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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
NASA NTRS2001

Packaging Technology Developed for High-Temperature Silicon Carbide Microsystems

High-temperature electronics and sensors are necessary for harsh-environment space and aeronautical applications, such as sensors and electronics for space missions to the inner solar system, sensors for in situ combustion and emission monitoring, and electronics for combustion control for aeronautical and automotive engines. However, these devices cannot be used until they can be packaged in appropriate forms for specific applications. Suitable packaging technology for operation temperatures up to 500 C and beyond is not commercially available. Thus, the development of a systematic high-temperature packaging technology for SiC-based microsystems is essential for both in situ testing and commercializing high-temperature SiC sensors and electronics. In response to these needs, researchers at Glenn innovatively designed, fabricated, and assembled a new prototype electronic package for high-temperature electronic microsystems using ceramic substrates (aluminum nitride and aluminum oxide) and gold (Au) thick-film metallization. Packaging components include a ceramic packaging frame, thick-film metallization-based interconnection system, and a low electrical resistance SiC die-attachment scheme. Both the materials and fabrication process of the basic packaging components have been tested with an in-house-fabricated SiC semiconductor test chip in an oxidizing environment at temperatures from room temperature to 500 C for more than 1000 hr. These test results set lifetime records for both high-temperature electronic packaging and high-temperature electronic device testing. As required, the thick-film-based interconnection system demonstrated low (2.5 times of the room-temperature resistance of the Au conductor) and stable (decreased 3 percent in 1500 hr of continuous testing) electrical resistance at 500 C in an oxidizing environment. Also as required, the electrical isolation impedance between printed wires that were not electrically joined by a wire bond remained high (greater than 0.4 GW) at 500 C in air. The attached SiC diode demonstrated low (less than 3.8 W/mm2) and relatively consistent dynamic resistance from room temperature to 500 C. These results indicate that the prototype package and the compatible die-attach scheme meet the initial design standards for high-temperature, low-power, and long-term operation. This technology will be further developed and evaluated, especially with more mechanical tests of each packaging element for operation at higher temperatures and longer lifetimes.

Chen, Liang-Yu↗
DOE OSTI2025

Interplay Between Stereochemically Active Lone Pair Repulsions, Sigma Hole Interactions, and Delocalized Redox Processes in Topochemical Fluoride‐Ion Insertion

Topochemical insertion/extraction of cations has emerged as a generalizable strategy for modulating the crystal and electronic structure of periodic solids. In contrast, strategies for topochemical anion insertion are poorly explored and fundamental principles for designing insertion hosts to accommodate anions remain scarce. Here, we observe reversible room-temperature fluoride-ion insertion within tunnels of Sn 2 TiO 4 defined by the stereochemical expression of Sn 5 s 2 lone pairs. X-ray scattering studies of fluoride-ion-insertion-induced crystal structure modulation and X-ray absorption/emission spectroscopy probes of electronic structure along with magnetic susceptibility measurements and first-principles calculations are used to decipher design principles underpinning reversible fluoride-ion insertion and bulk diffusion. Fluoride-ion insertion is enabled by a combination of a large, polarizable tunnel, delocalized redox at Ti─O─Sn centers, inherent repulsion between the fluoride-ion and Sn 5 s 2 electron lone pairs, and the formation of dative interactions between Sn-centered σ-holes and fluoride-ions, yielding a reversible capacity of 0.5 fluoride-ions per Sn 2 TiO 4 formula unit. Our results demonstrate that the complex interplay between dative interactions and stereochemically active lone pair repulsions is critical to defining the thermodynamics and kinetics controlling fluoride-ion insertion and diffusion. As such, the design of fluoride-ion insertion hosts for anion batteries requires site-selective modification to modulate lattice—ion interactions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A mathematical analysis of carbon fixing materials that grow, reinforce, and self-heal from atmospheric carbon dioxide

Carbon fixing materials are a new class of self-healing, self-reinforcing materials we have introduced that utilize ambient CO 2 to chemically add to an ever extending carbon backbone. This class of materials can utilize biological or non-biological photocatalysts and support a wide range of potential backbone chemistries. However, there is no analysis to date that describes their fundamental limits in terms of chemical kinetics and mass transfer. In this computational study, we employ a reaction engineering, and materials science analysis to answer basic questions about the maximum growth rate, photocatalytic requirements and limits of applicable materials. Our proposed mathematical framework envelops three main functions required for carbon fixing materials: (1) adsorption of CO 2 from air, (2) photocatalytic reduction of CO 2 into selected monomers, and (3) polymerization of CO 2 -derived monomers. First, by performing a Damköhler number analysis, we derive criteria for the cross over from kinetic control to mass transfer limited growth, setting upper limits on performance of a potential photocatalyst. Next, we analyze photocatalytic reduction of CO 2 to single carbon products, using known catalytic pathways and kinetic data. We identify formaldehyde as a C1 intermediate having unique potential for incorporation into the material backbone of carbon fixing materials. As an example, we find that a diamond-shaped reaction network graph for CO 2 reduction, passing through CO and HCOOH intermediates, accurately describes kinetic data for cobalt-promoted TiO 2 nanoparticles at room temperature and 1 atm CO 2 . Finally, as an applied case study, we consider and analyze the example of a carbon fixing poly(oxymethylene) system with embedded catalyst promoting the photocatalytic reduction of CO 2 to formaldehyde. The latter then trimerizes to a trioxane monomer which subsequently polymerizes to polyoxymethylene. This reaction engineering analysis introduces benchmarks for carbon fixing materials with respect to achievable rates of photocatalysis, adsorption, and polymerization. These results should prove valuable for the design, evaluation, and benchmarking of this emergent and new class of environmentally sustainable materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2015

Curating NASA's Astromaterials Collections: Past, Present, and Future

Planning for the curation of samples from future sample return missions must begin during the initial planning stages of a mission. Waiting until the samples have been returned to Earth, or even when you begin to physically build the spacecraft is too late. A lack of proper planning could lead to irreversible contamination of the samples, which in turn would compromise the scientific integrity of the mission. For example, even though the Apollo missions first returned samples in 1969, planning for the curation facility began in the early 1960s, and construction of the Lunar Receiving Laboratory was completed in 1967. In addition to designing the receiving facility and laboratory that the samples will be characterized and stored in, there are many aspects of contamination that must be addressed during the planning and building of the spacecraft: planetary protection (both outbound and inbound); cataloging, documenting, and preserving the materials used to build spacecraft (also known as coupons); near real-time monitoring of the environment in which the spacecraft is being built using witness plates for critical aspects of contamination (known as contamination control); and long term monitoring and preservation of the environment in which the spacecraft is being built for most aspects of potential contamination through the use of witness plates (known as contamination knowledge). The OSIRIS REx asteroid sample return mission, currently being built, is dealing with all of these aspects of contamination in order to ensure they return the best preserved sample possible. Coupons and witness plates from OSIRIS REx are currently being studied and stored (for future studies) at the Johnson Space Center. Similarly, planning for the clean room facility at Johnson Space Center to house the OSIRIS-REx samples is well advanced, and construction of the facility should begin in early 2017 (despite a nominal 2023 return date for OSIRIS-REx samples). Similar development is being done, in concert with JAXA, for the return of Hayabusa 2 samples (nominally in 2020). We are also actively developing advanced techniques like cold curation and organically clean curation in anticipation of future sample return missions such as comet nucleus sample return and Mars sample return.

Zeigler, Ryan↗
DOE OSTI2026

A Robust Methodology to Elucidate Kinetics of Room Temperature Electrochemical Propane Adsorption on Platinum

Electrocatalytic activation of alkanes can further decarbonize chemical manufacturing by leveraging affordable renewable electricity and readily available shale gas reserves in the United States. Earlier works have identified the unique role of Pt in adsorbing and activating alkanes, like propane, at room temperature in acidic, aqueous electrolytes, revealing spontaneous formation of deeply dehydrogenated propane-derived surface species with an intact C 3 - backbone. Although an adsorption mechanism was hypothesized, it has not been explicitly investigated to date, preventing the quantification of kinetic rate parameters. A robust methodology to investigate and benchmark propane adsorption kinetics on Pt is critical for the rational design of electrocatalysts that exhibit higher selectivity toward desired partially oxidized products. Herein, we analyze an oxidative current transience that appears during the adsorption of propane on Pt in aqueous electrochemical conditions and develop a methodology that elucidates the adsorption mechanism and enables quantification of rate parameters such as order dependences and apparent activation barriers. This method yields an expected first-order dependence with respect to propane concentration at low coverage and reveals a second-order dependence with respect to the concentration of surface active sites. Additionally, the apparent activation barrier for propane adsorption was calculated using an Arrhenius analysis of the current transience under temperature control. The experimentally measured activation barrier of 35 kJ mol –1 is in excellent agreement with the theoretical barrier calculated by density functional theory (DFT). The kinetic analysis was extended, via the use of transition state theory, to extract entropy and enthalpy of activation, yielding consistent results with the proposed two-step adsorption mechanism and DFT calculations. These results demonstrate reliable quantification of kinetic parameters for electrocatalytic activation of C–H bonds in alkanes that can be employed for rational catalyst development for a versatile range of electrocatalytic conditions.

alkane activation↗
DOE OSTI2023

Tunable phase structure in NaNbO 3 ceramics by grain-size effect, electric field and heat treatment

Large polarization and strain change during antiferroelectric - ferroelectric phase transition under electric field is the foundation for realizing excellent electrical properties in antiferroelectric ceramics, therefore, the adjustment of antiferroelectricity and clarification of the corresponding mechanism is the foundation for controlling electrical properties. NaNbO3 is the most complex perovskite system showing multiple antiferroelectric phases in a wide temperature range, in which the antiferroelectricity shows obvious instability with changing external and internal conditions, namely the antiferroelectric phase can be adjusted by grain-size effect, electric field and heat treatment. According to the systematical study in terms of the Rietveld refinement of synchrotron XRD and Raman, NaNbO3 exhibits a ferrielectric P21ma structure at room temperature, the ferroelectric component of which increases with decreasing grain size. Two antiferroelectric tetragonal phases exist around Curie temperature TC before the entrance of antiferroelectric R phase zone, while an antiferroelectric monoclinic phase, which can be maintained to room temperature by annealing treatment, acts as the bridge for the depolarization of the poled NaNbO3 with ferroelectric Q phase. A detailed phase diagram mainly focused on the antiferroelectric phase zones of NaNbO3 is plotted, which gives a clear understanding about the polymorphic phase transitions under different conditions. Finally, the results concluded in this work would give a clear guidance for designing high-performance NaNbO3-based lead-free ceramics from the point of structure.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A Case Study of Tunable White LED Lighting with Networked Lighting Controls (Emory University Cognitive Empowerment Program)

Emory University and Georgia Institute of Technology (Georgia Tech) partnered to create the Charlie and Harriet Schaffer Cognitive Empowerment Program (CEP) facility in northeast Atlanta. Together with the funders they are building a program to help individuals experiencing mild cognitive impairment (MCI) to maintain their physical and cognitive health, and independence as long as possible. In addition to applying effective strategies and therapies, the two research groups are investigating the responses of the MCI members to treatments that involve acoustical conditions, exercise and movement, and lighting changes that may support retention or relearning of skills. Care partners and family members receive support and instruction to improve home and work life, promoting joy, purpose, and wellness in the family groups. The lighting system uses tunable-white LEDs, employing luminaires with both warm and cool-color emitters that can be dimmed separately to produce any white correlated color temperature (CCT) between 2700 K and 6500 K. All luminaires were dimmable to achieve subdued or lively surroundings for different treatments, time-of-day, and mood. A central networked digital control system was employed to allow tuning of multiple spaces together (for example, bright, cool morning light could be programmed for extra stimulation, or lighting in all spaces at the end of the day could be reduced in both light output and CCT to promote relaxation and not interfere with the melatonin cycle of occupants). Almost all spaces were equipped with individual room control of dimming and color temperature with touch screens to allow users to tune the lighting as desired, but each room’s controls could also be specially programmed through the server in case the research staff were investigating lighting settings on learning, for example. The server incorporates a timeclock, and it is able to send signals to switch off all lighting after occupancy hours, or enable occupancy sensors to control the lighting. The bulk of the construction work was completed in January 2020. It was clear from an initial walk-through that although the lighting system produced the expected high light level with low-glare qualities of light, that there were issues and inconsistencies to be resolved. These were noted in an initial punchlist visit and expected to be resolved when the tech representatives from the agency visited with the electrical contractor in the following few weeks. What followed was 2.5 years of identifying unexpected lighting performance in terms of light output, color, scheduling, and occupancy. This report documents the issues encountered in the effort to get the lighting and controls systems to operate as intended. It concludes with guidance for design professionals and manufacturers to help avoid problematic complexity in future projects.

42 ENGINEERING↗
DOE OSTI2019

Designing CO 2 -Responsive Multifunctional Nanoscale Fluids with Tunable Hydrogel Behavior for Subsurface Energy Recovery

The ability to direct subsurface fluid flow or achieve a high level of control on permeability in subsurface environments necessitates the development of tunable novel subsurface fluids. These multifunctional fluids should have the potential to form hydrogels to divert flow or enhance fracture networks at elevated pressures, ability to transport proppants, undergo reversible transformations from gel-like to fluid-like in response to chemical- or pressure-based perturbations, and have improved CO 2 carrying capacity for enhancing the miscibility and flowability of oil and gas. In this paper, we discuss the development of multifunctional nanofluids constructed from silica (SiO 2 ) nanoparticles and poly(allylamine) (PAA), amine bearing polymer chains with high affinity for CO 2 . A 2-fold increase in CO 2 absorption in SiO 2 -PAA nanofluids compared to the pure polymer was noted. Upon CO 2 absorption, the weakly interacting polymeric chains around the nanoparticles formed relatively compact hydrogels. Time-resolved ultrasmall-angle X-ray scattering/small-angle X-ray scattering measurements showed the transition from swollen branched polymers to Gaussian coils with an increased exposure to CO 2 . Further, CO 2 -induced hydrogel formation in aqueous fluids bearing 1 wt % SiO 2 -PAA nanofluids occurred at room temperature, unlike in fluids bearing 1 wt % PAA. These observations point to the feasibility of forming hydrogels at lower temperatures and pressures using novel nanofluids as opposed to using the pure polymer. As a result, the ability to tune the structures and morphologies of these fluids expands the potential applications of these fluids in a wide range of subsurface environments.

03 NATURAL GAS↗
DOE OSTI2023

A series of cation-modified robust zirconium-based metal–organic frameworks for carbon dioxide capture

Metal–organic frameworks (MOFs) represent one of the most promising porous solids for possible use as sorbents to control and reduce the greenhouse gas emission. Studies have shown that open metal sites (OMS) interact strongly with carbon dioxide and thus, serve as efficient binding sites for CO 2 capture. However, many OMS-bearing MOFs are lack of framework stability and often have high regeneration temperature. To seek ways to solve the stability issue, we designed a series of isoreticular MOFs, Zr-tcpb-COOM (M = alkali/alkaline earth metal), by exchange of protons with metal ions on Zr-tcpb-COOH via post-synthetic modification (PSM). The pristine MOF (Zr-tcpb-COOH) has a very robust framework. The PSM process does not deteriorate the framework stability but creates metal binding sites that form strong bonds with carbon dioxide. The results show that at low CO 2 pressure, the uptake amount is enhanced considerably using Zr-tcpb-COOM and is in trend of increasing atomic number (Li + < Na + < K + < Ca 2+ ). High adsorption selectivity (CO 2 /N 2 IAST selectivity (15 : 85) = 539.5) is also achieved for CO 2 over N 2 at room temperature. This approach offers a feasible method to improve CO 2 capture capacity, especially at low concentrations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

The Role of Demixing and Crystallization Kinetics on the Stability of Non‐Fullerene Organic Solar Cells

Abstract With power conversion efficiency now over 17%, a long operational lifetime is essential for the successful application of organic solar cells. However, most non‐fullerene acceptors can crystallize and destroy devices, yet the fundamental underlying thermodynamic and kinetic aspects of acceptor crystallization have received limited attention. Here, room‐temperature (RT) diffusion coefficients of 3.4 × 10 −23 and 2.0 × 10 −22 are measured for ITIC‐2Cl and ITIC‐2F, two state‐of‐the‐art non‐fullerene acceptors. The low coefficients are enough to provide for kinetic stabilization of the morphology against demixing at RT. Additionally profound differences in crystallization characteristics are discovered between ITIC‐2F and ITIC‐2Cl. The differences as observed by secondary‐ion mass spectrometry, differential scanning calorimetry (DSC), grazing‐incidence wide‐angle X‐ray scattering, and microscopy can be related directly to device degradation and are attributed to the significantly different nucleation and growth rates, with a difference in the growth rate of a factor of 12 at RT. ITIC‐4F and ITIC‐4Cl exhibit similar characteristics. The results reveal the importance of diffusion coefficients and melting enthalpies in controlling the growth rates, and that differences in halogenation can drastically change crystallization kinetics and device stability. It is furthermore delineated how low nucleation density and large growth rates can be inferred from DSC and microscopy experiments which could be used to guide molecular design for stability.

Hu, Huawei↗
NASA NTRS1991

In-phase and out-of-phase axial-torsional fatigue behavior of Haynes 188 at 760 C

Isothermal, in-phase and out-of-phase axial-torsional fatigue experiments have been conducted at 760 C on uniform gage section, thin-walled tubular specimens of a wrought cobalt-base superalloy, Haynes 188. Test-control and data acquisition were accomplished with a minicomputer. Fatigue lives of the in- and out-of-phase axial-torsional fatigue tests have been estimated with four different multiaxial fatigue life prediction models that were developed primarly for predicting axial-torsional fatigue lives at room temperature. The models investigated were: (1) the von Mises equivalent strain range; (2) the Modified Multiaxiality Factor Approach; (3) the Modified Smith-Watson-Topper Parameter; and (4) the critical shear plane method of Fatemi, Socie, and Kurath. In general, life predictions by the von Mises equivalent strain range model were within a factor of 2 for a majority of the tests and the predictions by the Modified Multiaxiality Factor Approach were within a factor of 2, while predictions of the Modified Smith-Watson-Topper Parameter and of the critical shear plane method of Fatemi, Socie, and Kurath were unconservative and conservative, respectively, by up to factors of 4. In some of the specimens tested under combined axial-torsional loading conditions, fatigue cracks initiated near extensometer indentations. Two design modifications have been proposed to the thin-walled tubular specimen to overcome this problem.

Kalluri, Sreeramesh↗
NASA NTRS2005

Low-Pressure Generator Makes Cleanrooms Cleaner

Scientists at NASA's Kennedy Space Center work in cleanrooms: laboratories with high degrees of cleanliness provided by strict control of particles such as dust, lint, or human skin. They are contaminant-free facilities, where the air is repeatedly filtered, and surfaces are smooth to prevent particles from getting lodged. Technicians working in these environments wear specially designed cleanroom "bunny suits" and booties over their street clothes, as well as gloves and face masks to avoid any contamination that may be imparted from the outside world. Even normal paper is not allowed in cleanrooms, only cleanroom low-particulate paper. These are sensitive environments where precision work, like the production of silicon chips or hard disk drives, is performed. Often in cleanrooms, positive air pressure is used to force particles outside of the isolated area. The air pressure in the Kennedy cleanrooms is monitored using high-accuracy, low-differential pressure transducers that require periodic calibration. Calibration of the transducers is a tricky business. In prior years, the analysis was performed by sending the transducers to the Kennedy Standards Laboratory, where a very expensive cross-floated, labor- intensive, dead-weight test was conducted. In the early 1990s, scientists at Kennedy determined to develop a technique and find equipment to perform qualification testing on new low-differential pressure transducers in an accurate, cost-effective manner onsite, without requiring an environmentally controlled room. They decided to use the highly accurate, cost-effective Setra Model C264 as the test transducer. For qualification testing of the Setra, though, a portable, lower-cost calibrator was needed that could control the differential pressure to a high degree of resolution and transfer the accuracy of the Standards Laboratory testing to the qualification testing. The researchers decided that, to generate the low-differential pressure setpoints needed for qualification testing, very small gas volume changes could be made against the test article, and a corresponding pressure change would be detected by a pressure standard. This allowed the researchers to recreate cleanroom air pressure settings without the use of a cleanroom. Thus was born the low-differential pressure generator. In 1993, a prototype was developed using a pair of PVC tanks, a volume controller, and a 1-pound-per-square-inch pressure standard. By 1995, the prototype was perfected into the unit that is still used today.

Source record↗
DOE OSTI2024

Hydrogen Leak Modeling for Development of Smart Distributed Monitoring Under Unintended Releases

Hydrogen is a versatile and clean energy carrier that can be produced from various renewable sources such as wind, solar, and hydropower. Hydrogen has the potential to play a crucial role in decarbonizing industrial processes that are currently reliant on fossil fuels and provide long-duration and/or seasonal energy storage to enable electricity decarbonization. Hydrogen can also be used as a fuel for fuel cell vehicles, providing a zero-emission alternative to traditional internal combustion engines. DOE launched the Hydrogen Energy Earthshot (Hydrogen Shot) in June 2021 to reduce the cost of clean hydrogen by 80% to $1 per 1 kilogram in 1 decade ("1 1 1"). While promising, Hydrogen is highly-flammable, and in the presence of oxygen, it can form explosive mixtures. . Therefore, understanding leak scenarios is essential to evaluate and mitigate the safety risks associated with potential hydrogen leaks. An increased understanding of leak behavior, and having tools to model leaks, can help assess how hydrogen would disperse in different environments, influencing emergency response plans and safety measures, and identify potential issues with materials and design systems that can withstand the challenges posed by hydrogen. Recently, researchers have attempted to study hydrogen leaks for development of risk management strategies. However, the focus has been on closed or semi-closed spaces like storage rooms, vehicles, garages, and fueling stations - all promising locations for future hydrogen infrastructure. In this presentation, the modeling environment extends the span of research further by modeling hydrogen leak in an outdoor, open space. We will present the key challenges with modeling hydrogen leaks in an uncontrollable environment, how they were handled, and how modeling results informed sensor selection and placement. A Hydrogen research facility at the National Renewable Energy Laboratory (NREL) was used as a case study to model hydrogen leaks. In the future, Hydrogen wide area detection methodologies will be developed and tested at this site to monitor for unintended and operational hydrogen releases. The data generated from modeling will be used to develop a predictive model to detect hydrogen leak location based on concentration measured by sensors in this open space. Furthermore, the facility was also chosen because controlled hydrogen releases can be performed. A computational fluid dynamics (CFD) based modeling approach was taken to model hydrogen leak. The full-scale hydrogen facility was modeled with a large ambient domain. The electrolyzer at the facility can produce a controlled release rate of 27 kg-H2/hr. Site-specific atmospheric and weather condition data such as wind direction, wind speed at various altitudes, and temperature were used as inputs to the model. To capture the variability of weather conditions, a subset of the weather conditions experienced during daytime hours without precipitation over the course of three months was generated; using established data clustering techniques, a total of 100 condition sets were chosen. The results show statistical distributions and ranges of hydrogen concentrations at locations throughout the domain. These distributions are compared to experimental data from a constant mass flow, controlled hydrogen release at the facility. The stochastic wind conditions of the release make direct validation difficult, therefore, statistical comparison approaches were used. Wind conditions are found to significantly impact the release behavior, including direction and concentration. Sensor selection and placement is proposed for the facility and is now based on release behavior predicted for the facility given its weather patterns; this is much more informed than without the modeling results. The methodology and analysis procedure can be translated to other facilities using modified geometries and site-specific weather conditions. Hydrogen holds great promise as a renewable energy fuel, but ensuring safety in its production, storage, and use is paramount. Studying potential leak scenarios in an open space will help develop sensors to detect hydrogen on a large spectrum of concentration and eventually build a smart distributed monitoring system.

CFD↗
DOE OSTI2021

Water mediated growth of oriented single crystalline SrCO3 nanorod arrays on strontium compounds

Abstract Morphology-controlled strontianite nanostructures have attracted interest in various fields, such as electrocatalyst and photocatalysts. Basic additives in aqueous strontium solutions is commonly used in controlling strontianite nanostructures. Here, we show that trace water also serves an important role in forming and structuring vertically oriented strontianite nanorod arrays on strontium compounds. Using in situ Raman spectroscopy, we monitored the structural evolution from hydrated strontium to strontianite nanorods, demonstrating the epitaxial growth by vapor–liquid–solid mechanism. Water molecules cause not only the exsolution of Sr liquid droplets on the surface but also the uptake of airborne CO 2 followed by its ionization to CO 3 2− . The existence of intermediate SrHO + –OCO 2 2− phase indicates the interaction of CO 3 2− with SrOH + in Sr(OH) x (H 2 O) y cluster to orient strontianite crystals. X-ray diffraction simulation and transmission electron microscopy identify the preferred-orientation plane of the 1D nanostructures as the (002) plane, i.e., the growth along the c-axis. The anisotropic growth habit is found to be affected by the kinetics of carbonation. This study paves the way for designing and developing 1D architecture of alkaline earth metal carbonates by a simple method without external additives at room temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Polysulfide regulation by defect-modulated Ta 3 N 5- x electrocatalyst toward superior room-temperature sodium-sulfur batteries

Resolving low sulfur reaction activity and severe polysulfide dissolution remains challenging in metal-sulfur batteries. Motivated by a theoretical prediction, herein, we strategically propose nitrogen-vacancy tantalum nitride (Ta 3 N 5-x ) impregnated inside the interconnected nanopores of nitrogen-decorated carbon matrix as a new electrocatalyst for regulating sulfur redox reactions in room-temperature sodium-sulfur batteries. Through a pore-constriction mechanism, the nitrogen vacancies are controllably constructed during the nucleation of Ta 3 N 5-x . Further, the defect manipulation on the local environment enables well-regulated Ta 5d-orbital energy level, not only modulating band structure toward enhanced intrinsic conductivity of Ta-based materials, but also promoting polysulfide stabilization and achieving bifunctional catalytic capability toward completely reversible polysulfide conversion. Moreover, the interconnected continuous Ta 3 N 5-x -in-pore structure facilitates electron and sodium-ion transport and accommodates volume expansion of sulfur species while suppressing their shuttle behavior. Due to these attributes, the as-developed Ta 3 N 5-x -based electrode achieves superior rate capability of 730 mAh g -1 at 3.35 A g -1 , long-term cycling stability over 2000 cycles, and high areal capacity over 6 mAh cm -2 under high sulfur loading of 6.2mgcm -2 . This work not only presents a new sulfur electrocatalyst candidate for metal-sulfur batteries, but also sheds light on the controllable material design of defect structure in hopes of inspiring new ideas and directions for future research.

25 ENERGY STORAGE↗
DOE OSTI2021

Novel synthesis approach for “stubborn” metals and metal oxides

Significance Atomically precise complex oxides containing “stubborn” elements, such as ruthenium, iridium, and platinum, hold tremendous promise as designer quantum materials for exploring novel electronic, magnetic, superconducting, and topological phases owing to their strong spin–orbit interaction. This study shows a method to synthesize such materials by eliminating the major synthesis bottleneck of low vapor pressure and difficulty in oxidation. This study serves as a “proof-of-concept” allowing us to 1) grow Pt, RuO 2 , and SrRuO 3 thin films by supplying Pt and Ru precursors at 65 to 100 °C in a low-temperature effusion cell, as opposed to the several thousand degrees Celsius needed using electron beam evaporators; 2) reveal bulk-like room-temperature resistivity; and 3) ultimately provide pathways to creating atomically precise quantum structures.

36 MATERIALS SCIENCE↗
NASA NTRS2002

Rudder/Fin Seals Investigated for the X-38 Re-Entry Vehicle

NASA is developing the X-38 vehicle that will demonstrate the technologies required for a potential crew return vehicle for the International Space Station. This vehicle would serve both as an ambulance for medical emergencies and as an evacuation vehicle for the space station. Control surfaces on the X-38 (body flaps and rudder/fin assemblies) require high temperature seals to limit hot gas ingestion and the transfer of heat to underlying low temperature structures. Working with the NASA Johnson Space Center, the Seals Team at the NASA Glenn Research Center completed a series of tests to further characterize baseline seal designs for the rudder/fin interfaces of the X-38. The structures of the rudder/fin assembly and its associated seals are shown in the the preceding illustration. Tests performed at Glenn indicated that exposure of the seals in a compressed state at simulated seal re-entry temperatures resulted in a large permanent set and loss of seal resiliency. This could be of concern because the seals are required to maintain contact with the sealing surfaces while the vehicle goes through the maximum re-entry heating cycle to prevent hot gases from leaking past the seals and damaging interior low-temperature structures. To simulate conditions in which the seals may become unloaded during use, such as when they take on a large permanent set, Glenn researchers performed room temperature flow and compression tests to determine seal flow rates, resiliency, and unit loads under minimal loads. Flow rates through an unloaded (i.e., 0-percent compression) double seal arrangement were twice those of a double seal compressed to the 20-percent design compression level. These flow rates are being used in thermal analyses to predict the effect of flow through the seals on over-all seal temperatures. Compression test results showed that seal unit loads and contact pressures were below the limits that Johnson had set as goals for the seals. In the rudder/fin seal location, the seals are in contact with shuttle thermal tiles and are moved across the tiles as the rudder is rotated during re-entry. Low seal unit loads and contact pressures are required to limit the loads on these tiles and minimize any damage that the seals could cause. A series of tests were performed on these seals in NASA Ames Research Center's arc jet facility. The arc jet facility approximates relevant thermal environments that a seal or other structure would be subjected to during extreme heating conditions such as those experienced during space vehicle re-entry. Eleven tests were completed, including one test in which no seal was installed in the gap to examine the flow of heat down into the gap. The seal was compressed between stationary insulation tiles and a movable elevon that was rotated during the test to deflect the arc jet exhaust into the seal gap. Peak seal temperatures as high as 2000 F were reached during the 5-min tests. Results of these tests indicate satisfactory performance of the seal for single-use (e.g., X-38) applications. The results of these tests were shared with the NASA Johnson Space Center and are being used to validate aerothermostructural analysis codes that predict seal temperatures under these conditions. The tests performed at Glenn have provided valuable information to Johnson about the performance of the seals that they are considering using in the rudder/fin location of the X-38 vehicle. Glenn and Johnson are currently defining what additional work needs to be done to develop the final rudder/fin seal design for the X-38 vehicle.

Dunlap, Patrick H., Jr.↗
DOE OSTI2021

Effect of substitutional doping and disorder on the phase stability, magnetism, and half-metallicity of Heusler alloys

Spintronics is the fast growing field that will play a key role in optimizing power consumption, memory, and processing capabilities of nanoelectronic devices. Heusler alloys are potential candidates for application in spintronics due to their room temperature (RT) half-metallicity, high Curie temperature, low lattice mismatch with most substrates, and strong control on electronic density of states at Fermi level. In this work, we investigate the effect of substitutional doping and disorder on the half-metallicity, phase stability, and magnetism of Heusler alloys using density functional theory methods. Our study shows that electronic and magnetic properties of half/full-Heusler alloys can be tuned by changing electron-count through controlled variation of chemical compositions of alloying elements. We provide a detailed discussion on the effect of substitutional doping and disorder on the tunability of half-metallic nature of Co 2 MnX and NiMnX based Heusler alloys, where X represents group 13–16 and period 3–6 elements of the periodic table. Based on the idea of electron count and disorder, we predicted a possible existence of thermodynamically stable half-metallic multicomponent bismuthides, for example, (CuNi 3 )Mn 4 Bi 4 and (ZnNi 7 )Mn 8 Bi 8 , through substitution doping at Ni site by specific Cu and Zn composition in half-Heusler NiMnBi. We believe that the design guide based on electron-counts presented for half-metals will play a key role in electronic-structure engineering of novel Heusler alloys for spintronic application, which will accelerate the development and synthesis of novel materials.

36 MATERIALS SCIENCE↗