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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Intrinsic Defects in MoS 2 Grown by Pulsed Laser Deposition: From Monolayers to Bilayers

Pulsed laser deposition (PLD) can be considered a powerful method for the growth of two-dimensional (2D) transition-metal dichalcogenides (TMDs) into van der Waals heterostructures. However, despite significant progress, the defects in 2D TMDs grown by PLD remain largely unknown and yet to be explored. In this work, we combine atomic resolution images and first-principles calculations to reveal the atomic structure of defects, grains, and grain boundaries in mono- and bilayer MoS 2 grown by PLD. We find that sulfur vacancies and MoS antisites are the predominant point defects in 2D MoS 2 . We predict that the aforementioned point defects are thermodynamically favorable under a Mo-rich/S-poor environment. The MoS 2 monolayers are polycrystalline and feature nanometer size grains connected by a high density of grain boundaries. In particular, the coalescence of nanometer grains results in the formation of 180° mirror twin boundaries consisting of distinct 4- and 8-membered rings. We show that PLD synthesis of bilayer MoS 2 results in various structural symmetries, including AA' and AB, but also turbostratic with characteristic moiré patterns. Moreover, we report on the experimental demonstration of an electron beam-driven transition between the AB and AA' stacking orientations in bilayer MoS 2 . These results provide a detailed insight into the atomic structure of monolayer MoS 2 and the role of the grain boundaries on the growth of bilayer MoS 2 , which has importance for future applications in optoelectronics.

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

Large Angle Rocking Beam Electron Diffraction Utilizing Electron Direct Detector

Electron diffraction of a crystal is fundamentally a function of the potential of that crystal. The intensity of electron diffraction patterns is, as a result, sensitive to the charge density of atoms and bonding inside crystals. Experimentally, the traditional method to probe this information is quantitative Convergent Beam Electron Diffraction (CBED). Quantitative CBED or QCEBD is a method which uses dynamic diffraction theory to quantify CBED intensities and to extract information about crystal structure and bonding. The sensitivity of dynamical scattering is leveraged to measure crystal symmetry and crystal structure factors. At its limit, electron structure factors are measured at high accuracy allowing access to chemical bonding information, which corroborate theoretical calculations through multipole model refinements of the experimental charge density. The primary limit to QCBED is the requirement of a non-overlapping convergent beam. This subsequently limits QCBED to crystals with small unit cells which are stable under the focused probe.

Busch, Robert↗
DOE OSTI2023

Self-supervised learning of spatiotemporal thermal signatures in additive manufacturing using reduced order physics models and transformers

Microstructure control via additive manufacturing has enormous potential as manufacturers, materials scientists, and designers alike seek to exploit novel fabrication technologies to improve component performance. Recent works have demonstrated the feasibility of producing materials with controlled microstructures across various length scales. However, the experimental approach towards exploring the process-structure space can be laborious and costly. This is particularly true if also considering scan pattern optimization which is well suited for processes such as powder bed fusion electron beam melting. In this work we propose an approach for encoding additive manufacturing layer-wise thermal response signatures using self-supervised representation learning. Thermal simulations from a reduced order model are utilized to estimate the spatiotemporal response during printing. A machine learning framework, using video-transformers, is utilized to efficiently distill spatiotemporal patterns into a compact latent space representation. This latent state representation encodes the relevant physics which is then utilized to establish a data-driven process-structure model for an additively manufactured Ni-based superalloy. In conclusion, the proposed methodology could potentially be used towards in-situ process monitoring, scan pattern experimental design, and component qualification.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Molecular Layer Deposited Aluminum‐Based Hybrid Resist for High‐Resolution Nanolithography and Direct Ultra‐High Aspect Ratio Pattern Transfer

Inorganic-containing hybrid photoresists are critical for next-generation extreme ultraviolet (EUV) lithography and angstrom-era semiconductor miniaturization. However, associated conventional solution processing struggles to achieve ultrathin, uniform films with high conformality and compositional control, limiting overall patterning performance. Here, this study reports the systematic lithographic patterning characterization of an Al-based hybrid resist synthesized via vapor-phase molecular layer deposition (MLD), using the trimethylaluminum (TMA) metal precursor and the hydroquinone (HQ) aromatic organic linker. The resist supports both sub-20 nm high-resolution nanolithography and virtually infinite silicon plasma etch selectivity. Lithographic performance studied using electron beam lithography (EBL) as a proxy for EUV shows that, under an optimized process adopting post-exposure bake, the resist achieves the best resolution of 15.4 nm linewidth under stringent 1:1 line-space high-density patterning—limited only by the minimum beam size of the EBL system. The resist also shows wide dose latitude and balanced performance in resolution, roughness, and sensitivity. The infinite silicon etch selectivity, stemming from spontaneous aluminum oxyfluoride passivation layer formation, enables fabrication of micrometer-tall, 40 nm-wide silicon nanofin structures using only a ≈30 nm-thick resist layer, without no hard mask. These results highlight the potential of MLD-based hybrid resists for developing next-generation resist materials for micro/nanoelectronics manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Experimental Characterization of Photoemission from Plasmonic Nanogroove Arrays

Metal photocathodes are an important source of high-brightness electron beams, ubiquitous in the operation of both large-scale accelerators and table-top microscopes. When the surface of a metal is nanoengineered with patterns on the order of the optical wavelength, it can lead to the excitation and confinement of surface-plasmon-polariton waves that drive nonlinear photoemission. In this work, we aim to evaluate gold plasmonic nanogrooves as a concept for producing bright electron beams for accelerators via nonlinear photoemission. Here, we do this by first comparing their optical properties to numerical calculations from first principles to confirm our ability to fabricate these nanoscale structures. Their nonlinear photoemission yield is found by measuring emitted photocurrent as the intensity of their driving laser is varied. Finally, the mean transverse energy of this electron source is found using the solenoid-scan technique. Our data demonstrate the ability of these cathodes to provide a tenfold enhancement in the efficiency of photoemission over flat metals driven with a linear process. We find that these cathodes are robust and capable of reaching sustained average currents over 100 nA at optical intensities larger than 2 GW cm –2 with no degradation of performance. The emittance of the generated beam is found to be highly asymmetric, a fact we can explain with calculations involving the also asymmetric roughness of the patterned surface. These results demonstrate the use of nanoengineered surfaces as enhanced photocathodes, providing a robust air-stable source of high-average-current electron beams hopefully with great potential for industrial and scientific applications.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Time-domain Brillouin scattering theory for probe light and acoustic beams propagating at an angle and acousto-optic interaction at material interfaces

A theory has been developed to interpret time-domain Brillouin scattering (TDBS) experiments involving coherent acoustic pulse (CAP) and light pulse beams propagating at an angle to each other. It predicts the influence of the directivity pattern of their acousto-optic interaction on TDBS signals when heterodyne detection of acoustically scattered light is in backward direction to incident light. The theory reveals relationships between the carrier frequency, amplitude and duration of acoustically induced ”wave packets” in light transient reflectivity signals, and factors such as CAP duration, widths of light and sound beams, and their interaction angle. It describes the transient dynamics of these wave packets when the light and CAP encounter material interfaces, and how the light scattering by the incident CAP transforms into scattering by the reflected and transmitted CAPs. The theory suggests that single-point TDBS experiments can determine not only depth positions of buried interfaces but also their local inclinations/orientations.

42 ENGINEERING↗
DOE OSTI2024

Modelling of cracking during beam oscillation laser welding of a creep-resistant nickel alloy

During high power laser welding of Inconel 740H, horizontal solidification cracks form at locations between approximately 70–80% of the weld depth. With the integration of circular beam oscillation, the laser energy density distribution and underlying thermo-mechanical conditions were altered. By coupling three-dimensional heat transfer, fluid flow, and stress modelling tools, the role that circular beam oscillation plays in the formation of the strain rates and stresses driving this cracking phenomenon was identified. While the addition of a circular oscillation pattern appeared to lower the stress levels along the solidification front, it did not eliminate the appearance of horizontal cracking. Only when the beam amplitudes reached 1.6 mm did solidification cracking disappear, but the weld depths were also significantly reduced.

Gao, Mingze↗
DOE OSTI2023

Unsupervised classification for region of interest in X-ray ptychography

X-ray ptychography offers high-resolution imaging of large areas at a high computational cost due to the large volume of data provided. To address the cost issue, we propose a physics-informed unsupervised classification algorithm that is performed prior to reconstruction and removes data outside the region of interest (RoI) based on the multimodal features present in the diffraction patterns. The preprocessing time for the proposed method is inconsequential in contrast to the resource-intensive reconstruction process, leading to an impressive reduction in the data workload to a mere 20% of the initial dataset. This capability consequently reduces computational time dramatically while preserving reconstruction quality. Through further segmentation of the diffraction patterns, our proposed approach can also detect features that are smaller than beam size and correctly classify them as within the RoI.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Depth-resolved Laue microdiffraction with coded apertures

A rapid data acquisition and reconstruction method is introduced to image the crystalline structure of materials and the associated strain and orientations at micrometre resolution using Laue diffraction. The method relies on scanning a coded aperture across the diffracted X-ray beam from broadband illumination and a reconstruction algorithm to resolve Laue microdiffraction patterns as a function of depth along the incident illumination path. It provides rapid access to full diffraction information for sub-micrometre volume elements in bulk materials. Both the theory and the experimental validation of this imaging approach are presented in this report.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Command of active and responsive elastomers by topological defects and patterns

The project resulted in the development of stimuli-responsive elastomer coatings formed by photopolymerized liquid crystal molecules. The molecular orientation of the liquid crystal elastomers is coupled to rubber-like elasticity. The project developed an approach to produce complex patterns of molecular orientation in elastomers by employing photopatterning technique based on plasmonic metamasks that convert unpolarized incoming light into a transmitted light beam with spatially-varying linear polarization. The polarization-modulated light beam aligns the film of azodye molecules, which serves as the substrate for liquid crystal elastomer coating. The alignment of the azodye molecules follows the polarization pattern with a phase shift of the alignment direction by 90 degrees. The azodye substrate imposes orientation of molecules in the adjacent liquid crystal layer which is preserved after the monomers are polymerized into a liquid crystal elastomer. By using differently aligned substrates one could produce various patterns of molecular orientation in the elastomer, which dictate the mechanical properties of the elastomers and their response to external stimuli such as temperature, humidity, and ultraviolet irradiation. In particular, the predesigned molecular orientation produces deterministically defined topography response of the liquid crystal coatings, in which their free surface changes from flat to either locally elevated or locally compressed, depending on whether the pre-inscribed molecular orientation is predesigned with a splay or bend deformation. The research established that the mechanism of this deterministic relation between the dynamic topography and pre-inscribed molecular orientation is rooted in the change of the tensorial order parameter that characterizes the degree of orientational order, and in the contraction/expansion of polymer molecules in response to the order parameter changes. In particular, lowering the order causes contraction of polymer globules. The work demonstrated that the dynamic topography of elastomer coatings with three-dimensional pattern of orientational order includes up and down motion of the material (along the normal to the coating) and also shifts in lateral directions. We demonstrate that the deterministic relationship between the orientational patterns and variations of coatings’ profile is caused by forces that are mathematically equivalent to active forces in the system of “pullers” or “pushers” in active matter, demonstrating universality of the out-of-equilibrium behavior. The project resulted in theoretical models that predictively describe the dynamic response of coatings. The topography of liquid crystal elastomers is sensitive to stimuli such as temperature, ultraviolet irradiation, and humidity. The applicability of the patterned approach to produce dynamic coatings was expanded from nematic elastomers to their smectic counterparts. The project combined a battery of imaging techniques to unveil the dynamic properties of the coatings, ranging from the state-of-the-art dynamic holographic microscopy to fluorescent confocal polarizing microscopy and polscope microscopy. The research uncovered potential applications of dynamic elastomer coatings, such as control placement of colloidal particles, engineering of living tissues with alignment patterns of cells that follow the orientational order of elastomer coatings. The approach developed in the project can be used to design programmable dynamic coatings with functionalities that mimic biological tissues such as skin.

36 MATERIALS SCIENCE↗
DOE OSTI2025

STEM Ptychographic Holography of Electric and Magnetic Potentials

The development of fast an efficient direct electron imaging detectors have enabled the advancement of phase-imaging techniques in STEM such as iterative ptychography. As beneficial as these techniques are to imaging phase objects, the information recorded in the raw data is due to phase gradients across the probe, so it can be challenging to reconstruct slowly varying phase at lower spatial frequencies such as those induced by electric or magnetic potentials within the specimen. STEM holography [1,2] is an interferometric 4D-STEM technique where electrons in the beam are coherently divided into a superposition of two or more spatially separated probes which are then scanned over the specimen. For example, in a two-beam superposition, the two probes form overlapping bright field discs at the detector which then interfere (left of Fig. 1). Furthermore, if one probe passes through vacuum while the other transmits through the specimen, the resulting relative phase shift can be measured by recording shifts in the interference pattern. STEM holography is thus directly sensitive to the phase of the probe relative to the reference beam, and this phase can be measured regardless of the convergence angle of the probe, unlike single beam ptychography.

Biological Sciences↗
DOE OSTI2020

Atomic structures determined from digitally defined nanocrystalline regions

Nanocrystallography has transformed our ability to interrogate the atomic structures of proteins, peptides, organic molecules and materials. By probing atomic level details in ordered sub-10 nm regions of nanocrystals, scanning nanobeam electron diffraction extends the reach of nanocrystallography and in principle obviates the need for diffraction from large portions of one or more crystals. Scanning nanobeam electron diffraction is now applied to determine atomic structures from digitally defined regions of beam-sensitive peptide nanocrystals. Using a direct electron detector, thousands of sparse diffraction patterns over multiple orientations of a given crystal are recorded. Each pattern is assigned to a specific location on a single nanocrystal with axial, lateral and angular coordinates. This approach yields a collection of patterns that represent a tilt series across an angular wedge of reciprocal space: a scanning nanobeam diffraction tomogram. Using this diffraction tomogram, intensities can be digitally extracted from any desired region of a scan in real or diffraction space, exclusive of all other scanned points. Intensities from multiple regions of a crystal or from multiple crystals can be merged to increase data completeness and mitigate missing wedges. It is demonstrated that merged intensities from digitally defined regions of two crystals of a segment from the OsPYL/RCAR5 protein produce fragment-based ab initio solutions that can be refined to atomic resolution, analogous to structures determined by selected-area electron diffraction. In allowing atomic structures to now be determined from digitally outlined regions of a nanocrystal, scanning nanobeam diffraction tomography breaks new ground in nanocrystallography.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Advancing the Understanding of Manufacturing Tools for Hardware Security

This project’s goal was to explore new methods and tools to evaluate the focused ion beam (FIB) effect on active electrical devices, which is becoming increasingly challenged by the continual decrease in transistor geometry. Novel hole transfer methods leveraging FIB patterning were demonstrated utilizing selective area atomic layer deposition (ALD) and metal assisted chemical etching. A FIB damage electrical tester device was fabricated, and the effects of FIB beams were characterized by examining change in performance of damaged transistors. Detailed characterization of end-of-range damage for common FIB ions were correlated to modeling methods. Finally, undamaged and damaged devices were simulated by Charon to begin understanding the FIB effects on active devices. This test platform along with modeling methods give a powerful way to assess FIB damage in materials and devices, and with more development can help establish methods to predict FIB damage effects on electrical devices.

42 ENGINEERING↗
DOE OSTI2020

GPR Robotic Assisted Non-Destructive Evaluation of Concrete Structures - 20196

Reinforced concrete structures are always under exposure of internal or external deteriorations due to many factors such as environmental, nuclear radiation or even construction deficiencies. The use of nondestructive test is one of the reliable methods to inspect structural members. In this case, GPR has a good capability to detect inside deteriorations of concrete structures. However, in many cases it is hard to inspect structural members by hand due to safety issues or inaccessibility. Thus, an alternative way to reduce such risks is to employ robot to carry nondestructive equipment. In this research, twelve reinforced concrete RC beams (8 x 16 x 96, width, height and length) are cast in the lab. Three RC beams have no defect and nine others various defects such as corrosion, de-bonded bars, void, delamination and honeycombing. The one-point load is applied at the center of the RC beam. The loading level is carried out at three levels: 50%, 75% and 100% of maximum load and total load-displacement diagram are performed. The load is held at each level and the robotic GPR is used to scan the side of RC beams. Then, RADAN software is employed to find out any defects at different loading conditions and visualize the crack propagation. The RADAN results show that the pattern of crack propagation for corrosion and debonding are same. Also, the load-displacement results present that inside defect cause reduction of load-capacity of RC beam. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Modeling and simulations of hydrodynamic shocks in a plasma flowing across randomized ICF scale laser beams

High-energy laser beams interacting with flowing plasmas can produce a plasma response that leads to deflection of the beam, beam bending. Such beams have usually a speckle structure generated by optical smoothing techniques that reduce the spatial and temporal coherence in the laser field pattern. The cumulative plasma response from laser speckles slows down the velocity of the incoming flow by momentum conservation. For slightly super-sonic flow the cumulative plasma response to the ponderomotive force exerted by the beam speckle ensemble is the strongest, such that slowing down the flow to subsonic velocities leads eventually to the generation of a shock around the cross section of the beam. This scenario has been predicted theoretically and is confirmed here by our hydrodynamic simulations in two dimensions with speckled beams and in one dimension with a reduced model. The conditions of shock generation are given in terms of the ponderomotive pressure, speckle size and the flow velocity. The nonlinear properties of the shocks are analyzed using Rankine–Hugoniot relations. According to linear theory, temporally smoothed laser beams exhibit a higher threshold for shock generation. Numerical simulations with beams that are smoothed by spectral dispersion compare well with the linear theory results, diverging from those produced by beams with only a random phase plates in the nonlinear regime. The conditions necessary for shock generation and their effects on the laser plasma coupling in inertial confinement fusion (ICF) experiments are also discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

High-resolution x-ray radiography with Fresnel zone plates on the University of Rochester’s OMEGA Laser Systems

Experiments performed at the Laboratory for Laser Energetics with a continuous-wave (cw) x-ray source and on the OMEGA and OMEGA EP Laser Systems have utilized a Fresnel zone plate (FZP) to obtain x-ray images with a spatial resolution as small as ~1.5 μm. Such FZP images were obtained with a charge-coupled device or a framing camera at energies ranging from 4.5 keV to 6.7 keV using x-ray line emission from both the cw source and high-intensity, laser-beam–illuminated metal foils. In all cases, the resolution test results are determined from patterns and grids backlit by these sources. Here, the resolutions obtained are shown to be due to a combination of the spectral content of the x-ray sources and detector resolution limited by the magnification of the images (14× to 22×). High-speed framing cameras were used to obtain FZP images with frame times as short as ~30 ps. Double-shell implosions on OMEGA were backlit by laser-irradiated Fe foils, thus obtaining a framing-camera–limited, FZP-image resolution of ~3 μm–4 μm.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Short-range order and longer-range disorder revealed in germanium–tin alloy thin films by extended x-ray absorption fine structure analysis

Short-range order (SRO) in semiconductor alloys, a relatively under-studied structural phenomenon in which local atomic arrangements differ from those of a random solid solution, is investigated in molecular beam epitaxy (MBE)-grown GeSn thin films. A novel preparation technique is used to pattern these films into microscale ribbons that are released from the substrate for extended x-ray absorption fine structure (EXAFS) analysis. The results indicate a strong SRO in which the first shell around Sn atoms is greatly denuded of Sn atoms relative to the nominal atomic composition of the alloy. This effect is more pronounced than that observed recently in GeSn nanowires grown by chemical vapor deposition. Additionally, the presence of a longer-range disorder detected by EXAFS analysis in the shells of atoms more distant from the absorbers is indicative of the defects and inhomogeneous strain present in the MBE-grown films. The evident existence of the SRO in GeSn alloys deposited by different growth methods and in different strain states suggests that SRO is a general phenomenon in the thin films of this metastable solid solution.

74 ATOMIC AND MOLECULAR PHYSICS↗