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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Tailoring SnO 2 , (Mg,Zn)O, and Ga:(Mg,Zn)O electro-optical properties and stability for solar cells

The electron density, mobility, bandgap, and band alignment of transparent conducting oxides (TCOs) can be tailored by adjusting composition and stoichiometry, thereby enabling interface engineering for diverse semiconductor applications. For example, solar cell efficiency can change enormously by adjusting TCO properties. At the same time, these TCO properties can shift during the deposition of other layers, anneals, and device operation. An ideal TCO should have tunable but stable electro-optical properties. Here, we deposit SnO 2 , (Mg,Zn)O (MZO), and Ga:(Mg,Zn)O (GMZO) films on glass and measure electro-optical characteristics before and after reducing, inert, oxidizing, and CdCl2 anneals over a range of temperatures. Electron density generally increases in the progression from oxidizing to inert and reducing ambients. SnO 2 is relatively stable compared to MZO but has less flexibility for interface engineering. We investigate GMZO as a similar but more stable alternative to MZO.The addition of Ga to MZO has significant effects on electron density and improves electro-optical stability, which can be advantageous for semiconductor applications. Furthermore, we demonstrate that GMZO can be readily incorporated into solar cells.

14 SOLAR ENERGY↗
DOE OSTI2016

Porous CoFe{sub 2}O{sub 4} nanowire arrays on carbon cloth as binder-free anodes for flexible lithium-ion batteries

Highlights: • Hierarchal CoFe{sub 2}O{sub 4} nanowire arrays are directly grown on flexible carbon cloth. • Porous CoFe{sub 2}O{sub 4} nanowires are composed of many nanocrystals of 20–40 nm. • CoFe{sub 2}O{sub 4} nanowire arrays exhibit excellent rate capability and cycling stability. • Integrated CoFe{sub 2}O{sub 4}/carbon cloth electrodes show high flexibility and areal capacity. - Abstract: A three-dimensional CoFe{sub 2}O{sub 4} nanowire array on carbon cloth was fabricated with a hydrothermal method together with a post-annealing treatment. As a binder-free and flexible anode material for LIBs, it showed an improved electrochemical performance with high cycling stability and excellent rate capability. It exhibited an initial discharge capacity of 1615 mAh g{sup −1} and retained a reversible capacity of about 1204 mAh g{sup −1} after 200 cycles at a specific current of 500 mA g{sup −1}. The high capacity, outstanding rate performance and cycling stability can be attributed to the special configuration of hierarchal porous CoFe{sub 2}O{sub 4} nanowires on carbon cloth, which possess many advantages like short diffusion length, easy strain relaxation and fast electron transport. Moreover, the integrated CoFe{sub 2}O{sub 4} nanowires/carbon cloth electrode shows high flexibility and high areal capacity (2.41 mAh cm{sup −2}), which makes it suitable for use as a binder-free anode to build flexible LIBs.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effect of heterostructure engineering on electronic structure and transport properties of two-dimensional halide perovskites

Organic-inorganic halide perovskite solar cells have attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. More recent efforts show that the reduction from three- to two-dimensions (2D) of organic–inorganic halide perovskites promises an exciting opportunity to tune their electronic properties. Here, we explore the effect of reduced dimensionality and heterostructure engineering on the intrinsic material properties, such as energy stability, bandgap and transport properties of 2D hybrid organic–inorganic halide perovskites using first-principles density functional theory. We show that the energy stability of engineered perovskite heterostructures is significantly enhanced. The heterostructures with improved stability also show excellent transport properties similar to their bulk counterparts. Furthermore, these layered chemistries demonstrate the advantage of a broad range of tunable bandgaps and high-absorption coefficient in the visible spectrum. The proposed 2D heterostructured material holds potential for nano-optoelectronic devices as well as for effective photovoltaics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Large Area Transfer of Bismuth‐Based Layered Oxide Thin Films Using a Flexible Polymer Transfer Method

Magnetic and ferroelectric oxide thin films have long been studied for their applications in electronics, optics, and sensors. The properties of these oxide thin films are highly dependent on the film growth quality and conditions. To maximize the film quality, epitaxial oxide thin films are frequently grown on single-crystal oxide substrates such as strontium titanate (SrTiO 3 ) and lanthanum aluminate (LaAlO 3 ) to satisfy lattice matching and minimize defect formation. However, these single-crystal oxide substrates cannot readily be used in practical applications due to their high cost, limited availability, and small wafer sizes. One leading solution to this challenge is film transfer. In this demonstration, a material from a new class of multiferroic oxides is selected, namely bismuth-based layered oxides, for the transfer. A water-soluble sacrificial layer of Sr 3 Al 2 O 6 is inserted between the oxide substrate and the film, enabling the release of the film from the original substrate onto a polymer support layer. The films are transferred onto new substrates of silicon and lithium niobate (LiNbO 3 ) and the polymer layer is removed. These substrates allow for the future design of electronic and optical devices as well as sensors using this new group of multiferroic layered oxide films.

36 MATERIALS SCIENCE↗
NASA NTRS2010

Advanced Avionics and Processor Systems for a Flexible Space Exploration Architecture

The Advanced Avionics and Processor Systems (AAPS) project, formerly known as the Radiation Hardened Electronics for Space Environments (RHESE) project, endeavors to develop advanced avionic and processor technologies anticipated to be used by NASA s currently evolving space exploration architectures. The AAPS project is a part of the Exploration Technology Development Program, which funds an entire suite of technologies that are aimed at enabling NASA s ability to explore beyond low earth orbit. NASA s Marshall Space Flight Center (MSFC) manages the AAPS project. AAPS uses a broad-scoped approach to developing avionic and processor systems. Investment areas include advanced electronic designs and technologies capable of providing environmental hardness, reconfigurable computing techniques, software tools for radiation effects assessment, and radiation environment modeling tools. Near-term emphasis within the multiple AAPS tasks focuses on developing prototype components using semiconductor processes and materials (such as Silicon-Germanium (SiGe)) to enhance a device s tolerance to radiation events and low temperature environments. As the SiGe technology will culminate in a delivered prototype this fiscal year, the project emphasis shifts its focus to developing low-power, high efficiency total processor hardening techniques. In addition to processor development, the project endeavors to demonstrate techniques applicable to reconfigurable computing and partially reconfigurable Field Programmable Gate Arrays (FPGAs). This capability enables avionic architectures the ability to develop FPGA-based, radiation tolerant processor boards that can serve in multiple physical locations throughout the spacecraft and perform multiple functions during the course of the mission. The individual tasks that comprise AAPS are diverse, yet united in the common endeavor to develop electronics capable of operating within the harsh environment of space. Specifically, the AAPS tasks for the Federal fiscal year of 2010 are: Silicon-Germanium (SiGe) Integrated Electronics for Extreme Environments, Modeling of Radiation Effects on Electronics, Radiation Hardened High Performance Processors (HPP), and and Reconfigurable Computing.

Keys, Andrew S.↗
DOE OSTI2021

Assembly of Close–Packed Ferroelectric Polymer Nanowires via Interface–Epitaxy with ReS 2

The flexible, transparent, and low-weight nature of ferroelectric polymers makes them promising for wearable electronic and optical applications. To reach the full potential of the polarization-enabled device functionalities, large-scale fabrication of polymer thin films with well-controlled polar directions is called for, which remains a central challenge. The widely exploited Langmuir–Blodgett, spin-coating, and electrospinning methods only yield polymorphous or polycrystalline films, where the net polarization is compromised. Here, an easily scalable approach is reported to achieve poly(vinylidene fluoride-trifluoroethylene) P(VDF-TrFE) thin films composed of close-packed crystalline nanowires via interface-epitaxy with 1T'-ReS 2 . Upon controlled thermal treatment, uniform P(VDF-TrFE) films restructure into about 10 and 35 nm-wide (010)-oriented nanowires that are crystallographically aligned with the underlying ReS 2 , as revealed by high-resolution transmission electron microscopy. Piezoresponse force microscopy studies confirm the out-of-plane polar axis of the nanowire films and reveal coercive voltages as low as 0.1 V. Reversing the polarization can induce a conductance switching ratio of >10 8 in bilayer ReS 2 , over six orders of magnitude higher than that achieved by an untreated polymer gate. Lastly, this study points to a cost-effective route to large-scale processing of high-performance ferroelectric polymer thin films for flexible energy-efficient nanoelectronics.

crystalline nanowires↗
DOE OSTI2014

A novel electron gun for inline MRI-linac configurations

Purpose: This work introduces a new electron gun geometry capable of robust functioning in the presence of a high strength external magnetic field for axisymmetric magnetic resonance imaging (MRI)-linac configurations. This allows an inline MRI-linac to operate without the need to isolate the linear accelerator (linac) using a magnetic shield. This MRI-linac integration approach not only leaves the magnet homogeneity unchanged but also provides the linac flexibility to move along the magnet axis of symmetry if the source to target distance needs to be adjusted. Methods: Simple electron gun geometry modifications of a Varian 600C electron gun are considered and solved in the presence of an external magnetic field in order to determine a set of design principles for the new geometry. Based on these results, a new gun geometry is proposed and optimized in the fringe field of a 0.5 T open bore MRI magnet (GE Signa SP). A computer model for the 6 MeV Varian 600C linac is used to determine the capture efficiency of the new electron gun-linac system in the presence of the fringe field of the same MRI scanner. The behavior of the new electron gun plus the linac system is also studied in the fringe fields of two other magnets, a 1.0 T prototype open bore magnet and a 1.5 T GE Conquest scanner. Results: Simple geometrical modifications of the original electron gun geometry do not provide feasible solutions. However, these tests show that a smaller transverse cathode diameter with a flat surface and a slightly larger anode diameter could alleviate the current loss due to beam interactions with the anode in the presence of magnetic fields. Based on these findings, an initial geometry resembling a parallel plate capacitor with a hole in the anode is proposed. The optimization procedure finds a cathode-anode distance of 5 mm, a focusing electrode angle of 5°, and an anode drift tube length of 17.1 mm. Also, the linac can be displaced with ±15 cm along the axis of the 0.5 T magnet without capture efficiency reduction below the experimental value in zero field. In this range of linac displacements, the electron beam generated by the new gun geometry is more effectively injected into the linac in the presence of an external magnetic field, resulting in approximately 20% increase of the target current compared to the original gun geometry behavior at zero field. The new gun geometry can generate and accelerate electron beams in external magnetic fields without current loss for fields higher than 0.11 T. The new electron-gun geometry is robust enough to function in the fringe fields of the other two magnets with a target current loss of no more than 16% with respect to the current obtained with no external magnetic fields. Conclusions: In this work, a specially designed electron gun was presented which can operate in the presence of axisymmetric strong magnetic fringe fields of MRI magnets. Computer simulations show that the electron gun can produce high quality beams which can be injected into a straight through linac such as Varian 600C and accelerated with more efficiency in the presence of the external magnetic fields. Also, the new configuration allows linac displacements along the magnet axis in a range equal to the diameter of the imaging spherical volume of the magnet under consideration. The new electron gun-linac system can function in the fringe field of a MRI magnet if the field strength at the cathode position is higher than 0.11 T. The capture efficiency of the linac depends on the magnetic field strength and the field gradient. The higher the gradient the better the capture efficiency. The capture efficiency does not degrade more than 16%.

43 PARTICLE ACCELERATORS↗
NASA NTRS1996

The search for materials to mitigate spacecraft charging

As spacecraft orbit the earth, they encounter a variety of particles and radiation. Charged particles are common enough that a spacecraft can collect substantial charges on its surfaces. If these charges are not bled off, they can accumulate until electrostatic discharges occur between a charged surface and some lower-potential location on the craft. Electrostatic discharge (ESD) is the suspected culprit in a number of spacecraft failures. Silverized Teflon film has become the standard heat-reflecting outer layer of spacecraft because of its flexibility, chemical inertness, and low volatiles content. However, as spacecraft are designed to operate in orbits with greater probability of accumulating enough ions and electrons to create ESD, the Teflon-based thermal control blankets are becoming a liability. Unless stringent (and sometimes burdensome) shielding measures are taken, ESD can upset delicate electronic systems by upsetting or destroying components, interfering with radio signals, garbling internal instructions, and so on. As orbits become higher and more eccentric, as electronics become more sensitive, and as fault-free operation becomes more crucial, it is becoming necessary to find a replacement for silver/Teflon that has comparable strength, flexibility and chemical inertness, as well as a much lower potential for ESD. This is a report of the steps taken toward the goal of selecting a replacement for silver/Teflon during the Summer of 1995. It is a condensation of a much larger report available on request from the author. Three tasks were undertaken. Task 1 was to specify desirable properties for thermal control blankets. The second task was to collect data on materials properties from the literature and organize into a format useful for identifying candidate materials. The third task was to identify candidate materials and begin testing.

Losure, Nancy S.↗
DOE OSTI2020

Automotive Power Electronics and Electric Machine Thermal Management

The transition to modular and scalable electrified vehicle transportation requires technologies to improve power density within cost and reliability constraints to maximize vehicle platform flexibility. Key research challenges arise due to the limited packaging space, coolant distribution, electrical connections, and ambient temperatures. Challenges include thermal management for compact power-dense electric machines and the associated power electronics for power management within the vehicle. High-temperature silicon and wide-bandgap (WBG) based power electronics systems are of interest to enable compact and efficient electric drive systems. The higher temperatures present packaging challenges for thermal management and reliability. In this work, we provide an overview of research for thermal characteristics of materials, packages and thermal management approaches for enabling compact power dense automotive electric drive systems.

DIRECT ENERGY CONVERSION↗
DOE OSTI2022

Machine learning-assisted ultrafast flash sintering of high-performance and flexible silver–selenide thermoelectric devices

Flexible thermoelectric generators (TEGs) have shown immense potential for serving as a power source for wearable electronics and the Internet of Things. A key challenge preventing large-scale application of TEGs lies in the lack of a high-throughput processing method, which can sinter thermoelectric (TE) materials rapidly while maintaining their high thermoelectric properties. Herein, we integrate high-throughput experimentation and Bayesian optimization (BO) to accelerate the discovery of the optimum sintering conditions of silver–selenide TE films using an ultrafast intense pulsed light (flash) sintering technique. Due to the nature of the high-dimensional optimization problem of flash sintering processes, a Gaussian process regression (GPR) machine learning model is established to rapidly recommend the optimum flash sintering variables based on Bayesian expected improvement. For the first time, an ultrahigh-power factor flexible TE film (a power factor of 2205 μW m -1 K -2 with a zT of 1.1 at 300 K) is demonstrated with a sintering time less than 1.0 second, which is several orders of magnitude shorter than that of conventional thermal sintering techniques. Further, the films also show excellent flexibility with 92% retention of the power factor (PF) after 10 3 bending cycles with a 5 mm bending radius. In addition, a wearable thermoelectric generator based on the flash-sintered films generates a very competitive power density of 0.5 mW cm -2 at a temperature difference of 10 K. This work not only shows the tremendous potential of high-performance and flexible silver–selenide TEGs but also demonstrates a machine learning-assisted flash sintering strategy that could be used for ultrafast, high-throughput and scalable processing of functional materials for a broad range of energy and electronic applications.

25 ENERGY STORAGE↗
DOE OSTI2018

Electron Transport with Mobility, μ > 86 cm 2 /(V s), in a 74 nm Long Polyfluorene

The mobility of charges on conjugated polymers is a fundamentally important feature of these materials, but most fall far short of transport that might lead one to call them “molecular wires”. A commonly identified bottleneck is flexible dihedral angles between repeat units. Here we find a very high mobility, μ > 86 cm 2 /(V s), for electrons attached to polyfluorene polymers in isooctane, despite the presence of varied dihedral angles. In conclusion, the present data suggest that interactions with the surrounding medium may be a principal determinant of charge mobility.

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

Neutron scattering maps the higher-order assembly of NADPH-dependent assimilatory sulfite reductase

Precursor molecules for biomass incorporation must be imported into cells and made available to the molecular machines that build the cell. Sulfur-containing macromolecules require that sulfur be in its S2- oxidation state before assimilation into amino acids, cofactors, and vitamins that are essential to organisms throughout the biosphere. In α-proteobacteria, NADPH-dependent assimilatory sulfite reductase (SiR) performs the final six-electron reduction of sulfur. SiR is a dodecameric oxidoreductase composed of an octameric flavoprotein reductase (SiRFP) and four hemoprotein metalloenzyme oxidases (SiRHPs). SiR performs the electron transfer reduction reaction to produce sulfide from sulfite through coordinated domain movements and subunit interactions without release of partially reduced intermediates. Efforts to understand the electron transfer mechanism responsible for SiR’s efficiency are confounded by structural heterogeneity arising from intrinsically disordered regions throughout its complex, including the flexible linker joining SiRFP’s flavin-binding domains. As a result, high-resolution structures of SiR dodecamer and its subcomplexes are unknown, leaving a gap in the fundamental understanding of how SiR performs this uniquely large-volume electron transfer reaction. In this work, we use deuterium labeling, in vitro reconstitution, analytical ultracentrifugation (AUC), small-angle neutron scattering (SANS), and neutron contrast variation (NCV) to observe the relative subunit positions within SiR’s higher-order assembly. AUC and SANS reveal SiR to be a flexible dodecamer and confirm the mismatched SiRFP and SiRHP subunit stoichiometry. NCV shows that the complex is asymmetric, with SiRHP on the periphery of the complex and the centers of mass between SiRFP and SiRHP components over 100 Å apart. SiRFP undergoes compaction upon assembly into SiR’s dodecamer and SiRHP adopts multiple positions in the complex. The resulting map of SiR’s higher-order structure supports a cis/trans mechanism for electron transfer between domains of reductase subunits as well as between tightly bound or transiently interacting reductase and oxidase subunits.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Density functional thermodynamic description of spin, phonon and displacement degrees of freedom in antiferromagnetic-to-paramagnetic phase transition in YNiO 3

This work herein demonstrates a direct density functional description of the finite-temperature thermodynamic properties of solids exhibiting phase transitions through positional and spin symmetry breaking degrees of freedom. A classic example addressed here is the rare-earth (R) nickelates RNiO 3 where the ground state is characterized by crystallographic and magnetic (e.g., antiferromagnetic) long-range order (LRO), whereas the higher temperature paramagnetic phase manifests a range of local spin and positional symmetry breaking motifs with short-range order (SRO). Unlike time-dependent simulations of spin and positional degrees of freedom, in the present work, phases are described via a superposition of static configurations constructed by populating a periodic base lattice supercell allowing for the formation of energy lowing distribution of positional and spin local motifs. The thermal populations of the configurations in such a superposition phase are obtained from the energy-minimized Density Functional Theory (DFT)-calculated partition functions at different temperatures. This approach offers flexible inclusion of different physical contributions to the free energy, such as elastic, electronic and phonon free energies, all obtained from the same underlying DFT total energy calculations of periodic structures. The thermodynamic and magnetic properties of both LRO and SRO crystallographic and spin phases, including antiferromagnetic (AFM) to paramagnetic (PM) Néel phase transition in YNiO3 are studied. Including spin and phonon contributions, we find a DFT-calculated Néel temperature to be 144 K in satisfactory agreement with the experimental value of 145 K; whereas omitting the phonon contribution, one obtains a Néel temperature of 81 K. We present phonon contributions to the DFT-calculated temperature-dependent SRO, heat capacities, and the polymorphous distribution of nonzero local magnetic moments in the PM phase. This approach thus extends to finite temperatures the symmetry-broken DFT description of both the AFM and PM phases, demonstrating that a thermodynamic superposition approach based on symmetry broken configurations evaluated by a mean-field like DFT is sufficient to obtain a consistent description of the thermal physics of the AFM, PM phases and their interconversion in 3d oxides illustrated by YNiO 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2020

3D printed graphene-based self-powered strain sensors for smart tires in autonomous vehicles

The transition of autonomous vehicles into fleets requires an advanced control system design that relies on continuous feedback from the tires. Smart tires enable continuous monitoring of dynamic parameters by combining strain sensing with traditional tire functions. Here, we provide breakthrough in this direction by demonstrating tire-integrated system that combines direct mask-less 3D printed strain gauges, flexible piezoelectric energy harvester for powering the sensors and secure wireless data transfer electronics, and machine learning for predictive data analysis. Ink of graphene based material was designed to directly print strain sensor for measuring tire-road interactions under varying driving speeds, normal load, and tire pressure. A secure wireless data transfer hardware powered by a piezoelectric patch is implemented to demonstrate self-powered sensing and wireless communication capability. Combined, this study significantly advances the design and fabrication of cost-effective smart tires by demonstrating practical self-powered wireless strain sensing capability.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2018

Effect of glycine functionalization of 2D titanium carbide (MXene) on charge storage

Restacking of two-dimensional (2D) flakes reduces the accessibility of electrolyte ions and is a problem in energy storage and other applications. Organic molecules can be used to prevent restacking and keep the interlayer space open. In this paper, we report on a combined theoretical and experimental investigation of the interaction between 2D titanium carbide (MXene), Ti 3 C 2 T x , and glycine. From first principle calculations, we presented the functionalization of glycine on the Ti 3 C 2 O 2 surface, evidenced by the shared electrons between Ti and N atoms. To experimentally validate our predictions, we synthesized flexible freestanding films of Ti 3 C 2 T x /glycine hybrids. X-ray diffraction and X-ray photoelectron spectroscopy confirmed the increased interlayer spacing and possible Ti–N bonding, respectively, which agree with our theoretical predictions. Finally, the Ti 3 C 2 T x /glycine hybrid films exhibited an improved rate and cycling performances compared to pristine Ti 3 C 2 T x , possibly due to better charge percolation within expanded Ti 3 C 2 T x .

36 MATERIALS SCIENCE↗
DOE OSTI2023

Highly transferable atomistic machine-learning potentials from curated and compact datasets across the periodic table

Machine learning atomistic potentials trained using density functional theory (DFT) datasets allow for the modeling of complex material properties with near-DFT accuracy while imposing a fraction of its computational cost. The curation of the DFT datasets can be extensive in size and time-consuming to train and refine. In this study, we focus on addressing these barriers by developing minimalistic and flexible datasets for many elements in the periodic table regardless of their mass, electronic configuration, and ground state lattice. These DFT datasets have on average, ~4000 different structures and 27 atoms per structure, which we found sufficient to maintain the predictive accuracy of DFT properties and notably with high transferability. We envision these highly curated training sets as starting points for the community to expand, modify, or use with other machine learning atomistic potential models, whatever may suit individual needs, further accelerating the utilization of machine learning as a tool for material design and discovery.

42 ENGINEERING↗
DOE OSTI2014

Improved thermoelectric power output from multilayered polyethylenimine doped carbon nanotube based organic composites

By appropriately selecting the carbon nanotube type and n-type dopant for the conduction layers in a multilayered carbon nanotube composite, the total device thermoelectric power output can be increased significantly. The particular materials chosen in this study were raw single walled carbon nanotubes for the p-type layers and polyethylenimine doped single walled carbon nanotubes for the n-type layers. The combination of these two conduction layers leads to a single thermocouple Seebeck coefficient of 96 ± 4 μVK{sup −1}, which is 6.3 times higher than that previously reported. This improved Seebeck coefficient leads to a total power output of 14.7 nW per thermocouple at the maximum temperature difference of 50 K, which is 44 times the power output per thermocouple for the previously reported results. Ultimately, these thermoelectric power output improvements help to increase the potential use of these lightweight, flexible, and durable organic multilayered carbon nanotube based thermoelectric modules in low powered electronics applications, where waste heat is available.

77 NANOSCIENCE AND NANOTECHNOLOGY↗