease in strain hardening rate.

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 OSTI2019

Microbeam synchrotron radiation diffraction and fluorescence of oxide layers formed on zirconium alloys at different corrosion temperatures

Autoclave corrosion tests of Zircaloy-4 were performed at temperatures ranging from 274°C to 427 °C to determine how the characteristics of the oxide layer changed with corrosion temperature. Corroded samples were prepared in cross-section and examined at the Advanced Photon Source using x-ray diffraction and fluorescence with sub-micron spatial resolution. These measurements provide high fidelity data for characterization of the oxide layer grown on zirconium alloys over a range of temperatures to better understand the fundamental mechanisms of corrosion. It was found that the size of the monoclinic oxide grains increases with distance from the metal-oxide interface, while the average grain size of the tetragonal oxide phase decreases. This is consistent with the continuous nucleation of a mixture of equiaxed tetragonal and monoclinic grains at the metal-oxide interface, of which only the monoclinic oxide grains that are properly aligned to minimize stresses grow into long columnar oxide grains. The tetragonal phase oxide grains transform to monoclinic oxide once a critical size is reached. While the monoclinic oxide grain size increases with corrosion temperature, the tetragonal phase grain size remains below a maximum value. Evolution of the tetragonal fraction, calculated with the Garvie-Nicholson formula, was observed, with local maxima seen just before transition and local minima seen at oxide locations corresponding to the oxide kinetic transition. No difference was observed in the tetragonal phase fraction in the oxide layers formed at different corrosion temperatures. Detailed fluorescence and diffraction mapping of one sample showed the evolution of the diffraction intensity over a short range in the oxide. In conclusion, this work provides a systematic study revealing fundamental characteristics of the microstructure of Zircaloy-4 oxide layers to further understanding of corrosion resistance of these materials.

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 OSTI2018

Anatomy of a diffracting detonation in a circular arc of explosive

Using high-resolution numerical simulation, study diffraction of a detonation as it traverses a 270° finite-thickness condensed-phase explosive arc. This geometry admits a steady solution in a frame rotating with angular speed ω 0 , which thereby facilitates a detailed analysis of how the loss of energy from the detonation reaction zone due to the diffraction process slows the propagation of the detonation. There exists a region of subsonic flow, between the detonation shock and the curve of sonic flow (labelled the DDZ), which is responsible for setting ω 0 . Although the DDZ spans the entire thickness for thin arcs, it is localized to a region near the inside surface as the arc is thickened. Furthermore the explosive energy release near this inside surface plays a disproportionate role in the diffraction process.

42 ENGINEERING↗