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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Illuminating the Material World: Autonomous Microscopy to Understand Order, Disorder, and Everything In Between

Artificial intelligence (AI) holds immense promise for revolutionizing microscopy, yet its widespread adoption has been hindered by challenges ranging from user inexperience to limited model transferability and difficulties in operationalizing machine learning. This presentation showcases our approach to developing practical autonomy for materials discovery, aiming to accelerate the integration of AI into everyday microscopy workflows. As shown in Fig. 1, I will focus on three key areas: understanding order-disorder transitions, quantifying point defects, and achieving truly device-scale microscopy. First, I will demonstrate the power of multi-modal knowledge graphs for integrating diverse microscopy data. By combining imaging, spectroscopy, and diffraction data, these graphs provide a holistic view of material behavior, capturing the intricate relationships between different modalities [1,2]. I will present a case study on how these models illuminate the structural and chemical changes associated with irradiation in oxide thin films, revealing critical insights for designing materials for extreme environments like spaceflight and nuclear energy. Specifically, I will show how multi-modal analysis clarifies the evolution of order-disorder transitions under irradiation, a key factor influencing material performance in these applications. Next, I will address the challenge of quantifying point defects in 2D materials. We demonstrate the application of computer vision and transfer learning to accurately identify and classify various defect types, such as vacancies and substitutional atoms, and to quantify their concentrations. This information is crucial for understanding and tailoring the properties of 2D materials for applications in electronics, optoelectronics, and catalysis. For example, I will show how our models can characterize the topological distribution of point defects in MXene transition metal carbides, providing valuable insights for optimizing their performance in energy storage and separation science. Finally, I will discuss our progress toward autonomous device-scale microscopy [3,4]. We are fundamentally redesigning electron microscopes around the principles of machine reasoning, enabling automation beyond basic tasks like sample navigation and data acquisition to include sophisticated experimental design. This approach paves the way for truly reproducible and massively scaled analysis campaigns. I will emphasize the importance of autonomous microscopy platforms for high-throughput materials discovery and characterization, facilitating the rapid screening of materials for a broad range of applications and accelerating the development of next-generation technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Simultaneous bright- and dark-field X-ray microscopy at X-ray free electron lasers

Abstract The structures, strain fields, and defect distributions in solid materials underlie the mechanical and physical properties across numerous applications. Many modern microstructural microscopy tools characterize crystal grains, domains and defects required to map lattice distortions or deformation, but are limited to studies of the (near) surface. Generally speaking, such tools cannot probe the structural dynamics in a way that is representative of bulk behavior. Synchrotron X-ray diffraction based imaging has long mapped the deeply embedded structural elements, and with enhanced resolution, dark field X-ray microscopy (DFXM) can now map those features with the requisite nm-resolution. However, these techniques still suffer from the required integration times due to limitations from the source and optics. This work extends DFXM to X-ray free electron lasers, showing how the $$10^{12}$$ 10 12 photons per pulse available at these sources offer structural characterization down to 100 fs resolution (orders of magnitude faster than current synchrotron images). We introduce the XFEL DFXM setup with simultaneous bright field microscopy to probe density changes within the same volume. This work presents a comprehensive guide to the multi-modal ultrafast high-resolution X-ray microscope that we constructed and tested at two XFELs, and shows initial data demonstrating two timing strategies to study associated reversible or irreversible lattice dynamics.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Realignment and suppression of charge density waves in the rare-earth tritellurides 𝑅⁢Te 3 (𝑅 = La, Gd, Er)

The rare-earth tritellurides have a rich phase diagram that includes charge density waves (CDWs), superconductivity, and magnetic order, offering a platform to study the interplay between these phases on a square-net system. Prior studies have shown that defects can affect the CDW characteristics in these materials, yet coupling between the CDW order and the underlying microstructure has not been studied at the nanoscale. Here we use scanning transmission electron microscopy at cryogenic temperatures to directly visualize the effects of defects on the CDW order and provide a spatially resolved microscopic correlation between the CDW transition and structural defects. Here, we show that in the presence of extended defects, such as dislocations and stacking faults, the weak orthorhombicity of the rare-earth tritellurides is lost and the material becomes pseudotetragonal. Since the orthorhombicity acts as a symmetry breaking field for the CDW transitions in rare-earth tritellurides, the presence of these extended defects modulates the energetics of the CDWs and suppresses the ground-state CDW phase at low temperature.

Charge density waves↗
DOE OSTI2021

Proton-Radiation Tolerant All-Perovskite Multijunction Solar Cells

Radiation-resistant but cost-efficient, flexible, and ultralight solar sheets with high specific power (W g -1 ) are the "holy grail" of the new space revolution, powering private space exploration, low-cost missions, and future habitats on Moon and Mars. Herein, this study investigates an all-perovskite tandem photovoltaic (PV) technology that uses an ultrathin active layer (1.56 micrometers) but offers high power conversion efficiency, and discusses its potential for high-specific-power applications. This study demonstrates that all-perovskite tandems possess a high tolerance to the harsh radiation environment in space. The tests under 68 MeV proton irradiation show negligible degradation (<6%) at a dose of 10 13 p + cm -2 where even commercially available radiation-hardened space PV degrade >22%. Using high spatial resolution photoluminescence (PL) microscopy, it is revealed that defect clusters in GaAs are responsible for the degradation of current space-PV. By contrast, negligible reduction in PL of the individual perovskite subcells even after the highest dose studied is observed. Studying the intensity-dependent PL of bare low-gap and high-gap perovskite absorbers, it is shown that the V OC , fill factor, and efficiency potentials remain identically high after irradiation. Radiation damage of all-perovskite tandems thus has a fundamentally different origin to traditional space PV.

14 SOLAR ENERGY↗
DOE OSTI2023

Cladding and Butt-Joining Dissimilar Aluminum Alloys Simultaneously via Shear Assisted Processing and Extrusion

Shear assisted processing and extrusion has been used to fabricate multi-metallic tubing that incorporates regions with clad and butt-joined structures. In this work, aluminum alloys 6061, 7075, and 1100 are combined to create a monolithic extruded tubing with weldable ends (6061), a high strength center (7075), and a corrosion-resistant cladding (1100). Optical microscopy shows a gradual, defect-free, transition between alloys at the butt-joint interfaces and a sharp transition between alloys at the clad interface. Tensile testing proved the mechanical coherency of the joint, with failure occurring outside the tri-metallic structure. In conclusion, smoothed particle hydrodynamic simulations identified a spiral pattern of the cladding alloy that leads to inconsistent cladding thickness, and identified a simplified 2-alloy combination of aluminum alloys 6082 and 2014 that accomplished the design objectives of the tri-metallic structure.

Coatings↗
DOE OSTI2020

In Situ Micro-Pillar Compression to Examine Radiation-Induced Hardening Mechanisms of FeCrAl Alloys

Here, the effects of 5 MeV Fe 2+ ion irradiation at 300°C on the microstructure evolution and deformation behavior of a FeCrAl C26M alloy are presented. It has been found that dislocation loop density increases an order of magnitude from 1 dpa to 16 dpa irradiations, whereas, the dislocation loop size saturates with increasing damage. Micropillars, 600 nm in diameter and 1.3 µm in height, were fabricated and compressed inside grains with <001>, <011> and <111> crystallographic orientations, respectively. {112} <111> has been identified as the primary slip system in both unirradiated and irradiated alloy. The increase in yield stress after irradiation is observed with measurable variation along <001> and <011> vs. along <111>. By applying the Orowan dispersed barrier model, the increase of yield stress is found mainly due to the slip resistance of radiation generated defect loops. Detailed transmission electron microscopy (TEM) studies were performed to quantify the Burgers vector and the distribution of irradiation induced dislocations at elevated strains. It is revealed that localized shear instability is caused by avalanche slip events of ½<111> dislocations gliding out of tested pillars. Simultaneously, a large number of sessile/immobile <100> dislocations formed in the vicinity of slip band, leading to the hardening at elevated strains.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A methodology for customizing implantation profiles of light ions using a single thin foil energy degrader

We report a method was developed to quantify the spatial distribution and implantation depth of energy-degraded light ions with a thin foil rotating energy degrader for use during multiple ion beam irradiation. The methodology covers three physical phenomena: ions passing through the thin foil, ions travelling through the vacuum to the target, and ion implantation into the target, and accounts for the distribution of ions both in depth and in plane. The processes of energy straggling and scattering were calculated using SRIM. The effects of raster-scanning, and the geometry of the system were implemented in scripts handling the SRIM output files. Elastic backscattering (EBS) using 2.38 MeV H+ protons was used to measure the helium depth profiles after implantation with and without thin foil energy degradation. Defect analysis with transmission electron microscopy confirmed the implantation profiles measured with EBS and calculated with SRIM.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Investigating the dislocation reactions on Σ3{111} twin boundary during deformation twin nucleation process in an ultrafine-grained high-manganese steel

Abstract Some of ultrafine-grained (UFG) metals including UFG twinning induced plasticity (TWIP) steels have been found to overcome the paradox of strength and ductility in metals benefiting from their unique deformation modes. Here, this study provides insights into the atomistic process of deformation twin nucleation at Σ3{111} twin boundaries, the dominant type of grain boundary in this UFG high manganese TWIP steel. In response to the applied tensile stresses, grain boundary sliding takes place which changes the structure of coherent Σ3{111} twin boundary from atomistically smooth to partly defective. High resolution transmission electron microscopy demonstrates that the formation of disconnection on Σ3{111} twin boundaries is associated with the motion of Shockley partial dislocations on the boundaries. The twin boundary disconnections act as preferential nucleation sites for deformation twin that is a characteristic difference from the coarse-grained counterpart, and is likely correlated with the lethargy of grain interior dislocation activities, frequently seen in UFG metals. The deformation twin nucleation behavior will be discussed based on in-situ TEM deformation experiments and nanoscale strain distribution analyses results.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Reconstruction of effective potential from statistical analysis of dynamic trajectories

The broad incorporation of microscopic methods is yielding a wealth of information on the atomic and mesoscale dynamics of individual atoms, molecules, and particles on surfaces and in open volumes. Analysis of such data necessitates statistical frameworks to convert observed dynamic behaviors to effective properties of materials. Here, we develop a method for the stochastic reconstruction of effective local potentials solely from observed structural data collected from molecular dynamics simulations (i.e., data analogous to those obtained via atomically resolved microscopies). Using the silicon vacancy defect in graphene as a model, we apply the statistical framework presented herein to reconstruct the free energy landscape from the calculated atomic displacements. Evidence of consistency between the reconstructed local potential and the trajectory data from which it was produced is presented, along with a quantitative assessment of the uncertainty in the inferred parameters.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Nanofabrication and inspection of fuel capsules for inertial confinement fusion

3D nanofabrication via Two-Photon Polymerization (TPP) provides a unique capability of flexibly fabricating complex structures over 1D-3D dimensions and µm-cm scales with resolutions below 100 nm. In the past years, the Laser-Assisted Nano Engineering (LANE) Group at the University of Nebraska-Lincoln (UNL) has been working closely with the Laboratory of Laser Energetics (LLE) in developing practical TPP approaches to fabricating various target structures for Inertial Confinement Fusion (ICF). At the same time, fuel capsules for ICF experiments should be inspected for surface and wall-embedded defects. Plastics materials [e.g., for example polystyrene (PS)] are the common materials used to make fuel capsules. However, during their manufacturing, capsules usually contain defects (vacuoles) embedded inside the shell walls, which may distort the implosion processes and influence the ICF performance of the capsules. The size of vacuoles is usually in a range from 100 to 2000 nm. Coherent anti-Stokes Raman scattering (CARS) microscope offers the capabilities of inspecting and characterizing the capsule defects. Furthermore, cryo-CARS microscopy was developed to explore how fuel isotope distributed inside target when icing that could not be diagnosed before.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Performance of Pulsed Thermal Tomography Imaging with Machine Learning-Based Classification of Defects in Additively Manufactured Structures

Additive manufacturing (AM) is an emerging method for cost-efficient fabrication of complex topology nuclear reactor parts from high-strength corrosion resistance alloys, such as stainless steel and Inconel. AM of metallic structures for nuclear energy applications is currently based on laser powder bed fusion (LPBF) process. Some of the challenges with using LPBF method for nuclear manufacturing include the possibility of introducing pores into metallic structures. Integrity of AM structures needs to be evaluated nondestructively because material flaws could lead to premature failures in high temperature nuclear reactor environment. Currently, there exist limited capabilities to evaluate actual AM structures non-destructively. Pulsed Thermal Tomography Imaging (PTT) provides a capability for non-destructive evaluation (NDE) of subsurface defects in arbitrary size structures. The PTT method is based on recording material surface temperature transients with infrared (IR) camera following thermal pulse delivered on material surface with flash light. The PTT method has advantages for NDE of actual AM structures because the method involves one-sided non-contact measurements and fast processing of large sample areas captured in one image. Following initial qualification of an AM component for deployment in a nuclear reactor, a PTT system can also be used for in-service nondestructive evaluation (NDE) applications. In this report, we describe recent progress in enhancing PTT capabilities in detecting and visualizing microscopic defects in metallic specimens. The thermal tomography (TT) algorithm obtains depth reconstructions of spatial effusivity from the data cube of sequentially recorded surface temperatures. However, interpretation of TT images is non-trivial because of blurring of images with increasing depth. To address this challenge, we have developed a deep learning convolutional neural network (CNN) to classify size and orientation subsurface defects in simulated TT images. CNN is trained on a database of TT images created for a set of simulated metallic structures with elliptical subsurface voids. Test of CNN performance demonstrate the ability to classify radii and angular orientation of subsurface defects in TT images. In addition, we have shown that CNN trained on elliptical defects is capable of classifying irregular-shaped defects obtained from scanning electron microscopy (SEM) of stainless steel sections printed with LPBF.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Structure property correlations in wet-spun textile PAN fibers for cost-effective carbon fibers applicable in H 2 storage tank manufacturing

The economic viability of high-strength carbon fibers is pivotal for their integration into Type IV compressed hydrogen storage tanks. Oak Ridge National Laboratory is advancing this objective by developing cost-effective, textile-grade polyacrylonitrile (PAN) precursor fibers through an optimized wet spinning-process to garner more microstructural control over the precursor fibers. Here, this study examines the microstructural characteristics of PAN fibers, particularly the crystalline orientation factor, and their impact on mechanical properties in both precursor and thermally converted carbon fibers (CFs). Three wet-spun PAN fibers, all having diameters of 12-13 µm but varying orientation factors were assessed. Comprehensive characterization using X-ray scattering and microscopy revealed that fibers with higher orientation factors exhibited enhanced crystallinity and optimized crystallite sizes. Mechanical testing demonstrated that the PAN fiber with the highest orientation factor achieved the greatest tensile strength (98 ksi) and modulus (1.60 Msi). Additionally optical and scanning electron microscopy confirmed smooth and defect-free surfaces across all samples. These findings indicate that manipulating spinning parameters to maximize orientation factor is more impactful in achieving high strength and modulus over factors attributed to crystallinity and crystallite sizes. Here, highest performing CFs, thermally processed in lab from textile-grade precursor averaged 558 ksi, a 10% increase over previous results.

36 MATERIALS SCIENCE↗
NASA NTRS1987

Growth and characterization of molecular beam epitaxial GaAs layers on porous silicon

GaAs layers have been grown on porous silicon (PS) substrates with good crystallinity by molecular beam epitaxy. In spite of the surface irregularity of PS substrates, no surface morphology deterioration was observed on epitaxial GaAs overlayers. A 10-percent Rutherford backscattering spectroscopy minimum channeling yield for GaAs-on-PS layers as compared to 16 percent for GaAs-on-Si layers grown under the same condition indicates a possible improvement of crystallinity when GaAs is grown on PS. Transmission electron microscopy reveals that the dominant defects in the GaAs-on-PS layers are microtwins and stacking faults, which originate from the GaAs/PS interface. GaAs is found to penetrate into the PS layers. n-type GaAs/p-type PS heterojunction diodes were fabricated with good rectifying characteristics.

Lin, T. L.↗
DOE OSTI2024

Identification of Defects and the Origins of Surface Noise on Hydrogen–Terminated (100) Diamond

Near-surface nitrogen vacancy centres are critical to many diamond-based quantum technologies such as information processors and nanosensors. Surface defects play an important role in the design and performance of these devices. The targeted creation of defects is central to proposed bottom-up approaches to nanofabrication of quantum diamond processors, and uncontrolled surface defects may generate noise and charge trapping which degrade shallow NV device performance. Surface preparation protocols may be able to control the production of desired defects and eliminate unwanted defects, but only if their atomic structure can first be conclusively identified. This work uses a combination of scanning tunnelling microscopy (STM) imaging and first-principles simulations to identify several surface defects on H:C(100)—2 × 1 surfaces prepared using chemical vapour deposition (CVD). The atomic structure of these defects is elucidated, from which the microscopic origins of magnetic noise and charge trapping are determined based on the modeling of their paramagnetic properties and acceptor states. Rudimentary control of these deleterious properties is demonstrated through STM tip-induced manipulation of the defect structure. Furthermore, the results validate accepted models for CVD diamond growth by identifying key adsorbates responsible for the nucleation of new layers.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effect of thermal oxidation on helium implanted 316L stainless steel

The effect of thermal oxide layer on He implanted 316L stainless steel was studied to evaluate experimentally how thermal oxidation affects the diffusion and distribution of He in the material. In the case of thermal oxidation of a He implanted sample, with an increase in oxidation time, the max swelling height increases logarithmically as a function of time and finally saturates for all samples except for the lowest dose of implanted He. Concerning TEM results, two void regions are identified. Similar to the calculation, the total irradiated depth was around 250 nm and the large void region was formed around 100–150 nm depth. On the other hand, the small void region was observed immediately under oxide layer from the thermal oxidation. In contrast, there were no voids in the altered zone near the metal/oxide interface in the non-thermal oxidized/He implanted sample. This description of the phenomena was justified using the Kirkendall effect and the Point Defect Model.

36 MATERIALS SCIENCE↗
NASA NTRS1983

Observation of defects in mercury cadmium telluride crystals grown by chemical vapor transport

A mixture of nitric and hydrochloric acids was found to yield etch pits on mercury cadmium telluride crystals grown by chemical vapor transport using iodine or mercuric iodide as the transport agent. Two types of pits were observed by optical microscopy: triangular pyramidal and round saucer shaped pits. Transmission electron microscopy confirmed that two types of defects were present: dislocations and second phase occlusions. The present study suggests that the defects are near the crystal surface and therefore will probably not significantly affect the electrical characteristics.

Irene, E. A.↗
DOE OSTI2026

Defect-Limited Carrier Lifetime in Epitaxially Strained Germanium-On-Silicon Heterostructures

Epitaxially strained germanium-on-silicon (Ge-on-Si) heterostructures are central to next-generation photonic and electronic devices, yet their performance remains strongly constrained by defect-limited carrier lifetimes. In this work, we investigate the impact of defects on the carrier lifetime in relaxed Ge-on-Si and strained Ge-on-Si heterostructures. High-resolution X-ray diffraction quantifies the strain-state in Ge and reveals signatures of strain relaxation due to lattice mismatch. Cross-sectional and plan-view transmission electron microscopy analyses enable direct visualization of interfacial defects and quantification of threading dislocation densities (TDDs) within the Ge layer. However, the presence of a dense misfit dislocation network obscures the threading dislocation signatures, preventing reliable TDD determination by plan-view transmission electron microscopy in strained-Ge (..epsilon..-Ge). To assess the defect density in this case, etch-pit density measurements were performed, providing an alternative means of quantifying the TDDs in the ..epsilon..-Ge layer. Carrier lifetime measurements by microwave-reflection photoconductive decay reveal a clear relationship with TDDs ranging from 5 x 103 cm-2 to 2 x 1010 cm-2, confirming Shockley-Read-Hall recombination as the limiting mechanism at lower defect densities, with TDD-dominated recombination at higher defect densities. The Ge-on-Si relaxed heterostructure exhibited lifetimes much lower (~12 ns) than the lattice-matched Ge on gallium arsenide (GaAs) (~158 ns) heterostructure. Introducing controlled tensile strain reduces defect formation, suppresses strain-relaxation pathways, and leads to measurable improvements in minority carrier lifetime from 12 ns to 171 ns. These results establish a direct relation between defect suppression and carrier recombination dynamics in both relaxed Ge-on-Si grown directly on Si and strained Ge-on-Si heterostructures incorporating compound-semiconductor buffer layers, offering a materials-driven pathway for engineering Ge with improved carrier lifetime for photonic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Natural formation of linear defect structures in MoS 2

Near surface defects can significantly impact the quality of metallic interconnects and other interfaces necessary to create device structures incorporating two-dimensional materials. Furthermore, the impact of such defects can strongly depend on their organization. In this study, we present scanning tunneling microscopy images and tunneling spectroscopy of point and linear defects near the surface of natural MoS 2 . The point defects share similar structural and electronic characteristics and occur with comparable frequency as subsurface sulfur vacancies observed previously on natural MoS 2 . The linear defects observed here occur less frequently than the point defects but share the same depth profile and electronic structure. These data indicate that the linear defects are actually a one-dimensional organization of subsurface sulfur vacancies. Our density functional calculations agree with this assessment in that, for sufficient local defect concentrations, it is energetically more favorable for the defects to be organized in a linear fashion rather than as clusters or even isolated single point defects. Given these measurements were taken from naturally formed MoS 2 , this organization likely occurs during crystal formation. Considering the impact of one-dimensional organization on the local properties of layered materials, and the potential for them to be introduced purposefully during crystal formation, research into the formation mechanism and properties of these defects could enable new paths for defect engineering in MoS 2 -based systems.

2D materials↗