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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Symmetry progression and band vs Mott character of CdPS 3 under pressure

Complex chalcogenides are renowned for their tunable electronic, magnetic, and optical properties under external stimuli. The MPX 3 family (M = Mn, Ni, Co, V; X = S, Se) is a platform for many exciting discoveries—especially under compression—although CdPS3 is thought to be different because the Cd center possesses a filled 4d shell, which precludes Mottness. Here, we combine synchrotron-based infrared absorbance and Raman scattering spectroscopies with diamond anvil cell techniques, complementary lattice dynamics calculations, and an analysis of the energy landscape to reveal a series of structural phase transitions in CdPS 3 . We find four distinct pressure-driven transitions, with low frequency modes detectable over the full 35 GPa range of our investigation. A group–subgroup analysis along with our first-principles calculations allows us to partially unravel the space group sequence. For instance, the first critical pressure is a monoclinic C2/m to trigonal $\overline{R}$3 transition at 10 GPa. Despite the softness and overall sensitivity to pressure, we do not locate an insulator-to-metal transition in this pressure range, indicating that the energy scale for gap closure is significantly higher than expected. We discuss these findings in terms of force-induced color change and Mott vs band character in this system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Tuning the Conductivity of Hexa-Zirconium(IV) Metal–Organic Frameworks by Encapsulating Heterofullerenes

Electrical conductivity in metal–organic frameworks (MOFs) has a great potential for energy storage applications and electrocatalysis. Zirconium-based MOFs such as NU-901 and NU-1000 have a low electrical conductivity due to the redox innocence of Zr–oxo bonds. Recently, it has been shown that the electrical conductivity of NU-901 can be increased by 11 orders of magnitude by physically encapsulating fullerene (C 60 ) in its diamond pore. This effect is due to the host–guest interaction between the electron-rich 1,3,6,8-tetrakis(p-benzoate)pyrene (TBAPy 4– ) organic linkers of NU-901 (host) and the electron-poor fullerene (guest). Herein, we used density functional theory to study heterofullerene (C 59 X; X = B, Al, Ga, In, Si, Ge, and Sn) encapsulation in NU-901. Furthermore, our study suggests that encapsulated heterofullerenes enhance the electrical conductivity of the NU-901 MOF even further than C 60 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Field Emission Current Transfer for Homopolar Machines

With the increasing electrification of transportation, the need for high power density electric machines is higher than ever. The required specific power for the more demanding applications, such as airplane propulsion, is over 20 kW/kg for multi-megawatt range power levels. Fully superconducting synchronous machines could reach the required performance, but significant challenges remain to be addressed such as AC losses management and rotating cryogenics implementation. Homopolar machines constitute the simplest electro-mechanical conversion systems possible, however the difficulty of establishing reliable and efficient low voltage, high DC current transfer from a stationary to a rotating system has prevented homopolar machines from competing with AC electrical machines. While sliding contacts or liquid metal contacts are feasible, they lead to high losses, high maintenance requirements and the use of environmentally unfriendly materials. We investigated field emission current transfer as an alternative to sliding contacts. We have demonstrated field emission current transfer in vacuum between a copper electrode and carbon nanotubes and diamond pyramids to evaluate the feasibility of contact-free current transfer for homopolar machines. The initial field emission testing was successfully demonstrated with current densities in the 10 mA/cm 2 range. The initial experiments validated the concept and supported the development of a roadmap for the development of contactless current transfer for homopolar machines, helped understand the limitations of the current test system and identify the key parameters that will lead to better performance.

99 GENERAL AND MISCELLANEOUS↗
NASA NTRS2004

Solar Sail Material Performance Property Response to Space Environmental Effects

The National Aeronautics and Space Administration's (NASA) Marshall Space Flight Center (MSFC) continues research into the utilization of photonic materials for spacecraft propulsion. Spacecraft propulsion, using photonic materials, will be achieved using a solar sail. A solar sail operates on the principle that photons, originating from the sun, impart pressure to the sail and therefore provide a source for spacecraft propulsion. The pressure imparted to a solar sail can be increased, up to a factor of two if the sun-facing surface is perfectly reflective. Therefore, these solar sails are generally composed of a highly reflective metallic sun-facing layer, a thin polymeric substrate and occasionally a highly emissive back surface. Near term solar sail propelled science missions are targeting the Lagrange point 1 (L1) as well as locations sunward of L1 as destinations. These near term missions include the Solar Polar Imager' and the L1 Diamond '. The Environmental Effects Group at NASA's Marshall Space Fliglit Center (MSFC) continues to actively characterize solar sail material in preparation for these near term solar sail missions. Previous investigations indicated that space environmental effects on sail material thermo-optical properties were minimal and would not significantly affect the propulsion efficiency of the sail3-'. These investigations also indicated that the sail material mechanical stability degrades with increasing radiation exposure. This paper will further quantify the effect of space environmental exposure on the mechanical properties of candidate sail materials. Candidate sail materials for these missions include Aluminum coated Mylar TM, Teonexm, and CP1 (Colorless Polyimide). These materials were subjected to uniform radiation doses of electrons and protons in individual exposures sequences. Dose values ranged from 100 Mrads to over 5 Grads. The engineering performance property responses of thermo-optical and mechanical properties were characterized. The contribution of Near Ultraviolet (NUV) radiation combined with electron and proton radiation was also investigated. Conclusions will be presented providing a gauge of measure for engineering performance stability for sails operating in the L1 space environment.

Edwards, David L.↗
NASA NTRS2004

Space Environmental Effects on Candidate Solar Sail Materials

The National Aeronautics and Space Administration's (NASA) Marshall Space Flight Center (MSFC) continues research into the utilization of photonic materials for spacecraft propulsion. Spacecraft propulsion, using photonic materials, will be achieved using a solar sail. A solar sail operates on the principle that photons, originating from the sun, impart pressure to the sail and therefore provide a source for spacecraft propulsion. The pressure imparted ot a solar sail can be increased, up to a factor of two, if the sun-facing surface is perfectly reflective. Therefore, these solar sails are generally composed of a highly reflective metallic sun-facing layer, a thin polymeric substrate and occasionally a highly emissive back surface. Near term solar sail propelled science missions are targeting the Lagrange point 1 (L1) as well as locations sunward of L1 as destinations. These near term missions include the Solar Polar Imager and the L1 Diamond. The Environmental Effects Group at NASA's Marshall Space Flight Center (MSFC) continues to actively characterize solar sail material in preparation for these near term solar sail missions. Previous investigations indicated that space environmental effects on sail material thermo-optical properties were minimal and would not significantly affect the propulsion efficiency of the sail. These investigations also indicated that the sail material mechanical stability degrades with increasing radiation exposure. This paper will further quantify the effect of space environmental exposure on the mechanical properties of candidate sail materials. Candidate sail materials for these missions include Aluminum coated Mylar, Teonex, and CP1 (Colorless Polyimide). These materials were subjected to uniform radiation doses of electrons and protons in individual exposures sequences. Dose values ranged from 100 Mrads to over 5 Grads. The engineering performance property responses of thermo-optical and mechanical properties were characterized. The contribution of Near Ultraviolet (NUV) radiation combined with electron and proton radiation was also investigated.

Edwards, David L.↗
NASA NTRS2004

Solar Sail Material Performance Property Response to Space Environmental Effects

The National Aeronautics and Space Administration's (NASA) Marshall Space Flight Center (MSFC) continues research into the utilization of photonic materials for spacecraft propulsion. Spacecraft propulsion, using photonic materials, will be achieved using a solar sail. A solar sail operates on the principle that photons, originating from the sun, impart pressure to the sail and therefore provide a source for spacecraft propulsion. The pressure imparted to a solar sail can be increased, up to a factor of two, if the sun-facing surface is perfectly reflective. Therefore, these solar sails are generally composed of a highly reflective metallic sun-facing layer, a thin polymeric substrate and occasionally a highly emissive back surface. Near term solar sail propelled science missions are targeting the Lagrange point 1 (Ll) as well as locations sunward of L1 as destinations. These near term missions include the Solar Polar Imager and the L1 Diamond. The Environmental Effects Group at NASA s Marshall Space Flight Center (MSFC) continues to actively characterize solar sail material in preparation for these near term solar sail missions. Previous investigations indicated that space environmental effects on sail material thermo-optical properties were minimal and would not significantly affect the propulsion efficiency of the sail. These investigations also indicated that the sail material mechanical stability degrades with increasing radiation exposure. This paper will further quantify the effect of space environmental exposure on the mechanical properties of candidate sail materials. Candidate sail materials for these missions include Aluminum coated Mylar[TM], Teonex[TM], and CPl (Colorless Polyimide). These materials were subjected to uniform radiation doses of electrons and protons in individual exposures sequences. Dose values ranged from 100 Mrads to over 5 Grads. The engineering performance property responses of thermo-optical and mechanical properties were characterized. The contribution of Near Ultraviolet (NUV) radiation combined with electron and proton radiation was also investigated.

Edwards, David L.↗
DOE OSTI2020

Imaging viscous flow of the Dirac fluid in graphene

The electron–hole plasma in charge-neutral graphene is predicted to realize a quantum critical system in which electrical transport features a universal hydrodynamic description, even at room temperature. This quantum critical ‘Dirac fluid’ is expected to have a shear viscosity close to a minimum bound, with an interparticle scattering rate saturating1 at the Planckian time, the shortest possible timescale for particles to relax. Although electrical transport measurements at finite carrier density are consistent with hydrodynamic electron flow in graphene a clear demonstration of viscous flow at the charge-neutrality point remains elusive. In this work, we directly image viscous Dirac fluid flow in graphene at room temperature by measuring the associated stray magnetic field. Nanoscale magnetic imaging is performed using quantum spin magnetometers realized with nitrogen vacancy centres in diamond. Scanning single-spin and wide-field magnetometry reveal a parabolic Poiseuille profile for electron flow in a high-mobility graphene channel near the charge-neutrality point, establishing the viscous transport of the Dirac fluid. This measurement is in contrast to the conventional uniform flow profile imaged in a metallic conductor and also in a low-mobility graphene channel. Furthermore, via combined imaging and transport measurements, we obtain viscosity and scattering rates, and observe that these quantities are comparable to the universal values expected at quantum criticality. This finding establishes a nearly ideal electron fluid in charge-neutral, high-mobility graphene at room temperature4. Our results will enable the study of hydrodynamic transport in quantum critical fluids relevant to strongly correlated electrons in high-temperature superconductors9. This work also highlights the capability of quantum spin magnetometers to probe correlated electronic phenomena at the nanoscale.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Probing the Electronic Band Gap of Solid Hydrogen by Inelastic X-Ray Scattering up to 90 GPa

Metallization of hydrogen as a key problem in modern physics is the pressure-induced evolution of the hydrogen electronic band from a wide-gap insulator to a closed gap metal. However, due to its remarkably high energy, the electronic band gap of insulating hydrogen has never before been directly observed under pressure. Using high-brilliance, high-energy synchrotron radiation, we developed an inelastic x-ray probe to yield the hydrogen electronic band information in situ under high pressures in a diamond-anvil cell. Here, the dynamic structure factor of hydrogen was measured over a large energy range of 45 eV. The electronic band gap was found to decrease linearly from 10.9 to 6.57 eV, with an 8.6 times densification (ρ/ρ 0 ~ 8.6 ) from zero pressure up to 90 GPa.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1974

Study of the use of Metal-Oxide-Silicon (MOS) devices for particulate detection and monitoring in the earth's atmosphere

A metal-oxide-silicon (MOS) capacitor-type particulate sensor was evaluated for use in atmospheric measurements. An accelerator system was designed and tested for the purpose of providing the necessary energy to trigger the MOS-type sensor. The accelerator system and the MOS sensor were characterized as a function of particle size and velocity. Diamond particles were used as particulate sources in laboratory tests. Preliminary tests were performed in which the detector was mounted on an aircraft and flown in the vicinity of coal-fired electric generating plants.

Brooks, A. D.↗
NASA NTRS2002

Parametric Study of Carbon Nanotube Production by Laser Ablation Process

Carbon nanotubes form a new class of nanomaterials that are presumed to have extraordinary mechanical, electrical and thermal properties. The single wall nanotubes (SWNTs) are estimated to be 100 times stronger than steel with 1/6th the weight; electrical carrying capacity better than copper and thermal conductivity better than diamond. Applications of these SWNTs include possible weight reduction of aerospace structures, multifunctional materials, nanosensors and nanoelectronics. Double pulsed laser vaporization process produces SWNTs with the highest percentage of nanotubes in the output material. The normal operating conditions include a green laser pulse closely followed by an infrared laser pulse. Lasers ab late a metal-containing graphite target located in a flow tube maintained in an oven at 1473K with argon flow of 100 sccm at a 500 Torr pressure. In the present work a number of production runs were carried out, changing one operating condition at a time. We have studied the effects of nine parameters, including the sequencing of the laser pulses, pulse separation times, laser energy densities, the type of buffer gas used, oven temperature, operating pressure, flow rate and inner flow tube diameters. All runs were done using the same graphite target. The collected nanotube material was characterized by a variety of analytical techniques including scanning electron microscopy (SEM), transmission electron microscopy (TEM), Raman and thermo gravimetric analysis (TGA). Results indicate trends that could be used to optimize the process and increase the efficiency of the production process.

Arepalli, Sivaram↗
DOE OSTI2020

Computationally Directed Discovery of MoBi 2

Incorporating bismuth, the heaviest element stable to radioactive decay, into new materials enables the creation of emergent properties such as permanent magnetism, superconductivity, and nontrivial topology. Understanding the factors that drive Bi reactivity is critical for the realization of these properties. Using pressure as a tunable synthetic vector, we can access unexplored regions of phase space to foster reactivity between elements that do not react under ambient conditions. Furthermore, combining computational and experimental methods for materials discovery at high-pressures provides broader insight into the thermodynamic landscape than can be achieved through experiment alone, informing our understanding of the dominant chemical factors governing structure formation. Herein, we report our combined computational and experimental exploration of the Mo–Bi system, for which no binary intermetallic structures were previously known. Using the ab initio random structure searching (AIRSS) approach, we identified multiple synthetic targets between 0–50 GPa. Highpressure in situ powder X-ray diffraction experiments performed in diamond anvil cells confirmed that Mo–Bi mixtures exhibit rich chemistry upon the application of pressure, including experimental realization of the computationally predicted CuAl 2 -type MoBi 2 structure at 35.8(5) GPa. Electronic structure and phonon dispersion calculations on MoBi 2 revealed a correlation between valence electron count and bonding in high-pressure transition metal–Bi structures as well as identified two dynamically stable ambient pressure polymorphs. Our study demonstrates the power of the combined computational–experimental approach in capturing highpressure reactivity for efficient materials discovery.

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

Cryogenic Carbon Monoxide Oxidation on Cuprous Oxide

Performing oxidation reactions at low temperatures using earth-abundant materials is crucial for advancing solutions for sustainable chemistry. CO oxidation serves as a benchmark reaction to characterize oxidation and to advance fundamental concepts in surface chemistry. While there are several examples of CO oxidation occurring on metal oxides at low temperatures, from 300 K to ∼200 K, reactivity in the cryogenic temperature regime typically requires a metal nanoparticle on a metal oxide. Here, we show oxygen atoms on the (111) facet of Cu 2 O react with CO to form CO 2 at temperatures below 100 K. Combining spectroscopic experimental evidence with calculations, we propose a low barrier path for CO oxidation at reconstructed surface sites on Cu 2 O(111). This finding is a rare example of an earth-abundant metal oxide, in this case copper, that can provide highly reactive multifunctional sites, enabling both adsorption and reaction fundamental steps toward the efficient heterogeneous oxidation of chemicals.

36 MATERIALS SCIENCE↗
DOE OSTI2024

High‐Pressure Synthesis of Ultra‐Incompressible, Hard and Superconducting Tungsten Nitrides

Abstract Transition metal nitrides, particularly those of 5 d metals, are known for their outstanding properties, often relevant for industrial applications. Among these metal elements, tungsten is especially attractive given its low cost. In this high‐pressure investigation of the W–N system, two novel ultra‐incompressible tungsten nitride superconductors, namely W 2 N 3 and W 3 N 5 , are successfully synthesized at 35 and 56 GPa, respectively, through a direct reaction between N 2 and W in laser‐heated diamond anvil cells. Their crystal structure is determined using synchrotron single‐crystal X‐ray diffraction. While the W 2 N 3 solid's sole constituting nitrogen species are N 3‐ units, W 3 N 5 features both discrete N 3‐ as well as N 2 4‐ pernitride anions. The bulk modulus of W 2 N 3 and W 3 N 5 is experimentally determined to be 380(3) and 406(7) GPa, and their ultra‐incompressible behavior is rationalized by their constituting WN 7 polyhedra and their linkages. Importantly, both W 2 N 3 and W 3 N 5 are recoverable to ambient conditions and stable in air. Density functional theory calculations reveal W 2 N 3 and W 3 N 5 to have a Vickers hardness of 30 and 34 GPa, and superconducting transition temperatures at ambient pressure (50 GPa) of 11.6 K (9.8 K) and 9.4 K (7.2 K), respectively. Additionally, transport measurements performed at 50 GPa on W 2 N 3 corroborate with the calculations.

Chemistry↗
NASA NTRS1984

Dielectric based submillimeter backward wave oscillator circuit

A ladder circuit especially useful in backward wave oscillators operating in the 500 GHz to 2000 GHz range has a waveguide with transversely orientated slabs which contact an upper wall of the waveguide. The edges of the slabs adjacent to the physical center of waveguide are curved segments and stubs of electrically conductive, nonmagnetic material. The ends of slabs include metal layers at opposite ends to provide a conductive leakage path. A ridge bar is attached to the inside of the bottom wall of the waveguide and includes a concave upper surface which partially straddles the electron beam. The novelty of the invention lies in the ladder structure compared of thin, vapor deposited rungs supported on the edge of diamond slabs; each rung having a curved segment which straddles the electron beam together with a ridge bar which also straddles the electron beam.

Kosmahl, H. G.↗
NASA NTRS2011

Thermally Conductive Tape Based on Carbon Nanotube Arrays

To increase contact conductance between two mating surfaces, a conductive tape has been developed by growing dense arrays of carbon nanotubes (CNTs, graphite layers folded into cylinders) on both sides of a thermally conductive metallic foil. When the two mating surfaces are brought into contact with the conductive tape in between, the CNT arrays will adhere to the mating surface. The van der Waals force between the contacting tubes and the mating surface provides adhesion between the two mating surfaces. Even though the thermal contact conductance of a single tube-to-tube contact is small, the tremendous amount of CNTs on the surface leads to a very large overall contact conductance. Interface contact thermal resistance rises from the microroughness and the macroscopic non-planar quality of mating surfaces. When two surfaces come into contact with each other, the actual contact area may be much less than the total area of the surfaces. The real area of contact depends on the load, the surface roughness, and the elastic and inelastic properties of the surface. This issue is even more important at cryogenic temperatures, where materials become hard and brittle and vacuum is used, which prevents any gas conduction through the interstitial region. A typical approach to increase thermal contact conductance is to use thermally conducting epoxies or greases, which are not always compatible with vacuum conditions. In addition, the thermal conductivities of these compounds are often relatively low. The CNTs used in this approach can be metallic or semiconducting, depending on the folding angle and diameter. The electrical resistivity of multiwalled carbon nanotubes (MWCNTs) has been reported. MWCNTs can pass a current density and remain stable at high temperatures in air. The thermal conductivity of a MWCNT at room temperature is measured to be approximately 3,000 W/m-K, which is much larger than that of diamond. At room temperature, the thermal conductance of a 0.3 sq cm array of CNTs was measured to be as high as 10 W/K. The high thermal conductivity and the nanoscale size make CNTs ideal as thermal interface materials. The CNT-based thermal tape can be used for the thermal management of microelectronic packages and electronic systems. It also can be integrated with current device technology and packaging. The material would allow for an efficient method to manage excess heat generation without requiring any additional power. Lastly, the CNT tape can be used to enhance thermal contact conductance across two mating surfaces on some NASA missions.

Kashani, Ali↗
NASA NTRS1993

New materials: Fountainhead for new technologies and new science

The role of materials as the benchmark technologies which give epochs of human history their names continues into the present. The discovery of new materials has nearly always been the source of new materials science, and frequently of new technologies. This paper analyzes the actual processes by which new materials are synthesized, i.e. whether driven by serendipitous observations, new knowledge is pulled by the market, or integrated into a technological thrust. This analysis focuses on modern ceramic materials discoveries, since World War 2 and uses 45 years experience in materials synthesis in the author's own laboratory as case studies. A dozen different families of materials or processes are involved: hydrothermal reactions; sol-gel processing; clays and zeolites; electroceramics; zero expansion ceramics; diamond films; and radioactive waste host phases. Nanocomposite concepts introduced by the author a decade ago offer an entire, large, new class of materials which will dominate synthesis for the next period. The future of materials research for the next 25 years cannot be extrapolated from the past 25 years. We are near the asymptote for materials utilization in most metals. Likewise we are approaching saturation in improvement of many useful properties. Justifying much further 'basic' R/D for incremental improvement in civilian-oriented industries will not be easy. In materials synthesis, the near-term future is sure to emphasize not new phases, but tailored micro- and nanocomposites for chemical, electrical, optical, and magnetic uses. Unexpected new discoveries such as the Lanxide process may offer rarer chances for step function advances. The new structure of knowledge management will rely less on local research than on integration of worldwide inputs. Better scientific and technological opportunities will lie in designing knowledge intensive materials to meet the new environmental and conservation goals, and the human needs of the very large numbers at the bottom of the socio-economic structures of the world.

Rustum, Roy↗
DOE OSTI2024

Monte Carlo Explicitly Correlated Second-Order Many-Body Green’s Function Calculations of Semiconductor Band Gaps

A systematically converging series of ab initio, post-density-functional, size-consistent, electron-correlated approximations is desired for predictive computing of felectronic band structures of insulating, semiconducting, and metallic solids. A series that meets all of these desiderata (except the applicability to metals) is ab initio many-body Green's function theory based on Gaussian-type-orbital (GTO) basis sets. Here, its leading-order approximation, the second-order Green's function (GF2) method in the diagonal and frequency-independent approximations with the aug-cc-pVDZ basis set, is applied to the fundamental band gaps of three semiconductors (diamond, silicon, and silicon carbide in the zincblende structure) using cluster models. Corrections are made to the basis-set-incompleteness errors by the explicit-correlation (F12) ansatz (GF2-F12) for the valence band edges. The crystals are modeled as surface-passivated clusters of increasing sizes, whose wave functions are expanded by up to 2709 GTO basis functions. Immense computational costs of these calculations are overcome by the highly scalable stochastic algorithm of the Monte Carlo GF2-F12 method, whose operation cost per state increases only as a cubic power of system size, which has a tiny memory footprint and easily achieves near-perfect parallel efficiency on thousands of CPUs or on hundreds of GPUs. The correlated, F12-corrected highest-occupied and lowest-unoccupied molecular-orbital energy (HOMO-LUMO) gap is 5.78 ± 0.07 eV for C 87 H 76 as compared with the experimental value of the fundamental (indirect) band gap of bulk diamond at 5.48 eV. The correlated, F12-corrected HOMO-LUMO gaps for Si 75 H 76 and Si 32 C 43 H 76 are 2.56 ± 0.15 eV and 3.50 ± 0.12 eV, respectively, which are expected to decrease further with increasing cluster sizes. As a result, the experimental fundamental (indirect) band gaps of bulk silicon and silicon carbide are 1.17 eV and 2.42 eV, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗