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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 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Traditional Semiconductors in the Two-Dimensional Limit

Interest in two-dimensional materials has exploded in recent years. Not only are they studied due to their novel electronic properties, such as the emergent Dirac fermion in graphene, but also as a new paradigm in which stacking layers of distinct two-dimensional materials may enable different functionality or devices. Here, through first-principles theory, we reveal a large new class of two-dimensional materials which are derived from traditional III-V, II-VI, and I-VII semiconductors. It is found that in the ultrathin limit the great majority of traditional binary semiconductors studied (a series of 28 semiconductors) are not only kinetically stable in a two-dimensional double layer honeycomb structure, but more energetically stable than the truncated wurtzite or zinc-blende structures associated with three dimensional bulk. These findings both greatly increase the landscape of two-dimensional materials and also demonstrate that in the double layer honeycomb form, even ordinary semiconductors, such as GaAs, can exhibit exotic topological properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1977

Extraction of the large eddy structure of a turbulent boundary layer

Much attention is currently being focused on turbulence modeling by separation of large-scale and small-scale turbulence. One major difficulty with this method is the problem of separating and defining the large-scale structure. In this paper, a method is presented which does this separation by analyzing time-averaged, two-point double velocity correlation measurements. The basis of the method is a maximization of the inner product of a candidate velocity field with the measured turbulent velocity field. An eigenvalue problem results, whose solution provides a set of orthogonal eigenfunctions associated with specific modes of turbulent motion. The large-scale eddy, containing most of the turbulent energy, is associated with the first (largest) mode. The turbulent velocity field is then represented as a sum of the eigenfunctions. A short description of the equations is given, the methods of solution are discussed, and some results for a two-dimensional fully developed turbulent boundary layer are presented.

Lemmerman, L. A.↗
NASA NTRS2015

Environmental Effects on Long Term Displacement Data of Woven Fabric Webbings Under Constant Load for Inflatable Structures

An experimental study of the effects of environmental temperature and humidity conditions on long-term creep displacement data of high strength Kevlar and VectranTM woven fabric webbings under constant load for inflatable structures is presented. The restraint layer of an inflatable structure for long-duration space exploration missions is designed to bear load and consists of an assembly of high strength webbings. Long-term creep displacement data of webbings can be utilized by designers to validate service life parameters of restraint layers of inflatable structures. Five groups of high-strength webbings were researched over a two year period. Each group had a unique webbing length, load rating, applied load, and test period. The five groups consisted of 1.) 6K Vectran webbings loaded to 49% ultimate tensile strength (UTS), 2.) 6K Vectran webbings loaded to 55% UTS, 3.) 12.5K Vectran webbings loaded to 22% UTS, 4.) 6K Kevlar webbings loaded to 40% and 43% UTS, and 5.) 6K Kevlar webbings loaded to 48% UTS. Results show that all webbing groups exhibit the initial two stages of three of a typical creep curve of an elastic material. Results also show that webbings exhibit unique local wave patterns over the duration of the test period. Data indicate that the local pattern is primarily generated by daily variations in relative humidity values within the test facility. Data indicate that after a three to six month period, where webbings reach a steady-state creep condition, an annual sinusoidal displacement pattern is exhibited, primarily due to variations in annual mean temperature values. Data indicates that variations in daily temperature values and annual mean humidity values have limited secondary effects on creep displacement behavior. Results show that webbings in groups 2 and 5 do not exhibit well defined annual displacement patterns because the magnitude of the applied loads cause large deformations, and data indicate that material yielding within a webbing tends to neutralize the annual sinusoidal displacement pattern. Study indicates that applied load, environmental effects, mechanical strength, coefficient of thermal expansion, and hygroscopic properties of webbings are fundamental requirements for quantifying accurate creep displacements and behaviors over multiple year time periods. Results from a study of the environmental effects on long-term creep displacement data of Kevlar and Vectran woven webbings are presented to increase the knowledge base of webbing materials and to enhance designs of inflatable space structures for long-duration space missions.

Kenner, WInfred S.↗
NASA NTRS2010

Three-dimensional structural damage localization system and method using layered two-dimensional array of capacitance sensors

A system and method for detecting damage to a structure is provided. The system includes a voltage source and at least one capacitor formed as a layer within the structure and responsive to the voltage source. The system also includes at least one sensor responsive to the capacitor to sense a voltage of the capacitor. A controller responsive to the sensor determines if damage to the structure has occurred based on the variance of the voltage of the capacitor from a known reference value. A method for sensing damage to a structure involves providing a plurality of capacitors and a controller, and coupling the capacitors to at least one surface of the structure. A voltage of the capacitors is sensed using the controller, and the controller calculates a change in the voltage of the capacitors. The method can include signaling a display system if a change in the voltage occurs.

Curry, Mark A↗
DOE OSTI2026

Leveraging Polymorphism in YbCuBi to Map Transport and Elastic Properties

AMX Zintl compounds with the hexagonal ZrBeSi structure have gained significant attention for their remarkable vacancy tolerance and low thermal conductivity. Their 2D honeycomb sublattice, composed of M–X covalent bonds, is believed to contribute to high anharmonicity and unusual thermal transport properties. In this study, we explore the temperature-dependent polymorphism of YbCuBi as a model system to investigate the relationship between the structure and elastic and thermal transport properties in AMX Zintls. YbCuBi undergoes a structural transition from the “flat” Cu–Bi layers in the ZrBeSi structure to corrugated layers in the LiGaGe structure below 410 K, resulting in a distortion of its centrosymmetric structure. To probe the effects of this crystallographic transition, we employ inelastic neutron scattering and temperature-dependent resonant ultrasound spectroscopy. These experimental findings, coupled with first-principles calculations and thermal conductivity measurements, allow us to elucidate a direct relationship between corrugation of the honeycomb lattice and the observed changes in elastic and thermal transport properties. These insights can be extended to other Zintl phases with similar structure types, providing a platform for the rational design of functional materials with tailored thermal properties.

Chemical structure↗
DOE OSTI2017

The structure of terrestrial bodies: Impact heating, corotation limits, and synestias

During accretion, terrestrial bodies attain a wide range of thermal and rotational states, which are accompanied by significant changes in physical structure (size, shape, pressure and temperature profile, etc.). However, variations in structure have been neglected in most studies of rocky planet formation and evolution. Here we present a new code, the Highly Eccentric Rotating Concentric U (potential) Layers Equilibrium Structure (HERCULES) code, that solves for the equilibrium structure of planets as a series of overlapping constant-density spheroids. Using HERCULES and a smoothed particle hydrodynamics code, we show that Earth-like bodies display a dramatic range of morphologies. For any rotating planetary body, there is a thermal limit beyond which the rotational velocity at the equator intersects the Keplerian orbital velocity. Beyond this corotation limit (CoRoL), a hot planetary body forms a structure, which we name a synestia, with a corotating inner region connected to a disk-like outer region. By analyzing calculations of giant impacts and models of planet formation, we show that typical rocky planets are substantially vaporized multiple times during accretion. For the expected angular momentum of growing planets, a large fraction of post-impact bodies will exceed the CoRoL and form synestias. The common occurrence of hot, rotating states during accretion has major implications for planet formation and the properties of the final planets. In particular, the structure of post-impact bodies influences the physical processes that control accretion, core formation, and internal evolution. Synestias also lead to new mechanisms for satellite formation. Finally, the wide variety of possible structures for terrestrial bodies also expands the mass-radius range for rocky exoplanets.

58 GEOSCIENCES↗
DOE OSTI2018

Creating Zipper-Like van der Waals Gap Discontinuity in Low-Temperature-Processed Nanostructured PbBi 2 n Te 1+3 n : Enhanced Phonon Scattering and Improved Thermoelectric Performance

Nanoengineered materials can embody distinct atomic structures which deviate from that of the bulk-grain counterpart and induce significantly modified electronic structures and physical/chemical properties. The phonon structure and thermal properties, which can also be potentially modulated by the modified atomic structure in nanostructured materials, however, are seldom investigated. Employed here is a mild approach to fabricate nanostructured PbBi 2n Te 1+3n using a solution-synthesized PbTe-Bi 2 Te 3 nano-heterostructure as a precursor. The as-obtained monoliths have unprecedented atomic structure, differing from that of the bulk counterpart, especially the zipper-like van der Waals gap discontinuity and the random arrangement of septuple-quintuple layers. These structural motifs break the lattice periodicity and coherence of phonon transport, leading to ultralow thermal conductivity and excellent thermoelectric z T.

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

Two-Dimensional Palladium Diselenide with Strong In-Plane Optical Anisotropy and High Mobility Grown by Chemical Vapor Deposition

Two-dimensional (2D) palladium diselenide (PdSe 2 ) has strong interlayer coupling and a puckered pentagonal structure, leading to remarkable layer-dependent electronic structures and highly anisotropic in-plane optical and electronic properties. However, the lack of high-quality, 2D PdSe 2 crystals grown by bottom-up approaches limits the study of their exotic properties and practical applications. In this work, chemical vapor deposition growth of highly crystalline few-layer (≥2 layers) PdSe 2 crystals on various substrates is reported. The high quality of the PdSe 2 crystals is confirmed by low-frequency Raman spectroscopy, scanning transmission electron microscopy, and electrical characterization. In addition, strong in-plane optical anisotropy is demonstrated via polarized Raman spectroscopy and second-harmonic generation maps of the PdSe 2 flakes. A theoretical model based on kinetic Wulff construction theory and density functional theory calculations is developed and described the observed evolution of “square=like” shaped PdSe 2 crystals into rhombus due to the higher nucleation barriers for stable attachment on the (1,1) and (1,-1) edges, which results in their slower growth rates. Finally, few-layer PdSe 2 field-effect transistors reveal tunable ambipolar charge carrier conduction with an electron mobility up to ≈294 cm 2 V -1 s -1 , which is comparable to that of exfoliated PdSe 2 , indicating the promise of this anisotropic 2D material for electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Direct Observation of 2DEG States in Shallow Si:Sb δ-Layers

We investigate the electronic structure of high-density layers of Sb dopants in a silicon host, so-called Si:Sb δ-layers. We show that, in spite of the known challenges in producing highly confined Sb δ-layers, sufficient confinement is created such that the lowest conduction band states (Γ states, studied in depth in other silicon δ-layers), become occupied and can be observed using angle-resolved photoemission spectroscopy. The electronic structure of the Si:Sb δ-layers closely resembles that of Si:P systems, where the observed conduction band is near-parabolic and slightly anisotropic in the k ∥ plane. The observed Γ state extends ∼1 nm in the out-of-plane direction, which is slightly wider than the 1/3 monolayer thick dopant distribution. This is caused by a small segregation of the dopant layer, which is nevertheless minimal when comparing with earlier published attempts. Our results serve to demonstrate that Sb is still a feasible dopant alternative for use in the semiconductor δ-layer platform, providing similar electronic functionality to Si:P systems. Additionally, it has the advantages of being less expensive, more controllable, safer to handle, and more compatible with industrial patterning techniques. Si:Sb is therefore a viable platform for emerging quantum device applications.

Deposition↗
NASA NTRS2001

Laminarization of Turbulent Boundary Layer on Flexible and Rigid Surfaces

An investigation of the control of turbulent boundary layer flow over flexible and rigid surfaces downstream of a concave-convex geometry has been made. The concave-convex curvature induces centrifugal forces and a pressure gradient on the growth of the turbulent boundary layer. The favorable gradient is not sufficient to overcome the unfavorable; thus, the net effect is a destabilizing, of the flow into Gortler instabilities. This study shows that control of the turbulent boundary layer and structural loading can be successfully achieved by using localized surface heating because the subsequent cooling and geometrical shaping downstream over a favorable pressure gradient is effective in laminarization of the turbulence. Wires embedded in a thermally insulated substrate provide surface heating. The laminarized velocity profile adjusts to a lower Reynolds number, and the structure responds to a lower loading. In the laminarization, the turbulent energy is dissipated by molecular transport by both viscous and conductivity mechanisms. Laminarization reduces spanwise vorticity because of the longitudinal cooling gradient of the sublayer profile. The results demonstrate that the curvature-induced mean pressure gradient enhances the receptivity of the flow to localized surface heating, a potentially viable mechanism to laminarize turbulent boundary layer flow; thus, the flow reduces the response of the flexible structure and the resultant sound radiation.

Maestrello, Lucio↗
DOE OSTI2017

Modeling material interfaces with hybrid adhesion method

A molecular dynamics simulation approach is presented to approximate layered material structures using discrete interatomic potentials through classical mechanics and the underlying principles of quantum mechanics. This method isolates the energetic contributions of the system into two pure material layers and an interfacial region used to simulate the adhesive properties of the diffused interface. The strength relationship of the adhesion contribution is calculated through small-scale separation calculations and applied to the molecular surfaces through an inter-layer bond criterion. By segregating the contributions into three regions and accounting for the interfacial excess energies through the adhesive surface bonds, it is possible to model each material with an independent potential while maintaining an acceptable level of accuracy in the calculation of mechanical properties. This method is intended for the atomistic study of the delamination mechanics, typically observed in thin-film applications. Therefore, the work presented in this paper focuses on mechanical tensile behaviors, with observations in the elastic modulus and the delamination failure mode. To introduce the hybrid adhesion method, we apply the approach to an ideal bulk copper sample, where an interface is created by disassociating the force potential in the middle of the structure. Various mechanical behaviors are compared to a standard EAM control model to demonstrate the adequacy of this approach in a simple setting. In addition, we demonstrate the robustness of this approach by applying it on (1) a Cu-Cu 2 O interface with interactions between two atom types, and (2) an Al-Cu interface with two dissimilar FCC lattices. These additional examples are verified against EAM and COMB control models to demonstrate the accurate simulation of failure through delamination, and the formation and propagation of dislocations under loads. Finally, the results conclude that by modeling the energy contributions of an interface using hybrid adhesion bonds, we can provide an accurate approximation method for studies of large-scale mechanical properties, as well as the representation of various delamination phenomena at the atomic scale.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Stoichiometric Layered Potassium Transition Metal Oxide for Rechargeable Potassium Batteries

K-ion batteries are promising alternative energy storage systems for large-scale applications because of the globally abundant K reserves. K-ion batteries benefit from the lower standard redox potential of K/K + than that of Na/Na + and even Li/Li + , which can translate into a higher working voltage. Stable KC 8 can also be formed via K intercalation into a graphite anode, which contrasts with the thermodynamically unfavorable Na intercalation into graphite, making graphite a readily available anode for K-ion battery technology. However, to construct practical rocking-chair K-ion batteries, an appropriate cathode material that can accommodate reversible K release and storage is still needed. We show that stoichiometric KCrO 2 with a layered O 3 -type structure can function as a cathode for K-ion batteries and demonstrate a practical rocking-chair K-ion battery. In situ X-ray diffraction and electrochemical titration demonstrate that KxCrO 2 is stable for a wide K content, allowing for topotactic K extraction and reinsertion. We further explain why stoichiometric KCrO 2 is unique in forming the layered structure unlike other stoichiometric K-transition metal oxide compounds, which form nonlayered structures; this fundamental understanding provides insight for the future design of other layered cathodes for K-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2023

Local cation ordering in compositionally complex Ruddlesden–Popper n = 1 oxides

The Ruddlesden–Popper (RP) layered perovskite structure is of great interest due to its inherent tunability, and the emergence and growth of the compositionally complex oxide (CCO) concept endows the RP family with further possibilities. Here, a comprehensive assessment of thermodynamic stabilization, local order/disorder, and lattice distortion was performed in the first two reported examples of lanthanum-deficient La n+1 B n O 3n+1 (n = 1, B = Mg, Co, Ni, Cu, Zn) obtained via various processing conditions. Chemical short-range order (CSRO) at the B-site and the controllable excess interstitial oxygen (δ) in RP-CCOs are uncovered by neutron pair distribution function analysis. Reverse Monte Carlo analysis of the data, Metropolis Monte Carlo simulations, and extended x-ray absorption fine structure analysis implies a modest degree of magnetic element segregation on the local scale. Further, ab initio molecular dynamics simulations results obtained from special quasirandom structure disagree with experimentally observed CSRO but confirm Jahn–Teller distortion of CuO 6 octahedra. These findings highlight potential opportunities to control local order/disorder and excess interstitial oxygen in layered RP-CCOs and demonstrate a high degree of freedom for tailoring application-specific properties. They also suggest a need for expansion of theoretical and data modeling approaches in order to meet the innate challenges of CCO and related high-entropy phases.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Influence of arsenic flow on the crystal structure of epitaxial GaAs grown at low temperatures on GaAs (100) and (111)A substrates

The influence of arsenic flow in a growth chamber on the crystal structure of GaAs grown by molecular-beam epitaxy at a temperature of 240°C on GaAs (100) and (111)A substrates has been investigated. The flow ratio γ of arsenic As4 and gallium was varied in the range from 16 to 50. GaAs films were either undoped, or homogeneously doped with silicon, or contained three equidistantly spaced silicon δ-layers. The structural quality of the annealed samples has been investigated by transmission electron microscopy. It is established for the first time that silicon δ-layers in “low-temperature” GaAs serve as formation centers of arsenic precipitates. Their average size, concentration, and spatial distribution are estimated. The dependence of the film structural quality on γ is analyzed. Regions 100–150 nm in size have been revealed in some samples and identified (by X-ray microanalysis) as pores. It is found that, in the entire range of γ under consideration, GaAs films on (111)A substrates have a poorer structural quality and become polycrystalline beginning with a thickness of 150–200 nm.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Deviatoric stress-induced metallization, layer reconstruction and collapse of van der Waals bonded zirconium disulfide

In contrast to two-dimensional (2D) monolayer materials, van der Waals layered transition metal dichalcogenides exhibit rich polymorphism, making them promising candidates for novel superconductor, topological insulators and electrochemical catalysts. Here, we highlight the role of hydrostatic pressure on the evolution of electronic and crystal structures of layered ZrS2. Under deviatoric stress, our electrical experiments demonstrate a semiconductor-to-metal transition above 30.2 GPa, while quasi-hydrostatic compression postponed the metallization to 38.9 GPa. Both X-ray diffraction and Raman results reveal structural phase transitions different from those under hydrostatic pressure. Under deviatoric stress, ZrS2 rearranges the original ZrS6 octahedra into ZrS8 cuboids at 5.5 GPa, in which the unique cuboids coordination of Zr atoms is thermodynamically metastable. The structure collapses to a partially disordered phase at 17.4 GPa. These complex phase transitions present the importance of deviatoric stress on the highly tunable electronic properties of ZrS2 with possible implications for optoelectronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2003

Process-Based Cost Estimation for Ramjet/Scramjet Engines

Process-based cost estimation plays a key role in effecting cultural change that integrates distributed science, technology and engineering teams to rapidly create innovative and affordable products. Working together, NASA Glenn Research Center and Boeing Canoga Park have developed a methodology of process-based cost estimation bridging the methodologies of high-level parametric models and detailed bottoms-up estimation. The NASA GRC/Boeing CP process-based cost model provides a probabilistic structure of layered cost drivers. High-level inputs characterize mission requirements, system performance, and relevant economic factors. Design alternatives are extracted from a standard, product-specific work breakdown structure to pre-load lower-level cost driver inputs and generate the cost-risk analysis. As product design progresses and matures the lower level more detailed cost drivers can be re-accessed and the projected variation of input values narrowed, thereby generating a progressively more accurate estimate of cost-risk. Incorporated into the process-based cost model are techniques for decision analysis, specifically, the analytic hierarchy process (AHP) and functional utility analysis. Design alternatives may then be evaluated not just on cost-risk, but also user defined performance and schedule criteria. This implementation of full-trade study support contributes significantly to the realization of the integrated development environment. The process-based cost estimation model generates development and manufacturing cost estimates. The development team plans to expand the manufacturing process base from approximately 80 manufacturing processes to over 250 processes. Operation and support cost modeling is also envisioned. Process-based estimation considers the materials, resources, and processes in establishing cost-risk and rather depending on weight as an input, actually estimates weight along with cost and schedule.

Singh, Brijendra↗
DOE OSTI2018

Random anion distribution in MS x Se 2- x (M = Mo, W) crystals and nanosheets

The group VIb dichalcogenides (MX 2 , M = Mo, W; X= S, Se) have a layered molybdenite structure in which M atoms are coordinated by a trigonal prism of X atoms. Ternary solid solutions of MS x Se 2– x were synthesized, microcrystals were grown by chemical vapor transport, and their morphologies and structures were characterized by using synchrotron X-ray diffraction, Rietveld refinement, DIFFaX simulation of structural disorder, scanning electron microscopy, and energy dispersive X-ray spectroscopy. Double aberration corrected scanning transmission electron microscopy was used to determine the anion distributions in single-layer nanosheets exfoliated from the microcrystals. These experiments indicate that the size difference between S and Se atoms does not result in phase separation, consistent with earlier studies of MX 2 monolayer sheets grown by chemical vapor deposition. However, stacking faults occur in microcrystals along the layering axis, particularly in sulfur-rich compositions of MS x Se 2– x solid solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1998

Subsurface Structure in the Martian Polar Layered Deposits: The Deep Space 2 Impact Accelerometry Experiment

While primarily a technology demonstration mission, the New Millenium Mars Microprobes (also known as Deep Space 2, or simply DS2)will also provide the first in situ science measurements of the martian subsurface. The DS2 impact accelerometry experiment will provide both engineering data about the depth of probe emplacement and science data about the physical nature of the subsurface at the probes' landing sites. Little is known about the detailed physical properties or small-scale vertical structure of the subsurface at the DS2 landing site in the southern martian polar layered deposits. Imaging data from the Viking Orbiters and Mars Global Surveyor reveal alternating bands of light and dark material in this region with thicknesses at least as small as the limit of resolution, about 10 m. The overall composition of these layers is poorly constrained, but generally thought to be a mixture of dust and ice with the layers being caused by variations in the dust/ice ratio, or perhaps by dust deposits of different densities. Low thermal inertias in the region suggest that the top few centimeters of the surface are composed of a mantling of fine-grained dust. However, 3.5-cm radar returns indicate that the maximum depth of this dust is not greater than a few tens of centimeters. Thermal models generally agree that, while the layered deposits do provide a potential near-surface reservoir for ice, the uppermost few centimeters to meters in these regions are likely to be ice-free because of sublimation losses. Finally, while it is generally agreed that the layered deposits are the product of variations in the martian climate, no direct correlation has been made between band sequences and specific climate changes. Our intention is to shed light on some of these questions about the martian polar layered deposits by using the DS2 accelerometry experiment to determine the physical nature of the layered deposits, and to detect the presence of any subsurface layering of dust, ice, and/or rock. In the process, we will also determine the final resting depth of the two microprobes, an important parameter in the interpretation of other DS2 experiments.

Moersch, J. E.↗