An MO theory of the cubic field splitting of 3d5 6S ions in II-IV compounds of Td symmetry
Molecular orbital techniques used to find cubic field splitting 3a of certain ions in periodic group II-VI compounds of T sub d symmetry
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Oxygen evolution on a SrFeO3 anode - Mechanistic considerations from molecular orbital theory
Various pathways proposed in the literature for the evolution of O2 in electrochemical oxidations are explored using the atom superposition and electron delocalization molecular orbital (ASED-MO) theory and the cluster models of the SrFeO3 surface as a prototype material. Calculations indicate that oxygen atoms can be easily formed on the (100) surface as well as on the edge cation sites of a SrFeO3 anode by the discharge of OH(-), followed by its deprotonation and electron transfer to the electrode. The O atoms can form O2 on the edge and corner sites, where the Fe(4+) is coordinated to four and three bulk oxygen anions, respectively. The calculations strongly disfavor mechanisms involving coupling of oxygen atoms adsorbed on different cations as well as a mechanism featuring an ozone intermediate.
Mehandru, S. P.↗
Molecular orbital studies in oxidation: Sulfate formation and metal-metal oxide adhesion
The chemical mechanisms for sulfate formation from sodium chloride and sulfur trioxide, which is a product of jet fuel combustion was determined. Molten sodium sulfate leads to hot corrosion of the protective oxide layers on turbine blades. How yttrium dopants in nidkel-aluminum alloys used in turbine blades reduce the spalling rate of protective alumina films and enhance their adhesion was also determined. Two other fulfate mechanisms were deduced and structure of carbon monoxide on a clean chronium and clean platinum-titanium alloys surfaces was determined. All studies were by use of the atom superposition and electron delocalization molecular orbital (ASED-MO) theory. Seven studies were completed. Their titles and abstracts are given.
Anderson, A. B.↗
Reaction of O2(+)(X 2Pi sub g) with H2, D2, and HD - Guided ion beam studies, MO correlations, and statistical theory calculations
Guided ion-beam mass spectrometry is used to examined the reactions of vibrationally cold ground-state O2(+)(X 2Pi sub g) with H2, D2, and HD. The energy dependence of the absolute integral cross sections from thermal energy to over 4 eV are measured in the center-of-mass frame of reference. Results are also presented for internally excited O2(+) ions reacting with D2 and HD. The results are consistent with the dominant state being the a 4Pi sub u electronic state. The experimental excitation functions are analyzed in detail and interpreted by extending the molecular orbital correlation arguments of Mahan (1971) and by comparison with results of statistical phase space theory and with a theory that predicts a tight transition state.
Weber, M. E.↗
Forced stationary solutions in a barotropic channel: Multiple equilibria and theory of nonlinear resonance
A barotropic flow over sinusoidal topography in a beta channel in the presence of forcing and dissipation was studied. The work is divided into two parts: (1) computation of the stationary solutions of the model, by Newton's method together with a finite difference approximation, and comparison of solutions with the solutions of the linear theory; (2) development of a nonlinear theory that reproduce the numerical solutions.
Rambaldi, S.↗
Ultrasonic investigation of the superconducting properties of the Nb-Mo system
The superconducting properties of single crystals of Nb and two alloys of Nb with Mo were investigated by ultrasonic techniques. The results of measurements of the ultrasonic attenuation and velocities as a function of temperature, Mo composition, crystallographic direction, and ultrasonic frequency are reported. The attenuation and small velocity changes associated with the superconductivity of the samples are shown to be dependent on the sample resistivity ratio which varied from 4.3 for Nb-9% Mo to 6500 for pure Nb. The ultrasonic attenuation data are analyzed in terms of the superconducting energy gap term of the BCS theory. A new model is proposed for the analysis of ultrasonic attenuation in pure superconductors with two partially decoupled energy bands. To analyze the attenuation in pure superconducting Nb, the existence of two energy gaps was assumed to be associated with the two partially decoupled energy bands. One of the gaps was found to have the normal BCS value of 3.4 and the other gap was found to have the anomalously large value of 10. No experimental evidence was found to suggest that the second energy gap had a different transition temperature. The interpretation of the results for the Nb-Mo alloys is shown to be complicated by the possible existence of a second superconducting phase in Nb-Mo alloys with a transition temperature of 0.35 of the transition temperature of the first phase. The elastic constants of Nb and Nb-Mo alloys are shown to be approximately independent of Mo composition to nine atomic percent Mo. These results do not agree with the current microscopic theory of transition temperature for the transition elements.
Lacy, L. L.↗
Constraints on the origin of the Moon from molybdenum and other siderophile elements
New data on the concentration of molybdenum in the mantle of the Earth and in lunar rocks confirm that most siderophile elements in lunar crustal rocks and lunar basalts derived from the interior have significantly lower concentrations than in the Earth's mantle and much lower concentrations compared to chrondritic meteorites. Different but correlated depletions of Co and P have been found in different lunar samples. The Mo data appear to be correlated with the P and Co depletions. The variations siderophile contents may be explained by small variations in the segregation of the siderophile element data which are consistent with theories for either a terrestrial gran independent origin for the Moon. It is suggested that the Moon formed from the Earth's mantle (depleted in siderophile elements) and segregation of metal within the Moon further lowered the concentrations compared to the Earth's mantle. The Mo data support evidence from other siderophile elements that the Moon almost certainly contains a metal core or pools of segregated metal.
Newsom, H. E.↗
Stellar Laboratories: New GeV and Ge VI Oscillator Strengths and their Validation in the Hot White Dwarf RE0503-289
State-of-the-art spectral analysis of hot stars by means of non-LTE model-atmosphere techniques has arrived at a high level of sophistication. The analysis of high-resolution and high-S/N spectra, however, is strongly restricted by the lack of reliable atomic data for highly ionized species from intermediate-mass metals to trans-iron elements. Especially data for the latter has only been sparsely calculated. Many of their lines are identified in spectra of extremely hot, hydrogen-deficient post-AGB stars. A reliable determination of their abundances establishes crucial constraints for AGB nucleosynthesis simulations and, thus, for stellar evolutionary theory. Aims. In a previous analysis of the UV spectrum of RE 0503-289, spectral lines of highly ionized Ga, Ge, As, Se, Kr, Mo, Sn, Te, I, and Xe were identified. Individual abundance determinations are hampered by the lack of reliable oscillator strengths. Most of these identified lines stem from Ge V. In addition, we identified Ge VI lines for the first time. We calculated Ge V and Ge VI oscillator strengths in order to reproduce the observed spectrum. Methods. We newly calculated Ge V and Ge VI oscillator strengths to consider their radiative and collisional bound-bound transitions in detail in our non-LTE stellar-atmosphere models for the analysis of the Ge IV-VI spectrum exhibited in high-resolution and high-S/N FUV (FUSE) and UV (ORFEUS/BEFS, IUE) observations of RE 0503-289. Results. In the UV spectrum of RE 0503-289, we identify four Ge IV, 37 Ge V, and seven Ge VI lines. Most of these lines are identified for the first time in any star. We can reproduce almost all Ge IV, GeV, and Ge VI lines in the observed spectrum of RE 0503-289 (T(sub eff) = 70 kK, log g = 7.5) at log Ge = -3.8 +/- 0.3 (mass fraction, about 650 times solar). The Ge IV/V/VI ionization equilibrium, that is a very sensitive T(sub eff) indicator, is reproduced well. Conclusions. Reliable measurements and calculations of atomic data are a prerequisite for stellar-atmosphere modeling. Our oscillator-strength calculations have allowed, for the first time, Ge V and Ge VI lines to be successfully reproduced in a white dwarf s (RE 0503-289) spectrum and to determine its photospheric Ge abundance.
Rauch, T.↗
Basic and Applied Materials Science Research Efforts at MSFC Germane to NASA Goals
Presently, a number of investigations are ongoing that blend basic research with engineering applications in support of NASA goals. These include (1) "Pore Formation and Mobility (PFMI) " An ISS Glovebox Investigation" NASA Selected Project - 400-34-3D; (2) "Interactions Between Rotating Bodies" Center Director's Discretionary Fund (CDDF) Project - 279-62-00-16; (3) "Molybdenum - Rhenium (Mo-Re) Alloys for Nuclear Fuel Containment" TD Collaboration - 800-11-02; (4) "Fabrication of Alumina - Metal Composites for Propulsion Components" ED Collaboration - 090-50-10; (5) "Radiation Shielding for Deep-Space Missions" SD Effort; (6) "Other Research". In brief, "Pore Formation and Mobility" is an experiment to be conducted in the ISS Microgravity Science Glovebox that will systematically investigate the development, movement, and interactions of bubbles (porosity) during the controlled directional solidification of a transparent material. In addition to promoting our general knowledge of porosity physics, this work will serve as a guide to future ISS experiments utilizing metal alloys. "Interactions Between Rotating Bodies" is a CDDF sponsored project that is critically examining, through theory and experiment, claims of "new" physics relating to gravity modification and electric field effects. "Molybdenum - Rhenium Alloys for Nuclear Fuel Containment" is a TD collaboration in support of nuclear propulsion. Mo-Re alloys are being evaluated and developed for nuclear fuel containment. "Fabrication of Alumina - Metal Composites for Propulsion Components" is an ED collaboration with the intent of increasing strength and decreasing weight of metal engine components through the incorporation of nanometer-sized alumina fibers. "Radiation Shielding for Deep-Space Missions" is an SD effort aimed at minimizing the health risk from radiation to human space voyagers; work to date has been primarily programmatic but experiments to develop hydrogen-rich materials for shielding are planned. "Other Research" includes: BUNDLE (Bridgman Unidirectional Dendrite in a Liquid Experiment) activities (primarily crucible development), vibrational float-zone processing (with Vanderbilt University), use of ultrasonics in materials processing (with UAH), rotational effects on microstructural development, and application of magnetic fields for mixing.
Source record↗
Component mode synthesis and large deflection vibration of complex structures. Volume 3: Multiple-mode nonlinear free and forced vibrations of beams using finite element method
Multiple-mode nonlinear forced vibration of a beam was analyzed by the finite element method. Inplane (longitudinal) displacement and inertia (IDI) are considered in the formulation. By combining the finite element method and nonlinear theory, more realistic models of structural response are obtained more easily and faster.
Mei, Chuh↗
Coarsening in high volume fraction nickel-base alloys
The coarsening behavior of the gamma-prime precipitate has been examined in high volume fraction nickel-base alloys aged at elevated temperatures for times of up to 5000 h. Although the cube rate law was observed during coarsening, none of the presently available coarsening theories showed complete agreement with the experimental particle size distributions (PSDs). These discrepancies were thought to be due to elastic coherency strains which were not considered by the available models. Increasing the Mo content significantly influenced the PSDs and decreased the coarsening rate of the gamma-prime cubes, as a result of increasing the magnitude of the lattice mismatch. After extended aging times, the gamma-prime cubes underwent massive coalescence into plates at a rate which was much faster than the cuboidal coarsening rate. Once the gamma-prime plates were formed, further coarsening was not observed, and this stabilization of the microstructure was attributed to the development of dislocation networks at the gamma-gamma-prime interfaces.
Mackay, R. A.↗
Undercooling of bulk high temperature metals in the 100 meter drop tube
The 100-meter drop tube at NASA Marshall Space Flight Center provides an excellent opportunity to study the effects of containerless, microgravity processing in metals and alloys. In a series of experiments high melting temperature pure metals were melted in an electron beam furnace and dropped in vacuum. Sample sizes ranged from 0.175 to 1.2 grams. Large undercoolings on the order of 18 percent of the melting temperature were observed in Ti, Zr, Nb, Mo, Rh, Ta, and Pt. Undercoolings of 5 to 18 percent T(m) were observed in Ru and Ir. These undercooling results are consistent, repeatable, and occur in a high percentage of experiments. The experimental technique will be presented as well as the resultant microstructures of undercooled drops. The data will be discussed with respect to nucleation theory.
Hofmeister, William↗
A Coupled Approach for Structural Damage Detection with Incomplete Measurements
This historical work couples model order reduction, damage detection, dynamic residual/mode shape expansion, and damage extent estimation to overcome the incomplete measurements problem by using an appropriate undamaged structural model. A contribution of this work is the development of a process to estimate the full dynamic residuals using the columns of a spring connectivity matrix obtained by disassembling the structural stiffness matrix. Another contribution is the extension of an eigenvector filtering procedure to produce full-order mode shapes that more closely match the measured active partition of the mode shapes using a set of modified Ritz vectors. The full dynamic residuals and full mode shapes are used as inputs to the minimum rank perturbation theory to provide an estimate of damage location and extent. The issues associated with this process are also discussed as drivers of near-term development activities to understand and improve this approach.
James, George↗
Multidimensional analysis of fast-spectrum material replacement measurements for systematic estimation of cross section uncertainties
A series of central core and core-reflector interface sample replacement experiments for 16 materials performed in the NASA heavy-metal-reflected, fast spectrum critical assembly (NCA) were analyzed in four and 13 groups using the GAM 2 cross-section set. The individual worths obtained by TDSN and DOT multidimensional transport theory calculations showed significant differences from the experimental results. These were attributed to cross-section uncertainties in the GAM 2 cross sections. Simultaneous analysis of the measured and calculated sample worths permitted separation of the worths into capture and scattering components which systematically provided fast spectrum averaged correction factors to the magnitudes of the GAM 2 absorption and scattering cross sections. Several Los Alamos clean critical assemblies containing Oy, Ta, and Mo as well as one of the NCA compositions were reanalyzed using the corrected cross sections. In all cases the eigenvalues were significantly improved and were recomputed to within 1 percent of the experimental eigenvalue. A comparable procedure may be used for ENDF cross sections when these are available.
Klann, P. G.↗
Wind distances for planetary nebulae
A new method for the determination of distances to planetary nebulae is presented. If a star has a strong wind that produces a P Cygni profile in its spectrum, an escape velocity may be inferred from the terminal velocity, which provides a relation involving stellar temperature, luminosity, and mass. The theory of stellar evolution provides a second relation among these three variables, so that once the star's temperature is known, it is possible to simultaneously derive its mass and luminosity, and hence its distance. The method is applied to several test cases that illustrate its viability and current limitations.
Kaler, J. B.↗
Cellular and molecular responses to increased skeletal muscle loading after irradiation
Irradiation of rat skeletal muscles before increased loading has been shown to prevent compensatory hypertrophy for periods of up to 4 wk, possibly by preventing satellite cells from proliferating and providing new myonuclei. Recent work suggested that stem cell populations exist that might allow irradiated muscles to eventually hypertrophy over time. We report that irradiation essentially prevented hypertrophy in rat muscles subjected to 3 mo of functional overload (OL-Ir). The time course and magnitude of changes in cellular and molecular markers of anabolic and myogenic responses were similar in the OL-Ir and the contralateral nonirradiated, overloaded (OL) muscles for the first 3-7 days. These markers then returned to control levels in OL-Ir muscles while remaining elevated in OL muscles. The number of myonuclei and amount of DNA were increased markedly in OL but not OL-Ir muscles. Thus it appears that stem cells were not added to the irradiated muscles in this time period. These data are consistent with the theory that the addition of new myonuclei may be required for compensatory hypertrophy in the rat.
Non-NASA Center↗
Investigation of Stacking Fault and Antiphase Boundary Segregation in Ni-Based Superalloys Using Density Functional Theory
Ni-base superalloys have a long history of use in jet turbine engines, and efforts to improve their performance in that application are ongoing. It is known that the precipitation of the Ni3Al γ' phase within the disordered FCCγ phase strengthens the overall material. However, in the high-temperature environment found inside a turbine engine during operation, creep can cause the γ' phase to transform to different, weaker phases along stacking faults, leading to a deterioration of performance. In the γ' phase one mode of creep deformation is the formation of stacking fault ribbons, which consist of intrinsic stacking faults further shearing into antiphase boundaries (APBs). It is also known that certain alloying additions exhibit segregation to stacking faults. If segregating elements could be identified which segregate to the intrinsic stacking fault, but not to the APB, the inclusion of such elements could lead to improved creep strength in these alloys. To investigate this possibility, a density functional investigation of the segregation of W, Mo and Cr to both a superlattice intrinsic stacking fault (SISF) and an APB was performed. It was found that W, Mo and Cr all exhibit segregation to the SISF. In contrast, for the APB, Cr was either energy-neutral, or segregates, depending on the presence of additional nearby Cr, or on the specific lattice site upon which it was placed, while Mo and W did not segregate. Because W and Mo segregate to the SISF but not to the APB, the inclusion of these elements could provide a degree of protection against creep-related deterioration.
Good, Brian S.↗
M dwarfs from the Einstein extended medium sensitivity survey
A complete sample of X-ray selected M dwarfs are presented which were serendipitously detected in the extended Einstein Observatory Medium Sensitivity Survey (MSS). The MSS detected only early M dwarfs (type MO through M5), 84 percent of which were emission stars (i.e., type Me V). It was calculated that the X-ray luminosity function for early M dwarfs with a log Lx greater than 27.6 and, by comparison to optical luminosity functions, find that about 25 percent of all early M dwarfs emit X-rays at a level greater than log Lx = 27.6. This result is compared to luminosity function estimates from optically selected samples and discussed in light of the sample's kinematic and mean age. Also presented is H alpha and Ca II K line fluxes for each member of the sample and it is shown that the surface H alpha and Ca II K luminosities do indeed correlate with Lx. The significance of this effect to theories of chromospheric and coronal heating is explained.
Fleming, Thomas A.↗