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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Computational approaches to model X-ray photon correlation spectroscopy from molecular dynamics

X-ray photon correlation spectroscopy (XPCS) allows for the resolution of dynamic processes within a material across a wide range of length and time scales. X-ray speckle visibility spectroscopy (XSVS) is a related method that uses a single diffraction pattern to probe ultrafast dynamics. Interpretation of the XPCS and XSVS data in terms of underlying physical processes is necessary to establish the connection between the macroscopic responses and the microstructural dynamics. To aid the interpretation of the XPCS and XSVS data, we present a computational framework to model these experiments by computing the X-ray scattering intensity directly from the atomic positions obtained from molecular dynamics simulations. We compare the efficiency and accuracy of two alternative computational methods: the direct method computing the intensity at each diffraction vector separately, and a method based on fast Fourier transform that computes the intensities at all diffraction vectors at once. Furthermore, the computed X-ray speckle patterns capture the density fluctuations over a range of length and time scales and are shown to reproduce the known properties and relations of experimental XPCS and XSVS for liquids.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Beamline K11 DIAD: a new instrument for dual imaging and diffraction at Diamond Light Source

The Dual Imaging and Diffraction (DIAD) beamline at Diamond Light Source is a new dual-beam instrument for full-field imaging/tomography and powder diffraction. This instrument provides the user community with the capability to dynamically image 2D and 3D complex structures and perform phase identification and/or strain mapping using micro-diffraction. The aim is to enable in situ and in operando experiments that require spatially correlated results from both techniques, by providing measurements from the same specimen location quasi-simultaneously. Using an unusual optical layout, DIAD has two independent beams originating from one source that operate in the medium energy range (7–38 keV) and are combined at one sample position. Here, either radiography or tomography can be performed using monochromatic or pink beam, with a 1.4 mm × 1.2 mm field of view and a feature resolution of 1.2 µm. Micro-diffraction is possible with a variable beam size between 13 µm × 4 µm and 50 µm × 50 µm. One key functionality of the beamline is image-guided diffraction, a setup in which the micro-diffraction beam can be scanned over the complete area of the imaging field-of-view. This moving beam setup enables the collection of location-specific information about the phase composition and/or strains at any given position within the image/tomography field of view. The dual beam design allows fast switching between imaging and diffraction mode without the need of complicated and time-consuming mode switches. Real-time selection of areas of interest for diffraction measurements as well as the simultaneous collection of both imaging and diffraction data of (irreversible) in situ and in operando experiments are possible.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Martensite decomposition during rapid heating of Ti-6Al-4V studied via in situ synchrotron X-ray diffraction

Martensite, α‘, commonly appears in Ti-6Al-4V upon rapid cooling from above the β-transus temperature. It is known that α‘ decomposes into α and β at high temperatures but well below the β-transus temperature. Here, we study the decomposition of martensitic Ti-6Al-4V under rapid laser heating, employing in situ synchrotron X-ray diffraction. A comparison is made with post-annealed Ti-6Al-4V under heating to elucidate changes without martensite decomposition. The fast acquisition of X-ray diffraction data at 250 Hz temporally resolves the decomposition process initiated by annihilating dislocations in α‘. The recovery process is accompanied by structural changes in martensite, followed by the phase transformation to β. Thermal profiles estimated from the lattice parameter data reveal the influence of heating rates and dislocation densities on the decomposition process. Throughout the analysis of the diffraction profiles with respect to estimated temperature, we propose a straightforward method for approximating the initiation temperature of martensite decomposition.

42 ENGINEERING↗
DOE OSTI2021

81-beam coherent combination using a programmable array generator

We have generated 81 independently controllable beams using a spatial light modulator and combined them on a diffractive combiner, to characterize the combiner and develop a fast phase error detection scheme. A key parameter of the diffractive combiner is measured in a new way, enabling an efficient combination when programming calibrated phases of each beam. This testbed provides a platform for development of advanced feedback phase control of high channel-count beam combination.

Du, Qiang (ORCID:0000000221969801)↗
DOE OSTI2021

A Fast Algorithm for Scanning Transmission Electron Microscopy Imaging and 4D-STEM Diffraction Simulations

Scanning transmission electron microscopy (STEM) is an extremely versatile method for studying materials on the atomic scale. Many STEM experiments are supported or validated with electron scattering simulations. However, using the conventional multislice algorithm to perform these simulations can require extremely large calculation times, particularly for experiments with millions of probe positions as each probe position must be simulated independently. Recently, the plane-wave reciprocal-space interpolated scattering matrix (PRISM) algorithm was developed to reduce calculation times for large STEM simulations. Here, we introduce a new method for STEM simulation: partitioning of the STEM probe into “beamlets,” given by a natural neighbor interpolation of the parent beams. This idea is compatible with PRISM simulations and can lead to even larger improvements in simulation time, as well requiring significantly less computer random access memory (RAM). We have performed various simulations to demonstrate the advantages and disadvantages of partitioned PRISM STEM simulations. We find that this new algorithm is particularly useful for 4D-STEM simulations of large fields of view. We also provide a reference implementation of the multislice, PRISM, and partitioned PRISM algorithms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Mechanical characterization of fine-grain dispersion-strengthened tungsten as a plasma facing material

Field-Assisted Sintering Technology (FAST) was used to produce fine-grained, dispersion-strengthened tungsten (W) materials. Investigated materials 4138, 4353, and 4355 composed of 3 wt% ZrC sintered at 1800 °C, 5 wt% ZrC sintered at 1800 °C, and 3 wt% ZrC sintered at 2000 °C, respectively. They were compared against ITER-grade W. A series of mechanical and thermal property testing and microstructure studies were conducted to study them as a potential plasma facing material (PFM) for fusion reactors. Hardness testing showed that manufacturing conditions substantially altered hardness. Material 4355 had an average HV10 value of 497.2 ± 16.8, slightly higher than ITER-grade at 378.5 ± 40.3. However, material 4353 was substantially higher with an HV10 value of 738.9 ± 31.7 over the investigated temperature range. Electron Backscatter Diffraction (EBSD) analysis showed that FAST produced substantially smaller grains than the hot-rolled ITER-grade W material, offering notable control over grain size. Materials 4353 and 4355 had grain sizes of 0.44 ± 0.20 µm and 3.67 ± 0.89 µm, respectively, whereas ITER-grade 27.14 ± 19.76 µm at room temperature. The fine grain structures showed no net coarsening after 1 hr. anneals up to 1800 °C, several hundred degrees above the 1100 – 1500 °C recrystallization range reported for conventional W. Inverse application of the Zener pinning relationship to the measured grain sizes indicates that these two FAST sintering conditions produce markedly different effective dispersoid populations, with effective particle diameters of approximately 90 nm at a peak sintering temperature of 1800 °C and approximately 460 nm at 2000 °C, respectively. This result demonstrates that the FAST thermal condition itself, and not the nominal ZrC content alone, governs the pinning effectiveness of the dispersion. Thermal diffusivity measurements support this finding independently. Materials of identical composition sintered at different temperatures differ by approximately 19% in measured thermal diffusivity with statistically indistinguishable density, while materials of different composition and sintering temperature converge to within approximately 2%. At a representative divertor heat flux of 10 MW/m², the lower thermal conductivity of the fine-grained materials corresponds to approximately 28 to 33 °C per millimeter of armor thickness relative to ITER-grade W, traded against a substantially larger margin to recrystallization-driven degradation. While high temperature tensile testing revealed likely contamination that motivates refinement of the manufacturing process, FAST-produced, fine-grained, dispersion-strengthened W offers process-controlled microstructural stability well above the operating temperatures of conventional W and supports its continued development as a PFM for economically viable commercial fusion power.

Parker, Gabe [ORNL] (ORCID:0000000190394100)↗
DOE OSTI2021

Evaluating the grain-scale deformation behavior of a single-phase FCC high entropy alloy using synchrotron high energy diffraction microscopy

We report although the deformation behavior of high-entropy alloys (HEAs) has been extensively studied at the macroscale, many important properties have yet to be explored for these alloys at the microscale, thus hampering accurate prediction of damage and failure processes. Synchrotron high-energy diffraction microscopy (HEDM) and fast-Fourier transform-based crystal plasticity modeling was conducted to investigate the three-dimensional (3D) grain-resolved micromechanical response for approximately 1,900 constituent grains within a single-phase FCC HEA up to 1% applied strain. The evolution of grain-resolved elastic strains, lattice reorientations, and maximum resolved shear stresses (mRSS) were evaluated to quantify elastic, yield, and fully plastic behavior. Overall, the initial critical resolved shear stress (CRSS), determined via in situ HEDM and companion modeling, was found to be > 20% higher than estimated using the classical polycrystalline Taylor factor (M = 3.06). However, a descriptive parameter based on the average grain-resolved Taylor factor ($\overline{M}$) was found to show excellent agreement with plastic yielding behavior observed within HEDM datasets. Noticeable deviations in HEDM lattice reorientations compared to both EVP-FFT simulations and classical predictions for FCC polycrystals were discovered, highlighting the complexity in correlating local lattice reorientations, Taylor, and Schmid factors with plastic response for this material at the grain-scale. Therefore, it is anticipated that the overall trends and parameter identification of 3D grain-resolved properties in this study can serve as an important foundation for continued mesoscale investigation on both well-established and newly developed Cantor-like HEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Multi-modal characterization of the B2 phase in the Ta-Re binary system

The energy and transportation industries demand materials that retain their mechanical property at high temperatures. Refractory complex concentrated alloys (RCCAs) with a BCC + B2 microstructure offer a potential solution, where maintaining the high temperature mechanical properties can be achieved by precipitation strengthening. This depends on the B2 phase in RCCAs being thermodynamically stable with a high solvus temperature. Recently, we predicted the high temperature stability of the B2 structure in the Ta-Re binary system, using density functional theory. Here, in this study, we provide experimental evidence for the existence of this phase for the first time, using a Ta 65 Re 35 alloy. Despite Ta-Re binary phase diagrams predicting a single-phase BCC microstructure for Ta 65 Re 35 , we show that a high Z nanoscale secondary phase appears after heat treatment at 1550 °C and 1100 °C. Scanning transmission electron microscopy (STEM) revealed that this phase has a cubic structure and is equiatomic TaRe though B2 superlattice reflections were absent in fast Fourier transforms (FFT) and diffraction patterns (DPs). DP simulations indicate that the B2 TaRe superlattice reflections are up to two orders of magnitude weaker than their fundamental reflections, making their detection challenging via electron microscopy. Neutron diffraction confirmed the second phase had a B2 structure. This study identified a previously unobserved high temperature stable B2 phase in the Ta-Re system, enabling the development of new high temperature BCC + B2 RCCAs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Extending in situ X-ray Temperature Diagnostics to Internal Components

Time-resolved X-ray thermometry is an enabling technology for measuring temperature and phase change of components. However, current diagnostic methods are limited in their ability due to the invasive nature of probes or the requirement of coatings and optical access to the component. Our proposed developments overcome these challenges by utilizing X-rays to directly measure the objects temperature. Variable-Temperature X-ray Diffraction (VT-XRD) was performed over a wide range of temperatures and diffraction angles and was performed on several materials to analyze the patterns of the bulk materials for sensitivity. "High-speed" VT-XRD was then performed for a single material over a small range of diffraction angles to see how fast the experiments could be performed, whilst still maintaining peaks sufficiently large enough for analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Spatial dynamics of lithiation and lithium plating during high-rate operation of graphite electrodes

The principal inhibitor of fast charging lithium ion cells is the graphite negative electrode, where favorable conditions for lithium plating occur at high charge rates, causing accelerated degradation and safety concerns. The local response of graphite, both at the electrode and particle level, when exposed to fast charging conditions of around 6C is not well understood. Consequently, the conditions that lead to the onset of lithium plating, as well as the local dynamics of lithium plating and stripping, have also remained elusive. Here, we use high-speed (100 Hz) pencil-beam X-ray diffraction to repeatedly raster along the depth of a 101 μm thick graphite electrode in 3 μm steps during fast (up to 6C) charge and discharge conditions. Consecutive depth profiles from separator to current collector were each captured in 0.5 seconds, giving an unprecedented spatial and temporal description of the state of the electrode and graphite's staging dynamics during high rate conditions. The electrode is preferentially activated near the separator, and the non-uniformity increases with rate and is influenced by free-energy barriers between graphite's lithiation stages. The onset of lithium plating and stripping was quantified, occurring only within the first 15 μm from the separator. The presence of lithium plating changed the behavior of the underlying graphite, such as causing co-existence of LiC 6 and graphite in the fully discharged state. Finally, the staging behavior of graphite at different rates was quantified, revealing a high dependency on rate and drastic hysteresis between lithiation and delithiation.

25 ENERGY STORAGE↗
DOE OSTI2020

A large field-of-view high-resolution hard x-ray microscope using polymer optics

Here, we present an effective approach using a matched pair of polymer-based condenser-objective lenses to build a compact full-field X-ray microscope with a high spatial resolution. A unique condenser comprising arrays of high-aspect-ratio prisms with equilateral cross-section is used for uniformly illuminating samples over a large field of view (FoV) from all angles, which match the acceptance of an objective made of interdigitated orthogonal rows of one-dimensional lenses. State-of-the-art Talbot grating interferometry used to characterize these lenses for the first time revealed excellent focusing properties and minimal wave-front distortions. Using a specific lens-pair designed for 20 keV X-rays, short-exposure times, and image registration with a cross-correlation technique, we circumvent vibrational instabilities to obtain distortion-free images with a uniform resolution of 240 nm (smallest resolvable line pair) over a large FoV, 80 × 80 µm 2 in extent. The results were contrasted with those collected under illumination using commercial two-dimensional parabolic lenses with a smaller FoV. This approach implemented on a diffractometer would enable diffraction-contrast or dark-field microscopy for fast observations of ‘mesoscopic’ phenomena in real space complementing reciprocal-space studies using diffraction on the same instrument.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Large-Angle Rocking Beam Electron Diffraction of Large Unit Cell Crystals Using Direct Electron Detector

We report a large-angle rocking beam electron diffraction (LARBED) technique for electron diffraction analysis. Diffraction patterns are recorded in a scanning transmission electron microscope (STEM) using a direct electron detector with large dynamical range and fast readout. We use a nanobeam for diffraction and perform the beam double rocking by synchronizing the detector with the STEM scan coils for the recording. Using this approach, large-angle convergent beam electron diffraction (LACBED) patterns of different reflections are obtained simultaneously. By using a nanobeam, instead of a focused beam, the LARBED technique can be applied to beam-sensitive crystals as well as crystals with large unit cells. Here, this paper describes the implementation of LARBED and evaluates the performance using silicon and gadolinium gallium garnet crystals as test samples. We demonstrate that our method provides an effective and robust way for recording LARBED patterns and paves the way for quantitative electron diffraction of large unit cell and beam-sensitive crystals.

4DSTEM↗
NASA NTRS2008

Polarization/Spatial Combining of Laser-Diode Pump Beams

A breadboard version of an optical beam combiner is depicted which make it possible to use the outputs of any or all of four multimode laser diodes to pump a non-planar ring oscillator (NPRO) laser. The output of each laser diode has a single-mode profile in the meridional plane containing an axis denoted the 'fast' axis and a narrower multimode profile in the orthogonal meridional plane, which contains an axis denoted the 'slow' axis and a narrower multimode profile in the orthogonal meridional plane, which contains an axis denoted the 'slow' axis. One of the purposes served by the beam-combining optics is to reduce the fast-axis numerical aperture (NA) of the laser-diode output to match the NA of the optical fiber. Along the slow axis, the unmodified laser-diode NA is already well matched to the fiber optic NA, so no further slow-axis beam shaping is needed. In this beam combiner, the laser-diode outputs are collimated by aspherical lenses, then half-wave plates and polarizing beam splitters are used to combine the four collimated beams into two beams. Spatial combination of the two beams and coupling into the optical fiber is effected by use of anamorphic prisms, mirrors, and a focusing lens. The anamorphic prisms are critical elements in the NA-matching scheme, in that they reduce the fast-axis beam width to 1/6 of its original values. Inasmuch as no slow-axis beam shaping is needed, the collimating and focusing lenses are matched for 1:1 iumaging. Because these lenses are well corrected for infinite conjugates the combiner offers diffraction-limited performance along both the fast and slow axes.

Gelsinger, Paul↗
NASA NTRS2000

Recent Trends in the Analysis of Quasioptical Systems

The recent trend in microwave instruments is the use of multiple millimeter and submillimeter wavelength bands. These systems are typically analyzed by using physical optics, Gaussian beams or ray tracing techniques. Physical optics offers high accuracy at the expense of computation time. This trade-off becomes particularly apparent in the analysis of multiple reflector antennas, such as beam waveguide antennas, where physical optics is used to compute the current on each reflector from the current on the previous reflector. At the other end of the spectrum is ray tracing approaches that ignore diffraction effects entirely. These methods are fast but sacrifice the ability to predict some effects accurately. An intermediate approach is to use an appropriate set of expansion functions to model the field between the reflectors. If the set is chosen wisely only a few coefficients need to be determined from each reflector current. The field is then computed at the next reflector through the use of the expansion functions and their coefficients rather than by using the previous reflector current. For a beam waveguide system with no enclosing tubes an excellent set of expansion functions is the Gaussian beam mode set. In many cases a preliminary design which includes the effects on diffraction may be obtained by considering only the fundamental mode and a thin lens model for the reflectors. Higher-order modes are included to model the effects of the curved reflector, which include asymmetric distortion of the beam, cross polarization, and beam truncation. This paper describes a computer code implementing higher-order Gaussian beam scattering by multiple reflector systems. There are four essential steps in the algorithm. (1) Compute the current on the first reflector using physical optics using either a feed model or by an incident set of Gaussian beam modes. (2) Find the direction of propagation for the reflected Gaussian beam-set using ray tracing. (3) Determine the waist size and location for the output beam set by examining the amplitude and phase distribution of the current on the reflector. (4) Compute the amplitudes of the individual modes in the output mode set. These steps are then repeated for each addition reflector in the chain. In each of these cases the previous Gaussian beam set provides the input field for the current calculation. Details of the four steps discussed above will be discussed. Examples will compare results from the Gaussian beam approach to pure physical optics, illustrating both its merits and limitations. Hybrid approaches capable of eliminating some of the limitations will also be discussed.

Hoppe, D. J.↗
DOE OSTI2023

Robust atom optics for Bragg atom interferometry

Multi-photon Bragg diffraction is a powerful method for fast, coherent momentum transfer of atom waves. However, laser noise, Doppler detunings, and cloud expansion limit its efficiency in large momentum transfer (LMT) pulse sequences. We present simulation studies of robust Bragg pulses developed through numerical quantum optimal control. Optimized pulse performance under noise and cloud inhomogeneities is analyzed and compared to analogous Gaussian and adiabatic rapid passage pulses in simulated LMT Mach–Zehnder interferometry sequences. The optimized pulses maintain robust population transfer and phase response over a broader range of noise, resulting in superior contrast in LMT sequences with thermal atom clouds and intensity inhomogeneities. Large optimized LMT sequences use lower pulse area than Gaussian pulses, making them less susceptible to spontaneous emission loss. The optimized sequences maintain over five times better contrast with tens of momentum separation and offer more improvement with greater LMT. Such pulses could allow operation of Bragg atom interferometers with unprecedented sensitivity, improved contrast, and hotter atom sources.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Formation of distinctive nanostructured metastable polymorphs mediated by kinetic transition pathways in germanium

High-pressure β -Sn germanium may transform into diverse metastable allotropes with distinctive nanostructures and unique physical properties via multiple pathways under decompression. However, the mechanism and transition kinetics remain poorly understood. Here, we investigate the formation of metastable phases and nanostructures in germanium via controllable transition pathways of β -Sn Ge under rapid decompression at different rates. High-resolution transmission electron microscopy reveals three distinct metastable phases with the distinctive nanostructures: an almost perfect st12 Ge crystal, nanosized bc8/r8 structures with amorphous boundaries, and amorphous Ge with nanosized clusters (0.8–2.5 nm). Fast in situ x-ray diffraction and x-ray absorption measurements indicate that these nanostructured products form in certain pressure regions via distinct kinetic pathways and are strongly correlated with nucleation rates and electronic transitions mediated by compression rate, temperature, and stress. This work provides deep insight into the controllable synthesis of metastable materials with unique crystal symmetries and nanostructures for potential applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Evaluation of a fiber-coupled x-ray diffraction detector for dynamic compression experiments

The long-term x-ray diffraction (XRD) detector scheme compatible with Z-containment experiments will involve conversion of the diffracted x-rays to optical light, which will be transported away from the Z-Dynamic Materials Properties (DMP) load and detected on a fast-gated camera. In this so-called DIffraction SCintillator Optic (DISCO) scheme , the scintillator is coupled to a long, coherent imaging fiber bundle using a custom lens system with high numerical aperture. In addition, the DISCO diagnostic incorporates time-gating to allow measurement only during the short time window of the x-ray pulse in which XRD occurs, thereby significantly reducing unwanted background generated by the Z-DMP load. Dynamic compression experiments were performed at the Chama target chamber to evaluate the DISCO diagnostic . Specifically, a Zr sample was laser-shocked with the Chaco laser while the Z-Beamlet (ZBL) laser was used to generate x-rays, which enabled time-gated 6.7-keV XRD patterns from the compressed Zr sample to be obtained.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗