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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Diffraction paradox: An unusually broad diffraction background marks high quality graphene

The realization of the unusual properties of two-dimensional (2D) materials requires the formation of large domains of single-layer thickness, extending over the mesoscale. It is found that the formation of uniform graphene on SiC, contrary to textbook diffraction, is signaled by a strong bell-shaped component (BSC) around the (00) and G(10) spots (but not around the substrate spots). The BCS is also seen on graphene grown on metals, because a single uniform graphene layer can be also grown with large lateral size. It is only seen by electron diffraction but not with x-ray or He scattering. Although the origin of such an intriguing result is unclear, its presence in the earlier literature (but never mentioned) points to its robustness and significance. A likely mechanism relates to the the spatial confinement of the graphene electrons, within a single layer. Finally, this leads to large spread in their wave vector which is transferred by electron-electron interactions to the elastically scattered electrons to generate the BSC.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Diffractive Imaging of Coherent Nuclear Motion in Isolated Molecules

Observing the motion of the nuclear wave packets during a molecular reaction, in both space and time, is crucial for understanding and controlling the outcome of photoinduced chemical reactions. We have imaged the motion of a vibrational wave packet in isolated iodine molecules using ultrafast electron diffraction with relativistic electrons. The time-varying interatomic distance was measured with a precision 0.07 Å and temporal resolution of 230 fs full width at half maximum. The method is not only sensitive to the position but also the shape of the nuclear wave packet.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Size–strain separation in diffraction line profile analysis

Separation of size and strain effects on diffraction line profiles has been studied in a round robin involving laboratory instruments and synchrotron radiation beamlines operating with different radiation, optics, detectors and experimental configurations. The studied sample, an extensively ball milled iron alloy powder, provides an ideal test case, as domain size broadening and strain broadening are of comparable size. The high energy available at some synchrotron radiation beamlines provides the best conditions for an accurate analysis of the line profiles, as the size–strain separation clearly benefits from a large number of Bragg peaks in the pattern; high counts, reliable intensity values in low-absorption conditions, smooth background and data collection at different temperatures also support the possibility to include diffuse scattering in the analysis, for the most reliable assessment of the line broadening effect. However, results of the round robin show that good quality information on domain size distribution and microstrain can also be obtained using standard laboratory equipment, even when patterns include relatively few Bragg peaks, provided that the data are of good quality in terms of high counts and low and smooth background.

Scardi, P. (ORCID:0000000310973917)↗
DOE OSTI2022

Residual Stress Modeling and Advanced Diffraction Measurements of 347H Steel Weldments

The 347H stainless steel is a primary high-temperature material for many energy and power generation industries. Stress relief cracking (SRC) has been a particular concern in welding of this material. The residual stress induced by welding and its evolution during post-welding heat treatment (PWHT) and subsequent operating and service conditions is one of the primary factors contributing to SRC. The lifetime of welded structure components is also controlled by the precipitation kinetics that accompanies PWHT, stress relaxation process, and long-term aging and complex synergistic factors. Various theories have been proposed in the past to explain SRC. However, a widely accepted approach to predicting the entire damage evolution and the resulting performance reduction is still lacking. This study is to demonstrate a reliable solution for two critical issues that affect the predictions. First, the residual stress distribution obtained from both simulation and neutron diffraction is compared, which increases the accuracy of mechanical analysis simulation model and therefore builds a solid basis for the lifetime prediction model. Second, the generation, evolution, and annihilation of precipitates are monitored by the synchrotron diffraction experiment. Preliminary results demonstrate the critical importance of precipitation kinetics on the residual stress distribution/redistribution during heat treatments.

Yang, Yi↗
DOE OSTI2018

Rapid feedback of chemical vapor deposition growth mechanisms by operando X-ray diffraction

An operando x-ray diffraction system is presented for elucidating optimal laser assisted chemical vapor deposition growth conditions. The technique is utilized to investigate deposition dynamics of boron-carbon materials using trimethyl borate precursor. Trimethyl borate exhibits vastly reduced toxicological and flammability hazards compared to existing precursors, but has previously not been applied to boron carbide growth. Crystalline boron-rich carbide material is produced in a narrow growth regime on addition of hydrogen during the growth phase at high temperature. Finally, the use of the operando x-ray diffraction system allows for the exploration of highly nonequilibrium conditions and rapid process control, which are not possible using ex situ diagnostics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Exploring 2D X-ray diffraction phase fraction analysis with convolutional neural networks: Insights from kinematic-diffraction simulations

Abstract Deep-learning models are effective for analyzing the complex information in 2D X-ray diffraction (XRD) patterns. Accurately collecting parameters of the material sample is crucial during model training, significantly impacting model performance. In this study, we employ a kinematic-diffraction simulator to generate simulated 2D XRD patterns for Ti–6Al–4V alloy, allowing precise control of sample parameters. These simulated patterns are used to train convolutional neural networks, predicting $$\upbeta$$ β -phase volume fractions. The training data set consists exclusively of 2D XRD patterns with pure $$\upalpha$$ α - or pure $$\upbeta$$ β -phase, while the testing set incorporates patterns with intermediate phase volume fraction. In particular, we investigate how the architectures of the model influence prediction reliability and computational performance. Experimental results reveal that, with appropriate training, the convolutional neural network accurately detects intermediate phase volume fractions even trained with only pure-phase patterns, achieving a mean square error accuracy of $$9.4 \times 10^{-4}$$ 9.4 × 10 - 4 . Graphical abstract

Yue, Weiqi↗
DOE OSTI2021

Isotropic etchback method of linewidth tailoring multilayer dielectric diffraction gratings for improvement of laser damage resistance and diffraction efficiency

A method of fabricating a multilayer dielectric (MLD) diffraction grating by providing a multilayer stack having a grating layer, and anisotropically etching the grating layer to form grating lines having an initial lineheight, an initial linewidth, and an initial grating duty cycle, that are greater than a target lineheight, a target linewidth, and a target grating duty cycle, respectively. An isotropic wet etch solution is then used to etch back the grating lines to the target lineheight, the target linewidth, and the target grating duty cycle so as to minimize electric field intensities and maximize diffraction efficiency for a given set of MLD illumination conditions.

Britten, Jerald A.↗
DOE OSTI2016

High energy X-ray diffraction study of the relationship between the macroscopic mechanical properties and microstructure of irradiated HT-9 steel

Samples harvested from an HT-9 fuel test assembly (ACO-3) irradiated for six years in the Fast Flux Test Facility (FFTF) reaching 2–147 dpa at 382–504°C were deformed in-situ while collecting high-energy X-ray diffraction data to monitor microstructure evolution. With the initiation of plastic deformation, all samples exhibited a clear load transfer from the ferrite matrix to carbide particulate. This behavior was confirmed by modeling of the control material. The evolution of dislocation density in the material as a result of deformation was characterized through full pattern line profile analysis. The dislocation densities increased substantially after deformation, the level of dislocation evolution observed was highly dependent upon the irradiation temperature of the sample. The differences in both the yield and hardening behavior between samples irradiated at higher and lower temperatures suggest the existence of a transition in tensile behavior at an irradiation temperature near 420°C dividing regions of distinct damage effects.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Neutron diffraction and thermoelectric properties of indium filled In x Co 4 Sb 12 ( x =0.05, 0.2) and indium cerium filled Ce 0.05 In 0.1 Co 4 Sb 12 skutterudites: Neutron diffraction and thermoelectric properties of In/Ce skutterudites

The thermoelectric properties on polycrystalline single (In) and double filled (Ce, In) skutterudites are characterized between 300 and 700 K. Powder neutron diffraction measurements of the skutterudite compositions In x Co 4 Sb 12 (x= 0.05, 0.2) and Ce 0.05 In 0.1 Co 4 Sb 12 as a function of temperature (12- 300 K) were carried out, which gives more insight into the structural data of single and double-filled skutterudites. Our results show that due to the annealing treatment, a Sb deficiency is detectable and thus verifies defects at the Sb lattice site of the skutterudite. Furthermore, we show by electron microprobe analysis that a considerable amount of indium is lost during synthesis and post-processing for the single indium filled samples, but not for the double cerium and indium skutterudite sample. The double-filled skutterudite is superior to the single-filled skutterudite composition due to a higher charge carrier density, a comparable lattice thermal resistivity, and a higher density of states effective mass in our experiment. Finally, we obtained a significantly higher Einstein temperature for the double-filled skutterudite composition in comparison to the single-filled species, which reflects the high sensitivity due to filling of the void lattice position within the skutterudite crystal.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Synchrotron high energy X-ray diffraction study of microstructure evolution of severely cold drawn NiTi wire during annealing

Microstructure evolution of a cold-drawn NiTi shape memory alloy wire was investigated by means of in-situ synchrotron high-energy X-ray diffraction during continuous heating. The cold-drawn wire contained amorphous regions and nano-crystalline domains in its microstructure. Pair distribution function analysis revealed that the amorphous regions underwent structural relaxation via atomic rearrangement when heated above 100 °C. The nano-crystalline domains were found to exhibit a strong cold work induced lattice strain anisotropy having a preferential <111> fiber orientation along the wire axial direction. The lattice strain anisotropy systematically decreased upon heating above 200 °C, implying a structural recovery. A broad conical texture was formed in the wire specimen after crystallization similar in detail to the initial <111> texture axial orientation of the nano-crystalline domains produced by the severe cold wire drawing deformation.

crystallization↗
DOE OSTI2021

In-situ synchrotron X-ray micro-diffraction investigation of ultra-low-strain deformation microstructure in laminated Ti-Al composites

An ultra-low-strain deformation microstructure was revealed for the first time non-destructively in the bulk interior of an annealed laminated Ti-Al composite-in the "fully recrystallized" Al layer-by a synchrotron-based micro-diffraction technique, namely differential aperture X-ray microscopy (DAXM), through real space mapping with a very high angular resolution (0.01 degrees). This ultra-low-strain deformation microstructure was found to result from the thermal stress, induced during cooling after annealing, due to the different coefficients of thermal expansion for the Ti and Al layers. The annealed sample was further tensile deformed to a strain of 1.66% and followed by in situ DAXM and analyzed by various misorientation mapping methods. The results pointed to the important effects of the initial microstructure and the interface constraint, as well as the grain size and crystal orientation, on the plastic deformation. A gradient in dislocation density from the layer interface to the center was found in the Al layer of the annealed sample, and this gradient increased slightly during tensile deformation. The variation of the dislocation density was further discussed based on the activation and interaction of dislocations in grains of different sizes and orientations during plastic deformation. The findings of this study provided valuable insights in understanding the constraint effect of the laminated metal composite and the design of novel composite materials. (c) 2020 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Crystallographic orientation↗
DOE OSTI2021

Diffractive Imaging of Conical Intersections Amplified by Resonant Infrared Fields

The fate of virtually all photochemical reactions is determined by conical intersections. These are energetically degenerate regions of molecular potential energy surfaces that strongly couple electronic states, thereby enabling fast relaxation channels. Their direct spectroscopic detection relies on weak features that are often buried beneath stronger, less interesting contributions. For azobenzene photoisomerization, a textbook photochemical reaction, we demonstrate how a resonant infrared field can be employed during the conical intersection passage to significantly enhance its coherence signatures in time-resolved Xray diffraction while leaving the product yield intact. Furthermore, this transition-state amplification holds promise to bring signals of conical intersections above the detection threshold.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗