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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Mitigating coherent loss in superconducting circuits using molecular self-assembled monolayers

In planar superconducting circuits, decoherence due to materials imperfections, especially two-level-system (TLS) defects at different interfaces, is a primary hurdle for advancing quantum computing and sensing applications. Traditional methods for mitigating TLS loss, such as etching oxide layers at metal and substrate interfaces, have proven to be inadequate due to the persistent challenge of oxide regrowth. In this work, we introduce a novel approach that employs molecular self-assembled monolayers (SAMs) to chemically bind at different interfaces of superconducting circuits. This technique is specifically tested here on coplanar waveguide (CPW) resonators, in which this method not only impedes oxide regrowth after surface etching but can also tailors the dielectric properties at different resonators interfaces. The deployment of SAMs results in a consistent improvement in the measured quality factors across multiple resonators, surpassing those with only oxide-etched resonators. The efficiency of our approach is supported by microwave measurements of multiple devices conducted at millikelvin temperatures and correlated with detailed X-ray photoelectron spectroscopy (XPS) and transmission electron microscopy (TEM) characterizations of SAM-passivated resonators. The compatibility of SAMs materials with the established fabrication techniques offers a promising route to improve the performance of superconducting quantum devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Radiation effects on materials for electrochemical energy storage systems

Batteries and electrochemical capacitors (ECs) are of critical importance for applications such as electric vehicles, electric grids, and mobile devices. However, the performance of existing battery and EC technologies falls short of meeting the requirements of high energy/high power and long durability for increasing markets such as the automotive industry, aerospace, and grid-storage utilizing renewable energies. Therefore, improving energy storage materials performance metrics is imperative. In the past two decades, radiation has emerged as a new means to modify functionalities in energy storage materials. There exists a common misconception that radiation with energetic ions and electrons will always cause radiation damage to target materials, which might potentially prevent its applications in electrochemical energy storage systems. But in this review, we summarize recent progress in radiation effects on materials for electrochemical energy storage systems to show that radiation can have both beneficial and detrimental effects on various types of energy materials. Prior work suggests that fundamental understanding toward the energy loss mechanisms that govern the resulting microstructure, defect generation, interfacial properties, mechanical properties, and eventual electrochemical properties is critical. Here, we discuss radiation effects in the following categories: (1) defect engineering, (2) interface engineering, (3) radiation-induced degradation, and (4) radiation-assisted synthesis. We analyze the significant trends and provide our perspectives and outlook on current research and future directions in research seeking to harness radiation as a method for enhancing the synthesis and performance of battery materials.

25 ENERGY STORAGE↗
DOE OSTI2023

Machine learning for detection of 3D features using sparse x-ray tomographic reconstruction

In many inertial confinement fusion (ICF) experiments, the neutron yield and other parameters cannot be completely accounted for with one and two dimensional models. This discrepancy suggests that there are three dimensional effects that may be significant. Sources of these effects include defects in the shells and defects in shell interfaces, the fill tube of the capsule, and the joint feature in double shell targets. Due to their ability to penetrate materials, x rays are used to capture the internal structure of objects. Methods such as computational tomography use x-ray radiographs from hundreds of projections, in order to reconstruct a three dimensional model of the object. In experimental environments, such as the National Ignition Facility and Omega-60, the availability of these views is scarce, and in many cases only consists of a single line of sight. Mathematical reconstruction of a 3D object from sparse views is an ill-posed inverse problem. These types of problems are typically solved by utilizing prior information. Neural networks have been used for the task of 3D reconstruction as they are capable of encoding and leveraging this prior information. We utilize half a dozen, different convolutional neural networks to produce different 3D representations of ICF implosions from the experimental data. Deep supervision is utilized to train a neural network to produce high-resolution reconstructions. These representations are used to track 3D features of the capsules, such as the ablator, inner shell, and the joint between shell hemispheres. Machine learning, supplemented by different priors, is a promising method for 3D reconstructions in ICF and x-ray radiography, in general.

Wolfe, Bradley T. (ORCID:0000000268301614)↗
DOE OSTI2021

Interface pinning causes the hysteresis of the hydride transformation in binary metal hydrides

Hydriding and dehydriding transitions in bulk and nanocrystalline binary metal hydrides were studied using the Pd-H model system by measuring pressure-composition isotherms with in situ x-ray diffractometry. Nanocrystalline Pd showed a smaller pressure hysteresis, solvus hysteresis, and hysteresis in lattice parameter, compared to bulk Pd. The time-dependence of pressure equilibration was measured after dosing with aliquots of hydrogen, giving equilibration times that were much faster in the single-phase regions than in the two-phase plateaus. In the broad two-phase plateaus, the pressure relaxations were exponential functions of time. An explanation of hysteresis is developed that is based on a dissipative potential barrier that impedes the motion of the interface due to interactions between lattice defects and the two-phase interface. The exponential pressure relaxations and hysteresis are consistent for this mechanism. For a simple model of the pinning potential, the potential barrier maximum is an order of magnitude less than typical grain boundary energies. These pinning effects are substantially different in the nanocrystalline Pd, suggesting differences in the hydriding mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Disassembly of Capsules after Irradiation of Prototype Metal and Nanocomposite Specimens in the High Flux Isotope Reactor

This report summarizes the disassembly, thermometry (TM) analysis, and future post-irradiation examination of irradiation capsules that contain nanodispersion-strengthened materials for the improved neutron irradiation resistance of fuel cladding and reactor core materials. All six capsules were successfully disassembled, and all TM was shipped to the Low Activation Materials Development and Analysis Laboratory for further analysis. The results of this project will support the development of new radiation-resistant materials by helping researchers understand the mechanism of defect evolution at interfaces in nanodispersion-strengthened materials.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Space Telescope performance and verification

The verification philosophy for the Space Telescope (ST) has evolved from years of experience with multispacecraft programs modified by the new factors introduced by the Space Transportation System. At the systems level of test, the ST will undergo joint qualification/acceptance tests with environment simulation using Lockheed's large spacecraft test facilities. These tests continue the process of detecting workmanship defects and module interface incompatibilities. The test program culminates in an 'all up' ST environmental test verification program resulting in a 'ready to launch' ST.

Wright, W. F.↗
NASA NTRS1992

Spatiotemporal chaos near the onset of cellular growth during thin-film solidification of a binary alloy

Thin-film solidification experiments with a succinonitrile-acetone alloy are used to observe the long time-scale dynamics of cellular crystal growth at growth rates only slightly above the critical value VC = Vc(lambda sub c) for the onset of morphological instability. Under these conditions only very small amplitude cells are observed with wavelengths near the value predicted by linear stability theory lambda = lambda sub c. At long times, microstructures with wavelengths significantly finer than lambda suc c form by nucleation at defects across the interface. These interfaces do not have a unique microstructure, but seem to exhibit spatiotemporal chaos on a long time scale caused by the continual birth and death of cells by tip splitting and cell annihilation in grooves.

Lee, J. T. C.↗
NASA NTRS2017

Rhombohedral Super Hetero Epitaxy of Cubic SiGe on Trigonal c-plane Sapphire

New rhombohedral super-hetero-epitaxy technology was developed at NASA. This epitaxy technology enables the growth of unprecedented cubic-trigonal hybrid single crystal structures with lattice match on sapphire (Al2O3) substrates, hence with little strain and very few defects at the interface.

Choi, Sang H.↗
DOE OSTI2024

Molecular-Resolution Electron Imaging of Defects and Dynamics at the Ice-Water Interface

Water crystallization into hexagonal ice (type I h ) is one of the most critical processes relevant to the Earth’s environment and human activities. However, despite recent breakthroughs in imaging non-equilibrium condensed ice structures, the ice-water interface has never been imaged at a molecular resolution. This is primarily due to the low stability of the hydrogen bonds in ice under high-resolution microscopy conditions and a lack of methods to prepare compatible samples. Here, this presentation describes the first molecular-resolution imaging of ice crystallized from liquid water and the ice-water interface using high-resolution transmission electron microscopy (HRTEM). By encapsulating deionized (DI) water between two amorphous carbon (a-C) TEM grids and subsequently freezing it with liquid N 2 on a cryo sample stage, we generated two types of ice: non-equilibrium, condensed ice from the atmosphere and encapsulated ice from the DI water (Fig. 1A). Condensed ice usually shows irregular, spherulitic shapes (Fig. 1B). Selected area electron diffraction (SAED) shows that they are a mixture of cubic and hexagonal crystals (Fig. 1C). On the contrary, encapsulated ice forms thin films that contain large-area single-crystalline regions of hexagonal ice oriented along the [0001] zone axis (Fig. 1D). Differential electron energy-loss spectroscopy (EELS) confirmed the high purity of the encapsulated ice free from organic contaminations that are common in other encapsulation methods for HRTEM such as graphene liquid cells. These single-crystalline areas are robust under the electron beam up to ~100 e/Å 2 s. Aberration-corrected HRTEM imaging in these areas achieved a line resolution of ~1.3 Å (Fig. 1E and F). This platform allows us to study near-equilibrium ice structures and dynamics at an unprecedented spatial resolution (Fig. 2). For example, we discovered subdomain-rich regions near the defective crystal edges despite the structure appearing single-crystalline according to diffraction criteria. These subdomains connect via low-angle grain boundaries with flat energy landscapes as a function of tilt angles (according to simulations), showing the high tolerance of ice to defect structures. When we tuned the sample temperature and electron flux rate, we observed radiolysis-controlled bubble generation and dissolution in ice single crystals near a steady state of bubble dynamics. Furthermore, rich beam-induced melting and recrystallization dynamics were observed at the ice-water interface with lattice resolution. These data represent the first observation of the ice-water phase transformation at the sub-nanometer level. In summary, the methods developed in this work enabled molecular-resolution observations of ice and the ice-water interface and shed light on the microstructures and phase transformation pathways. Finer control on the temperature, electron irradiation profile, and imaging detector could eventually lead to real-time observation of ice nucleation in water and address long-standing questions in the nucleation pathways.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Suppressing Phase Segregation and Improving Stability in Mixed-Halide Perovskites through Spinel Oxide-Directed Epitaxy

Mixed-cation mixed-halide perovskite compositions are essential for achieving the required bandgaps for high-efficiency multijunction photovoltaics, yet their stability remains limited by interfacial defects, phase segregation, and degradation. Here, we introduce spinel oxides as a new family of lattice-matched substrates that enable crystalline, phase-pure, compositionally-uniform, bromide-rich perovskite film growth. The effect of spinel oxides is two-fold: reducing defects at the bottom interface by templating film growth and inducing beneficial compressive strain through mismatch-dependent substrate-perovskite lattice coupling. Spinel oxide substrates facilitate growth of highly crystalline films and eliminate detrimental secondary phases across thicknesses. Using grazing incidence X-ray diffraction, X-ray fluorescence, cathodoluminescence–scanning electron microscopy, cryogenic photoluminescence, and density functional theory, we reveal that Mg-halide bonds at the bottom interface induce lattice mismatch-dependent compressive strain that suppresses halide segregation and further reduces defect formation. In addition, films grown on spinel oxides maintain over 87% of the perovskite phase after 12 h under 100% relative humidity, as monitored by in situ grazing incidence wide-angle X-ray scattering (GIWAXS), compared to less than 70% for control samples. This work extends lattice matching from vapor-deposited epitaxial semiconductors to solution-processed halide perovskites to establish a broadly applicable strategy for defect suppression, phase homogenization, and long-term stability. Based on the fundamental science explored here, we set the stage for the development of lattice-matched spinel oxide charge transport layers to be integrated into perovskite solar cells and other optoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The criteria in above-bandgap photo-irradiation in molecular beam epitaxy growth of heterostructure of dissimilar growth temperature

Above-bandgap photo-irradiation is known to improve the low temperature growth of II-VI semiconductors, but the trade-offs in the substrate temperature and light source power density are not well known. We investigated these effects on the growth of ZnSe epilayers on GaAs. Here, we find that the above-bandgap photo-irradiation can improve the ZnSe epilayer without substantially negatively impacting the underlying GaAs epilayer only if the laser energy is below a threshold intensity. When the threshold is exceeded, the growth rate drops, the optical properties of ZnSe layer deteriorate and interface intermixing is enhanced. Together, cross-sectional transmission electron microscopy, energy dispersive spectroscopy and photoluminescence results suggest that photo-irradiation at moderate to high laser energies produces a trade-off in interface intermixing and planar defect formation. Most importantly, the damage produced by high laser energies does not start at the interface but instead in the bulk. Further flexibility for selecting the temperature and photo-irradiation intensities could be realized by turning on the laser irradiation after the ZnSe growth has been initiated, limiting the potential intermixing at the interface.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Janus on the brane

We present a non-supersymmetric deformation of probe branes describing conformal defects of codimension two in AdS/CFT. The worldvolume of the probe branes is deformed from AdS p × S 1 embedded in an AdS p+2 × M D–p–2 background to an embedding of Janus form, which uses an AdS p–1 slicing of AdS p and in which the brane bends along the slicing coordinate. In field theory terms this realizes conformal interfaces on codimension-two defects. We discuss these "Janus on the brane" solutions for AdS 3 × S 1 D3-branes in the AdS 5 × S 5 solution of Type IIB, realizing interfaces on surface defects in N = 4 SYM, and show that similar solutions exist for probe branes in AdS p+2 × S 9–p vacua of M-theory and in the AdS 6 × S 4 solution of massive Type IIA.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Microstructure‐Dependent Sodium Storage Mechanisms in Hard Carbon Anodes

Sustainable energy storage is essential to support the transition to renewables and meet the increasing demand for energy. Sodium‐ion batteries (NIBs) are attractive for grid‐scale energy storage due to the abundance and low cost of sodium, sustainability of other battery components, and electrochemical performance. Hard carbon (HC) is a leading anode material for NIBs, but its complex microstructure complicates the understanding of sodium storage mechanisms. Using X‐ray total scattering and density functional theory calculations, this study clarifies how HC's microstructural variations influence sodium storage across the slope (high potential) and plateau (low potential) regions of the potential capacity curve. In the slope region, sodium initially adsorbs at high‐binding energy defect sites and subsequently intercalates between graphene layers, adsorbing at low‐binding energy defect sites, correlating with different slopes observed during initial sodiation. Initial irreversibility arises from sodium trapping at surface defects and solid electrolyte interface formation. In the plateau region, sodium simultaneously intercalates and fills pores, influenced by pore size, interlayer spacing, and defect concentration. HCs with larger pore sizes form larger sodium clusters. In conclusion, the proposed mechanism underscores the role of microstructure engineering in enhancing HC performance and advancing NIBs for grid‐scale energy storage.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Defect Generation and Evolution in Irradiated Epitaxial Films and Heterostructures of Fe 3 O 4 and Cr 2 O 3

Abstract The functionality of nuclear structural materials, sensors, and microelectronics in harsh environments such as radiation relies on understanding defect generation and evolution processes in oxide layers. The initial radiation response of epitaxial thin films of Fe 3 O 4 (111), Cr 2 O 3 (0001), and Fe 3 O 4 (111)/Cr 2 O 3 (0001) heterostructures deposited on Al 2 O 3 (0001) by oxygen‐assisted molecular beam epitaxy and irradiated with 200 keV He + is characterized. X‐ray diffraction and X‐ray absorption near edge spectroscopy showed that the Cr 2 O 3 layers underwent significant lattice expansion and disordering under irradiation, whereas the Fe 3 O 4 layers do not exhibit noticeable changes. In contrast, positron annihilation spectroscopy revealed an evolution of cation vacancy point defects in the Fe 3 O 4 layers into larger vacancy clusters with increasing irradiation, while the cation vacancies in Cr 2 O 3 remained primarily as single vacancies and small clusters. The results suggest that the Fe 3 O 4 lattice can utilize the free volume of the larger vacancy clusters to relax but the small vacancies in the Cr 2 O 3 lattice do not facilitate relaxation. Comparing defect concentrations in the single layer films versus the heterostructure suggests that point defects may cross the interface from Fe 3 O 4 into Cr 2 O 3 . Together, these results enhance the understanding of the initial defect evolution mechanisms in oxide layers in harsh irradiation environments.

36 MATERIALS SCIENCE↗
DOE OSTI2021

FY21 burst activities with coated Zircaloy-4 under accident conditions

This report summarizes the results of Advanced Fuels Campaign (AFC) accident-tolerant fuel (ATF) burst activities. Nuclear service grade Zry-4 was procured and coated with a 7-micron thick Cr coating. The coating quality was investigated, and there were several defects at the Cr/Zry-4 interface due to the surface roughness of the as received Zry-4 tubing. To provide insight into the effect of coating defects on the cladding performance under accident scenarios, the unirradiated uncoated and coated material was tested under loss of coolant accident (LOCA) and pellet cladding mechanical interaction (PCMI) reactivity insertion accident (RIA) conditions. The defected coating appeared to have no impact on the cladding performance under these scenarios when compared to the as-received cladding material.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1982

Improved Model for MOS Breakdown

With an improved model, accelerated high-field tests can be used to predict gate-oxide breakdown in metal-oxide-semi-conductor (MOS) structures. Principal mechanism in MOS breakdown is mobile-ion emission from metal/oxide interface, which occurs during application of positive gate-bias field. Breakdown is related to clustering of emitted ions at localized defect sites in oxide/silicon interface. Using new model to interpret data, tests that normally take several weeks at low fields to accumulate sufficient statistics can be completed in only a few hours at high fields.

Li, S. P.↗
DOE OSTI2020

Quantifying leakage fields at ionic grain boundaries using off-axis electron holography

The electrical properties of interfaces in semiconductors and ionic conductors are immensely important in a wide range of applications. Electron holography is ideally suited for the direct measurement of the electrostatic potential of such interfaces. A key challenge with this approach is the contribution of the leakage field from the sample to the observed electron phase shift. This leakage field cannot be a priori independently determined and can cause an overestimation of the phase shift. In this work, we use finite element simulations to compute the three-dimensional electrostatic potential in the vicinity of an interface associated with a given interfacial charge density distribution. We then evaluate the predicted phase shift and demonstrate that the leakage field strongly affects the recovery of the projected interface potential. From the difference between the true potential and uncorrected, recovered potential, we propose a method to correct for this effect. We then demonstrate the application of this methodology to the analysis of experimental off-axis electron holography data acquired from the grain boundaries in lightly doped ceria.

36 MATERIALS SCIENCE↗