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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Selective Antisite Defect Formation in WS 2 Monolayers via Reactive Growth on Dilute W-Au Alloy Substrates

Defects are ubiquitous in 2D materials and can affect the structure and properties of the materials and also introduce new functionalities. Methods to adjust the structure and density of defects during bottom-up synthesis are required to control the growth of 2D materials with tailored optical and electronic properties. In this study, the authors present an Au-assisted chemical vapor deposition approach to selectively form S W and S2 W antisite defects, whereby one or two sulfur atoms substitute for a tungsten atom in WS 2 monolayers. Guided by first-principles calculations, they describe a new method that can maintain tungsten-poor growth conditions relative to sulfur via the low solubility of W atoms in a gold/W alloy, thereby significantly reducing the formation energy of the antisite defects during the growth of WS 2 . The atomic structure and composition of the antisite defects are unambiguously identified by Z-contrast scanning transmission electron microscopy and electron energy-loss spectroscopy, and their total concentration is statistically determined, with levels up to ≈5.0%. Furthermore, scanning tunneling microscopy/spectroscopy measurements and first-principles calculations also verified these antisite defects and revealed the localized defect states in the bandgap of WS 2 monolayers. This bottom-up synthesis method to form antisite defects should apply in the synthesis of other 2D materials.

2D materials↗
DOE OSTI2020

Effect of Molecular Structure of Quinones and Carbon Electrode Surfaces on the Interfacial Electron Transfer Process

Quinones can undergo thermodynamically reversible proton-coupled electron transfer reactions and are being applied as electroactive compounds in aqueous organic batteries. However, the electrochemical reversibility of these compounds is affected not only by their molecular structure but also by the properties of a carbon-based electrode surface. This study combines experimental and theoretical approaches to understand this dependence. Specifically, we study the electron transfer kinetics of two synthesized quinone derivatives and two commercially available ones with a glassy carbon, a highly ordered pyrolytic graphite, and a high-edge-density graphite electrode (HEDGE). The electrochemical reversibility is notably improved on the HEDGE, which shows a higher density of defects and presents oxygenated functional groups at its surface. The electron transfer kinetics are controlled by adsorbed species onto the HEDGE. Molecular dynamics simulation and quantum mechanics calculations suggest defects with oxygen-containing functional groups, such as C-O and C$=$O, on HEDGE surfaces drive the interaction with the functional groups of the molecules, during physisorption from van der Waals forces. The presence of sulfonic acid side groups and a greater number of aromatic rings in the molecular structure may contribute to a higher stabilization of quinone derivatives on HEDGEs. We propose that high-performance carbon-based electrodes can be obtained without catalysts for organic batteries, by the engineering of carbon-based surfaces with edge-like defects and oxygenated functional groups.

25 ENERGY STORAGE↗
NASA NTRS2022

Assurance Equations: A Cost and Criticality Model for Optimizing Quality Assurance Surveillance

The cost of quality vs cost of failure correction has been a long-running topic of discussion within the Aerospace community. It leads directly to concepts of “risk tolerance”, and risk-based decision-making. It would be valuable if there was a way to compute the optimal investment in customer-executed quality assurance activities using defect significance with respect to performance objectives, the activities’ defect detection effectiveness, and the cost-penalty for late discovery of impactful defects. This optimization is particularly of interest to projects whose budget constraints significantly limit their risk management options.The cost to fix defects (i.e., failure correction) escalates as the project matures. There have been studies attempting to determine the relative cost of fixing defects discovered during various phases of a project life cycle with important implications, all of which suggest growth factors are large. The commonly referred to 1:10:100 rule represents a cost multiplier for repair/rework across the Design to Fab to Test hardware development phases. Cost premiums for QA activities also accumulate when they are treated as mandatory (due to schedule drag) or are performed later than their assigned phase.This paper describes the modeling of development phase -dependencies in the conduct of typical customer-executed quality assurance activities. Our initial modeling encompasses:• Distinct phases of the production lifecycle• Multiple kinds of Defects, each with some a-priori likelihood of being present• Each defect’s impact on performance Objectives for a type of hardware• The cost and efficacy of assurance techniques at detecting such Defects• The costs of fixing those Defects detected in a given phase of the production lifecycleThe model captures assurance activities’ abilities to Detect defects. Upon detection it is assumed that the Defect is immediately fixed. Defects that “escape” detection by some activity may thereafter be detected by a later activity, but by then the cost of fixing the Defect may have escalated. Defects are related to the performance Objectives they would detract from, were those Defects to remain present in the operating system.We have constructed and are exploring, a model that relates the importance of hardware system elements to mission objectives, the impact of types of Defects on those hardware types, the cost of customer-executed assurance activities (i.e., supplier controls) and their effectiveness towards reducing an impactful quality escape, and the cost of Defect correction across production phase. We describe the approach taken to select the key model aspects, why they are relevant to our NASA mission, and our efforts to populate it with relevant and contemporary data. We use a notional example to illustrate model design and function.

Plante, Jeannette↗
DOE OSTI2024

Defect Self-Elimination in Nanocube Superlattices Through the Interplay of Brownian, van der Waals, and Ligand-Based Forces and Torques

Understanding defect healing is necessary for realizing devices based on nanoparticle-superlattices with controlled electronic and optoelectronic performance. However, key questions remain regarding nanoparticle interactions and resulting assembly dynamics and defect self-elimination. In particular, for anisotropic particles, additional degrees of freedom beyond those of spherical particles, such as rotational dynamics and toques, significantly impact phenomena. Here, in this work, we investigate nanocube (NC) superlattices by employing liquid phase transmission electron microscopy, continuum theories and molecular dynamics simulations. Analyzing interparticle forces and torques due to van der Waals, Brownian, and ligand interactions, we find that the latter dominates and that the anisotropic NC morphology introduces significant torques. In imperfect regions, unbalanced forces and torques induce NC translations and rotations that are transmitted to neighboring NCs, prompting “chain interactions” in a 2D network, which lead to defect self-elimination. This fundamental understanding will further enable design and fabrication of defect-free superlattices, as well as those with tailored defects, via assembly of anisotropic particles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

The effects of wall surface defects on boundary-layer transition in quiet and noisy supersonic flow

The design of supersonic vehicles with laminar flow control and vehicles such as the Space Shuttle requires information on allowable transition tolerances to fabrication defects such as discrete surface roughness and waviness. A relatively large data base on the effects of discrete roughness on transition exists for subsonic and supersonic speeds. The existing supersonic wind tunnel transition data are contaminated by wind tunnel noise emanating from the turbulent boundary layers on the nozzle walls. Roughness and waviness transition data obtained in a quiet Mach 3.5 supersonic wind tunnel are compared with those obtained in conventional noisy flows.

Morrisette, E. Leon↗
NASA NTRS1994

Probabilistic assessment of smart composite structures

A composite wing with spars and bulkheads is used to demonstrate the effectiveness of probabilistic assessment of smart composite structures to control uncertainties in distortions and stresses. Results show that a smart composite wing can be controlled to minimize distortions and to have specified stress levels in the presence of defects. Structural responses such as changes in angle of attack, vertical displacements, and stress in the control and controlled plies are probabilistically assessed to quantify their respective uncertainties. Sensitivity factors are evaluated to identify those parameters that have the greatest influence on a specific structural response. Results show that smart composite structures can be configured to control both distortions and ply stresses to satisfy specified design requirements.

Chamis, Christos C.↗
DOE OSTI2025

Controlling Oxidation of Nb in Oxygen Abundant Environments.

Superconducting Radio Frequency (SRF) cavities, the core of modern particle accelerators, rely on high-purity niobium (Nb) to achieve high quality factors and accelerating gradients. However, native oxidation in ambient conditions introduces a complex oxide layer with increased surface defects and contamination, particularly from carbon. This research explores a controlled oxidation processes in an oxygen-abundant environment to try to control this complex oxide stack, with the goal of improving surface purity and uniformity. Using standard surface preparation techniques—including electropolishing, vacuum baking, and sonication—followed by a custom oxidation protocol, we compared structural and chemical changes through Confocal Microscopy, Scanning Electron Microscopy (SEM), and X-Ray Photoelectron Spectroscopy (XPS). Results show that iterative oxidation cycles can significantly reduce carbon-related defects, even without baking. Aditionally, baked samples with a specific oxidation technique demonstrated a measurable 25\% decrease in carbide formation.

Romero, Juan [Fermilab]↗
DOE OSTI2021

Density functional theory calculations of the thermodynamic and kinetic properties of point defects in β -U

Density functional theory (DFT) calculations of the thermodynamic and kinetic properties of point defects in the β phase of uranium are reported. Defect energies and entropies were calculated using 2 x 2 x 2 supercells and the Generalized Gradient Approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) for the exchange-correlation potential. Due to computational cost, calculations of the vibrational properties governing entropies were performed by only displacing atoms within (roughly) the 3rd or 4th nearest neighbor shell of the defect, which implicitly assumes that atoms beyond this distance are unaffected by the defect. Migration barriers were estimated by nudged elastic band (NEB) calculations. The low symmetry of the β-U phase (the unit cell is tetragonal and contains 30 atoms) results in many point defect configurations and even more migration pathways. A connectivity map, starting from the most stable point defects, was developed in order to identify the rate-limiting step controlling the net diffusion rate in each crystallographic direction. The uranium self-diffusivity tensor was calculated by combining the defect formation energies, entropies, migration barriers and attempt frequencies. The fastest diffusion rate was determined to be a vacancy mechanism in the z crystallographic direction. The predicted uranium self-diffusivity for this mechanism agrees well with available experimental data. Finally, the diffusion mechanisms and rates identified in this study will inform fuel performance models of swelling and gas evolution.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2018

BioSentinel: An Adaptable Platform for Studying the Biological Effects of Deep Space Radiation

NASA's BioSentinel mission is a 6U nanosatellite with autonomous life support that will utilize the budding yeast Saccharomyces cerevisiae to study the DNA damage response to the deep space radiation environment. BioSentinel is planned to launch in 2019 as a secondary payload on the Space Launch System's first Exploration Mission (EM-1), and will undergo a lunar fly-by and enter heliocentric orbit after deployment. As the first biological mission beyond Low Earth Orbit (LEO) in nearly half a century, this mission will help fill critical gaps in knowledge about the effects of uniquely composed, chronic, low-flux deep space radiation on biological systems. Yeast is well-suited for this mission due to its desiccation tolerance and space-flight heritage. As a eukaryotic model organism, it also serves as a robust analog for human cells. Data gathered on this mission will thus inform us of the hazards involved in long-duration human exploration in deep space, and the protections necessary to mitigate them. Due to its low-cost, flexible and advanced technology, the 4U BioSensor payload contained within the nanosatellite is adaptable to other model microorganisms, exploration platforms and environments relevant to human exploration, such as the ISS, the Lunar Orbital Platform - Gateway and future lunar landers. In order to query the DNA damage response to deep space radiation, BioSentinel contains a wild type yeast strain as a positive control, and a radiation sensitive rad51 mutant strain that is defective for DNA repair. Yeast cells are desiccated in microfluidic cards, and rehydrated with growth medium and metabolic indicator dye at the desired time points during the mission. A thermal control system supports these stasis and growth states, and an optical system continuously measures cell growth and metabolism. An onboard radiation spectrometer and dosimeter allows us to correlate the dose, energy and particle-type of deep space radiation to the biological response. Data received from the deep space biosensor will be compared to control payloads on Earth and the ISS. Ongoing science testing for the BioSentinel project includes optimization for cell viability, desiccation tolerance, and long-term biocompatibility, as well as radiation experiments to understand the sensitivity and responsiveness of cells to varying radiation doses and particle types.

BioSentinel↗
DOE OSTI2021

Near-surface modification of defective KTaO 3 by ionizing ion irradiation

The synergistic effect of nuclear (S n ) and electronic (S e ) energy loss observed in some ABO 3 perovskites has attracted considerable attention due to the real possibility to modify various near-surface properties, such as the electronic and optical properties, by patterning ion tracks in the defective near-surface regions. In this study, we show that low-energy ion-induced disordering in conjunction with ionizing ion irradiation (18 MeV Si, 21 MeV Ni and 91.6 MeV Xe) is a promising approach for tailoring ion tracks in the near-surface of defective KTaO 3 . Experimental characterization and computer simulations reveal that the size of these latent ion tracks increases with S e and level of pre-existing damage. These results further reveal that the threshold S e value (S e th ) for track creation increases with decreasing pre-damage level. The values of S e th increase from 5.02 keV nm -1 , for a pre-existing fractional disorder of 0.53 in KTaO 3 , to 10.81 keV nm -1 for pristine KTaO 3 . Above these thresholds, amorphous latent tracks are produced due local melting and rapid quenching. Below a disorder fraction of 0.08 and S e ≤ 6.68 keV nm -1 , the synergistic effect is not active, and damage accumulation is suppressed due to a competing ionization-induced damage annealing process. These results indicate that, depending on S e and the amount of pre-existing damage, highly ionizing ions can either enhance or suppress damage accumulation in KTaO 3 , thus providing a pathway to tailoring defects states. Comprehending the conflicting roles of highly ionizing ions in defective ABO 3 oxides is vital for understanding and predictive modeling of ion-solid interactions in complex oxides, as well as for achieving control over ion track size in the near-surface of defective KTaO 3 .

36 MATERIALS SCIENCE↗
NASA NTRS2002

Toward Understanding Pore Formation And Mobility During Controlled Directional Solidification In A Microgravity Environment Investigation (PFMI)

The generation and inclusion of detrimental porosity, e.g., "pipes" and "rattails" can occur during controlled directional solidification processing. The origin of these defects is generally attributed to gas evolution and entrapment during solidification of the melt. On Earth, owing to buoyancy, an initiated bubble can rapidly rise through the liquid melt and "pop" at the surface; this is obviously not ensured in a low gravity or microgravity environment. Clearly, porosity generation and inclusion is detrimental to conducting any meaningful solidification-science studies in microgravity. Thus it is essential that model experiments be conducted in microgravity, to understand the details of the generation and mobility of porosity, so that methods can be found to eliminate it. In hindsight, this is particularly relevant given the results of the previous directional solidification experiments conducted in Space. The current International Space Station (ISS) Microgravity Science Glovebox (MSG) investigation addresses the central issue of porosity formation and mobility during controlled directional solidification processing in microgravity. The study will be done using a transparent metal-analogue material, succinonitrile (SCN) and succinonitrile-water "alloys", so that direct observation and recording of pore generation and mobility can be made during the experiments. Succinonitrile is particularly well suited for the proposed investigation because it is transparent, it solidifies in a manner analogous to most metals, it has a convenient melting point, its material properties are well characterized and, it has been successfully used in previous microgravity experiments. The PFMI experiment will be launched on the UF-2, STS-111 flight. Highlighting the porosity development problem in metal alloys during microgravity processing, the poster will describe: (i) the intent of the proposed experiments, (ii) the theoretical rationale behind using SCN as the study material for porosity generation and migration and, (iii) the experimental protocol for the investigation of the effects of the processing parameters. Photographs of the flight experimental hardware, and the novel sample ampoule, will be exhibited. The experimental apparatus will be described in detail and a summary of the scientific objectives will be presented.

Grugel, R. N.↗
NASA NTRS2003

Toward Understanding Pore Formation and Mobility during Controlled Directional Solidification in a Microgravity Environment Investigation (PFMI)

The generation and inclusion of detrimental porosity, e.g., pipes and rattails can occur during controlled directional solidification processing. The origin of these defects is generally attributed to gas evolution and entrapment during solidification of the melt. On Earth, owing to buoyancy, an initiated bubble can rapidly rise through the liquid melt and pop at the surface; this is obviously not ensured in a low gravity or microgravity environment. Clearly, porosity generation and inclusion is detrimental to conducting any meaningful solidification-science studies in microgravity. Thus it is essential that model experiments be conducted in microgravity, to understand the details of the generation and mobility of porosity, so that methods can be found to eliminate it. In hindsight, this is particularly relevant given the results of the previous directional solidification experiments conducted in Space. The current International Space Station (ISS) Microgravity Science Glovebox (MSG) investigation addresses the central issue of porosity formation and mobility during controlled directional solidification processing in microgravity. The study will be done using a transparent metal-analogue material, succinonitrile (SCN) and succinonitrile-water 'alloys', so that direct observation and recording of pore generation and mobility can be made during the experiments. Succinonitrile is particularly well suited for the proposed investigation because it is transparent, it solidifies in a manner analogous to most metals, it has a convenient melting point, its material properties are well characterized and, it has been successfully used in previous microgravity experiments. The PFMI experiment will be launched on the UF-2, STS-111 flight. Highlighting the porosity development problem in metal alloys during microgravity processing, the poster will describe: (i) the intent of the proposed experiments, (ii) the theoretical rationale behind using SCN as the study material for porosity generation and migration and, (iii) the experimental protocol for the investigation of the effects of the processing parameters. Photographs of the flight experimental hardware, and the novel sample ampoule, will be exhibited. The experimental apparatus will be described in detail and a summary of the scientific objectives will be presented.

Grugel, Richard N.↗
DOE OSTI2025

Achieving designed texture and flows in bulk active nematics using optimal control theory

Being intrinsically nonequilibrium, active materials can potentially perform functions that would be thermodynamically forbidden in passive materials. However, active systems have diverse local attractors that correspond to distinct dynamical states, many of which exhibit chaotic turbulent-like dynamics and thus cannot perform work or useful functions. Designing such a system to choose a specific dynamical state is a formidable challenge. Motivated by recent advances enabling optogenetic control of experimental active materials, we describe an optimal control theory framework that identifies a spatiotemporal sequence of light-generated activity that drives an active nematic system toward a prescribed dynamical steady state. Active nematics are unstable to spontaneous defect proliferation and chaotic streaming dynamics in the absence of control. We demonstrate that optimal control theory can compute activity fields that redirect the dynamics into a variety of alternative dynamical programs and functions. This includes dynamically reconfiguring between states, selecting and stabilizing emergent behaviors that do not correspond to attractors, and are hence unstable in the uncontrolled system. Furthermore, our results provide a roadmap to leverage optical control methods to rationally design structure, dynamics, and function in a wide variety of active materials.

Complex systems theory↗
DOE OSTI2023

Chemical abrasion: the mechanics of zircon dissolution

Chemical abrasion is a technique that combines thermal annealing and partial dissolution in hydrofluoric acid (HF) to selectively remove radiation-damaged portions of zircon crystals prior to U–Pb isotopic analysis, and it is applied ubiquitously to zircon prior to U–Pb isotope dilution thermal ionization mass spectrometry (ID-TIMS). The mechanics of zircon dissolution in HF and the impact of different leaching conditions on the zircon structure, however, are poorly resolved. We present a microstructural investigation that integrates microscale X-ray computed tomography (µCT), scanning electron microscopy, and Raman spectroscopy to evaluate zircon dissolution in HF. We show that µCT is an effective tool for imaging metamictization and complex dissolution networks in three dimensions. Acid frequently reaches crystal interiors via fractures spatially associated with radiation damage zoning and inclusions to dissolve soluble high-U zones, some inclusions, and material around fractures, leaving behind a more crystalline zircon residue. Other acid paths to crystal cores include the dissolution of surface-reaching inclusions and the percolation of acid across zones with high defect densities. In highly crystalline samples dissolution is crystallographically controlled with dissolution proceeding almost exclusively along the c axis. Increasing the leaching temperature from 180 to 210 °C results in deeper etching textures, wider acid paths, more complex internal dissolution networks, and greater volume losses. How a grain dissolves strongly depends on its initial radiation damage content and defect distribution as well as the size and position of inclusions. As such, the effectiveness of any chemical abrasion protocol for ID-TIMS U–Pb geochronology is likely sample-dependent. We also briefly discuss the implications of our findings for deep-time (U-Th)/He thermochronology.

58 GEOSCIENCES↗
NASA NTRS1985

Defects in silicon effect on device performance and relationship to crystal growth conditions

A relationship between material defects in silicon and the performance of electronic devices will be described. A role which oxygen and carbon in silicon play during the defects generation process will be discussed. The electronic properties of silicon are a strong function of the oxygen state in the silicon. This state controls mechanical properties of silicon efficiency for internal gettering and formation of defects in the device's active area. In addition, to temperature, time, ambience, and the cooling/heating rates of high temperature treatments, the oxygen state is a function of the crystal growth process. The incorporation of carbon and oxygen into silicon crystal is controlled by geometry and rotation rates applied to crystal and crucible during crystal growths. Also, formation of nucleation centers for oxygen precipitation is influenced by the growth process, although there is still a controversy which parameters play a major role. All these factors will be reviewed with special emphasis on areas which are still ambiguous and controversial.

Jastrzebski, L.↗
DOE OSTI2026

CHARACTERIZING AND CONTROLLING RECOVERY AND RECRYSTALLIZATION IN NIOBIUM FOR IMPROVED SRF CAVITY PERFORMANCE

Crystal defects, such as dislocations and low-angle boundaries, provide sources of magnetic flux trapping in the Nb materials used for superconducting radio frequency (SRF) resonating cavities. Improving the performance of SRF cavities, as measured through the quality factor, requires reducing these defects. SRF cavity production involves deformation processing, such as rolling and forming, and strategic annealing heat treatments. The resulting microstructures can be recovered, recrystallized, or both. Because recovery leaves many defects that can trap flux, recrystallization should improve cavity performance. Thus, processing schedules that produce complete recrystallization without excessive grain growth need to be designed. Solutions to this problem require understanding physical metallurgy and differentiating between recovered and recrystallized regions of microstructure. Backscattered electron microscopy techniques are applied to this end. We demonstrate that the conditions required to produce fully recrystallized microstructures depend on Nb impurity content, suggesting that processing schedules may need to be adjusted by material heat or lot. We also demonstrate that processing can be used to control growth of recrystallized grains to maintain mechanical strength in fully recrystallized materials. Forming cavities from cold-rolled Nb sheet material may provide strategic new routes to obtain microstructures that improve SRF cavity performance.

Taleff, E. [The University of Texas at Austin]↗
DOE OSTI2021

Tuning magnetism and band topology through antisite defects in Sb-doped MnBi 4 ⁢Te 7

The fine control of magnetism and electronic structure in a magnetic topological insulator is crucial in order to realize various novel magnetic topological states including axion insulators, magnetic Weyl semimetals, Chern insulators, etc. Through crystal growth, transport, thermodynamic, neutron diffraction measurements, we show that under Sb doping the newly discovered intrinsic antiferromagnetic (AFM) topological insulator MnBi 4 Te 7 evolves from AFM to ferromagnetic (FM) and then ferrimagnetic. We attribute this to the formation of Mn(Bi,Sb) antisites upon doping, which results in additional Mn sublattices that modify the delicate interlayer magnetic interactions and cause the dominant Mn sublattice to go from AFM to FM. We further investigate the effect of antisites on the band topology using the first-principles calculations. Without considering antisites, the series evolves from AFM topological insulator (x=0) to FM axion insulators. In the exaggerated case of 16.7% of periodic antisites, the band topology is modified and a type-I magnetic Weyl semimetal phase can be realized at intermediate dopings. Therefore, this doping series provides a fruitful platform with continuously tunable magnetism and topology for investigating emergent phenomena, including quantum anomalous Hall effect, Fermi arc states, etc.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗