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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Neutral Atomic Beam Techniques for Diagnosis of Edge and Scrape-Off Layer Plasmas (2017-2019) [and subsequently titled] Neutral Atomic Beam Techniques for Diagnosis of Interior and Scrape-Off Layer Plasmas (2019-2022) (Final Report)

This is the Final Technical Report for the DOE Measurement Innovation grant DE-SC0017998 titled Neutral Atomic Beam Techniques for Diagnosis of Edge and Scrape-Off Layer Plasmas (2017-2019) and subsequently titled Neutral Atomic Beam Techniques for Diagnosis of Interior and Scrape-Off Layer Plasmas (2019-2022). The grant was funded by the Office of Fusion Energy Sciences (FES) for the period 1 September 2017 – 31 May 2022. Work performed through the grant has resulted in diagnostic innovations and new measurement capabilities that could improve understanding of magnetic equilibrium, edge localized modes in tokamaks, and bootstrap and Pfirsch-Schlüter currents in stellarators. We have performed simulations of a novel non-hydrogen beam-based diagnostic that would determine a local value (in the plasma) of the poloidal flux function by measuring the toroidal angle of the beam particles' velocity at a detector external to the plasma. The approach is similar to that of a Heavy Ion Beam Probe (HIBP), but would be able to operate with a smaller, more economical detection systems and, in doing so, may enable substantial extension of scenarios in which beam-based diagnostics are deployed. Key results include: Identification of the neutral and singly charged atoms that are most appropriate for use in the beam based diagnostic and the ionization cross-sections that are important for studying the plasma edge of a large device; Development of a promising geometry for operation in which the beam is injected horizontally near the torus midplane; Implementation of simulations using banana orbit trajectories of secondary beam ions to access plasma regions that are commonly in-accessible to an HIBP diagnostic, including sample volumes near the X-point of a diverted tokamak; Assessment of the ability of the diagnostic concept (originally developed under the assumption of, and reliant on, symmetry) to work in stellarators by performing simulations with both quasi-symmetric fields and non-quasi-symmetric fields; Measurement of noise levels with a prototype detector on a stellarator and exploration of techniques to minimize effects of noise on a diagnostic.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

The effect of varying powder feedstock chemistry and printing atmosphere on the microstructure of additively manufactured nickel-based ODS alloys: Role on stabilization of cellular structures vs. oxide dispersion formation

Nickel-based alloys have a wide variety of structural applications due to their high corrosion resistance and mechanical strength which depend on solid solution strengthening, or the formation of oxides and/or intermetallic precipitation for their properties. In this study, the microstructure of six Ni–Cr–Y–Ti–Al powder batches designed for the production of oxide dispersion strengthened nickel were compared. These batches varied in chemistry and atomization technique used which included Gas Atomization Reactive Synthesis (GARS). The batches of powder were then consolidated via Additive Manufacturing (AM) Powder Bed Fusion using Laser Beam (PBF-LB) and characterized via transmission electron microscopy to elucidate the influence of powder feedstock (i.e. synthesis methodology and chemistry) on the PBF-LB microstructure. The study investigates (i) how the amount of yttrium and titanium additions in the powder feedstock and the addition of oxygen during the processing (through GARS) affect the microstructure of the powder itself and the AM printed microstructure, and (ii) how the control of oxygen addition in the printing atmosphere during the PBF-LB printing process itself is another important parameter for achieving the formation of the wanted oxide dispersion versus the stabilization of the cellular structure (often observed in AM processed alloys). Microstructural characterization of both powder particles and additively manufactured nickel alloys in this study provide important insights into the movement of yttrium within the material upon solidification, particularly along cell boundaries, and how yttrium behaves depending on alloy chemistry. When a threshold of yttrium content is reached within the system, yttrium consistently reacts to form an intermetallic along cell boundaries instead of forming oxide nanoparticles.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Exploring the structural uniformity and integrity of protonic ceramic thin film electrolyte using wet powder spraying

Thin protonic ceramic electrolyte contributes to lower ohmic resistance and enhances electrochemical performance of protonic ceramic electrochemical cells. However, manufacturing of large-scale thin electrolyte remains a challenge. Wet powder spraying is an attractive technique to deposit <10 µm thin electrolyte when advanced atomizing techniques and optimized spraying process are integrated. Here ultrasonic atomization is integrated in the wet powder spray technique to reduce the thickness of electrolyte. Moreover, a parametric study is conducted to optimize the wet powder spray process to deposit uniform and crack-free electrolyte film. It is illustrated that tuning of solid loading rates and spray passes can affect the morphology of the as-sprayed electrolyte film, enabling the structural compactness of the sintered electrolyte layer. To maintain chemical stability of the electrolyte layer during sintering, effect of sintering temperature is further investigated to produce a physically thin, structurally dense, and chemically homogeneous electrolyte layer. The protonic ceramic electrochemical cells fabricated with optimized spraying and sintering parameters demonstrate excellent performance under both fuel cell and electrolysis modes. In addition, the cells exhibit remarkable structural integrity during redox and long-term stability tests.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Photothermal alternative to device fabrication using atomic precision advanced manufacturing techniques

The attachment of dopant precursor molecules to depassivated areas of hydrogen-terminated silicon templated with a scanning tunneling microscope (STM) has been used to create electronic devices with sub-nanometer precision, typically for quantum physics demonstrations, and to dope silicon past the solid-solubility limit, with potential applications in microelectronics and plasmonics. However, this process, which we call atomic precision advanced manufacturing (APAM), currently lacks the throughput required to develop sophisticated applications because there is no proven scalable hydrogen lithography pathway. Here, we demonstrate and characterize an APAM device workflow where STM lithography has been replaced with photolithography. An ultraviolet laser is shown to locally heat silicon controllably above the temperature required for hydrogen depassivation. STM images indicate a narrow range of laser energy density where hydrogen has been depassivated, and the surface remains well-ordered. A model for photothermal heating of silicon predicts a local temperature which is consistent with atomic-scale STM images of the photo-patterned regions. Finally, a simple device made by exposing photo-depassivated silicon to phosphine is found to have a carrier density and mobility similar to that produced by similar devices patterned by STM.

42 ENGINEERING↗
DOE OSTI2021

Assessment of Local Observation of Atomic Ordering in Alloys via the Radial Distribution Function: A Computational and Experimental Approach

As a powerful analytical technique, atom probe tomography (APT) has the capacity to acquire the spatial distribution of millions of atoms from a complex sample. However, extracting information at the Ångstrom-scale on atomic ordering remains a challenge due to the limits of the APT experiment and data analysis algorithms. The development of new computational tools enable visualization of the data and aid understanding of the physical phenomena such as disorder of complex crystalline structures. Here, we report progress towards this goal using two steps. We describe a computational approach to evaluate atomic ordering in the crystal structure by generating radial distribution functions (RDF). Atomic ordering is rendered as the Fractional Cumulative Radial Distribution Function (FCRDF) which allows for greater visibility of local compositions at short range in the structure. Further, we accommodate in the analysis additional parameters such as uncertainty in the atomic coordinates and the atomic abundance to ascertain short-range ordering in APT data sets. We applied the FCRDF analysis to synthetic and experimental APT data sets for Ni 3 Al. The ability to observe a signal of atomic ordering consistent with the known L1 2 crystal structure is heavily dependent on spatial uncertainty, irrespective of abundance. Detection of atomic ordering is subject to an upper limit of spatial uncertainty of atoms described with Gaussian distributions with a standard deviation of 1.3 Å. The FCRDF analysis was also applied to the APT data set for a six-component alloy, Al 1.3 CoCrCuFeNi. In this case, we are currently able to visualize elemental segregation at the nanoscale, though unambiguous identification of atomic ordering at the Ångstrom (nearest-neighbor) scale remains a goal.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Imaging beyond the surface region: Probing hidden materials via atomic force microscopy

Probing material properties at surfaces down to the single-particle scale of atoms and molecules has been achieved, but high-resolution subsurface imaging remains a nanometrology challenge due to electromagnetic and acoustic dispersion and diffraction. The atomically sharp probe used in scanning probe microscopy (SPM) has broken these limits at surfaces. Subsurface imaging is possible under certain physical, chemical, electrical, and thermal gradients present in the material. Of all the SPM techniques, atomic force microscopy has entertained unique opportunities for nondestructive and label-free measurements. Here, we explore the physics of the subsurface imaging problem and the emerging solutions that offer exceptional potential for visualization. We discuss materials science, electronics, biology, polymer and composite sciences, and emerging quantum sensing and quantum bio-imaging applications. The perspectives and prospects of subsurface techniques are presented to stimulate further work toward enabling noninvasive high spatial and spectral resolution investigation of materials including meta- and quantum materials.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Franck-Condon Tuning of Optical Cycling Centers by Organic Functionalization

Laser induced electronic excitations that spontaneously emit photons and decay directly to the initial ground state (“optical cycling transitions”) are used in quantum information and precision measurement for state initialization and readout. To extend this primarily atomic technique to large, organic compounds, we theoretically investigate optical cycling of alkaline earth phenoxides and their functionalized derivatives. We find that optical cycle leakage due to wave function mismatch is low in these species, and can be further suppressed by using chemical substitution to boost the electron-withdrawing strength of the aromatic molecular ligand through resonance and induction effects. This provides a straightforward way to use chemical functional groups to construct optical cycling moieties for laser cooling, state preparation, and quantum measurement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Effect of Molecular Weight on the Morphology of a Polymer Semiconductor–Thermoplastic Elastomer Blend

Abstract Polymer semiconductors (PSCs) are essential active materials in mechanically stretchable electronic devices. However, many exhibit low fracture strain due to their rigid chain conformation and the presence of large crystalline domains. Here, a PSC/elastomer blend, poly[((2,6‐bis(thiophen‐2‐yl)‐3,7‐bis(9‐octylnonadecyl)thieno[3,2‐b]thieno[2′,3′:4,5]thieno[2,3‐d]thiophene)‐5,5′‐diyl)(2,5‐bis(8‐octyloctadecyl)‐3,6‐di(thiophen‐2‐yl)pyrrolo[3,4‐c]pyrrole‐1,4‐dione)‐5,5′‐diyl]] (P2TDPP2TFT4) and polystyrene‐ block ‐poly(ethylene‐ran‐butylene)‐ block ‐polystyrene (SEBS) are systematically investigated. Specifically, the effects of molecular weight of both SEBS and P2TDPP2TFT4 on the resulting blend morphology, mechanical, and electrical properties are explored. In addition to commonly used techniques, atomic force microscopy‐based nanomechanical images are used to provide additional insights into the blend film morphology. Opposing trends in SEBS‐induced aggregation are observed for the different P2TDPP2TFT4 molecular weights upon increasing the SEBS molecular weight from 87 to 276 kDa. Furthermore, these trends are seen in device performance trends for both molecular weights of P2TDPP2TFT4. SEBS molecular weight also has a substantial influence on the mesoscale phase separation. Strain at fracture increases dramatically upon blending, reaching a maximum value of 640% ± 20% in the blended films measured with film‐on‐water method. These results highlight the importance of molecular weight for electronic devices. In addition, this study provides valuable insights into appropriate polymer selections for stretchable semiconducting thin films that simultaneously possess excellent mechanical and electrical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Improvement of interfacial adhesion of unidirectional textile grade carbon fiber (TCF) with unsized, epoxy and urethane sizing reinforced in thermoset urethane composites

This work considers a unique wide tow (450k filaments) form of low-cost carbon fiber intended for non-aerospace applications. TCF is currently produced in epoxy and urethane sizing, and there is a need to understand its resulting composite properties. In this work, the interfacial adhesion of sized TCF reinforced in thermoset urethane (TSU) composites are examined through the surface, thermal and mechanical characterization techniques. Atomic force microscopy (AFM) results showed an increase in surface roughness for urethane (276%) and epoxy sized (78%) versus unsized TCF. XPS results showed 531% increase in O in epoxy sized TCF and 250% N content in urethane sized TCF compared to unsized TCF. The surface energy of epoxy and urethane sized TCF is enhanced by 78% and 96%, respectively compared to unsized TCF. The storage modulus showed improvement for urethane (23%) and epoxy (21%) sized than unsized TCF-TSU composites. The flexural, interlaminar shear strength (ILSS), and impact properties of urethane sized TCF increase by 24%, 50%, and 273%, respectively, than unsized TCF. The results demonstrate that the surface and thermal properties correlate with the mechanical properties of TCF-TSU composites and sizing enhances the wettability of the composites.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Accurately constituting robust interfaces for high-performance high-energy lithium metal batteries

High-energy lithium metal batteries (LMBs) have received ever-increasing interest. Among them, coupling lithium metal (Li) with nickel-rich material, LiNi x Mn y Co z O 2 (NMCs, x ≥ 0.6, x + y + z = 1), is promising because Li anodes enable an extremely high capacity (∼3860 mA h g −1 ) and the lowest redox potential (−3.04 V vs. standard hydrogen electrode), while NMCs can achieve a much higher capacity of ∼200 mA h g −1 and lower cost than those of LiCoO 2 . However, the resultant Li‖NMC cells have been hindered from commercialization due to a series of challenges related to the interface stability of both Li anodes and NMC cathodes. Specifically, Li anodes suffer from Li dendritic growth and the formation of solid electrolyte interphase (SEI), while NMC cathodes suffer from the formation of cathode electrolyte interphase (CEI) and other interface-related issues, including transition metal dissolution, oxygen release, cracking, and so on. To tackle these issues, recently, two sister techniques, atomic and molecular layer deposition (ALD and MLD), have emerged and exhibit tremendous capabilities to accurately constitute robust interfaces to achieve high-performance Li‖NMC LMBs. They can uniquely develop uniform and conformal films as surface coatings of LMBs in a precisely controllable mode at the atomic/molecular level, while proceeding with film deposition at low temperatures (e.g., ≤250 °C). In this Feature Article, we review the latest research progress in developing novel surface coatings via ALD and MLD for Li‖NMC LMBs and discuss outcomes for pursuing high performance.

25 ENERGY STORAGE↗
DOE OSTI2024

Atomic Precision Processing of Two-Dimensional Materials for Next-Generation Microelectronics

The growth of the information era economy is driving the pursuit of advanced materials for microelectronics, spurred by exploration into “Beyond CMOS” and “More than Moore” paradigms. Atomically thin 2D materials, such as transition metal dichalcogenides (TMDCs), show great potential for next-generation microelectronics due to their properties and defect engineering capabilities. This perspective delves into atomic precision processing (APP) techniques like atomic layer deposition (ALD), epitaxy, atomic layer etching (ALE), and atomic precision advanced manufacturing (APAM) for the fabrication and modification of 2D materials, essential for future semiconductor devices. Additive APP methods like ALD and epitaxy provide precise control over composition, crystallinity, and thickness at the atomic scale, facilitating high-performance device integration. Subtractive APP techniques, such as ALE, focus on atomic-scale etching control for 2D material functionality and manufacturing. In APAM, modification techniques aim at atomic-scale defect control, offering tailored device functions and improved performance. Achieving optimal performance and energy efficiency in 2D material-based microelectronics requires a comprehensive approach encompassing fundamental understanding, process modeling, and high-throughput metrology. Finally, the outlook for APP in 2D materials is promising, with ongoing developments poised to impact manufacturing and fundamental materials science. Integration with advanced metrology and codesign frameworks will accelerate the realization of next-generation microelectronics enabled by 2D materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Combining Experimental and Theoretical Techniques to Gain an Atomic Level Understanding of the Defect Binding Mechanism in Hard Carbon Anodes for Sodium Ion Batteries

Sodium ion batteries (NIBs) are an attractive alternative to lithium–ion batteries in applications that require large–scale energy storage due to sodium's high natural abundance and low cost. Hard carbon (HC) is the most promising anode material for NIBs; however, there is a knowledge gap in the understanding of the sodium binding mechanism that prevents a rational design of HC. This study tunes sucrose–derived HC via synthesis temperature then evaluates the structural, physical, and electrochemical properties. Neutron total scattering is used to generate structural models by fitting pair distribution functions (PDF) with a combination of molecular dynamics and reverse Monte Carlo methods. From this model, the number and type of structural features are identified, quantified, and correlated to the galvanostatic charge/discharge. A method of PDF “fingerprinting” binding sites using Na probe atoms is developed and analyzing these PDFs reveals an atomistic view of ion binding sites responsible for “defect” storage mechanisms. Combining these techniques results in an atomic–level study that provides a big picture of the Na–binding mechanism in NIBs, which allows for more precise tuning of the structure–property relationships in the future. Finally, the methodologies developed will also enable new strategies for the analysis of amorphous functional materials.

25 ENERGY STORAGE↗
DOE OSTI2020

Atomic force microscopy: Emerging illuminated and operando techniques for solar fuel research

Integrated photoelectrochemical devices rely on the synergy between components to efficiently generate sustainable fuels from sunlight. The micro- and/or nanoscale characteristics of the components and their interfaces often control critical processes of the device, such as charge-carrier generation, electron and ion transport, surface potentials, and electrocatalysis. Understanding the spatial properties and structure–property relationships of these components can provide insight into designing scalable and efficient solar fuel components and systems. These processes can be probed ex situ or in situ with nanometer-scale spatial resolution using emerging scanning-probe techniques based on atomic force microscopy (AFM). In this Perspective, we summarize recent developments of AFM-based techniques relevant to solar fuel research. We review recent progress in AFM for (1) steady-state and dynamic light-induced surface photovoltage measurements; (2) nanoelectrical conductive measurements to resolve charge-carrier heterogeneity and junction energetics; (3) operando investigations of morphological changes, as well as surface electrochemical potentials, currents, and photovoltages in liquids. Opportunities for research covered here include: (1) control of ambient conditions for performing AFM measurements; (2) in situ visualization of corrosion and morphological evolution of electrodes; (3) operando AFM techniques to allow nanoscale mapping of local catalytic activities and photo-induced currents and potentials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Direct identification of Ac and No molecules with an atom-at-a-time technique

The periodic table provides an intuitive framework for understanding chemical properties. However, its traditional patterns may break down for the heaviest elements occupying the bottom of the chart. Here, the large nuclei of actinides (Z > 88) and superheavy elements (Z ≥ 104) give rise to relativistic effects that are expected to substantially alter their chemical behaviours, potentially indicating that we have reached the end of a predictive periodic table. Relativistic effects have already been cited for the unusual chemistry of the actinides compared with those of their lanthanide counterparts. Unfortunately, it is difficult to understand the full impact of relativistic effects, as research on the later actinides and superheavy elements is scarce. Beyond fermium (Z = 100), elements need to be produced and studied one atom at a time, using accelerated ion beams and state-of-the-art experimental approaches. So far, no experiments have been capable of directly identifying produced molecular species. Here ions of actinium (Ac, Z = 89) and nobelium (No, Z = 102) were synthesized through nuclear reactions at the 88-Inch Cyclotron facility at Lawrence Berkeley National Laboratory and then exposed to trace amounts of H 2 O and N 2 . The produced molecular species were directly identified by measuring their mass-to-charge ratios using FIONA (For the Identification Of Nuclide A). These results mark the first, to our knowledge, direct identification of heavy-element molecular species using an atom-at-a-time technique and highlight the importance of such identifications in future superheavy-element chemistry experiments to deepen understanding of their chemical properties.

Pore, Jennifer L. [Lawrence Berkeley National Labo↗
DOE OSTI2024

Orientational analysis of atomic pair correlations in nanocrystalline indium oxide thin films

The application of grazing-incidence total X-ray scattering (GITXS) for pair distribution function (PDF) analysis using >50 keV X-rays from synchrotron light sources has created new opportunities for structural characterization of supported thin films with high resolution. Compared with grazing-incidence wide-angle X-ray scattering, which is only useful for highly ordered materials, GITXS/PDFs expand such analysis to largely disordered or nanostructured materials by examining the atomic pair correlations dependent on the direction relative to the surface of the supporting substrate. A characterization of nanocrystalline In 2 O 3 -derived thin films is presented here with in-plane-isotropic and out-of-plane-anisotropic orientational ordering of the atomic structure, each synthesized using different techniques. The atomic orientations of such films are known to vary based on the synthetic conditions. Here, an azimuthal orientational analysis of these films using GITXS with a single incident angle is shown to resolve the markedly different orientations of the atomic structures with respect to the planar support and the different degrees of long-range order, and hence, the terminal surface chemistries. It is anticipated that orientational analysis of GITXS/PDF data will offer opportunities to extend structural analyses of thin films by providing a means to qualitatively determine the major atomic orientation within nanocrystalline and, eventually, non-crystalline films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Disentangling Coexisting Structural Order Through Phase Lock-In Analysis of Atomic-Resolution STEM Data

As a real-space technique, atomic-resolution STEM imaging contains both amplitude and geometric phase information about structural order in materials, with the latter encoding important information about local variations and heterogeneities present in crystalline lattices. Such phase information can be extracted using geometric phase analysis (GPA), a method which has generally focused on spatially mapping elastic strain. Here we demonstrate an alternative phase demodulation technique and its application to reveal complex structural phenomena in correlated quantum materials. As with other methods of image phase analysis, the phase lock-in approach can be implemented to extract detailed information about structural order and disorder, including dislocations and compound defects in crystals. Extending the application of this phase analysis to Fourier components that encode periodic modulations of the crystalline lattice, such as superlattice or secondary frequency peaks, we extract the behavior of multiple distinct order parameters within the same image, yielding insights into not only the crystalline heterogeneity but also subtle emergent order parameters such as antipolar displacements. When applied to atomic-resolution images spanning large (~0.5 × 0.5 μm 2 ) fields of view, this approach enables vivid visualizations of the spatial interplay between various structural orders in novel materials.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Photothermal alternative to device fabrication using atomic precision advanced manufacturing techniques

The attachment of dopant precursor molecules to depassivated areas of hydrogen-terminated silicon templated with a scanning tunneling microscope (STM) has been used to create electronic devices with subnanometer precision, typically for quantum physics experiments. This process, which we call atomic precision advanced manufacturing (APAM), dopes silicon beyond the solid-solubility limit and produces electrical and optical characteristics that may also be useful for microelectronic and plasmonic applications. However, scanned probe lithography lacks the throughput required to develop more sophisticated applications. In this work, we demonstrate and characterize an APAM device workflow where scanned probe lithography of the atomic layer resist has been replaced by photolithography. An ultraviolet laser is shown to locally and controllably heat silicon above the temperature required for hydrogen depassivation on a nanosecond timescale, a process resistant to under- and overexposure. STM images indicate a narrow range of energy density where the surface is both depassivated and undamaged. Modeling that accounts for photothermal heating and the subsequent hydrogen desorption kinetics suggests that the silicon surface temperatures reached in our patterning process exceed those required for hydrogen removal in temperature-programmed desorption experiments. A phosphorus-doped van der Pauw structure made by sequentially photodepassivating a predefined area and then exposing it to phosphine is found to have a similar mobility and higher carrier density compared with devices patterned by STM. Lastly, it is also demonstrated that photodepassivation and precursor exposure steps may be performed concomitantly, a potential route to enabling APAM outside of ultrahigh vacuum.

nanoscale devices↗