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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 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
NASA NTRS1983

Structures and subsystems

New and improved materials combined with efficient structural design concepts have made an essential contribution towards the shaping of the present transportation system (STS), and now, for the replacement of the STS in the year 2005, new materials and novel designs are being studied to identify the technologies which should be developed for a low-cost future space transportation system (FSTS). Three basic structural arrangements were considered for the FSTS orbiter. They include a nonintegral tank arrangement, an integral-tank arrangement, and a hybrid of the first two. Three representative arrangements regarding wall constructions are considered. Each employs a blade-stiffened aluminum tank with reinforced closed-cell-foam cryogenic insulation. Attention is given to an aluminum-alloy structure, a graphite-epoxy structure, a graphite-polyimide structure, a carbon-carbon surface panel structure, a graphite-composite fuselage structure, serviceability and all-weather considerations, and structural concept ratings.

Taylor, A. H.↗
NASA NTRS1999

Surface Segregation in Multicomponent Systems: Modeling of Surface Alloys and Alloy Surfaces

The study of surface segregation, although of great technological importance, has been largely restricted to experimental work due to limitations associated with theoretical methods. However, recent improvements in both first-particle and semi-empirical methods are opening, the doors to an array of new possibilities for surface scientists. We apply one of these techniques, the Bozzolo, Ferrante and Smith (BFS) method for alloys, which is particularly suitable for complex systems, to several aspects of the computational modeling of surfaces and segregation, including alloy surface segregation, structure and composition of alloy surfaces, and the formation of surface alloys. We conclude with the study of complex NiAl-based binary, ternary and quaternary thin films (with Ti, Cr and Cu additions to NiAl). Differences and similarities between bulk and surface compositions are discussed, illustrated by the results of Monte Carlo simulations. For some binary and ternary cases, the theoretical predictions are compared to experimental results, highlighting the accuracy and value of this developing theoretical tool.

Bozzolo, Guillermo↗
NASA NTRS2003

Status Report and Lessons Learned from the Univ. of Arizona NMSD

We will present the latest generation of space mirror technology being developed at the Univ. of Arizona (UA). Unlike conventional monolithic mirrors, the UA mirrors are completely active in their operation. This allows greater flexibility in the mass, volume and performance specifications. The UA mirror design uses a thin flexible substrate for the optical surface and an actuated lightweight structure for surface accuracy and support. We provide an update on the UA NGST Mirror System Demonstrator (NMSD). The 2-m, f/5 NMSD mirror uses a 2 mm thick glass substrate and weighs 86 pounds. We review the mirror's design, discuss the mythology schemes used to actuate the figure, and present a list of the lessons learned.

Baiocchi, Dave↗
DOE OSTI2015

Structural and phase transformation of A{sup III}B{sup V}(100) semiconductor surface in interaction with selenium

Surfaces of GaAs(100), InAs(100), and GaP(100) substrates thermally treated in selenium vapor have been investigated by transmission electron microscopy and electron probe X-ray microanalysis. Some specific features and regularities of the formation of A{sub 3}{sup III}B{sub 4}{sup VI} (100)c(2 × 2) surface phases and thin layers of gallium or indium selenides A{sub 2}{sup III}B{sub 3}{sup VI} (100) on surfaces of different A{sup III}B{sup V}(100) semiconductors are discussed within the vacancy model of surface atomic structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

The Vacancy-Induced Electronic Structure of the SrTiO 3-δ Surface

The emergence of a 2D electron gas (2DEG) on the (001) surface of oxygen-deficient strontium titanate (SrTiO 3-δ ) is investigated. Using in situ soft X-ray spectroscopy and effective mass modeling, a series of quantitative band diagrams are developed to describe the evolution of near-surface and bulk carrier concentrations, downward band bending, and Fermi level along a lateral gradient of oxygen vacancies formed on SrTiO 3-δ by direct-current resistive heating under ultrahigh vacuum conditions. Electrons are accumulated over a 3 nm region near the surface, confined within a potential well with saturated 300 meV downward band bending. The relation between Fermi levels and carrier concentrations near the surface suggests the density of states near the surface is much lower than the bulk density of states, which is consistent with the quantum-confined subbands of a 2DEG. The quantitative relationship between the surface and bulk electronic structures developed in this work provides a guide for precise engineering of the oxygen-vacancy-induced 2DEG in SrTiO 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2014

Effectively suppressing dissolution of manganese from spinel lithium manganate via a nanoscale surface-doping approach

The capacity fade of lithium manganate-based cells is associated with the dissolution of Mn from cathode/electrolyte interface due to the disproportionation reaction of Mn( III), and the subsequent deposition of Mn(II) on the anode. Suppressing the dissolution of Mn from the cathode is critical to reducing capacity fade of LiMn2O4-based cells. Here we report a nanoscale surface-doping approach that minimizes Mn dissolution from lithium manganate. This approach exploits advantages of both bulk doping and surface-coating methods by stabilizing surface crystal structure of lithium manganate through cationic doping while maintaining bulk lithium manganate structure, and protecting bulk lithium manganate from electrolyte corrosion while maintaining ion and charge transport channels on the surface through the electrochemically active doping layer. Consequently, the surface-doped lithium manganate demonstrates enhanced electrochemical performance. This study provides encouraging evidence that surface doping could be a promising alternative to improve the cycling performance of lithium-ion batteries.

Lithium ion battery↗
DOE OSTI2024

Macroscale properties and atomic-scale mechanisms of ash removal in low-temperature hydrothermal carbonization

Biogenic ash is a significant impediment to the utilization of agricultural residues in biofuel production. Such challenge can be addressed by various treatments, as demonstrated in this study on the experimental and computational mechanisms involved in the hydrothermal treatment (HT) of wheat straw. A combination of classical (all-atom) molecular dynamics simulations of cellulose carrying silica and calcium species, along with first principles quantum chemical calculations, indicates the dissociation of inorganics from the cellulose with increased HT temperature. Here, this observation is confirmed by experimental evidence of effective ash removal by HT, showing at least 50% removal of sulfur, chlorine, potassium, and calcium, and 12.5% of silica, leading to a reduced total ash content (from 6.7% to 4.2%).Changes in structural features upon HT, such as surface cellular structure and porosity, were revealed, accompanied by an increased specific surface area (from 1.17 to 6.34 m 2 /g). Our simulations suggest that silica binds tightly to the hydrophobic face of cellulose at room temperature, but HT significantly reduces the binding free energy of association with both hydrophobic and hydrophilic surfaces. Most significantly, ash removal leads to an increased calorific value, rising from approximately 16 MJ/kg to about 19 MJ/kg, along with improved thermal behavior. The improved integration combustion index parameter S indicates that the combustion properties improve with ash removal efficiency. The proposed atomic-level mechanism for the observed removal of inorganics during mild HT underscores the potential of such treatment in producing energy-dense wheat straw, a widely available agricultural residue.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

Surface sensitive photoemission EXAFS: A new structural tool

A new technique for surface EXAFS has been developed. In this technique the absorption fine structure is observed by monitoring the photoelectrons emitted from core levels as a function of photon energy. The surface sensitivity is achieved by detecting elastic photoelectrons that escape to the vacuum from a few atomic layers near the surface. EXAFS from Mn 3p and F2s outer core levels in MnF2 were measured, the results were compared with transmission EXAFS from Mn ls core level and good agreement was found. This development is significant because: (1) almost all elements have suitable core levels of low binding energy; (2) since photopeaks from adjacent core levels do not cross as the photon energy is varied, the limitations imposed on other surface EXAFS techniques by this interference is removed. Auger electrons, which have fixed kinetic energies and so can cross photopeaks, will generally have low energies if they originate from outer core levels and be unlikely to appear in the EXAFS region of kinetic energies, i.e., in excess of about 50 eV; (3) VUV light is used, which greatly extends the usable range of photon energies; (4) more than one element in a solid may be studied with the same monochromator. The experiments were carried out on the VUV beam line U14A at NSLS.

Choudhary, K. M.↗
DOE OSTI2026

Scanning tunneling microscopy of ferrocenecarboxylic acid assemblies on Ag(111): a comparison to Au(111)

Scanning tunneling microscopy was used to investigate the arrangement of ferrocenecarboxylic acid (FcCOOH) monolayers on the Ag(111) surface. Four distinct structures were observed, none of which had previously been observed on other surfaces. Structural analysis indicates that these assemblies are primarily composed of dimers. VASP calculations support the molecular assignments of the monolayer structures, while ESI-MS experiments confirm that dimers are the predominant species in solution. Of particular note, the cyclic pentamers and aperiodic packing observed for FcCOOH on Au(111) were not observed, despite (1) the similarity of the Ag(111) and Au(111) surfaces in reactivity, flatness, and lattice constant, and (2) prior explanation of the Au(111) monolayer in terms of molecule–molecule interactions alone. It is clear that while the surface does not have a template structure, it has a significant influence on which structures are formed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Experimental and Numerical Investigations on Dynamic Mechanical Properties of TPMS Structures

Triply Periodic Minimal Surface (TPMS) lattice structures have been of increasing interest due to their light weighting, enhanced mechanical properties, and energy absorption characteristics for automotive and biomedical applications. With the advent of additive manufacturing and geometric modeling software, TPMS lattices with complex geometries can be realized. In this work, TPMS lattice structures were fabricated with PLA using fused filament fabrication (FFF) and their dynamic properties are characterized through drop tower experiments. Although lightweight TPMS lattices are beneficial for their impact absorption capability, most of the existing works are limited to quasi-static compression and dynamic impact tests are rarely performed. The current study investigates the stress-strain and energy absorption characteristics of TPMS lattices through drop tower testing and numerical modeling. Finite element modeling for TPMS lattices is carried out to validate the experimental responses. The mechanical properties, deformation, and failure mechanisms of TPMS lattices under dynamic impact are summarized for potential future applications.

Pokkalla, Deepak↗
NASA NTRS2010

Secondary Impacts on Structures on the Lunar Surface

The Altair Lunar Lander is being designed for the planned return to the Moon by 2020. Since it is hoped that lander components will be re-used by later missions, studies are underway to examine the exposure threat to the lander sitting on the Lunar surface for extended periods. These threats involve both direct strikes of meteoroids on the vehicle as well as strikes from Lunar regolith and rock thrown by nearby meteorite strikes. Currently, the lander design is comprised of up to 10 different types of pressure vessels. These vessels included the manned habitation module, fuel, cryogenic fuel and gas storage containers, and instrument bays. These pressure vessels have various wall designs, including various aluminum alloys, honeycomb, and carbon-fiber composite materials. For some of the vessels, shielding is being considered. This program involved the test and analysis of six pressure vessel designs, one of which included a Whipple bumper shield. In addition to the pressure vessel walls, all the pressure vessels are wrapped in multi-layer insulation (MLI). Two variants were tested without the MLI to better understand the role of the MLI in the impact performance. The tests of performed were to examine the secondary impacts on these structures as they rested on the Lunar surface. If a hypervelocity meteor were to strike the surface nearby, it would throw regolith and rock debris into the structure at a much lower velocity. Also, when the manned module departs for the return to Earth, its rocket engines throw up debris that can impact the remaining lander components and cause damage. Glass spheres were used as a stimulant for the regolith material. Impact tests were performed with a gas gun to find the V50 of various sized spheres striking the pressure vessels. The impacts were then modeled and a fast-running approximate model for the V50 data was developed. This model was for performing risk analysis to assist in the vessel design and in the identification of ideal long-term mission sites. This paper reviews the impact tests and analysis and modeling examining the impact threat to various components in the lander design.

Christiansen, Eric↗
DOE OSTI2015

Topographic and electronic structure of cleaved SrTiO{sub 3}(001) surfaces

The topographic and electronic structure of cleaved SrTiO{sub 3}(001) surfaces were studied, employing samples that either had or had not been coated with Ti on their outer surfaces prior to fracture. In both cases, SrO- and TiO{sub 2}-terminated terraces were present on the cleavage surface, enabling in situ studies on either termination. However, the samples coated with Ti prior to fracture were found to yield a rougher morphology on TiO{sub 2}-terminated terraces as well as a higher density of oxygen vacancies during an annealing (outgassing) step following the coating. The higher density of oxygen vacancies in the bulk of the Ti-coated samples also provides higher conductivity, which, in turn, improves a sensitivity of the spectroscopy and reduces the effect of tip-induced band bending. Nonetheless, similar spectral features, unique to each termination, were observed for samples both with and without the Ti coating. Notably, with moderate-temperature annealing following fracture, a strong discrete peak in the conductance spectra, arising from oxygen vacancies, was observed on the SrO-terminated terraces. This peak appears at slightly different voltages for coated and uncoated samples, signifying a possible effect of tip-induced band bending.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Role of Surface Termination in the Structural and Electronic Properties of Sc$_2$CT$_\textrm{x}$ MXene

Graphene-like layered transition metal carbides, nitrides, or carbonitrides, called MXenes, obey the stoichiometric formula of M n+1 X n T x , where M is an early transition metal such as scandium (Sc), n is a natural number, X is C, N, or CN, and T x is a functional group such as –O, –F, or –OH that passivates the surface of the MXene. The electronic structure of bare Sc 2 C and functionalized Sc 2 CT x MXenes are explored by performing first-principles density functional theory (DFT) calculations. The bare Sc 2 C is metallic, but less stable than its passivated structure. The Sc 2 C MXene has an interlayer 2D electron gas not bound to Sc or C atoms but free to move, making it an electride. DFT calculations show that functionalization can open an energy gap in Sc 2 CT x MXenes. The size and type (direct versus indirect) of the bandgap vary with the functional groups, which provides a means for opening and tuning of the band gap.

DFT↗
DOE OSTI2017

Atomically Visualizing Elemental Segregation-Induced Surface Alloying and Restructuring

Using in situ transmission electron microscopy that spatially and temporally resolves the evolution of the atomic structure in the surface and subsurface regions, we Find that the surface segregation of Au atoms in a Cu(Au) solid solution results in the nucleation and growth of a (2 × 1) missing-row reconstructed, half-unit-cell thick L1 2 Cu 3 Au(110) surface alloy. Our in situ electron microscopy observations and atomistic simulations demonstrate that the (2 × 1) reconstruction of the Cu 3 Au(110) surface alloy remains as a stable surface structure as a result of the favored Cu-Au diatom configuration.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Investigation of surface termination by directional elastic peak electron spectroscopy: Experiment and theory

Experimental and theoretical details concerning the directional elastic peak electron spectroscopy are presented. The application of this experimental method to the identification of a crystalline structure of surface layers is shown for Cu(111) and Ru(0001), which enables the analysis of different surface terminations associated with different sequences of atoms along the surface normal. Theoretical data are obtained by applying the multiple scattering theory and different sources of phase shifts. The quantitative analysis performed by an R-factor reveals almost the same populations of A and B terminated (0001) terraces and proves explicitly the presence of steps of atomic height on the clean Ru(0001) surface. This is not the case for the Cu(111) surface, where the terrace termination does not affect the distribution of atomic directions within the first few atomic layers. The averaging of theoretical data versus scattering volume defined by the sphere radius R{sub max} around the emitter site is discussed in view of the computation time optimization. - Highlights: • We examined the structure and surface termination of fcc and hcp monocrystals. • Crystalline structure within the first few atomic layers was determined by DEPES. • Multiple scattering formalism was used to obtain theoretical results. • Populations of terraces with different terminations were determined. • Scattering parameters are discussed in the context of computation time optimization.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Structure and stability of CaH 2 surfaces: on the possibility of electron-rich surfaces in metal hydrides for catalysis

Structure, thermodynamic stability, and electronic properties of CaH 2 surfaces in (001),(110), and (111) crystallographic orientations are investigated using ab initio modeling. We show that stoichiometric surfaces terminated with a hydrogen atomic plane are the most energetically favorable and discuss properties of hydrogen vacancies (VH) at these surfaces. The average calculated work function of the most stable pristine surfaces (~5.2 eV) is in agree-ment with experimental data for powder samples. Neutral hydrogen vacancies host localized electrons and induce defect states in the band gap, thereby shifting the effective work function to much lower values of ~2.7 eV. Surface VH are predicted to aggregate into dimers and form electron-rich centers (e - )Ca 2+ (e - ) stable to over 800 K. These results suggest that hydrogen-deficient surfaces of CaH 2 can host a large concentration of localized electrons and, thus, give rise to new catalytic functionalities involving electron transfer between the surface, catalysts supported on it, and reacting species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗