Assessment of GPS signal multipath interference
We discuss the MUSTARD multipath simulator and its developments and its transmissions.
multipath reflection diffraction↗
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Results for “diffraction simulation”
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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Corrosion of Zinc Cold Spray Coatings in a Wet Sweet and Sour Gas Environment
Internal corrosion is a problem for steel pipelines transporting natural gas or CO 2 containing water and partial pressures of H 2 S higher than 0.3 kPa (0.05 psi). This work aims to mitigate internal corrosion in steel pipelines transporting natural gas containing H 2 S using cold spray coatings. Two types of the cold spray binary metallic coatings (zinc chromium [ZnCr]. zinc niobium [ZnNb]) were studied using electrochemical techniques: potentiodynamic polarization, linear polarization resistance, and electrochemical impedance spectroscopy. The corrosion resistance of cold spray coatings (ZnCr, ZnNb) was evaluated in an environment containing 4 bar CO 2 pressure, simulating the partial pressures found in gas transmission lines over a solution of 3.5 wt% NaCl heated to 40°C. A concentration of 0.003 M Na 2 S 2 O 3 ·5H 2 O, corresponding to H 2 S partial pressures around 0.079 bar (1.146 psi), was used to simulate sour conditions. Postcorrosion surface characterization was performed using a scanning electron microscope (SEM) equipped with an energy-dispersive x-ray spectroscope (EDS) and x-ray diffraction analysis. The data showed that the presence of 0.003 M Na 2 S 2 O 3 ·5H 2 O shifted the corrosion potential to more anodic values and decreased the corrosion current density. Both coatings showed similar behavior after 1 h of exposure in the CO 2 /H 2 S environment, indicating that similar electrochemical reactions were occurring on ZnNb and ZnCr. SEM images and EDS surface analyses for specimens showed a significant change in the surface chemical composition of carbon steel coated with ZnNb and ZnCr after 24 h of immersion. In the presence of thiosulfate (under sour conditions), the formation of corrosion product layers (ZnCO 3 and ZnS) on top of ZnNb and ZnCr coatings increased their corrosion resistance, which helped to reduce their corrosion by a factor of 2. Under a sweet environment, the corrosion rates for steel coated with cold spray coatings after 14 d of exposure are lower than that for galvanized steel by a factor of 5 due to the ZnCO 3 layer formed on top of the coatings. The ZnCO 3 layer formed on the steel surface acts as a physical barrier against corrosion by blocking the diffusion of corrosive species to the surface. No localized attack was observed. ZnCr Cold spray coating with defect showed promising corrosion protection against CO 2 corrosion (sweet corrosion) after 14 d of exposure to a CO 2 environment. Here, the scratch on the coating simulated damage created in service, and it was deep enough to expose the substrate material (steel). The formation of zinc oxide (ZnO) and zinc carbonate (ZnCO 3 ) on the scratch confirmed the cathodic protection of the steel by ZnCr and ZnNb coatings.
36 MATERIALS SCIENCE↗
Diffractive Image Reconstruction Utilizing Molecular Dynamics Enabling Near Atomic Resolution
We present a new algorithm for coherent x-ray imaging that combines error minimization and molecular dynamics. We show reconstructed atomic positions from Bragg peaks off simulated 2D nanocrystals and how these converge with atomic resolution.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Simulation and analysis of antennas radiating in a complex environment
A numerical procedure for computing the high-frequency radiation patterns of antennas mounted on curved surfaces is described. The procedure utilizes the uniform geometrical theory of diffraction to examine the antenna system's performance, which is dependent on antenna radiation patterns. Composite ellipsoid models of fuselage shapes are developed and the formation of geodesic paths on the models is studied; the shape of the fuselage affects the radiation patterns. The actual field radiated by the source and scattered by the structure is calculated using the ray field technique. The numerical solution is applied to the analysis of the antenna radiation patterns of a military aircraft, private aircraft, and the Space Shuttle orbiter. Good correlation between the calculated and measured radiation patterns is noted verifying the usefulness and accuracy of the numerical procedure.
Kim, J. J.↗
Phase Transitions of Eutectic High Entropy Alloy AlCoCrFeNi 2.1 Under Shock Compression
High entropy alloys (HEAs) are a new class of metals that exhibit unique mechanical performance. Among HEAs, additively manufactured eutectic high entropy alloys (AM EHEAs) have recently emerged as candidate materials for use in extreme conditions due to their simultaneous high strength and ductility. However, the deformation and structural evolution of AM EHEAs under conditions of high pressure have not been well characterized, limiting their use in extreme applications. Dynamic compression experiments and molecular dynamics simulations are presented to study the structural evolution of AM EHEA AlCoCrFeNi 2.1 when compressed to pressures up to 400 GPa. In situ X-ray diffraction measurements capture the appearance of face-centered cubic and body-centered cubic phases at different pressure conditions, with pure- and mixed-phase regions. Furthermore, understanding the phase stability and structural evolution of the AM EHEA offers new insights to guide the development of high-performance complex materials for extreme conditions.
36 MATERIALS SCIENCE↗
The Crystal Structure of 5-Aminouracil and the Ambiguity of Alternative Polymorphs
Explore the source record for details and available documents.
Watts, T.A.↗
Understanding the influence of boron in additively manufactured GammaPrint®-700 CoNi-based superalloy
Boron is commonly added to superalloys in small amounts to enhance creep resistance, but can lead to cracking at high concentrations, especially during the additive manufacturing process. Two variants of CoNi-based GammaPrint®-700 superalloy with different B contents (0.08 at% vs 0.16 at%) were printed via laser powder bed fusion (LPBF) with the same printing parameters, with only the high B alloy exhibiting solidification cracking. Atom probe tomography (APT) revealed stronger segregation behaviors in the high B alloy compared to the low B alloy at both the inter-dendritic regions and grain boundaries (GBs). The segregation behavior at inter-dendritic regions was well captured with Scheil simulation and can correlate with the existing cracking susceptibility index (CSI) on cracking tendencies, although high angle GBs are where cracking occurs according to electron backscatter diffraction (EBSD) measurements. Additionally, the extent of GB segregation was compared between the high B and low B alloy. Higher B additions led to significantly more GB B segregation in the high B alloy compared to the low B alloy. Further, for the high B alloy, the cracked region of one GB exhibited higher levels of B compared to the uncracked region of the same GB. However, much higher B contents were also found in two other uncracked GBs in the high B alloy, which demonstrates that higher GB B concentrations are not fully responsible for the cracking. A much larger variance in GB B segregation content was found in the high B alloy compared to the low B alloy. These phenomena were explained with a solidification model with the GB segregation content expressed explicitly by a modified Langmuir-McLean equation. This model linked the GB segregation content with solidification undercooling, which can be used as quantitative cracking criteria for future builds.
36 MATERIALS SCIENCE↗
X-ray absorption spectroscopy of trivalent Eu, Gd, Tb, and Dy chlorides and oxychlorides
Growing interest in next generation molten salt nuclear reactors necessitates a fundamental understanding of the chemical and physico-chemical properties of fission products, including elements of the lanthanide series. In this study, we probed coordination environment of Eu, Gd, Tb, and Dy in their chloride salts with both laboratory and synchrotron scale X-ray absorption spectroscopy (XAS). Here the aerobic melting was carried out with LnCl 3 ·nH 2 O, where Ln is Eu, Gd, Tb, and Dy, and yielded predominant formation of oxychlorides (LnOCl), that was confirmed by extended X-ray absorption fine structure (EXAFS) analysis and X-ray diffraction (XRD). Density functional theory (DFT) and time-dependent density functional theory (TDDFT) computations were performed to obtain ground state structures, lattice parameters, and to simulate L 3 -edge XANES (X-ray absorption near edge structure) spectra of the LnCl 3 ·nH 2 O and LnOCl. A blue shift, initially predicted by our calculations, was also observed for the experimental Ln L 3 -edge XANES spectra of the hydrated trichlorides vs oxychlorides, highlighting the power of combining the predictive ability of theory with experiment to elucidate the properties of the compounds of interest. The blue shift is indicative of structural stabilization of LnCl 3 ·nH 2 O due to higher symmetry compared with LnOCl. To the best of knowledge, this is a first study providing the framework for fundamental insights into the structure of Ln trichlorides and oxychlorides in support of future characterization of lanthanides in the molten salt environment.
36 MATERIALS SCIENCE↗
Sample environment effects on synchrotron-measured temperature profiles in an approximant of optical floating zone crystal growth
Even though the growth of crystals using optical floating zone furnaces has had an immense scientific impact, the implementation of this method remains more of an art than a science due to the difficulty of obtaining quantitative information about the sample thermal profile during crystal growth. Building on recent work demonstrating that in situ synchrotron studies can be used to map sample rod temperatures during heating, investigations were carried out to better understand how the sample environment affects the sample temperature profile. Through a combination of experimental studies and modeling efforts, it is shown that the environment in the furnace can strongly influence the sample temperature at the lamp focus, the steepness of the vertical temperature gradient, and the timescale required for sample heating and cooling - effects which can combine to produce a strong history-dependence to sample temperature profiles. It is demonstrated that the furnace effects can be effectively captured in thermal models, allowing both the steady-state and time-dependent behavior of the sample to be accurately reproduced with predictive models, and providing a launching point for improved furnace designs that can more readily deliver desired thermal profiles.
36 MATERIALS SCIENCE↗
Effects of deterministic surface distortions on reflector antenna performance
Systematic distortions of reflector antenna surfaces can cause antenna radiation patterns to be undesirably different from those of perfectly smooth reflector surfaces. In this paper, a simulation model for systematic distortions is described which permits an efficient computation of the effects of distortions in the reflector pattern. The model uses a vector diffraction physical optics analysis for the determination of both the co-polar and cross-polar fields. An interpolation scheme is also presented for the description of reflector surfaces which are prescribed by discrete points. Representative numerical results are presented for reflectors with sinusoidally and thermally distorted surfaces. Finally, comparisons are made between the measured and calculated patterns of a slowly-varying distorted offset parabolic reflector.
Rahmat-Samii, Y.↗
Estimation of crystallinity in a model thermoplastic composite
Crystallinities as low as 16 percent have been estimated by determination of the interplanar spacing on PET/carbonaceous filament composites with resin content of aobut 25 percent w/w using wide-angle X-ray scattering (WAXS) in the angular range 2 theta = 16-18 deg. The diffraction pattern of the carbonaceous reinforcements masks the major reflections of the resin, and the resin content and the crystallinity are kept low to make the simulation reasonable.
Wakelyn, N. T.↗
Imaging infrared: Scene simulation, modeling, and real image tracking; Proceedings of the Meeting, Orlando, FL, Mar. 30, 31, 1989
Various papers on scene simulation, modeling, and real image tracking using IR imaging are presented. Individual topics addressed include: tactical IR scene generator, dynamic FLIR simulation in flight training research, high-speed dynamic scene simulation in UV to IR spectra, development of an IR sensor calibration facility, IR celestial background scene description, transmission measurement of optical components at cryogenic temperatures, diffraction model for a point-source generator, silhouette-based tracking for tactical IR systems, use of knowledge in electrooptical trackers, detection and classification of target formations in IR image sequences, SMPRAD: simplified three-dimensional cloud radiance model, IR target generator, recent advances in testing of thermal imagers, generic IR system models with dynamic image generation, modeling realistic target acquisition using IR sensors in multiple-observer scenarios, and novel concept of scene generation and comprehensive dynamic sensor test.
Triplett, Milton J.↗
Conditional diffusion machine-learning framework for mapping valence electron distribution from convergent beam electron diffraction
Quantitative convergent beam electron diffraction (CBED) enables determination of aspherical valence electron distributions through refinement of low-order structure factors, which are highly sensitive to chemical bonding and charge density variations. However, conventional quantitative CBED (QCBED) requires solving a highly nonlinear inverse problem with many coupled parameters, and computationally intensive dynamical diffraction calculations, making it time-consuming and difficult to apply to complex systems. More broadly, reconstructing charge density and orbital electron distribution from diffraction data has long been a central challenge in both x-ray and electron crystallography. Here, in this study, we introduce an artificial-intelligence (AI)-based framework that replaces traditional refinement with a data-driven inverse solver. Using a large synthetic CBED dataset generated by Bloch-wave simulations, we train a conditional diffusion model to directly infer crystal structural parameters and multipole density formalism parameters, and hence valence electron distributions, from CBED patterns alone. By learning from forward simulations across realistic parameter space, the model effectively solves the inverse problem. Compared with direct regression approaches, the diffusion-based framework provides posterior parameter distributions for rigorous uncertainty quantification while preserving quantitative fidelity and reducing analysis time by orders of magnitude. By eliminating the need for external single-crystal x-ray diffraction data and complex nonlinear refinement, this approach enables practical, high-throughput, and in situ quantitative CBED, enabling real-time mapping of valence electron distributions and their correlation with functional responses in quantum and energy materials.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Canister Centerline Cooling Experiments for DPF5-336 Reference Material Made with ERV3b Salt Simulant
This report provides experimental details and results on the elemental distributions (compositions), crystalline/amorphous phase distribution, and microstructures for DPF5-336 reference materials made with ERV3b salt that were subjected to the canister centerline cooling (CCC) heat treatment process. To fabricate these materials, ammonium dihydrogen phosphate was mixed with ERV3b salt simulant and a dechlorination procedure was run in the generation-2 dechlorinator at the Pacific Northwest National Laboratory up to 600°C in an alumina crucible. After the dechlorination process, the product was removed from the crucible, lightly crushed, loaded into a new alumina crucible, Fe 2 O 3 was added, and this was vitrified at 1100°C for 1 hour and quenched. The quenched material was mostly amorphous but showed some small diffraction peaks attributed to Li 3 Fe 2 (PO 4 ) 3 . This quenched material was ground to a fine particle size in a milling chamber, and this was subjected to the CCC cooling profile in duplicate within alumina and fused quartz crucibles. The CCC experiment is designed to simulate the slowest cooling profile (the vertical centerline) of a 0.61-m diameter canister where the slower cooling profile often results in the production of a variety of different crystalline phases upon formation of which result in a residual glass of unknown composition and properties. The information gleaned from these types of experiments will lead to improved composition-property predictions for materials with similar compositions. The results of the alumina and fused quartz experiments show different microstructures but similar diffraction patterns providing evidence of similar crystalline phases being present in each sample. Both samples had monazite [i.e., (Ce,Nd)PO 4 ] and mixtures of phases containing P, Fe, and alkali metal elements. This report completes the milestone M4FT-23PN030104042 with details provided in Appendix B.
36 MATERIALS SCIENCE↗
Modeling Tree Foliage for Microwave Radar Transparency Study
The motivation for this report is to discuss and present some realistic tree models employed in computational electromagnetics (EM) simulations to study foliage penetration (FOPEN) at Ku-band. The detail obtained in these trees is unprecedented in FOPEN modeling since many studies in this area focus on lower frequencies where precise tree parameters are not required due to the associated large wavelengths relative to the tree dimensions. The focus of this study is in the Ku-band range where the wavelength is notably smaller and the details of the trees have more of an influence on EM waves (i.e. scattering, attenuating, reflecting, diffracting etc.). Therefore, explicit tree parameters are modeled. Also, moderate foliage is of most interest because with less dense foliage t here is a higher percentage of Ku-band transmission. The EM wave and foliage interaction s are simulated with the computational electromagnetics (CEM) Altair FEKO software. The realistic tree model s implemented for simulations are created in the computer-aided design (CAD) software Arbaro and the module CADFEKO that is offered in FEKO. Details of these tree models are provided, and EM simulation results will be discussed in a follow-on report
59 BASIC BIOLOGICAL SCIENCES↗
Capturing Ring Opening in Photoexcited Enolic Acetylacetone upon Hydrogen Bond Dissociation by Ultrafast Electron Diffraction
Photoinduced biological and chemical reactions are often based on key structural transformations of a molecule driven across multiple electronic states. Acetylacetone (AcAc) is a prototypical system for complex chemical pathways involving several conical intersections (CI) and singlet–triplet intersystem crossings (ISC) characterized by distinct geometries. In the gas phase, AcAc is predominantly in a planar ring-like enolic form stabilized by a strong intramolecular O–H···O hydrogen bond. Following excitation into the S 2 (ππ*) state at 266 nm, acetylacetone undergoes rapid internal conversion followed by intersystem crossing. Such relaxation pathways are associated with structural changes including ring opening, deplanarization, and bond elongation. In this work, ultrafast electron diffraction (UED) at the SLAC MeV-UED setup is employed as a direct structural probe with a time resolution of 160 fs. Together with trajectory surface hopping simulations, analysis of the UED data provides a new perspective on the early time nuclear dynamics in acetylacetone. Specifically, AcAc is observed to undergo ring opening, deplanarization, and bond elongation all within the first 700 fs after photoexcitation. The monitored dynamics is associated mainly with the nuclear motion on the S 1 potential energy surface, formed after very rapid transfer from S 2 to S 1 , allowing AcAc to reach the conical intersection to intersystem crossing. Such time scales of nuclear motion are contrasted with the time scales of electronic transitions in AcAc that were previously characterized with spectroscopic methods, specifically internal conversion (<100 fs) and intersystem crossing (∼1.5 ps).
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Testing and Modeling of Functionally Graded Aluminum-Doped Zinc Oxide Using Spark Plasma Sintering and Discrete Powder Layers of Varying Composition
Functionally graded material (FGM) ZnO is made via spark plasma sintering/field-assisted sintering technique (SPS/FAST) by varying the Al dopant content along the z-axis or pressing direction. A wide range of Al content (0–5 wt%) is used by adding Al powder to nanosized ZnO powder. Thermoelectric (TE) measurements are done on the FGM and individual layers made separately. X-ray diffraction (XRD) shows two phases, ZnO and spinel phase (ZnAl 2 O 4 ). High-resolution Raman spectroscopy reveals doped ZnO and spinel phase (ZnAl 2 O 4 ) spatially and shows segregation in the layer with highest Al content. Electron backscatter diffraction (EBSD) reveals noticeable grain growth with decreasing Al content, and there is a common, random preferred orientation in all layers. The tested properties are used to simulate efficiency curves for a discretely graded, five-layer FGM as well as a homogenous material, where both graded structures provide an opportunity to widen the current density ranges and therefore the temperature range of useful energy conversion.
36 MATERIALS SCIENCE↗
In-Situ SEM High Strain Rate Testing of Large Diameter Micropillars Followed by TEM and EBSD Postmortem Analysis
Background Dislocation dynamic simulations are intended as a tool to understand and predict the mechanical behavior of metallic materials, but its prediction has never been directly verified by experiments due to differences in specimen strain rate and size. Objective In this work, a comprehensive experimental framework is proposed to attempt direct comparison between experiments and discrete dislocation dynamics (DDD) modelling. Methods By integrating high-throughput sample fabrication and a customized testing apparatus, the sample size and strain rate typically employed in DDD simulations are explored experimentally. Constitutive properties such as stress-strain response are measured, and microstructural information is obtained from transmission electron microscopy (TEM) imaging, electron backscatter diffraction (EBSD), and TEM-based orientation mapping. Results Magnesium and copper were selected, as case studies, to demonstrate the newly developed experimental procedure. Measured stress-strain responses for Mg are consistent with those obtained with a miniaturized Hopkison bar experiments. Furthermore, by exploiting the validated workflow, the effect of strain rate on micropillar heterogeneous deformation and associated dislocation plasticity were revealed. Conclusion The work establishes a methodology for the systematic study of not only metals but also other materials and structures at the microscale and high strain rates.
42 ENGINEERING↗