Multi-Satellite Attitude Prediction program/Orbiting Solar Observatory-8 (MSAP/OSO-8) operating guide

The sun's lower corona and chromosphere and their interaction in the X-ray and ultraviolet (UV) spectral regions were investigated to better understand the transport of energy from the photosphere to the corona. The interaction between the solar electromagnetic and particle radiation and the earth's environment was studied and the background component of cosmic X-rays was discussed

Long slit spectroscopy of NH2 in comets Halley, Wilson, and Nishikawa-Takamizawa-Tago

Long-slit spectra of comets Halley, Wilson and Nishikawa-Takamizawa-Tago were obtained with the 3.9 meter Anglo-Australian Telescope. Spectra of comets Halley and Wilson were obtained with the IPCS at a spectral resolution of 0.5 A and a spatial resolution of 10(exp 3) km. Spectra of comets Wilson and Nishikawa-Takamizawa-Tago were obtained with a CCD at a spectral resolution of 1.5 A and a spatial resolution of approximately 3 x 10(exp 3) km. Surface brightness profiles for NH2 were extracted from the long-slit spectra of each comet. The observed surface brightness profiles extend along the slit to approximately 6 x 10(exp 4) km from the nucleus in both sunward and tailward directions. By comparing surface distribution calculated from an appropriate coma model with observed surface brightness distributions, the photodissociation timescale of the parent molecule of NH2 can be inferred. The observed NH2 surface brightness profiles in all three comets compares well with a surface brightness profile calculated using the vectorial model, an NH3 photodissociation timescale of 7 x 10(exp 3) seconds, and an NH2 photodissociation timescale of 34,000 seconds

Simulation of thermal conductivity and heat transport in solids

Using molecular dynamics (MD) with classical interaction potentials we present calculations of thermal conductivity and heat transport in crystals and glasses. Inducing shock waves and heat pulses into the systems we study the spreading of energy and temperature over the configurations. Phonon decay is investigated by exciting single modes in the structures and monitoring the time evolution of the amplitude using MD in a microcanonical ensemble. As examples, crystalline and amorphous modifications of Selenium and $\rm{SiO_2}$ are considered.Comment: Revtex, 8 pages, 11 postscript figures, accepted for publication in PR

Ab initio studies of phonon softening and high pressure phase transitions of alpha-quartz SiO2

Density functional perturbation theory calculations of alpha-quartz using extended norm conserving pseudopotentials have been used to study the elastic properties and phonon dispersion relations along various high symmetry directions as a function of bulk, uniaxial and non-hydrostatic pressure. The computed equation of state, elastic constants and phonon frequencies are found to be in good agreement with available experimental data. A zone boundary (1/3, 1/3, 0) K-point phonon mode becomes soft for pressures above P=32 GPa. Around the same pressure, studies of the Born stability criteria reveal that the structure is mechanically unstable. The phonon and elastic softening are related to the high pressure phase transitions and amorphization of quartz and these studies suggest that the mean transition pressure is lowered under non-hydrostatic conditions. Application of uniaxial pressure, results in a post-quartz crystalline monoclinic C2 structural transition in the vicinity of the K-point instability. This structure, intermediate between quartz and stishovite has two-thirds of the silicon atoms in octahedral coordination while the remaining silicon atoms remain tetrahedrally coordinated. This novel monoclinic C2 polymorph of silica, which is found to be metastable under ambient conditions, is possibly one of the several competing dense forms of silica containing octahedrally coordinated silicon. The possible role of high pressure ferroelastic phases in causing pressure induced amorphization in silica are discussed.Comment: 17 pages, 8 figs., 8 Table

Mixed valency in cerium oxide crystallographic phases: Determination of valence of the different cerium sites by the bond valence method

We have applied the bond valence method to cerium oxides to determine the oxidation states of the Ce ion at the various site symmetries of the crystals. The crystals studied include cerium dioxide and the two sesquioxides along with some selected intermediate phases which are crystallographically well characterized. Our results indicate that cerium dioxide has a mixed-valence ground state with an f-electron population on the Ce site of 0.27 while both the A- and C-sesquioxides have a nearly pure f^1 configuration. The Ce sites in most of the intermediate oxides have non-integral valences. Furthermore, many of these valences are different from the values predicted from a naive consideration of the stoichiometric valence of the compound

Path integral Monte Carlo simulations of silicates

We investigate the thermal expansion of crystalline SiO$_2$ in the $\beta$-- cristobalite and the $\beta$-quartz structure with path integral Monte Carlo (PIMC) techniques. This simulation method allows to treat low-temperature quantum effects properly. At temperatures below the Debye temperature, thermal properties obtained with PIMC agree better with experimental results than those obtained with classical Monte Carlo methods.Comment: 27 pages, 10 figures, Phys. Rev. B (in press

Interface energies of (100)_{YSZ} and (111)_{YSZ} epitaxial islands on (0001)_{alpha-Al_2O_3} substrates from first principles

We present an ab initio study of the interface energies of cubic yttria-stabilized zirconia (YSZ) epitaxial layers on a (0001)_{alpha-Al_2O_3} substrate. The interfaces are modelled using a supercell geometry and the calculations are carried out in the framework of density-functional theory (DFT) and the local-density approximation (LDA) using the projector-augmented-wave (PAW) pseudopotential approach. Our calculations clearly demonstrate that the (111)_{YSZ} || (0001)_{alpha-Al_2O_3} interface energy is lower than that of (100)_{YSZ} || (0001)_{alpha-Al_2O_3}. This result is central to understanding the behaviour of YSZ thin solid film islanding on (0001)_{alpha-Al_2O_3} substrates, either flat or in presence of defects.Comment: 25 pages, 5 figures, 10 tables, submitted to Physical Review

Pulsar Jets: Implications for Neutron Star Kicks and Initial Spins

We study implications for the apparent alignment of the spin axes, proper-motions, and polarization vectors of the Crab and Vela pulsars. The spin axes are deduced from recent Chandra X-ray Observatory images that reveal jets and nebular structure having definite symmetry axes. The alignments indicate these pulsars were born either in isolation or with negligible velocity contributions from binary motions. We examine the effects of rotation and the conditions under which spin-kick alignment is produced for various models of neutron star kicks. If the kick is generated when the neutron star first forms by asymmetric mass ejection or/and neutrino emission, then the alignment requires that the protoneutron star possesses an original spin with period $P_s$ much less than the kick timescale, thus spin-averaging the kick forces. The kick timescale ranges from 100 ms to 10 s depending on whether the kick is hydrodynamically driven or neutrino-magnetic field driven. For hydrodynamical models, spin-kick alignment further requires the rotation period of an asymmetry pattern at the radius near shock breakout (>100 km) to be much less than ~100 ms; this is difficult to satisfy unless rotation plays a dynamically important role in the core collapse and explosion (P_s\lo 1 ms). Aligned kick and spin vectors are inherent to the slow process of asymmetric electromagnetic radiation from an off-centered magnetic dipole. We reassess the viability of this effect, correcting a factor of 4 error in Harrison and Tademaru's calculation that increases the size of the effect. To produce a kick velocity of order a few hundred km/s requires that the neutron star be born with an initial spin close to 1 ms and that spindown due to r-mode driven gravitational radiation be inefficient compared to standard magnetic braking.Comment: Small changes/additions; final version to be published in ApJ, Vol.549 (March 10, 2001

Excitonic effects in the optical properties of SiC sheet and nanotubes

The quasiparticle band structure and optical properties of single-walled zigzag and armchair SiC nanotubes (SiC-NTs) as well as single SiC sheet are investigated by ab initio many-body calculations using the GW and the GW plus Bethe-Salpeter equation (GW+BSE) approaches, respectively. Significant GW quasiparticle corrections of more than 1.0 eV to the Kohn-Sham band gaps from the local density approximation (LDA) calculations are found. The GW self-energy corrections transform the SiC sheet from a indirect LDA band gap to a direct band gap material. Furthermore, the quasiparticle band gaps of SiC-NTs with different chiralities behave very differently as a function of tube diameter, and this can be attributed to the difference in the curvature-induced orbital rehybridization between the different chiral nanotubes. The calculated optical absorption spectra are dominated by discrete exciton peaks due to exciton states with large binding energy up to 2.0 eV in the SiC sheet and SiC-NTs. The formation of strongly bound excitons is attributed to the enhanced electron-hole interaction in these low dimensional systems. Remarkably, the excited electron amplitude of the exciton wavefunction is found to peak on the Si atoms near the hole position (which is on the C site) in the zigzag SiC-NTs, indicating a charge transfer from an anion (hole) to its neighboring cations by photoexcitation. In contrast, this pronounced peak structure disappear in the exciton wavefunction in the armchair SiC-NTs. Furthermore, in the armchair SiC-NTs, the bound exciton wavefunctions are more localized and also strongly cylindrically asymmetric

First-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: comparison of local and gradient-corrected density-functional theory

A number of diverse bulk properties of the zincblende and wurtzite III-V nitrides AlN, GaN, and InN, are predicted from first principles within density functional theory using the plane-wave ultrasoft pseudopotential method, within both the LDA (local density) and GGA (generalized gradient) approximations to the exchange-correlation functional. Besides structure and cohesion, we study formation enthalpies (a key ingredient in predicting defect solubilities and surface stability), spontaneous polarizations and piezoelectric constants (central parameters for nanostructure modeling), and elastic constants. Our study bears out the relative merits of the two density functional approaches in describing diverse properties of the III-V nitrides (and of the parent species N$_2$, Al, Ga, and In), and leads us to conclude that the GGA approximation, associated with high-accuracy techniques such as multiprojector ultrasoft pseudopotentials or modern all-electron methods, is to be preferred in the study of III-V nitrides.Comment: RevTeX 6 pages, 12 tables, 0 figure