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At least 73 records · Page 4

Modified lattice-statics approach to dislocation calculations. II - Application

The atomic structure of a screw dislocation core of the 110 line type in aluminum is calculated by the modified lattice-statics method developed in the preceding paper. The method includes anharmonic as well as harmonic forces and permits relaxation of the atoms in all three dimensions. All forces used in the present calculations were derived from a first-principles interatomic pair potential obtained via pseudopotential theory. Several significant differences from the ordinary lattice statics results are noted, including the displacement field, Peierl's energy barrier, and the equilibrium core-center location.

Esterling, D. M.↗

Modeling of dense sprays from LOX/H2 coaxial injectors under supercritical conditions

Assumptions commonly employed in the analytical description of a thin spray become unacceptable as the droplet density and droplet volume displacement become large. Changes in the semiempirical models describing drop-drop or drop-gas interactions as well as in the basic modeling approach itself may be necessary. A number of efforts undertaken to improve such models of the atomization-evaporation process to render them applicable in the dense-spray, supercritical regime are described. The improvements include those for variable drop density, supercritical properties, stripping evaporation and drop reincorporation into the liquid stream. The models are developed for use with the ARICC three-phase finite difference combustion code. Selected results from a sample calculation are presented, demonstrating the enhanced realism achievable with the upgraded models.

Liang, P. Y.↗

Soft diffuse X-rays in the southern galactic hemisphere

A map is presented of the soft X-ray diffuse background flux in the C band (approximately 0.13-0.28 keV) covering almost all of the southern galactic hemisphere. A comparison at constant galactic latitude of both C band and B band (about 0.1-0.18 keV) soft X-ray data with neutral-hydrogen maps shows that the intensity does decrease with increasing neutral-hydrogen column density but in a manner that is inconsistent with photoelectric absorption. It is suggested that the inverse correlation is a displacement effect. X-ray emission regions appear to be where the cool gas is not. Further, the evidence against photoelectric absorption implies that the bulk of the cool gas is beyond the X-ray emitting regions. Fewer than 10 to the 20th power H atoms per sq cm can be between the sun and the X-ray emitting regions. The sun appears to be surrounded by a soft X-ray emission region consisting of gas at a temperature of about 1 million K.

Sanders, W. T.↗

Study of the Stark effect in the resonance lines of sodium by an atomic jet method

The reversal of the magnetic moment of a part of the atoms of a consecutive jet with optical excitation and on the return to the fundamental level is applied to the case of sodium, in order to complete previous results dealing with the alkalis. A conventional atomic jet apparatus consisting of two electromagnets with Rabi-type poles which produce magnetic field gradients of the same sense was used. The accuracy of measurement of the Stark effect by excitation of an atomic jet of high collimation is limited by the Doppler width of the lines emitted by the source or, if this width is diminished with the help of a connected process, by the luminous power available. The results make it possible to extend the experiments to the measurement of isotopic displacements of sodium.

Duong, H. T.↗

Distorted Perovskites for High Voltage Dielectric Capacitors

There are several mechanisms which have been proposed for the existence of colossal dielectric constant in the class of perovskite calcium copper titanate (CaCu3Ti4O12 or CCTO) materials. Researches indicate that existence of twinning parallel to (100) (001) and (010) planes causes planar defects and causes changes in local electronic structure. This change can cause insulating barriers locally which contribute to the large dielectric values irrespective of processing. The combination of insulating barriers, defects and displacements caused by twinning have been attributed to the generation of large dielectric constant in CCTO. To examine some of these arguments some researchers replaced Ca with other elements and evaluated this concept. In this study we present the synthesis and characterization of Ga2/3Cu3Ti4O12-xNx (GCTON) material. This provides both distortion due to atomic size difference and defects due to insertion of nitrogen. The morphology of the compound was determined to show that processing has tremendous effect on the dielectric values. The resistivity of GCTON was several order higher than CCTO and dielectric constant was higher than 10,000.

Gill, Puneet↗

An atlas of Copernicus ultraviolet spectra of Wolf-Rayet stars

An atlas of Copernicus UV scans is presented, and line identifications are tabulated, for the Wolf-Rayet stars Gamma-2 Vel (WC 8 + O7), HD 50896 (= EZ CMa; WN 5), and HD 92740 (WN 7). The atlas covers the wavelength ranges from 946.8 to 3182 A for Gamma-2 Vel, from 1012 to 1294 A for HD 50896, and from 1051 to 1243 A for HD 92740. The wavelengths include corrections for components of satellite velocity, earth velocity, and stellar heliocentric velocity; each spectral feature is classified as interstellar, photospheric, emission, UV-displaced P Cygni line absorption, or P Cygni line emission. UV-edge velocities of the P Cygni profiles are estimated, P Cygni profile types are discussed, and the results are compared with Copernicus scans of OB stars exhibiting UV P Cygni profiles. It is noted that: (1) the line-strength ratio of molecular hydrogen to atomic species appears to be substantially greater in the scans of the WN stars than in the Gamma-2 Vel scans; (2) some of the P Cygni profiles in Gamma-2 Vel differ significantly from the corresponding profiles in OB stars; and (3) there may be a slight inverse correlation between ejection velocities and excitation potentials in Gamma-2 Vel.

Johnson, H. M.↗

Energy Minimization of Molecular Features Observed on the (110) Face of Lysozyme Crystals

Molecular dynamics and energy minimization have been carried out using the program XPLOR to check the plausibility of a model lysozyme crystal surface. The molecular features of the (110) face of lysozyme were observed using atomic force microscopy (AFM). A model of the crystal surface was constructed using the PDB file 193L, and was used to simulate an AFM image. Molecule translations, van der Waals radii, and assumed AFM tip shape were adjusted to maximize the correlation coefficient between the experimental and simulated images. The highest degree of 0 correlation (0.92) was obtained with the molecules displaced over 6 A from their positions within the bulk of the crystal. The quality of this starting model, the extent of energy minimization, and the correlation coefficient between the final model and the experimental data will be discussed.

Perozzo, Mary A.↗

Multiscale Modeling of Intergranular Fracture in Aluminum: Constitutive Relation For Interface Debonding

Intergranular fracture is a dominant mode of failure in ultrafine grained materials. In the present study, the atomistic mechanisms of grain-boundary debonding during intergranular fracture in aluminum are modeled using a coupled molecular dynamics finite element simulation. Using a statistical mechanics approach, a cohesive-zone law in the form of a traction-displacement constitutive relationship, characterizing the load transfer across the plane of a growing edge crack, is extracted from atomistic simulations and then recast in a form suitable for inclusion within a continuum finite element model. The cohesive-zone law derived by the presented technique is free of finite size effects and is statistically representative for describing the interfacial debonding of a grain boundary (GB) interface examined at atomic length scales. By incorporating the cohesive-zone law in cohesive-zone finite elements, the debonding of a GB interface can be simulated in a coupled continuum-atomistic model, in which a crack starts in the continuum environment, smoothly penetrates the continuum-atomistic interface, and continues its propagation in the atomistic environment. This study is a step towards relating atomistically derived decohesion laws to macroscopic predictions of fracture and constructing multiscale models for nanocrystalline and ultrafine grained materials.

Yamakov, V.↗

Study of the polarization dependence of the photoelectric effect in the soft X-ray band - A focal plane photoelectric stellar X-ray polarimeter for the Spectrum-X-Gamma mission

An experimental study of the polarization dependence of the photoelectric effect in cesium iodide in the soft X-ray band was started (Heckler et al., 1989). At a grazing angle of 10 degrees and a photon energy of 2.6 keV, it is found that the photoelectric yield from a thin layer of evaporated cesium iodide varies by 12.4 percent as the polarization vector of the incident X-ray beam is rotated about the line-of-sight. The rotation angle corresponding to the maximum photoyield is displaced by 16 degrees from the normal to the photocathode. This modulation and phase shift are in good agreement with the results recently reported by Fraser, et al. (1989) It is shown that a focal plane stellar X-ray polarimeter based on this photoelectric effect will be substantially more efficient than convential X-ray polarimeters such as those based on either Bragg reflection or scattering from low atomic number targets.

Heckler, A.↗

Tortuosity Computations of Porous Materials using the Direct Simulation Monte Carlo

Low-density carbon fiber preforms, used as thermal protection systems (TPS) materials for planetary entry systems, have permeable, highly porous microstructures consisting of interlaced fibers. Internal gas transport in TPS is important in modeling the penetration of hot boundary-layer gases and the in-depth transport of pyrolysis and ablation products. The gas effective diffusion coefficient of a porous material must be known before the gas transport can be modeled in material response solvers; however, there are very little available data for rigid fibrous insulators used in heritage TPS.The tortuosity factor, which reflects the efficiency of the percolation paths, can be computed from the effective diffusion coefficient of a gas inside a porous material and is based on the micro-structure of the material. It is well known, that the tortuosity factor is a strong function of the Knudsen number. Due to the small characteristic scales of porous media used in TPS applications (typical pore size of the order of 50 micron), the transport of gases can occur in the rarefied and transitional regimes, at Knudsen numbers above 1. A proper way to model the gas dynamics at these conditions consists in solving the Boltzmann equation using particle-based methods that account for movement and collisions of atoms and molecules.In this work we adopt, for the first time, the Direct Simulation Monte Carlo (DSMC) method to compute the tortuosity factor of fibrous media in the rarefied regime. To enable realistic simulations of the actual transport of gases in the porous medium, digitized computational grids are obtained from X-ray micro-tomography imaging of real TPS materials. The SPARTA DSMC solver is used for simulations. Effective diffusion coefficients and tortuosity factors are obtained by computing the mean-square displacement of diffusing particles.We first apply the method to compute the tortuosity factors as a function of the Knudsen number for computationally designed materials such as random cylindrical fibers and packed bed of spheres with prescribed porosity. Results are compared to literature values obtained using random walk methods in the rarefied and transitional regime and a finite-volume method for the continuum regime. We then compute tortuosity factors for a real carbon fiber material with a transverse isotropic structure (FiberForm), quantifying differences between through-thickness and in-plain tortuosities at various Knudsen regimes.

Tortuosity↗

The atomic geometries of GaP(110) and ZnS(110) revisited - A structural ambiguity and its resolution

The atomic geometries of GaP(110) and ZnS(110) are reexamined using the R-factor minimization procedure, developed for GaAs(110) and previously applied to GaSb(110), ZnTe(110), InAs(110), and AlP(110), to analyze experimental elastic low-energy electron diffraction intensities. Unlike most of the earlier cases, both GaP(110) and ZnS(110) exhibit two distinct minimum-Rx structures which cannot be distinguished by analysis of the shapes of the intensity profiles alone. One region of best-fit structures exhibits top-layer displacements normal to the surface characterized by a small bond-length-conserving, top-layer rotation (omega aproximately 2-3 deg), a small relaxation of the top layer away from the surface, and a 10 percent expansion of the top-layer bond length. The other region of best-fit structures is the conventional one: nearly bond-length-conserving rotations of omega = 26-28 deg in the top layer and a small (approximately 0.1 A) contraction of the uppermost layer spacing. This ambiguity may be removed, however, by consideration of the integrated beam intensities. The conventional region of structural parameters provides a decisively better description of the relative magnitudes of the integrated beam intensities and hence is the preferred structure.

Duke, C. B.↗

Seeding Mechanism for High-Pressure Nozzles

NASA tests new launch and entry vehicle configurations in wind tunnels, where flow visualizations and quantitative flow field measurements are often desired. Some of these vehicles have rocket motors for propulsion, retro-propulsion, or reaction control. Unseeded,high-pressure air is often used to simulate these rocket motor plumes. However, it is difficult to make off-body measurements in these regions, for several reasons. First, the plumes themselves are usually unseeded and at such low pressures that the flow velocity cannot currently be measured. Second, the plumes displace seeded tunnel air, preventing measurements such as laser sheet visualizations. Third, they force shock waves ahead of the vehicle, which melts the ice crystal fog commonly used for many visualization and measurement techniques. The Virginia Tech Advanced Propulsion and Power Lab has designed and tested a novel method for seeding the flow in these small-scale, high-pressure nozzles to allow quantitative measurement with a particle-based measurement such as particle image velocimetry (PIV). The method involves a Venturi contraction to draw the seed liquid out of a reservoir and into the nozzle channel, wherein shearing forces atomize the seed into particles. The concept was tested with a laser sheet visualization, which showed the nozzle spray pattern and the controllability of the seeding flow rate. This relatively inexpensive and simple technique may prove useful in wind tunnel experiments involving particle-based laser diagnostics and small, high-pressure nozzles.

particle image velocimetry↗

A Method for Combining Experimentation and Molecular Dynamics Simulation to Improve Cohesive Zone Models for Metallic Microstructures

Fracture processes within a material begin at the nanometer length scale at which the formation, propagation, and interaction of fundamental damage mechanisms occur. Physics-based modeling of these atomic processes quickly becomes computationally intractable as the system size increases. Thus, a multiscale modeling method, based on the aggregation of fundamental damage processes occurring at the nanoscale within a cohesive zone model, is under development and will enable computationally feasible and physically meaningful microscale fracture simulation in polycrystalline metals. This method employs atomistic simulation to provide an optimization loop with an initial prediction of a cohesive zone model (CZM). This initial CZM is then applied at the crack front region within a finite element model. The optimization procedure iterates upon the CZM until the finite element model acceptably reproduces the near-crack-front displacement fields obtained from experimental observation. With this approach, a comparison can be made between the original CZM predicted by atomistic simulation and the converged CZM that is based on experimental observation. Comparison of the two CZMs gives insight into how atomistic simulation scales.

Hochhalter, J. D.↗

Particle Seeding Method for Small-Scale, High-Pressure Nozzles

NASA tests new launch and reentry vehicle configurations in wind tunnels, where flow visualizations and quantitative flowfield measurements are often desired. Some of these vehicles have rocket motors for propulsion, retro-propulsion, or reaction control. High-pressure air is used to supply these rocket motor plumes. However, it is difficult to make off-body measurements in these regions, for several reasons. First, the plumes themselves lack seeding particles for flow diagnostics, and at the low pressures after expansion, Rayleigh scattering or other molecular techniques yield insufficient signal for flow velocity measurements. Second, the plumes displace particle-seeded tunnel air, preventing measurements in the vicinity of the plume. Third, the plumes force shock waves ahead of the vehicle, which melts the ice crystal fog commonly used for visualization and measurement techniques in certain facilities. In the current work, a novel method for seeding the flow in these small-scale, high-pressure nozzles has been devised and initially demonstrated, potentially enabling quantitative and qualitative measurements with particle-based instruments such as Doppler global velocimetry or particle image velocimetry. The method involves a Venturi contraction to draw the seed liquid out of a reservoir and into the nozzle channel, wherein shearing forces atomize the seed into particles. The concept was tested with a laser sheet visualization, which demonstrated that the flow rate of liquid spray was controllable; a valve could be adjusted to drop the flow rate by up to 65%. This relatively inexpensive and simple technique may prove useful in wind tunnel experiments involving particle-based laser diagnostics and small, high-pressure nozzles.

Aditya S. Acharya↗

Particle Seeding Method for Small-Scale, High-Pressure Nozzles

NASA tests new launch and reentry vehicle configurations in wind tunnels, where flow visualizations and quantitative flowfield measurements are often desired. Some of these vehicles have rocket motors for propulsion, retro-propulsion, or reaction control. High-pressure air is used to supply these rocket motor plumes. However, it is difficult to make off-body measurements in these regions, for several reasons. First, the plumes themselves lack seeding particles for flow diagnostics, and at the low pressures after expansion, Rayleigh scattering or other molecular techniques yield insufficient signal for flow velocity measurements. Second, the plumes displace particle-seeded tunnel air, preventing measurements in the vicinity of the plume. Third, the plumes force shock waves ahead of the vehicle, which melts the ice crystal fog commonly used for visualization and measurement techniques in certain facilities. In the current work, a novel method for seeding the flow in these small-scale, high-pressure nozzles has been devised and initially demonstrated, potentially enabling quantitative and qualitative measurements with particle-based instruments such as Doppler global velocimetry or particle image velocimetry. The method involves a Venturi contraction to draw the seed liquid out of a reservoir and into the nozzle channel, wherein shearing forces atomize the seed into particles. The concept was tested with a laser sheet visualization, which demonstrated that the flow rate of liquid spray was controllable; a valve could be adjusted to drop the flow rate by up to 65%. This relatively inexpensive and simple technique may prove useful in wind tunnel experiments involving particle-based laser diagnostics and small, high-pressure nozzles.

lasers↗

The molecular spiral arms of NGC 6946

High resolution observations of molecules in external galaxies are essential to understanding physical processes leading to the formation of stars. One question is whether there is a spiral structure in the molecular gas, but it was not possible to resolve the spiral arms of external galaxies until the advent of large millimeter-wave telescopes. With the Institute for Radio Astronomy in the Millimeter Range (IRAM) 30 m telescope, researchers are carrying through the mapping of NGC 6946 in the CO-12(1-0) and (2-1) lines. This galaxy is a large, gas-rich Scd spiral with a strong star formation activity. NGC 6946 is well studied at radio and optical wavelengths, so that it is possible to compare the location of the spiral arms tracers: HI ridge, HII regions and molecular clouds. The disk CO emission is very contrasted (no lines for some positions, 1 K in CO(1-0) for some others) and correlated with the optical spiral arms: this clearly shows up in a figure which presents superimposed contours of CO(2-1) integrated emissivity and of H alpha line emission. The agreement is very good, and there is no displacement across the arm between the CO, HI and H alpha ridges of emission. The arms are barely resolved by the 23 inch beam and the molecular contrast averaged over the map is about 4. The CO(2-1) maxima are closer to the position of the HII regions than those of CO(1-0), which could be due to variations of excitation conditions. The CO excitation in the disk of NGC 6946 is low: when all data are convolved to the same resolution of 23 inches the CO(2-1) lines are about 0.45 times fainter than the CO(1-0) ones, while in the nucleus they have roughly the same intensity. This suggests that in the disk of NGC 6946 most of the CO emission comes from cold optically thick gas located in cloud envelopes rather than from cloud cores. The molecular and atomic component in the observed regions of NGC 6946 seems to be organized in large gaseous complexes.

Casoli, F.↗

Subharmonic Oscillations and Chaos in Dynamic Atomic Force Microscopy

The increasing use of dynamic atomic force microscopy (d-AFM) for nanoscale materials characterization calls for a deeper understanding of the cantilever dynamics influencing scan stability, predictability, and image quality. Model development is critical to such understanding. Renormalization of the equations governing d- AFM provides a simple interpretation of cantilever dynamics as a single spring and mass system with frequency dependent cantilever stiffness and damping parameters. The renormalized model is sufficiently robust to predict the experimentally observed splitting of the free-space cantilever resonance into multiple resonances upon cantilever-sample contact. Central to the model is the representation of the cantilever sample interaction force as a polynomial expansion with coefficients F(sub ij) (i,j = 0, 1, 2) that account for the effective interaction stiffness parameter, the cantilever-to-sample energy transfer, and the amplitude of cantilever oscillation. Application of the Melnikov method to the model equation is shown to predict a homoclinic bifurcation of the Smale horseshoe type leading to a cascade of period doublings with increasing drive displacement amplitude culminating in chaos and loss of image quality. The threshold value of the drive displacement amplitude necessary to initiate subharmonic generation depends on the acoustic drive frequency, the effective damping coefficient, and the nonlinearity of the cantilever-sample interaction force. For parameter values leading to displacement amplitudes below threshold for homoclinic bifurcation other bifurcation scenarios can occur, some of which lead to chaos.

Cantrell, John H.↗

Kinetic and Thermodynamic Characterization of the Cobalt and Manganese Oxyhydroxide Cores Formed in Horse Spleen Ferritin

Horse spleen ferritin (HoSF) containing 800-1500 cobalt or 250-1200 manganese atoms as Co(O)OH and Mn(O)OH mineral cores within the HoSF interior (Co-HoSF and Mn-HoSF) was synthesized, and the chemical reactivity, kinetics of reduction, and the reduction potentials were measured. Microcoulometric and chemical reduction of HoSF containing the M(O)OH mineral core (M = Co or Mn) was rapid and quantitative with a reduction stoichiometry of 1.05+/-0.10 e/M forming a stable M(OH)2 mineral core. At pH 9.0, ascorbic acid (AH2), a two-electron reductant, effectively reduced the mineral cores; however, the reaction was incomplete and rapidly reached equilibrium. The addition of excess AH2 shifted the reaction to completion with a M(3+)/AH2 stoichiometry of 1.9-2.1, consistent with a single electron per metal atom reduction. The rate of reaction between M(0)OH and excess AH2 was measured by monitoring the decrease in mineral core absorbance with time. The reaction was first order in each reactant with second-order rate constants of 0.53 and 4.74/M/min, respectively, for Co- and Mn-HoSF at pH 9.0. From the variation of absorbance with increasing AH2 concentration, equilibrium constants at pH 9.0 of 5.0+/-1.9 for Co-HoSF and 2.9+/-0.9 for Mn-HoSF were calculated for 2M(O)OH + AH2 = 2M(OH)2 f D, where AH2 and D are ascorbic acid and dehydroascorbic acid, respectively. Consistent with these equilibrium constants, the standard potential for the reduction of Co(III)-HoSF is 42 mV more positive than that of the ascorbic acid reaction, while the standard potential of Mn(III)-HoSF is 27 mV positive relative to AH2. Fe(2+) in solution with Co- and Mn-HoSF under anaerobic conditions was oxidized to form Fe(O)OH within the HoSF interior, resulting in partial displacement of the Co or Mn by iron.

Zhang, Bo↗