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NASA NTRS2016

Molecular Dynamics Modeling of Carbon Nanotube Composite Fracture Using ReaxFF

Carbon nanotube (CNT) fiber reinforced composites with specific tensile strengths and moduli approaching those of aerospace grade carbon fiber composites have recently been reported. This achievement was enabled by the emerging availability of high N/tex yarns in kilometer-scale quantities. While the production of this yarn is an impressive advance, its strength is still much lower than that of the individual CNTs comprising the yarn. Closing this gap requires understanding load transfer between CNTs at the nanometer dimensional scale. This work uses reactive molecular dynamics simulations to gain an understanding at the nanometer scale of the key factors that determine CNT nanocomposite mechanical performance, and to place more realistic upper bounds on the target properties. While molecular dynamics simulations using conventional force fields can predict elastic properties, the ReaxFF reactive forcefield can also model fracture behavior because of its ability to accurately describe bond breaking and formation during a simulation. The upper and lower bounds of CNT composite properties are investigated by comparing systems composed of CNTs continuously connected across the periodic boundary with systems composed of finite length CNTs. These lengths, effectively infinite for the continuous tubes and an aspect ratio of 13 for the finite length case, result from practical limitations on the number of atoms that can be included in a simulation. Experimentally measured aspect ratios are typically on the order of 100,000, so the calculated results should represent upper and lower limits on experimental mechanical properties. Finally, the effect of various degrees of covalent crosslinking between the CNTs and amorphous carbon matrix is considered to identify the amount of CNT-matrix covalent bonding that maximizes overall composite properties.

Jensen, Benjamin D.↗

NASA NTRS2005

Carbon Nanotubes/Nanofibers by Plasma Enhanced Chemical Vapour Deposition

Plasma enhanced chemical vapour deposition (PECVD) has been recently used for the production of vertically aligned carbon nanotubedfibers (CN) directly on substrates. These structures are potentially important technologically as electron field emitters (e.g. microguns, microwave amplifiers, displays), nanoelectrodes for sensors, filter media, superhydrophobic surfaces and thermal interface materials for microelectronics. A parametric study on the growth of CN grown by glow discharge dc-PECVD is presented. In this technique, a substrate containing thin film Ni catalyst is exposed to C2H2 and NH3 gases at 700 C. Without plasma, this process is essentially thermal CVD which produces curly spaghetti-like CN as seen in Fig. 1 (a). With the plasma generated by biasing the substrate at -6OOV, we observed that the CN align vertically during growth as shown in Fig. l(b), and that the magnitude of the applied substrate bias affects the degree of alignment. The thickness of the thin film Ni catalyst was found to determine the average diameter and inversely the length of the CN. The yield and density of the CN were controlled by the use of different diffusion barrier materials under the Ni catalyst. Patterned CN growth [Fig. l(c)], with la variation in CN diameter of 4.1% and 6.3% respectively, is achieved by lithographically defining the Ni thin film prior to growth. The shape of the structures could be varied from very straight nanotube-like to conical tip-like nanofibers by increasing the ratio of C2H2 in the gas flow. Due to the plasma decomposition of C2H2, amorphous carbon (a-C) is an undesirable byproduct which could coat the substrate during CN growth. Using a combination of depth profiled Auger electron spectroscopy to study the substrate and in-situ mass spectroscopy to examine gas phase neutrals and ions, the optimal conditions for a-C free growth of CN is determined.

Teo, K. B. K.↗

NASA NTRS1975

Host phase of a strange xenon component in Allende

A description is presented for the isolation and characterization of the host phase from the Allende C3V chondrite and a mass spectrometric study of the five noble gases in this phase. It is though that the Xe component may have been produced by spontaneous fission of an extinct superheavy element. The fission Xe resides in a minor fraction comprising 0.5% of the meteorite. The fraction consists of chromite, an unknown Cr, Fe-mineral, and amorphous carbon. The gas components and the progenitor of the fission Xe may have been trapped in these minerals when they formed from the solar nebula.

Lewis, R. S.↗

NASA NTRS1981

Surface chemistry and friction behavior of the silicon carbide (0001) surface at temperatures to 1500 deg C

X-ray photoelectron and Auger electron spectroscopy analyses and friction studies were conducted with a silicon carbide (0001) surface in contact with iron at various temperatures to 1200 or 1500 C in a vacuum of 10 to the minus 8th power Pa. The results indicate that there is a significant temperature influence on both the surface chemistry and friction properties of silicon carbide. The principal contaminant of adsorbed amorphous carbon on the silicon carbide surface in the as received state is removed by simply heating to 400 C. Above 400 C, graphite and carbide type carbine are the primary species on the silicon carbide surface, in addition to silicon. The coefficients of friction of polycrystalline iron sliding against a single crystal silicon carbide (0001) surface were high at temperatures to 800 C. Similar coefficients of friction were obtained at room temperature after the silicon carbide was preheated at various temperatures up 800 C. When the friction experiments were conducted above 800 C or when the specimens were preheated to above 800 C, the coefficients of friction were dramatically lower. At 800 C the silicon and carbide type carbon are at a maximum intensity in the XPS spectra. With increasing temperature above 800 C, the concentration of the graphite increases rapidly on the surface, whereas those of the carbide type carbon and silicon decrease rapidly.

Miyoshi, K.↗

NASA NTRS1984

The dust around R Coronae Borealis type stars

Measurements taken by the International Ultraviolet Explorer spacecraft of the stars RY Sgr and R CrB have been analyzed using Mie theory. The extinction data, which show a 2400-2500 A peak, are consistent with a distribution of 5-60 nm glassy or amorphous carbon particles obscuring the stellar flux. The data are also fairly consistent with a cloud ejection model. Since the extinction data lack the commonly observed peak at 2170 A, it is proposed that this difference is due to the conditions present when the dust condenses. Interstellar carbon grains appear to originate in normal carbon stars which are carbon and hydrogen rich. In contrast, the grains around R CrB type stars seem to condense from a carbon-rich and hydrogen-poor vapor.

Hecht, J. H.↗

NASA NTRS1984

The dust content of the planetary nebula IC 3568

Far-infrared photometry of IC 3568 shows a substantial excess that is not suggested by 10 micron data. A recently constructed model for the nebula permits the temperature profile for dust to be computed. The calculated infrared spectrum reproduces the observations well and requires that the grains have absorption properties like those of amorphous carbon. The dust coexists in the ionized gas but is heated directly by stellar radiation; most of the Ly-alpha radiation escapes from the nebula.

Cohen, M.↗

NASA NTRS1984

Trapping of xenon in ice - Implications for the origin of the earth's noble gases

Although the earth's atmosphere contains Ne, Ar, and Kr in about C1,2-chondrite proportions, Xe is depleted about 20-fold. To test the suggestion that the 'missing' Xe is trapped in Antarctic ice, distribution coefficients for Xe in artifically formed frost at -20 to -60 C were measured, using Xe-127 tracer. The values are 0.098 + or - 0.004 cc STP/g atm for trapping and less than 5 cc STP/g atm for trapping plus adsorption. If these results are representative of natural ice, then the Antarctic ice cap contains less than 1 percent of the atmospheric Xe inventory, or not greater than about 0.001 the amount needed for a C1,2-chondrite pattern. Two possibilities remain for the 'missing' Xe, both on the premise that the earth's noble gases, along with other volatiles, came from chondritic material: (1) xenon is preferentially retained in the mantle and lower crust, due to the strong affinity of Xe for clean silicate surfaces and amorphous carbon; and (2) the source material of the earth's volatiles had high, relatively unfractionated, Ar/Xe and Kr/Xe ratios, like the non-carbonaceous noble gas carriers in C3O and E-chondrites.

Wacker, J. F.↗

NASA NTRS1986

Noble gases in the diamond-free ureilite, ALHA 78019 - The roles of shock and nebular processes

The noble gases for unshocked ureilite ALHA 78019 and moderately shocked ureilite Kenna are measured. The preparation of the samples and the analysis procedures are described. The analyses reveal that for ALHA 78019 the residue yield equals 2.5 percent of the original mass of the meteorite and 25 percent of the gas is contained in the fine-grained amorphous carbon, and for Kenna the residue yield equals 2.9 percent and 60 percent of the noble gas is contained in the carbon. It is noted that the gases and carbon are present in the ureilites prior ot the shock that produced the diamond, and the shock has no effect on the origin of the carbon in these meteorites. The source of the gas-rich carbon in the ureilite ALHA 78019 is investigated; the Xe-130/C ratio, which equals 4.2 x 10 to the -10th, implies that the gases were acquired while the ureilite was exposed to the solar nebula.

Wacker, J. F.↗

NASA NTRS1985

Preparation and analysis of particulate metal deposits

Small particles and clusters of palladium were grown by deposition from the vapor phase under ultrahigh vacuum conditions. Amorphous and crystalline support films of Al2O3 and ultrathin amorphous carbon films were used as substrate materials. The growth of the metal deposit was monitored in situ by scanning transmission diffraction of energy-filtered 100 kV electrons and high resolution transmission electron microscopy (TEM) analysis was performed in a separate instrument. It was established by in situ TEM, however, that the transfer of specimens in this case did not unduly affect the size and distribution of deposit particles. It was found that the cleanness, stoichiometry, crystallinity and structural perfection of the support surface play an essential role in determining the crystalline perfection and structure of the particles. The smallest palladium clusters reproducibly prepared contained not more than six atoms but size determinations below 1 nm average particle diameter are very problematic with conventional TEM. Palladium particles grown on carbon supports feature an impurity-stabilized mosaic structure.

Poppa, H.↗

NASA NTRS1987

Shock processing of interstellar dust - Diamonds in the sky

The processing of interstellar dust grains by strong shock waves is studied, with the emphasis on the effects of grain-grain collisions. Such collisions provide the high pressures required to transform interstellar graphite and amorphous carbon grains into diamonds. Diamond metamorphism is as important for the destruction of such grains as vaporization and sputtering. It is calculated that about 5 percent of the C is expected to be in the form of 5-100 A diamonds in the interstellar medium. These results support the suggested interstellar origin for the recently discovered small meteoritic diamonds by providing a feasible interstellar formation mechanism.

Tielens, A. G. G. M.↗

NASA NTRS1987

Composition, structure, and chemistry of interstellar dust

Different dust components present in the interstellar medium (IM) such as amorphous carbon, polycyclic aromatic hydrocarbons, and those IM components which are organic refractory grains and icy grain mantles are discussed as well as their relative importance. The physical properties of grain surface chemistry are discussed with attention given to the surface structure of materials, the adsorption energy and residence time of species on a grain surface, and the sticking probability. Consideration is also given to the contribution of grains to the gas-phase composition of molecular clouds.

Tielens, A. G. G. M.↗

NASA NTRS1988

Needling the early universe

The possibility that the whole microwave background can be produced by a bright population of pregalactic stars at a redshift of a few hundred is explored. The radiation is thermalized by a combination of amorphous silicate, amorphous carbon, graphite, and needle-shaped conducting grains which give rise to the opacity needed at wavelengths greater than 3 cm. The occurrence of distortion in a primordial microwave background spectrum due to its interaction with Population III stars and dust is investigated. The possibility of producing deviations small enough to be consistent with the best available observations, but still detectable by COBE, is considered.

Hawkins, Isabel↗

NASA NTRS1988

A multicomponent model of the infrared emission from Comet Halley

The 3-200-micron emission of Comet Halley is characterized theoretically by means of numerical simulations. Models with different populations of refractory dust grains are developed, applying compositional and spectral constraints based on ground-based and spacecraft observations. The results are presented in extensive graphs and discussed in detail. Best agreement between predicted and observed Halley emission is obtained for models with 8-40 times more crystalline silicate grains (by mass) than amorphous carbon grains. For the silicate grains, the predominance of large grains and thin carbonaceous coatings are found to account for the lack of a 10-micron silicate feature and the dark appearance of the comet, respectively.

Swamy, Krishna K. S.↗

NASA NTRS1988

Airborne 20-65 micron spectrophotometry of Comet Halley

Observations of Comet Halley with a grating spectrometer on board the Kuiper Airborne Observatory on four nights in Dec. 1985 to Apr. 1986 are reported. Low resolution 20 to 65 micrometer spectra of the nucleus with a 40 arcsec FWHM beam was obtained on 17 Dec. 1985, and on 15 and 17 Apr. 1986. On 20 Dec. 1985, only a 20 to 35 micrometer spectrum was obtained. Most of the data have been discussed in a paper where the continuum was dealt with. In that paper, models were fit to the continuum that showed that more micron sized particles of grain similar to amorphous carbon were needed to fit the spectrum than were allowed by the Vega SP-2 mass distribution, or that a fraction of the grains had to be made out of a material whose absorption efficiency fell steeper than lambda sup -1 for lambda greater than 20 micrometers. Spectra was also presented taken at several points on the coma on 15 Apr. which showed that the overall shape to the spectrum is the same in the coma. Tabulated values of the data and calibration curves are available. The spectral features are discussed.

Glaccum, William↗

NASA NTRS1988

A multicomponent model of the infrared emission from Comet Halley

A model based on a mixture of coated silicates and amorphous carbon grains produces a good spectral match to the available Halley data and is consistent with the compositional and morphological information derived from interplanetary dust particle studies and Halley flyby data. The dark appearance of comets may be due to carbonaceous coatings on the dominant (by mass) silicates. The lack of a 10 micrometer feature may be due to the presence of large silicate grains. The optical properties of pure materials apparently are not representative of cometary materials. The determination of the optical properties of additional silicates and carbonaceous materials would clearly be of use.

Swamy, K. S. Krishna↗

NASA NTRS1989

Infrared emission from comets

IR observations of seven comets from 4 to 20 microns are discussed. It is found that the IR emission depends primarily on the comet's heliocentric distance. A model is applied to the observations based on grain populations composed of a mixture of silicate and amorphous carbon particles in the mass ratio of about 40 to 1, with a power-law size distribution similar to that inferred for Comet Halley. The results suggest that the 3.4-micron feature observed in Comet Halley is primarily due to thermal emission from the comet dust when the comet is close to the sun. It is found that the emission curve from about 4 to 8 microns provides the best spectral region for estimating the cometary grain temperature distribution.

Krishna Swamy, K. S.↗

NASA NTRS1989

The infrared emission bands. II - A spatial and spectral study of the Orion bar

The 3-13 micron emission of the Orion Bar is spectroscopically and spatially studied. There are three emission components, one from 'classical' dust that accounts for the bulk of the emission longward of 20 microns, a second one from large amorphous carbon grains or polycyclic aromatic hydrocarbon (PAH) clusters accounting for the broad features, and a third from PAH molecules that accounts for the sharp bands. The 3.3 and 11.3 micron features, which are due to C-H modes, are well correlated spatially, while the 7.7 micron band, due to C=C modes, has a different distribution than the 3.3 and 11.1 micron bands. It is concluded that the sharp emission bands arise in the photodissociation transition region between the H II region and the molecular cloud and are not present in the H II region. The broad continuum feature from 11-13 microns is strong in both regions.

Bregman, J. D.↗

NASA NTRS1990

Status and applications of diamond and diamond-like materials: An emerging technology

Recent discoveries that make possible the growth of crystalline diamond by chemical vapor deposition offer the potential for a wide variety of new applications. This report takes a broad look at the state of the technology following from these discoveries in relation to other allied materials, such as high-pressure diamond and cubic boron nitride. Most of the potential defense, space, and commercial applications are related to diamond's hardness, but some utilize other aspects such as optical or electronic properties. The growth processes are reviewed, and techniques for characterizing the resulting materials' properties are discussed. Crystalline diamond is emphasized, but other diamond-like materials (silicon carbide, amorphous carbon containing hydrogen) are also examined. Scientific, technical, and economic problem areas that could impede the rapid exploitation of these materials are identified. Recommendations are presented covering broad areas of research and development.

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