Search NASA⌕ Search

SEARCH · Search NASA

Results for “transmission reconstruction”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 73 records · Page 4

Semi-Automated, Object-Based Tomography of Dislocation Structures

The characterization of the three-dimensional arrangement of dislocations is important for many analyses in materials science. Dislocation tomography in transmission electron microscopy is conventionally accomplished through intensity-based reconstruction algorithms. Although such methods work successfully, a disadvantage is that they require many images to be collected over a large tilt range. Here, we present an alternative, semi-automated object-based approach that reduces the data collection requirements by drawing on the prior knowledge that dislocations are line objects. Our approach consists of three steps: (1) initial extraction of dislocation line objects from the individual frames, (2) alignment and matching of these objects across the frames in the tilt series, and (3) tomographic reconstruction to determine the full three-dimensional configuration of the dislocations. Drawing on innovations in graph theory, we employ a node-line segment representation for the dislocation lines and a novel arc-length mapping scheme to relate the dislocations to each other across the images in the tilt series. We demonstrate the method for a dataset collected from a dislocation network imaged by diffraction-contrast scanning transmission electron microscopy. Based on these results and a detailed uncertainty analysis for the algorithm, we discuss opportunities for optimizing data collection and further automating the method.

47 OTHER INSTRUMENTATION↗

Ultrafast optical modulation of vibrational strong coupling in ReCl(CO) 3 (2,2-bipyridine)

Polaritons – hybrid light-matter states formed from the strong coupling of a bright molecular transition with a confined photonic mode – may offer new opportunities for optical control of molecular behavior. Vibrational strong coupling (VSC) has been reported to impact ground-state chemical reactivity, but its influence on electronic excited-state dynamics remains unexplored. Here, we take a first step towards excited-state VSC by demonstrating optical modulation of the ReCl(CO) 3 (bpy), (bpy = 2,2-bipyridine) complex under VSC using femtosecond ultraviolet (UV)-pump/infrared (IR)-probe spectroscopy. We establish ground-state VSC of ReCl(CO) 3 (bpy) in a microfluidic Fabry-Pérot cavity equipped with indium tin oxide (ITO)-coated mirrors. ITO is effectively dichroic as it is reflective in the IR and transmissive in the UV-visible and therefore minimizes optical interference. Excitation with UV pump light drives ReCl(CO) 3 (bpy) into a manifold of electronic excited states that subsequently undergo non-radiative relaxation dynamics. We probe the transient response of the strongly-coupled system in the mid-IR, observing both Rabi contraction and cavity-filtered excited-state absorption signatures. We reconstruct the intrinsic response of intracavity molecules from the transient cavity transmission spectra to enable quantitative comparison with extracavity control experiments. We report no changes in the excited-state dynamics of ReCl(CO) 3 (bpy) under ground-state VSC. However, we do observe significant amplification of transient vibrational signals due to classical cavity-enhanced optical effects. This effort lays the groundwork to pursue direct excited-state VSC aimed at modulating photochemical reactivity.

cavity-enhanced spectroscopy↗

Machine learning enables reconstruction of past fire regimes from charcoal-derived fire intensity and fuel composition

Background Fire is a foundational ecological process that shapes ecosystem structure, diversity, and resilience. Quantifying paleofire regime attributes such as frequency, severity, and intensity is essential for understanding the historical range of variability in fire behavior and its ecological effects. While frequency and severity are often reconstructed in paleofire studies, quantitative reconstructions of fire intensity remain limited. Recent work has shown that maximum pyrolysis temperature—a proxy for fire intensity—and plant species type can be inferred from charcoal using transmission Fourier-transform infrared (FTIR) spectroscopy. However, the sample preparation for transmission FTIR is destructive and time-consuming, limiting application and reuse of materials for other analyses. We evaluated reflectance FTIR spectroscopy as a non-destructive alternative for reconstructing combustion temperature and plant species from laboratory-generated charcoal. We also examined the influence of contrasting airflow environments (ambient air versus nitrogen-rich) on pyrolysis temperature and plant species reconstruction prediction accuracies and compared predictive performance between a novel, neural network–based deep learning model with the traditional modern analogue technique (MAT) using k-nearest neighbor functions. As proof of concept, we apply our enhanced methodology to ancient charcoal to demonstrate applicability at improving long-term fire regime reconstructions and the ability to link paleofire records with contemporary fire ecology. Results Our analysis shows that transmission and reflectance FTIR spectra yield comparable spectral profiles. However, sample preparation for reflectance FTIR is minimal and non-destructive, unlike transmission FTIR which is destructive. We demonstrate that oxygen environments improved reconstruction accuracy relative to nitrogen-rich conditions. Finally, our deep learning neural network (DL) achieved testing accuracies of 98.7% for temperature and 96.2% for species identification, outperforming MAT’s k-NN approach (89.8% and 65.9%, respectively). A Shapley importance analysis identified 5 key spectral regions that greatly influenced the model’s temperature or species categorization. When applied to ancient charcoal, our results show historic fires from the most recent past primarily burned at low intensities (400–500 °C), reflective of natural fire regimes in ponderosa pine forests. Our results corroborate charcoal morphology data that suggests all ancient charcoal originated from burned woody plant types. Conclusions By combining reflectance FTIR spectroscopy with a deep learning approach, we provide the first accuracies high enough to confidently identify both species and temperature from laboratory-produced charcoal, improving quantitative reconstructions of fire intensity and fuel composition from paleofire records. This opens a wide range of research into the link between fire and larger drivers (i.e., climate or human) and greater ecological understanding of fire regimes beyond that of burn scars or recent observations. These methodological improvements have direct relevance for fire management by improving interpretation of historical fire behavior, informing fuel–fire relationships, and providing a scalable analytical framework applicable to both long-term ecological studies and contemporary fire science.

54 ENVIRONMENTAL SCIENCES↗

Rotational and dilational reconstruction in transition metal dichalcogenide moiré bilayers

Abstract Lattice reconstruction and corresponding strain accumulation plays a key role in defining the electronic structure of two-dimensional moiré superlattices, including those of transition metal dichalcogenides (TMDs). Imaging of TMD moirés has so far provided a qualitative understanding of this relaxation process in terms of interlayer stacking energy, while models of the underlying deformation mechanisms have relied on simulations. Here, we use interferometric four-dimensional scanning transmission electron microscopy to quantitatively map the mechanical deformations through which reconstruction occurs in small-angle twisted bilayer MoS 2 and WSe 2 /MoS 2 heterobilayers. We provide direct evidence that local rotations govern relaxation for twisted homobilayers, while local dilations are prominent in heterobilayers possessing a sufficiently large lattice mismatch. Encapsulation of the moiré layers in hBN further localizes and enhances these in-plane reconstruction pathways by suppressing out-of-plane corrugation. We also find that extrinsic uniaxial heterostrain, which introduces a lattice constant difference in twisted homobilayers, leads to accumulation and redistribution of reconstruction strain, demonstrating another route to modify the moiré potential.

74 ATOMIC AND MOLECULAR PHYSICS↗

Oscillatory redox behavior in oxides: Cyclic surface reconstruction and reactivity modulation via the Mars–van Krevelen mechanism

The breaking of translational symmetry at oxide surfaces gives rise to coordinatively unsaturated cations/anions and surface restructuring—key factors that govern surface reactivity. Using direct in situ environmental transmission electron microscopy (TEM) observations along with atomistic modeling, we report oscillatory redox behavior in CuO under H 2 , where cyclic surface reconstruction and reactivity modulation occur via the Mars–van Krevelen (MvK) mechanism. We observe self-switching between oxygen-rich and oxygen-deficient surface reconstructions, alternately activating and deactivating the surface for H 2 O formation. During periods of chemical inactivity, the oxygen-deficient surface undergoes slow reoxidation via lattice oxygen diffusing from subsurface and bulk reservoirs, restoring the active oxygen-rich surface termination. The inherent disparity in chemical activity among undercoordinated surface ions, along with sluggish subsurface-to-surface oxygen replenishment, drives this oscillatory redox cycle, modulating H2-induced loss of lattice oxygen at the surface and its delayed replenishment from the subsurface. This creates spatiotemporally separated redox steps at the oxide surface. The phenomena and atomistic insights presented here have significant implications for manipulating the surface reactivity of oxides by tuning the separation of these redox steps.

36 MATERIALS SCIENCE↗

Machine‐Learning‐Driven Exploration of Surface Reconstructions of Reduced Rutile TiO 2

Titanium dioxide (TiO 2 ) is widely used as a catalyst support due to its stability, tunable electronic properties, and surface oxygen vacancies, which are crucial for catalytic processes such as the reverse water-gas shift (RWGS) reaction. Reduced TiO 2 surfaces undergo complex surface reconstructions that endow unique properties but are computationally challenging to describe. In this study, we utilize machine-learning interatomic potentials (MLIPs) integrated with an active-learning workflow to efficiently explore reduced rutile TiO 2 surfaces. This approach enabled the prediction of a phase diagram as a function of oxygen chemical potential, revealing a variety of reconstructed phases, including a previously unreported subsurface shear plane structure. We further investigate the electronic properties of these surfaces and validate our results by comparing experimental and theoretical high-resolution transmission electron microscopy (HRTEM). Our findings provide new insights into how extreme surface reductions influence the structural and electronic properties of TiO 2 , with potential implications for catalyst design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Cu–Ni Oxidation Mechanism Unveiled: A Machine Learning-Accelerated First-Principles and in Situ TEM Study

Here, the development of accurate methods for determining how alloy surfaces spontaneously restructure under reactive and corrosive environments is a key, long-standing, grand challenge in materials science. Using machine learning-accelerated density functional theory and rare-event methods, in conjunction with in situ environmental transmission electron microscopy (ETEM), we examine the interplay between surface reconstructions and preferential segregation tendencies of CuNi(100) surfaces under oxidation conditions. Our modeling approach predicts that oxygen-induced Ni segregation in CuNi alloys favors Cu(100)-O c(2 × 2) reconstruction and destabilizes the Cu(100)-O (2√2 × √2)R45° missing row reconstruction (MRR). In situ ETEM experiments validate these predictions and show Ni segregation followed by NiO nucleation and growth in regions without MRR, with secondary nucleation and growth of Cu 2 O in MRR regions. Our approach based on combining disparate computational components and in situ ETEM provides a holistic description of the oxidation mechanism in CuNi, which applies to other alloy systems.

36 MATERIALS SCIENCE↗

Visualizing defects and pore connectivity within metal–organic frameworks by X-ray transmission tomography

Metal–Organic Frameworks (MOFs) have the potential to change the landscape of molecular separations in chemical processes owing to their ability of selectively binding molecules. Their molecular sorting properties generally rely on the micro- and meso-pore structure, as well as on the presence of coordinatively unsaturated sites that interact with the different chemical species present in the feed. In this work, we show a first-of-its-kind tomographic imaging of the crystal morphology of a metal– organic framework by means of transmission X-ray microscopy (TXM), including a detailed data reconstruction and processing approach. Corroboration with Focused Ion Beam-Scanning Electron Microscopy (FIB-SEM) images shows the potential of this strategy for further (non-destructively) assessing the inner architecture of MOF crystals. By doing this, we have unraveled the presence of large voids in the internal structure of a MIL-47(V) crystal, which are typically thought of as rather homogeneous lattices. This challenges the established opinion that hydrothermal syntheses yield relatively defect-free material and sheds further light on the internal morphology of crystals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Multiple monoenergetic gamma radiography (MMGR) with a compact superconducting cyclotron

Smuggling of special nuclear materials and nuclear devices through borders and ports of entry constitutes a major risk to global security. Technologies are needed to reliably screen the flow of commerce for the presence of high-Z materials such as uranium and plutonium. Here, we present an experimental proof-of-concept of a technique that uses inelastic (p,p') nuclear reactions to generate monoenergetic photons, which provide means to measure the areal density and the effective-Z (Z eff ) of an object with an accuracy surpassing that achieved by current methods. We use an ION-12 SC superconducting 12 MeV proton cyclotron to produce 4.4, 6.1, 6.9, and 7.1 MeV photons from a variety of nuclear reactions. Using these photons in a transmission mode, we show that we are able to accurately reconstruct the areal densities and Zeff of a test object. This methodology could enable mobile applications to screen commercial cargoes with high material specificity, providing a means of distinguishing common cargo materials from high-Z materials that include uranium and plutonium.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Hyperspectral imaging of exciton confinement within a moiré unit cell with a subnanometer electron probe

Electronic and optical excitations in two-dimensional systems are distinctly sensitive to the presence of a moiré superlattice. Here we used cryogenic transmission electron microscopy and spectroscopy to simultaneously image the structural reconstruction and associated localization of the lowest-energy intralayer exciton in a rotationally aligned WS 2 -WSe 2 moiré superlattice. In conjunction with optical spectroscopy and ab initio calculations, we determined that the exciton center-of-mass wave function is confined to a radius of approximately 2 nanometers around the highest-energy stacking site in the moiré unit cell. Our results provide direct evidence that atomic reconstructions lead to the strongly confining moiré potentials and that engineering strain at the nanoscale will enable new types of excitonic lattices.

36 MATERIALS SCIENCE↗

Towards libraries of different ultrasmall amorphous silica cage topologies

Cage topology controlled at the nanometer length scale is expected to enable original functionalities, e.g., in catalysis and therapeutics. Cages are fundamental structural motifs of clathrates and their topological duals, Frank-Kasper phases, and are constituents of mesoporous silica frameworks. However, with one exception, they have not been synthesized as discrete particles. By varying reactant ratios of surfactant, oil, and silane, we report the discovery of 5(12)6(2) and 5(12)6(8) amorphous silica polyhedra, each coexisting with the previously identified 5(12) cage, using combined cryo-transmission electron microscopy (cryo-TEM) and single-particle reconstruction (SPR). Notably, the 5(12)6(8) polyhedron represents a topology not previously observed in mesoporous silica frameworks. Control over structural features is demonstrated, and insights into cage formation mechanisms are provided. Structural outcomes are summarized in a ternary morphology diagram alongside prior results, bridging serendipitous discovery and intentional design of silica cages displaying a level of control over silica polymerization rivaling nature.

Jang, Dong June [Department of Materials Science a↗

Lander flight path analysis

The primary functions of the Lander Flight Path Analysis Team (LFPAT) were to (1) design the Viking Lander (VL) descent trajectory and compute the descent guidance parameters for command transmission to the Viking Lander and Viking Orbiter (VO), (2) reconstruct the VL trajectory from separation to touchdown using data transmitted from the VL to Earth via the VO during descent, and (3) predict the VL/VO relay link system performance during descent and post touchdown. The preflight VL capability, the history of proposed descent trajectory designs as the site selection process evolved, and the final trajectory design and guidance parameters for each vehicle are addressed along with the trajectory reconstruction process, including the overall reconstructed VL flight path summary and a detailed discussion of the entry trajectory and atmosphere reconstruction results. The postland relay link prediction function is discussed.

Euler, E. A.↗

Evidence of a sensory processing unit in the mammalian macula

We cut serial sections through the medial part of the rat vestibular macula for transmission electron microscopic (TEM) examination, computer-assisted 3-D reconstruction, and compartmental modeling. The ultrastructural research showed that many primary vestibular neurons have an unmyelinated segment, often branched, that extends between the heminode (putative site of the spike initiation zone) and the expanded terminal(s) (calyx, calyces). These segments, termed the neuron branches, and the calyces frequently have spine-like processes of various dimensions with bouton endings that morphologically are afferent, efferent, or reciprocal to other macular neural elements. The major questions posed by this study were whether small details of morphology, such as the size and location of neuronal processes or synapses, could influence the output of a vestibular afferent, and whether a knowledge of morphological details could guide the selection of values for simulation parameters. The conclusions from our simulations are (1) values of 5.0 k omega cm2 for membrane resistivity and 1.0 nS for synaptic conductance yield simulations that best match published physiological results; (2) process morphology has little effect on orthodromic spread of depolarization from the head (bouton) to the spike initiation zone (SIZ); (3) process morphology has no effect on antidromic spread of depolarization to the process head; (4) synapses do not sum linearly; (5) synapses are electrically close to the SIZ; and (6) all whole-cell simulations should be run with an active SIZ.

NASA Center ARC↗

On-chip spectrometers using stratified waveguide filters

We present an ultra-compact single-shot spectrometer on silicon platform for sparse spectrum reconstruction. It consists of 32 stratified waveguide filters (SWFs) with diverse transmission spectra for sampling the unknown spectrum of the input signal and a specially designed ultra-compact structure for splitting the incident signal into those 32 filters with low power imbalance. Each SWF has a footprint less than 1 µm × 30,µm, while the 1 × 32 splitter and 32 filters in total occupy an area of about 35 µm × 260 µm, which to the best of our knowledge, is the smallest footprint spectrometer realized on silicon photonic platform. Experimental characteristics of the fabricated spectrometer demonstrate a broad operating bandwidth of 180 nm centered at 1550 nm and narrowband peaks with 0.45 nm Full-Width-Half-Maximum (FWHM) can be clearly resolved. This concept can also be implemented using other material platforms for operation in optical spectral bands of interest for various applications.

42 ENGINEERING↗

An algebraic convolution formulation for multiple-scattering correction in small-angle neutron scattering

Multiple scattering in small-angle neutron scattering (SANS) redistributes spectral weight and distorts structural interpretation, particularly for thick or strongly scattering samples. We develop a finite-dimensional spectral desmearing framework that corrects multiple scattering without resorting to integral transforms or model-dependent extrapolation. The primary intensity is expanded in an orthonormal basis adapted to the isotropic transverse-momentum measure, under which convolution reduces to a recursive tensor contraction, allowing the Poisson-weighted multiple-scattering series to be evaluated directly in a finite-dimensional basis representation. This formulation yields a stable forward–inverse mapping between apparent and primary spectra. Numerical tests demonstrate convergence under repeated convolution and accurate recovery of the single-scattering intensity. Application to SANS measurements collected at multiple neutron facilities, including the Spallation Neutron Source, the High Flux Isotope Reactor, and the Institut Laue-Langevin, shows the quantitative reconstruction of the underlying primary spectrum across a wide range of transmission conditions, including strongly attenuating samples. Here, the method provides a stable, model-agnostic framework for multiple-scattering correction in SANS and enables consistent structural interpretation across instruments and scattering regimes.

Tung, Chi-Huan [Oak Ridge National Laboratory (ORN↗

Materials Signatures of Metallic Phases (Final Report)

This report summarizes key accomplishments from a 2 year Laboratory Directed Research and Development (LDRD) project focused on advancing nanoscale characterization of metallic particulates and synthesis of laboratory-scale analogs. We successfully developed and refined nanoscale crystallography techniques with significantly improved spatial resolution and throughput compared to traditional transmission electron microscopy. We also established nanotomography capabilities for 3D particle reconstruction and began optimizing throughput for broader application. Additionally, we demonstrated the ability to relocate and characterize individual particles using atomic force microscopy (AFM), providing insights into hardness, conductivity, and magnetic behavior. On the synthesis front, we leveraged controlled and combustion-based methods to investigate annealing effects and rapid oxidation behavior of U–Fe–Ni compounds. These efforts collectively enhance our ability to characterize and interpret particulate formation and transformation under relevant conditions.

36 MATERIALS SCIENCE↗

Hidden Subsurface Reconstruction and Its Atomic Origins in Layered Oxide Cathodes

Structural transformations near surfaces of solid-state materials underpin functional mechanisms of a broad range of applications including catalysis, memory, and energy storage. It has been a long-standing notion that the outmost free surfaces, accompanied by broken translational symmetry and altered atomic configurations, are usually the birthplace for structural transformations. Here, in a layered oxide cathode for Li-ion batteries, we for the first time observe the incipient state of the well documented layered-to-spinel-like structural transformation, which is surprisingly initiated from subsurface layer, rather than the very surface. Coupling atomic level scanning transmission electron microscopy imaging with electron energy loss spectroscopy, we discover that the reconstructed subsurfaces, featuring a mix of discrete patches of layered and spinel-like structures, are associated with selective atomic species partition and consequent nanoscale non-uniform composition gradient distribution at the subsurface. In conclusion, our findings provide fundamental insights on atomic-scale mechanisms of structural transformation in layered cathodes.

25 ENERGY STORAGE↗

XCal: model-based approach to X-ray CT spectral calibration

Transmission X-ray computed tomography (CT) is widely used to quantitatively reconstruct 3D objects composed of multiple materials. However, accurate CT reconstruction requires the system to be calibrated to account for the effective X-ray spectrum. Unfortunately, measurement of the effective spectrum is ill-posed, and existing calibration methods require that the system be recalibrated when the system parameters are changed. In this paper, we propose XCal, a multi-energy model-based spectral calibration approach for X-ray CT. The XCal approach models the effective spectrum using a separable physics-based model of the CT system. The model parameters are then estimated by fitting calibration data with known objects at multiple energies. An important advantage of XCal is that it allows the user to change scanner settings, such as the source voltage or X-ray filters, without the need for recalibration. Evaluations on simulated and measured datasets demonstrate that XCal significantly improves the accuracy of the estimated spectrum as compared to existing calibration methods.

Li, Wenrui [Purdue Univ., West Lafayette, IN (Unit↗