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Results for “Diffraction systems”

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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Thermodynamics of Uranium Tri-Iodide from Density-Functional Theory

Density-functional theory (DFT) is employed to investigate the thermodynamic and ground-state properties of bulk uranium tri-iodide, UI3. The theory is fully relativistic and electron correlations, beyond the DFT and generalized gradient approximation, are addressed with orbital polarization. The electronic structure indicates anti-ferromagnetism, in agreement with neutron diffraction, with band gaps and a non-metallic system. Furthermore, the formation energy, atomic volume, crystal structure, and heat capacity are calculated in reasonable agreement with experiments, whereas for the elastic constants experimental data are unavailable for comparison. The thermodynamical properties are modeled within a quasi-harmonic approximation and the heat capacity and Gibbs free energy as functions of temperature agree with available calculation of phase diagram (CALPHAD) thermodynamic assessment of the experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

High framerate and high dynamic range electron microscopy

Methods and systems for acquiring transmission electron microscope video data on a rolling-shutter detector at an enhanced frame rate and without temporal distortions are described. Also described are methods to enhance the dynamic range of image and diffraction data acquired using a transmission electron microscope. The disclosed methods and systems may also be applicable to photon detection and imaging systems.

Bloom, Ruth↗
DOE OSTI2021

Molecular structure retrieval directly from laboratory-frame photoelectron spectra in laser-induced electron diffraction

Ubiquitous to most molecular scattering methods is the challenge to retrieve bond distance and angle from the scattering signals since this requires convergence of pattern matching algorithms or fitting methods. This problem is typically exacerbated when imaging larger molecules or for dynamic systems with little a priori knowledge. Here, we employ laser-induced electron diffraction (LIED) which is a powerful means to determine the precise atomic configuration of an isolated gas-phase molecule with picometre spatial and attosecond temporal precision. We introduce a simple molecular retrieval method, which is based only on the identification of critical points in the oscillating molecular interference scattering signal that is extracted directly from the laboratory-frame photoelectron spectrum. The method is compared with a Fourier-based retrieval method, and we show that both methods correctly retrieve the asymmetrically stretched and bent field-dressed configuration of the asymmetric top molecule carbonyl sulfide (OCS), which is confirmed by our quantum-classical calculations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Cu site differentiation in tetracopper(I) sulfide clusters enables biomimetic N 2 O reduction

Copper clusters feature prominently in both metalloenzymes and synthetic nanoclusters that mediate catalytic redox transformations of gaseous small molecules. Such reactions are critical to biological energy conversion and are expected to be crucial parts of renewable energy economies. However, the precise roles of individual metal atoms within clusters are difficult to elucidate, particularly for cluster systems that are dynamic under operating conditions. Here, we present a metal site-specific analysis of synthetic Cu 4 (μ 4 -S) clusters that mimic the Cu Z active site of the nitrous oxide reductase enzyme. Leveraging the ability to obtain structural snapshots of both inactive and active forms of the synthetic model system, we analyzed both states using resonant X-ray diffraction anomalous fine structure (DAFS), a technique that enables X-ray absorption profiles of individual metal sites within a cluster to be extracted independently. Using DAFS, we found that a change in cluster geometry between the inactive and active states is correlated to Cu site differentiation that is presumably required for efficient activation of N 2 O gas. More precisely, we hypothesize that the Cu δ+ ∙∙∙Cu δ- pairs produced upon site differentiation are poised for N 2 O activation, as supported by computational modeling. These results provide an unprecedented level of detail on the roles of individual metal sites within the synthetic cluster system and how those roles interplay with cluster geometry to impact the reactivity function. We expect this fundamental knowledge to inform understanding of metal clusters in settings ranging from (bio)molecular to nanocluster to extended solid systems involved in energy conversion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Investigation of W-SiC compositionally graded films as a divertor material

W-SiC composite material is a promising plasma-facing material candidate alternative to pure W due to the low neutron activation, low impurity radiation, and low tritium diffusivity of SiC while leveraging the high erosion resistance of the W armor. Additionally, W and SiC have high thermomechanical compatibility given their similar thermal expansion rates. The present study addresses the synthesis and performance of compositionally graded W-SiC films fabricated by pulsed-DC magnetron sputtering. Compositional gradients were characterized using transmission electron microscopy (TEM) and energy-dispersive X-ray spectroscopy (EDS), and crystallographic information was obtained using electron diffraction and X-ray diffraction (XRD). Samples were exposed to L-mode deuterium plasma discharges in the DIII-D tokamak using the Divertor Material Evaluation System (DiMES). Post-mortem characterizations were performed using scanning electron microscopy (SEM) and XRD. Electron diffraction and XRD showed that the compositionally graded W-SiC films were composed of polycrystalline W and amorphous SiC with amorphous W+SiC interlayers. No macroscopic delamination or microstructural changes were observed under mild exposure conditions. Here, this study serves as a preliminary examination of W-SiC compositionally graded composites as a potential candidate divertor material in future tokamak devices.

36 MATERIALS SCIENCE↗
DOE OSTI2025

RICH (Robotic Interface Control & Handling) System for VULCAN

High flux neutron beam and high efficiency detectors warrant quick turn arounds of neutron diffraction measurements at the engineering materials diffractometer VULCAN. Efficient change and alignment of samples and automatic measurements at VULCAN are desired for better use of neutron beam time by users. In this work, we aim to develop a proof-of-concept Robotic Interactive Control & Handling System (RICH) for sample handling at VULCAN that could assist high throughput experiments and reduce the overhead time significantly. This was realized by a six-axis desktop robot with trained AI models. The trained AI models can recognize and locate samples in various types of positions in a live video stream. In addition, we developed smart algorithms which used our models on multiple cameras to recognize where samples are with respect to multiple point of views, and then using user-inputted parameters, align them to perform complex measurements.

42 ENGINEERING↗
DOE OSTI2024

Lattice and magnetic structure in the van der Waals antiferromagnet VBr 3

Here, we report a comprehensive investigation of the lattice and magnetic structure in van der Waals antiferromagnet VBr 3 , characterized by a BiI 3 -type structure at room temperature. Neutron diffraction experiments were performed on both polycrystalline and single-crystalline VBr 3 samples, revealing clear magnetic Bragg peaks emerging below the Néel temperature of T N =26.5 K. These magnetic Bragg peaks can be indexed by k=(0, 0.5, 1) in hexagonal notation. Our refinement analysis suggests that the antiferromagnetic order in VBr 3 manifests as a zigzag structure. Moreover, we observed peak splitting for nuclear Bragg peaks in the HK plane below the structure transition temperature of T S =90.4 K, indicating the breaking of threefold symmetry within the ab plane.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Potential of Attosecond Coherent Diffractive Imaging

Attosecond science has been transforming our understanding of electron dynamics in atoms, molecules, and solids. However, to date almost all of the attoscience experiments have been based on spectroscopic measurements because attosecond pulses have intrinsically very broad spectra due to the uncertainty principle and are incompatible with conventional imaging systems. In this paper we report an important advance towards achieving attosecond coherent diffractive imaging. Using simulated attosecond pulses, we simultaneously reconstruct the spectrum, 17 probes, and 17 spectral images of extended objects from a set of ptychographic diffraction patterns. We further confirm the principle and feasibility of this method by successfully performing a ptychographic coherent diffractive imaging experiment using a light-emitting diode with a broad spectrum. We believe this work clears the way to an unexplored domain of attosecond imaging science, which could have a far-reaching impact across different disciplines.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Multiscale Characterization of the Caney Shale — An Emerging Play in Oklahoma

From a hydrocarbon perspective, the Caney Shale has historically been evaluated as a sealing unit, which resulted in limited studies characterizing the rock properties of the Caney Shale and its suitability for hydraulic fracturing. The objective of our research is to help bridge the current knowledge gap through the integration of multiscale laboratory techniques and to characterize the macro- and microscale rock properties of the Caney Shale. We employed an integrated approach for the characterization of the Caney using 200 ft (61 m) of Caney core from a target well in southern Oklahoma. Core observation and petrographic analysis of thin sections were combined to characterize the general rock types and associated fabrics and textures. Mineralogical composition, pore system architecture, and rock fabric were analyzed using x-ray diffraction (XRD), scanning electron microscopy/energy dispersive x-ray spectroscopy (SEM/EDS), and focused ion beam (FIB)-SEM. In addition, rebound hardness and indentation testing were carried out to determine rock hardness (brittleness) and elasticity, respectively. With the integrated multiscale characterization, three mixed carbonate-siliciclastic rock types were identified — mudstone, calcareous siltstone, and silty carbonate — likely representing a spectrum of deposition from low to relatively high energy environments in the distal portions of a ramp system. Silty carbonate contains mostly interparticle pores. The calcareous siltstones and silty mudstones contain a combination of organic matter pores and interparticle pores. Each of the rock types shows unique mineralogical compositions based on XRD. The mudstone lithofacies has the highest clay content and the least carbonate content. Calcareous siltstones show moderate carbonate and clay content. Silty carbonate indicates the highest carbonate content with the least clay content. In an order of mudstone, calcareous siltstone, and silty carbonate, rebound hardness and Young’s modulus show an increasing trend. As a result of rock-fluid interactions, there are potential scaling reactions during completion and production that could ultimately affect permeability and production rates. Overall, the proposed multiscale integration approach is critical for the geologic characterization of most rocks. However, in shale reservoirs dominated by microporosity and microstructure where engineered fractures are expected to provide permeability at a reservoir scale, successful integration is essential. An optimized, integrated geological characterization of the Caney Shale that is well aligned with the engineering designs in drilling, completing, and producing wellbores will ultimately lead to optimal production while providing safe and environmentally responsible operations.

Wang, Yulun↗
DOE OSTI2024

Much more to explore with an oxidation state of nearly four: Pr valence instability in intermetallic m -Pr 2 Co 3 Ge 5

For some intermetallic compounds containing lanthanides, structural transitions can result in intermediate electronic states between trivalency and tetravalency; however, this is rarely observed for praseodymium compounds. The dominant trivalency of praseodymium limits potential discoveries of emergent quantum states in itinerant 4$f$ 1 systems accessible using Pr 4+ -based compounds. Here, we use in situ powder x-ray diffraction and in situ electron energy-loss spectroscopy (EELS) to identify an intermetallic example of a dominantly Pr 4+ state in the polymorphic system Pr 2 Co 3 Ge 5 . The structure-valence transition from a nearly full Pr 4+ electronic state to a typical Pr 3+ state shows the potential of Pr-based intermetallic compounds to host valence-unstable states and provides an opportunity to discover previously unknown quantum phenomena. In addition, this work emphasizes the need for complementary techniques like EELS when evaluating the magnetic and electronic properties of Pr intermetallic systems to reveal details easily overlooked when relying on bulk magnetic measurements alone.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Use of kaolinite clays in development of a low carbon MgO-clay binder system

Magnesium oxide based cements may provide a promising alternative to the conventional Portland cement in many applications. This study investigates the feasibility of using calcined kaolinitic clay to produce an MgO binder. The MgO-based binder were prepared using a low kaolinite content clay and metakaolin and were compared with a silica fume system. Implications of the addition of magnesium carbonate in the binder were also investigated. Isothermal calorimetry, X-ray diffraction (XRD), thermogravimetric analysis (TGA) and Fourier transform infrared spectroscopy (FTIR) were used to study the hydration characteristics of the binder system whereas compressive strength and porosity were measured to determine mechanical and durability attributes. The economic and environmental aspects of the binder system is also discussed. Hydrotalcite like phases were clearly produced on hydration in the clay mixes containing carbonate additions. The compressive strength of clay mixes was at par or better compared to systems containing silica fume, and the clay systems had significantly lower porosity levels. The presence of magnesium carbonate further enhanced the physical properties of the clay mixes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Rigidity‐Driven Structural Isomers in the NaCl–Ga 2 S 3 System: Implications for Energy Storage

Alternative energy sources require the search for innovative materials with promising functionalities. Systems with unusual chemical properties represent an insufficiently explored domain, concealing unexpected features. Using diffraction and Raman spectroscopy over a wide temperature range, supported by first‐principles simulations, a rare phenomenon is unveiled: phase‐dependent chemical interactions between binary components in the NaCl–Ga 2 S 3 system. In this unique occurrence, previously intact binary crystalline species transform upon melting into mixed liquid structural isomers, forming bonds with new partners. The chemical combinatorics appears to be fully reversible for stable crystals and liquids. Despite this, rapidly frozen glasses out of thermodynamic equilibrium remain in a metastable isomeric state, offering remarkable properties, particularly a high room‐temperature Na + conductivity, comparable to the best sodium halide superionic conductors and therefore encouraging for sodium solid‐state batteries and energy applications. A rigidity paradigm is responsible for the observed phenomenon, as the extremely constrained Ga 2 S 3 crystal lattice does not survive viscous flow, breaking up at a short‐range level. The removal of rigidity constraints and dense packing leads to a significant increase in empty space, which is the origin of high sodium diffusivity. Broadly, the rigidity‐driven structural isomerism opens up an inspiring path to the discovery of atypical materials.

25 ENERGY STORAGE↗
DOE OSTI2023

Interface-enhanced conductivities in surfactant-mediated, solution-grown ionic crystalline complexes

Renewable energy is increasingly relying on optimized electrolytes and interfaces. In this work, Tween 20 and sodium chloride are selected as a model system to reveal the effects of surfactants on salt crystallization in the context of ionic conductivity and interface optimization. At a varied crystallization speed and mix ratio, it is demonstrated that the resultant solution-grown ionic crystalline complexes can achieve a highly tunable ion transport with a controllable crystalline interface. X-ray diffraction results rule out the possibility of polymorphism in the NaCl/Tween 20 systems, which further supports the importance of an optimized crystalline network for optimizing permittivity or ionic conductivity. Raman mapping and machine learning techniques are used to perform semantic segmentation on highly heterogeneous NaCl/Tween 20 complexes. Furthermore, FTIR measurements demonstrate that inter- and intra-molecular interactions play critical roles in the formation of these crystals. This work lays a foundation toward future optimization of such complex ion systems for a specific salt or crystallization modifier in energy storage or ion transport applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Revealing the Subsurface Basal $\langle$a$\rangle$ Dislocation Activity in Magnesium Through Lattice Rotation Analysis

A method was proposed in this study to reveal the subsurface basal dislocation activity in Mg-Y alloy and determine the corresponding Burgers vector. This is achieved by correlating the slip directions of dislocations to the lattice rotation represented by the {0001} pole figure. The identified basal slip system by this approach was verified by micro-Laue diffraction. This method can be applied as a complementary method to the conventional slip trace analysis to study the dislocation behavior of Mg alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quantifying dislocation density in Al-Cu coatings produced by cold spray deposition

This work quantifies the plastic deformation in terms of dislocation density for a series of cold sprayed Al-Cu coatings with copper contents from 2 mass% to 5 mass%. The success of the deposition and consolidation of the feedstock powders during the cold spray process rely on the occurrence of significant plastic deformation. Inert gas atomized Al-Cu alloy powders were sprayed onto substrates made of an Al-Cu-Mg-Mn alloy (AA2024) to produce dense coatings using a low pressure cold spray system with helium as the carrier gas. X-ray diffraction patterns were obtained from the Al-Cu feedstock powder material and the cold sprayed coatings using a monochromatic X-ray source, and the dislocation density was determined via an X-ray whole profile analysis. Increasing the Cu alloy content (from 2 mass% to 5 mass%) systematically increased the dislocation density in the Al-Cu coatings from (4.3 ± 0.5) × 10 14 m -2 to (7.5 ± 0.8) × 10 14 m -2 . The dislocation densities in the feedstock powders ranging from (0.4 ± 0.1) × 10 14 m -2 to (1.8 ± 0.2) × 10 14 m -2 were all lower than the dislocation densities in the corresponding coatings. The increasing deformation level in the Al-Cu coatings with Cu additions were confirmed by the classic and modified Williamson-Hall analyses of X-ray diffraction data, and peak breadth measurements from neutron diffraction data. Finally, a high density of dislocations was also observed in these coatings via electron backscatter diffraction and transmission electron microscopy.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effect of disorder on thermodynamic instability of binary Rare-earth – Nickel – Palladium compounds

In this work, we have investigated the thermodynamic stability of disordered rare-earth phases SmX 2 and Sm 10 X 21 (X=Ni, Pd) using machine-learning based analytical descriptor and first-principles density functional theory methods. The absence of Laves phase compounds in R-Pd binary systems is a longstanding problem of rare earth science: even though Ni and Pd belong to the same group of the periodic table and have similar electronic structure, the Pd compound crystallizes in a monoclinic (C2/m) phase with 10:21 stoichiometry, i.e., Sm 10 Pd 21 , while the Ni compound adopts a cubic Laves phase (MgCu 2 ) structure. To understand this contrasting phase stability, we performed thermodynamic convex hull analysis of Sm x Ni 1-x and Sm x Pd 1-x binary systems, which is experimentally validated using powder X-ray diffraction (PXRD) analyzes of polycrystalline Sm(Ni x Pd 1-x ) 2 samples with x=0, 0.5, and 1. A detailed electronic-structure (band-structure, charge density, and Fermi-surface) analysis of the differences between SmNi 2 /SmPd 2 and Sm 10 Ni 21 /Sm 10 Pd 21 compounds provides the quantum mechanical origin of the unfavorable mixing of Pd with Ni in cubic Laves phase. We show that the stability of Sm-Pd in 10:21 stoichiometry arises from improved intra-/inter-layer 5d-4d bonding compared to the 1:2 stoichiometry. Our work emphasizes the importance of ab-initio methods and computationally inexpensive analytical descriptors for the detailed analysis of thermodynamic and electronic properties of hard-to-prepare rare-earth compounds.

36 MATERIALS SCIENCE↗