Science.gov (United States)

Generally the photonic band gap (PBG) is a multi-variable function of several parameters related to the shape and size of the dielectric columns of photonic crystals (PhCs), and a time-consuming step-by-step scanning process for each parameter has to be used to find their best combination yielding maximum PBG. In this letter, the widely used Nelder-Mead simplex algorithm is introduced to optimize these parameters simultaneously to find a larger PBG for a new kind of two-dimensional (2D) hexagonal GaAs-Air PhC. This structure can be conveniently produced by the single-exposure holographic lithography, and the specific holographic design is also systematically investigated. This study reveals that the band gaps of PhCs made by holographic lithography may be widened by introducing irregularity of the columns and lowering the symmetry of the ...

International Nuclear Information System (INIS)

The structural, electronic and optical properties of ZnX and CdX (X = Se, Te and S) are studied using density functional theory by the Wien2k package. The energy band gap, real and imaginary parts of the dielectric function, energy loss function, optical absorption coefficient and reflectivity spectra of these compounds are calculated. The Engel-Vosko approach improves the energy band gaps of ZnX and CdX compounds. The calculated optical parameters are in good agreement with available experimental results, particularly in the Engel-Vosko approach. Furthermore the effect of hydrostatic pressure on the energy band gap, the real and imaginary parts of the dielectric function of these compounds is studied. The first and second order pressure coefficient for the energy band gaps, the static dielectric function and the static reflectivity spectra are calculated.

International Nuclear Information System (INIS)

We present a comprehensive, up-to-date compilation of band parameters for the technologically important III - V zinc blende and wurtzite compound semiconductors: GaAs, GaSb, GaP, GaN, AlAs, AlSb, AlP, AlN, InAs, InSb, InP, and InN, along with their ternary and quaternary alloys. Based on a review of the existing literature, complete and consistent parameter sets are given for all materials. Emphasizing the quantities required for band structure calculations, we tabulate the direct and indirect energy gaps, spin-orbit, and crystal-field splittings, alloy bowing parameters, effective masses for electrons, heavy, light, and split-off holes, Luttinger parameters, interband momentum matrix elements, and deformation potentials, including temperature and alloy-composition dependences where available. Heterostructure band ...

International Nuclear Information System (INIS)

Ab initio calculations of the electronic structure were performed for the silver palladium oxide, Ag_2PdO_2, by the full potential mixed linearized augmented plane wave and augmented plane wave plus local orbitals method (mixed LAPW/APW+lo) within the density functional theory and using the generalized gradient approximation (GGA96, Phys. Rev. Lett. 77 (1996) 3865) for the exchange-correlation potential. The lattice parameters were calculated from the ground-state total energy versus volume curve, and are in good agreement with the available experimental results. Our calculations of band structure predicted that the compound Ag_2PdO_2 has indirect band gap, and the Pd 4d states strongly hybridize with the O 2p states all over the valence bands and conduction bands. The valence bands are composed mainly of Ag, Pd 4d ...

International Nuclear Information System (INIS)

The structural and electronic properties of the A-15 compounds Nb_3Rh and Nb_3Ir were studied by means of escalar relativistic full-potential linearized augmented-plane wave (FP-LAPW) calculations with generalized gradient corrections. An investigation of the band structure of the hypothetical Nb_3Nb compound was also performed at the theoretical equilibrium lattice constant to ascertain the contribution of the nontransition elements on the B site in these A_3B-type compounds. Band structures and total densities of states were obtained. A rough estimate of the electron-phonon coupling parameter #lambda# as well as of the electronic specific-heat coefficient #gamma# were obtained for both Nb_3Rh and Nb_3Nb, which confirms that this latter is a low-temperature superconductor with T_c - 10K.

International Nuclear Information System (INIS)

We studied the influence of alloying on the structural and electronic properties of the unrelaxed and relaxed Si_1_-_yC_y random alloys by means of ab initio theoretical calculations using two methods: (i) a supercell approach in connection with the plane-wave pseudopotential method; (ii) the full-potential augmented plane-wave plus local orbitals (APW+lo) method. The first method is used to obtain the relaxed atomic structure. The relaxed atomic positions obtained by pseudopotential calculations were used to calculate the band structure via the second method. The local density approximation was used for the exchange and correlation energy density functional. We investigated the lattice parameters and band gap energies. We found that a quite smaller gap appears in the neighborhood of y=0.03125 concentration of C atoms. The band gap shows a ...

Energy Technology Data Exchange (ETDEWEB)

The passive films formed on 316L stainless steel in various NaCl solutions have been investigated by capacitance measurements (Mott-Schottky). Pitting parameters have been determined using the galvano-kinetic polarisation method. The obtained results reveal the existence of a shallow and a deep donor level localised in the band gap of the semiconducting oxide film. These energy levels are due to iron ions in the tetrahedral and octahedral positions. It also appears that the participation of the deep donor level effects the electric field. The study developed allows us to compare characteristic parameters of the electronic structure of the passive film to those related to pitting susceptibility. (authors) 25 refs.

International Nuclear Information System (INIS)

The detailed electronic energy band structure of hexagonal close-packed #alpha#-zirconium, corresponding to the atomic configuration of 4d"25s"2 of its four outermost valence electrons, has been computed by the composite-wave variational version of the augmented-plane-wave(APW) method in conjunction with the X#alpha#(#alpha# = 0.70424) exchange approximation for obtaining the potentials. From these data the electronic density of states and its angular-momentum-decomposed components have been obtained by the Raubenheimer-Gilat method. These quantities are required in order to calculate the electron-phonon interaction parameter (lambda) and the superconducting transition temperature (Tsub(c)) within the framework of the theories of Gaspari and Gyorffy and McMillan. A study of the variation of Tsub(c) with the Coulomb pseudopotential (#mu#*) revealed that #mu#* = 0.1 yields the best agreement between theory and experiment for ...

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We develop a continuum description for the axial segregation of granular materials in a long rotating drum based on the dynamics of the thin near-surface granular flow coupled to bulk flow. The equations of motion are reduced to the one-dimensional system for two local variables only, the concentration difference and the dynamic angle of repose, or the average slope of the free surface. The parameters of the system are established from comparison with experimental data. The resulting system describes both initial transient traveling wave dynamics and the formation of quasi-stationary bands of segregated materials. A long-term evolution proceeds through slow logarithmic coarsening of the band structure which is analogous to the spinoidal decomposition described by the Cahn-Hilliard equation. {copyright} {ital 1999} {ital The American Physical Society}

Energy Technology Data Exchange (ETDEWEB)

The structural and electronic properties of the A-15 compounds Nb{sub 3}Rh and Nb{sub 3}Ir were studied by means of escalar relativistic full-potential linearized augmented-plane wave (FP-LAPW) calculations with generalized gradient corrections. An investigation of the band structure of the hypothetical Nb{sub 3}Nb compound was also performed at the theoretical equilibrium lattice constant to ascertain the contribution of the nontransition elements on the B site in these A{sub 3}B-type compounds. Band structures and total densities of states were obtained. A rough estimate of the electron-phonon coupling parameter {lambda} as well as of the electronic specific-heat coefficient {gamma} were obtained for both Nb{sub 3}Rh and Nb{sub 3}Nb, which confirms that this latter is a low-temperature superconductor with T{sub c} - 10K.

Energy Technology Data Exchange (ETDEWEB)

Band-structure studies of NbN and VN are reported. The results of angle-resolved photoemission experiments performed on NbN/sub 0.93/ and VN/sub 0.89/ are presented. The bulk-band structures calculated for stoichiometric NbN and VN using the linearized augmented-plane-wave method are presented and utilized in the interpretation of the experimental spectra. It is shown that most of the features in the spectra can be accounted for by direct bulk-band transitions. A fairly good agreement between experimental and calculated band locations and dispersions is obtained.

International Nuclear Information System (INIS)

GaAs1-xPx p-n junction structures were grown on the epi-ready n-type GaAs(100) substrate by solid source MBE system for different phosphor compositions. To obtain the lattice-match sample structure was applied graded growth procedure. The structural and optical properties of the sample structures with different P concentration were investigated by using X-ray diffraction (XRD), spectroscopic ellipsometry (SE). In addition, The range of lattice parameters in the graded epilayer and phosphorous composition were determined from the HRXRD rocking curve simulation. We analyse dielectric function spectra of disordered GaAs1-xPx junction structures measured using spectroscopic ellipsometry at room temperature in the 0.6-4.7 eV photon energy region. The critical energy points such as band gap energy and spin-orbit-split energy of these ...

International Nuclear Information System (INIS)

... deformed nuclei eigenvalues even-odd nuclei gold 195 hamiltonians iridium

International Nuclear Information System (INIS)

The decay of molybdenum-101 has been investigated using the three-parameter (#gamma#-#gamma#-t) coincidence system of HPGe-HPGe detectors. According to the off-line analysis, the decay scheme was modified. The positions of 221.80, 318.00, 377.90; 452.50, 515.42, 1011.05, and 1759.72 keV transitions have been arranged again, the transition positions of 104.70, 105.95, and 774.15 keV gamma rays have been assigned for the first time, the positions of 169.00, 590.91, 980.52, and 1431.68 keV transitions have been reconfirmed, and the 1508.01 keV gamma ray was observed simultaneously for the first time and its transition position has been assigned. The #beta#"- intensities and the values of log ft of most levels were calculated. Combining with the high-spin states observed by the in-beam #gamma#-ray spectroscopy of previous decay works, the structure of the excited positive/negative-parity yrast states of "1"0"1Tc is discussed using a projected shell ...

CERN Document Server

We study the ground state of an ideal coupled two-component gas of ultracold atoms in a one dimensional optical lattice, either bosons or fermions. Due to the internal two-level structure of the atoms, the Brillouin zone is twice as large as imposed by the periodicity of the lattice potential. This is reflected in the Bloch dispersion curves, where the energy bands regularly possess several local minima. As a consequence, when the system parameters are tuned across a resonance condition, a non-zero temperature topological first order phase transition occurs which arises from an interplay between initernal and kinetic atomic energies. It is shown that these phenomena are also captured for two and three dimensional optical lattices.

British Library Electronic Table of Contents (United Kingdom)

The z-phase, existing between 35% and 70% U in Pu, belongs to the high-density phases seen from the point of view of systematics of allotropic modifications of Pu metal. Despite the volume per actinide atom only slightly higher than for a-Pu, it magnetic susceptibility is much higher than for a-Pu and exceeds even the d-Pu value. Similarly, the Sommerfeld coefficient g>40mJ/mol Pu K2 exceeds the experimental d-Pu value. The data confirm that the volume is not the primary control parameter affecting the situation around the Fermi level of common Pu phases and they point against the traditional belief that they are essentially narrow 5f band systems. Electronic structure calculations suggest that the 5f states of Pu have slightly lower occupancy comparing with d-Pu. A tendency to the 5f loca...

International Nuclear Information System (INIS)

The composite wave variational version of the APW (augmented plane wave) method is used to obtain the electronic band structure of the compounds boron phosphide and boron arsenide at the high symmetry points #GAMMA#, X, and L. The tight binding interpolation scheme of Slater and Koster is used to calculate the rest of the band structure. The results show that both these materials are indirect band gap semiconductors. The density of states, and the imaginary part of the dielectric constant is also calculated. The theoretical results are compared with the reported experimental and theoretical data. (author).

Energy Technology Data Exchange (ETDEWEB)

Polycrystalline ZnS semiconducting films have been prepared in sandwich configuration by spray pyrolysis technique using ZnO-coated glass substrates and mixed aqueous solutions of ZnCl{sub 2} and thiourea. The sandwich structures have been produced successfully by means of ZnO-coated glass substrates. The produced ZnS films have been crystallized in a wurtzite structure and had a direct band gap energy of 3.62 eV. The electrical properties of the sample have been studied by an analysis based on the thermally stimulated current spectra in the temperature range of 40-300 K with various heating rates. A set of curves of I (T) for varying initial density of filled traps at a heating rate of {beta} {sub 2}=0.06 K s{sup -1} indicate that the observed peaks in the TSC curve of polycrystalline ZnS films have first-order features. In order to evaluate the trap parameters of ZnS films, we have used curve-fitting ...

International Nuclear Information System (INIS)

The structural transition and anomalous properties of the high temperature A-15 superconductors have been investigated from two different standpoints. The first is a Landau theory based on Gorkov's physical model of a Peierls-like charge density wave (CDW) transition involving electronic CDW order parameters coupled to phonon coordinates. Pretransition elastic anomalies, softening of the [1 anti 10] transverse ([1 anti 10] polarized) phonon, sublattice distortions, variation of transition temperature with stress and alloying and other effects have been accurately predicted, and a detailed comparison is made with experimental results. Central peaks in neutron scattering are shown to be non-dynamic in nature and no pretransition forbidden (300) reflection is predicted. The GAMMA_1_2 optic mode does not go soft at the transition, though its frequency is expected to be temperature dependent right up to room temperature. A tight binding, two (3-D) ...

International Nuclear Information System (INIS)

The self-consistent-pseudopotential method is applied to the A-15 compounds Nb_3Ge and Nb_3Al. The Fermi energy is found to lie in a region of very flat bands having a bonding character along the Nb chains. Comparison with the band structures of the (nonexistent) A-15 materials Nb_3Nb and Nb_3/sup asterisk/ (chains only) suggest that the p states on the Ge and Al atoms are instrumental in determining the position of the Fermi level. There is little evidence for rigid-band behavior in the Nb_3Al/sub x/Ge/sub 1-x/ system. Studies of the effects of chain dimerization in Nb_3Ge suggest that states at R and M are more likely candidates to participate in structural transitions than states at GAMMA or X.

CERN Document Server

The stellar disc kinematics in a sample of fifteen intermediate- to late-type edge-on spiral galaxies are studied using a dynamical modeling technique. The sample covers a substantial range in maximum rotation velocity and deprojected face-on surface brightness and contains seven spirals with either a boxy- or peanut-shaped bulge. Dynamical models of the stellar discs are constructed using the disc structure from $I$-band surface photometry and rotation curves observed in the gas. The differences in the line-of-sight stellar kinematics between the models and absorption line spectroscopy are minimized using a least-squares approach. The modeling constrains the disc surface density and stellar radial velocity dispersion at a fiducial radius through the free parameter $\\sqrt{M/L}$ $(\\sigma_{\\rm z}/\\sigma_{\\rm R})^{-1}$, where $\\sigma_{\\rm z}/\\sigma_{\\rm R}$ is the ratio of vertical and radial velocity dispersion and ...

Science.gov (United States)

The visible absorption spectra of 1,4-(dihydroxy)-9,10-anthraquinone and of Co(II), Ni(II), Cu(II) and Zn(II) chelates have been studied in different organic solvents. This system provides a model for the anthracycline antibiotics and their metal chelates. The band structure of the spectrum has been determined using the second and fourth derivatives of the spectrum. The visible absorption band of the parent molecule can be assigned to a single electronic state with a reduced dipole moment in the excited state; structure in this band is ascribed to two overlapping vibrational progressions. In contrast, the dianion (hydroxy protons removed) shows a single electronic state with an increased dipole moment in the excited state; structure in this band can be assigned to a single vibrational progression. All of the metal chelates show spectra which ...

Energy Technology Data Exchange (ETDEWEB)

We study two correlated electrons in a nearest-neighbour tight-binding chain, with both on-site and nearest-neighbour interaction. Both the cases of parallel and antiparallel spin are considered. In addition to the free electron band for two electrons, there are correlated bands with positive or negative energy, depending on whether the interaction parameters are repulsive or attractive. Electrons form bound states, with amplitudes that decay exponentially with separation. Conditions for such states to be filled at low temperatures are discussed.

International Nuclear Information System (INIS)

The purified integral membrane protein, band 3, from human erythrocytes was inserted into egg lecithin liposomes. The insertion of band 3 was determined from thermal transition data from the analysis of the C-H stretching region bands recorded at temperatures from 25 to -22"oC. Raman spectra show that band 3 considerably broadens and lowers the thermal transition of egg lecithin liposomes, suggesting the insertion of band 3. The band 3-inserted liposomes were irradiated with gamma-rays (40 Gy) and the radiation target groups were determined by the analysis of the structural sensitive Raman bands in the 1600-1700 cm"-"1 (amide I), 1200-1300 cm"-"1 (amide III) and 550-1030 cm"-"1 (side chain amino groups) regions. The radiation-sensitive groups as identified from Raman spectra in the region 550-1030 cm"-"1 are tyrosines ...

Science.gov (United States)

We adapt the Jain-Taylor (2003) shear-ratio geometric lensing method to measure the dark energy equation of state, w = pv/?v and its time derivative from dark matter haloes in cosmologies with arbitrary spatial curvature. The full shear-ratio covariance matrix is calculated for lensed sources, including the intervening large-scale structure and photometric redshift errors as additional sources of noise, and a maximum likelihood method for applying the test is presented. Decomposing the lensing matter distribution into dark matter haloes we calculate the parameter covariance matrix for an arbitrary experiment. Combining with the expected results from the cosmic microwave background (CMB) we design an optimal survey for probing dark energy. This shows that a targeted survey imaging 60 of the largest clusters in a hemisphere with five-band optical photometric redshifts to a median galaxy depth of zm = 0.9 could measure w0 ? ...

Energy Technology Data Exchange (ETDEWEB)

The interaction of thermal radiation with conduction and convection in thermally developing absorbing, emitting, non-gray gas particulate turbulent suspension flow through a circular tube is investigated. The contribution of thermal radiation is obtained through evaluation of the total hemispherical emittance of the particulate cloud and through evaluation of single band absorptances for molecular gases, modified to account for the interaction with the particles. The governing differential equation is derived as a (nonlinear) energy equation, coupled with integral equations to find the thermal radiation contributions. The energy equation is solved numerically by an implicit finite difference with its iterative procedure. Qualitative results for Nusselt numbers are shown for a variety and range of parameters, such as optical thickness of particulates and single molecular gas bands, relative gas band ...

International Nuclear Information System (INIS)

The electronic structure and properties of the cubic Laves phase (C15) compounds ZrZn_2 and ZrV_2 have been determined using our all-electron full-potential linearized-augmented-plane-wave (FLAPW) method for bulk solids. The computations were performed in two stages: (i) self-consistent warped muffin tin and (ii) self-consistent full potential. Spin-orbit coupling was included after either stage. The effects of the inclusion of the nonspherical terms inside the muffin tins on the eigenvalues is found to be small (of order 1 mRy). However, due to the fact that some of the bands near the Fermi level are flat, this effect leads to a much higher value of the density of states at E/sub F/ in ZnZr_2. The most important difference between the materials ZrZn_2 and ZrV_2 is the position of the d bands derived from the Zr and V atoms. Consequently, these materials have completely different Fermi surfaces. We have investigated the ...

British Library Electronic Table of Contents (United Kingdom)

We have measured the frequency-dependent dielectric function of semi-crystalline polybutylene terephthalate (PBT) in the terahertz region between 100?GHz and approximately 2.8?THz. A characteristic band is observed around 2.38?THz. The intensity of this band is a good indicator of the degree of crystallinity of the different samples. A potential assignment of this band is proposed, based on the comparison with spectroscopic data of the structurally very similar polyethylene terephtalate (PET). Furthermore, the frequency-dependent index of refraction of PBT reveals more insight about the morphology and different thermal history of the samples under investigation.

British Library Electronic Table of Contents (United Kingdom)

The pentenary compound semiconductor Cu(In,Ga)(Se,S)2 is one of the most attractive materials for high-efficiency solar cells due to its tunable band gap to match well the solar spectrum. In this study, semiconducting Cu(In,Ga)(Se,S)2 thin films were prepared by a classical two-step growth process, which involves the selenization and/or sulfurization of In/Cu?Ga precursor. During the precursor formation step metallic In/Cu?Ga alloys were deposited onto the Mo-coated soda-lime glass substrates by DC magnetron sputter process. The respective precursors were subsequently reacted with H2Se and/or H2S gasses, at elevated temperatures. By optimizing the selenization parameters, such as the gas concentrations, reaction time, reaction temperature, and the flow of H2Se and H2S, high quality, single...

International Nuclear Information System (INIS)

We studied the effects of co-doping with Li and Al on the energy gaps of MgB2 by performing point-contact Andreev-reflection spectroscopy (PCAR) in polycrystalline Mg1-x(Al?Li1-?)xB2 samples with x?0.4. Even though the lattice parameters and the critical temperature of the compound simply scale with the effective Al content ?x, irrespective of the Li concentration, the energy gaps do not. In particular, for a given effective Al content, the comparison with Mg1-y(Al)yB2 with y = ?x shows that the ? bandgap is practically the same while the ? bandgap is higher. A clear gap merging is observed in the most doped sample (x = 0.4) when Tc<20 K. The results are discussed within the two-band Eliashberg theory and compared to the outcomes of first-principles calculations of the effects of Li and Al co-doping on the electronic structure of magnesium diboride.

International Nuclear Information System (INIS)

Nonrelativistic band calculations of Mattheiss for Nb and Petroff and Viswanathan for Mo are used to calculate the imaginary part epsilon_2 of the dielectric function for these metals. The structure resulting from interband transitions in the frequency range 0.1--0.5 Ry is found to give fairly good agreement with experiment. The calculation indicates that structure in epsilon_2 can arise from transitions away from symmetry points and lines in the Brillouin zone. The difficulty in distinguishing between the direct and indirect transition models for epsilon_2 is shown to arise from a lack of strong optical critical points. Predictions of the rigid-band model for the optical properties of Nb-Mo alloys are presented.

International Nuclear Information System (INIS)

The band offsets and subband levels in a double quantum well layer for a 660 nm-Ga_0_._4In_0_._6P/(Al_0_._5Ga_0_._5)_0_._5In_0_._5P quantum well laser are determined by photoreflectance using a 410 nm InGaN laser with current modulation at room temperature. The subband levels are analyzed by numerical calculation of the Schroedinger equation for the layer structure by varying the conduction band offset and compared with the measured photoreflectance spectra. The conduction band offset ratio is determined to be 0.5+0.03. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

International Nuclear Information System (INIS)

Superconductivity in A-15 compounds is examined in terms of electron pairing induced by exchange of acoustic plasmons. The electronic band structure of Nb_3Sn, V_3Si, and similar materials favor transition temperatures of Tsub(c)approximately20 K. (Auth.).

International Nuclear Information System (INIS)

We use the Generalized Quasi-Chemical Approach (GQCA) combined with ab initio ultrasoft pseudopotential calculations within density functional theory in order to obtain the structural and electronic properties of Al_xGa_yIn_1_-_x_-_yX (X=As, P or N) quaternary alloys in the zincblende structure. Results for the bond lengths show that their variations with composition are approximately linear and that they do not deviate much from the values of the corresponding binary compounds. For the variation of the band gaps, we obtain a bowing parameter b=0.26 eV for the (Ga_0_._4_7In_0_._5_3As)_z(Al_0_._4_8In_0_._5_2As)_1_-_z quaternary alloy lattice matched to InP, in very good agreement with experimental data. In the case of AlGaInN, a bowing parameter of 0.22 eV is obtained for zincblende AlGaInN lattice matched to GaN. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Energy Technology Data Exchange (ETDEWEB)

High-spin states in {sup 177}Ta were produced using the {sup 170}Er({sup 11}B, 4{ital n}) reaction at 55 and 60 MeV. Considerable extensions have been made to the previously known level scheme, and new structures have been found. {ital B}({ital M}1)/{ital B}({ital E}2) ratios have been extracted for strongly coupled bands. The behavior of the different rotational cascades, in particular the anomalous crossing frequency observed in the [541]1/2{sup {minus}} proton {ital h}{sub 9/2} band and the occurrence of ``identical bands,`` is discussed. Comparisons are made with projected shell model calculations.

International Nuclear Information System (INIS)

Accurate full-potential self-consistent linearized augmented-plane-wave (FLAPW) calculations have been carried out for hexagonal boron nitride. The resulting energy-band structure indicates that this material is an indirect-gap insulator and shows the existence of two unoccupied interlayer bands, similar to those found in graphite and graphite intercalation compounds. Chemical bonding is mainly covalent, with a small charge transfer towards the nitrogen atoms. Moreover, model-potential calculations, based on first-principles FLAPW wave functions and potentials, have been used to study slabs of thickness up to 35 layers. Contrary to the case of graphite, our results do not provide evidence of surface states associated with the interlayer bands.

Energy Technology Data Exchange (ETDEWEB)

The electronic structure of the C15, or cubic-Laves-phase material, UAl/sub 2/ has been calculated using the linearized relativistic augmented-plane-wave method. The anomalous behavior of the electrical resistivity, specific heat, and magnetic susceptibility can be explained by the fine structure of the density of states near the Fermi energy alone, without the necessity of the introduction of drastic spin fluctuations or many-body effects.

UK PubMed Central (United Kingdom)

A method has been developed to predict the effects of mutations in the p53 cancer suppressor gene. The new method uses novel parameters combined with previously established parameters. The most important...Full Text Available

International Nuclear Information System (INIS)

The first-order relativistic correction to the kinetic energy of an electron, the mass-velocity term, is not bounded from below. It can, therefore, not be used within a variational framework. To overcome this deficiency we developed a method to include the entire relativistic kinetic energy #sq root#(p"2c"2+m_0"2c"4)-m_0c"2 in a spline-augmented plane-wave band calculation. The first results for silver are quite promising, especially for d and p states: The analysis of the energies of the core states as well as of the valence band structure suggests that the energies of d bands are reproduced within 1 mRy. However, the combination of the relativistic kinetic energy with the Darwin term leads to energies which are too low for s-like valence states by 10 mRy. Therefore, the s and d valence band complex is spread out and the Fermi level is lowered by the same amount as the s states. We ...

International Nuclear Information System (INIS)

The ternary compound CuInS2 is attractive for solar cells due to its band gap of 1.54 eV which borders the optimum value necessary for conversion of a solar spectrum. Recently, works on thin film cells based on this material (ZnO/CuInS2) has been reported to show efficiency as high as 11.4%. In this paper, the orientation and the morphology of CuInS2 sprayed films are determined by the means of X-ray diffraction and scanning electron microscopy. Sprayed CuInS2 films deposited onto a transparent Pyrex substrate with standard fabrication parameters show a chalcopyrite structure with a preferential orientation (1 1 2). A model based on the calculation of the relative dielectric function ? has been performed in order to obtain the profile of variation of this parameter and to understand the optical behavior of this material via its transmittance and reflectance in visible and near-infrared regions (0.35-2.5 ...

Energy Technology Data Exchange (ETDEWEB)

We give a theoretical design for a locally resonant two-dimensional cylindrical structure involving a pair of C-shaped voids in an elastic medium which we term as double 'C' resonators (DCRs) and imbedded thin stiff bars, that displays the negative refraction effect in the low frequency regime. DCRs are responsible for a low frequency band gap which hybridizes with a tiny gap associated with the presence of the thin bars. Using an asymptotic analysis, typical working frequencies are given in closed form: DCRs behave as Helmholtz resonators modeled by masses connected to clamped walls by springs on either side, while thin bars behave as a periodic bi-atomic chain of masses connected by springs. The discrete models give an accurate description of the location and width of the stop band in the case of the DCR and the first two dispersion bands for the periodic thin bars. We then combine ...

Energy Technology Data Exchange (ETDEWEB)

The pressure dependence of the photoluminescence (PL) transition associated with the fundamental band gap of ZnO nanowires has been studied at pressures up to 15 GPa. ZnO nanowires are found to have a higher structural phase transition pressure around 12 GPa as compared to 9.0 GPa for bulk ZnO. The pressure-induced energy shift of the near band-edge luminescence emission yields a linear pressure coefficient of 29.6 meV/GPa with a small sublinear term of -0.43 meV/GPa{sup 2}. An effective hydrostatic deformation potential -3.97 eV for the direct band gap of the ZnO nanowires is derived from the result.

International Nuclear Information System (INIS)

Electronic energy bands of LaH"2 and NdH"2 have been calculated by the composite-wave variational version of the augmented plane wave method. Crystal potentials for both the hydrides were constructed by the superposition of the atomic potentials of Herman and Skillman. From the band structure data, density of states, joint density of states, optical absorption spectra and Fermi surfaces of these two hydrides have been calculated. The results of the optical studies have been successfully compared with the experimental results of Weaver et al. From the theoretical point of view the present results for LaH"2 have been satisfactorily compared with the results of Gupta et al. Since no theoretical calculation exists for ndH"2, theoretical comparison, in this case, was not possible for NdH"2. (author).

International Nuclear Information System (INIS)

The electronic structure and optical properties in tetragonal ceramics PbTiO_3, are studied by using full-potential linearized augmented plane wave method in density functional theory with the generalized gradient approximation by WIEN2K package. The theoretical calculated optical properties and energy loss spectrum yield a static refractive index of 2.59 and a plasmon energy of 22.7eV for the tetragonal phase. The effective electron number at low energy saturates near 22-23eV with the value of 50 for the effective electron number. The results show a indirect band gap of 2.2eV at the I' point in the Brillouin zone. The :calculated band structure and density of states of PbTiO_3 agree with previous experimental and theoretical results.

International Nuclear Information System (INIS)

Using an ab initio pseudopotential method within a generalized gradient approximation of the density functional theory, the structural, electronic, and phonon properties of SrS in the B1 (NaCl) and B2 (CsCl) structures have been studied. The calculated lattice constants, static bulk modulus, and first-order pressure derivative of the bulk modulus are reported for both the B1 and B2 structures and compared with previous experimental and theoretical calculations. Electronic band structures and densities of states have been derived for SrS. Subsequently, a linear-response approach to the density functional theory is used to derive the phonon frequencies and densities of states.

International Nuclear Information System (INIS)

The electronic structure of octahedral metal atom clusters Me_6 of 3d, 4d, and 5d transition metal atoms (V, Cr; Nb, Mo; Ta, W) has been calculated applying two different quantum-chemical approximation methods (Extended Hueckel (EH) method; SW-Xsub(alpha) method). Equilibrium structures, energy level schemes, Fermi energies and band widths as well as densities of states of clusters are discussed in detail.

Energy Technology Data Exchange (ETDEWEB)

A local Heine-Abarenkov model potential is proposed for zinc blende-type crystals. The potential parameters are determined by satisfying the zero pressure condition and the first zero of the empirical pseudopotential interpolated from band calculations. Two sets of parameters are presented for thirteen tetrahedral compounds such as AlP, AlAs, AlSb, GaP, GaAs, GaSb, InP, InAs, InSb, ZnS, ZnSe, ZnTe, and CdTe.

International Nuclear Information System (INIS)

We apply our previously developed first-principles nonlocal pseudopotentials (obtained for all atoms of rows 1--5 in the Periodic Table) to study self-consistently the electronic structure of Si and Ge and the transition metals Mo and W. For Si and Ge we find that the first-principles pseudopotentials yield valence-band states in good agreement with the empirically adjusted pseudopotential and photoemission data, whereas the low conduction-band states appear to be consistently lower in energy due apparently to incomplete cancellation of the self-interaction effects. The calculated x-ray scattering factors (obtained by core orthogonalization of the pseudo-wave-functions) are in excellent agreement with experiment. The self-consistent valence charge density shows a distinct elongation of the covalent bond along the internuclear axis, in good agreement with the experimentally synthesized density. The systematic deviations of ...

International Nuclear Information System (INIS)

The detailed energy-band structure of hexagonal-close-packed technetium, corresponding to the atomic configuration 4d"55s"2 of its seven outermost valence electrons, has been obtained throughout the Brillouin zone using the composite-wave variational version of the augmented-plane-wave (APW) method in conjunction with the X#alpha# (#alpha# = 0.702 99) exchange approximation for obtaining the potentials. From the band-structure data the electronic density of states (DOS) and the angular-momentum--decomposed DOS were calculated by the accurate Gilat-Raubenheimer method. These quantities were used to calculate the electron-phonon coupling constant and the transition temperature (T/sub c/) using the theories of Gaspari and Gyorffy and of McMillan. Also studied were the Fermi surface and the optical properties of Tc via the imaginary part of the interband dielectric constant for bound electrons, the latter being the first of ...

Energy Technology Data Exchange (ETDEWEB)

The expression C/sub FB/ = C/sub ox/ x ({element of}/sub si//L/sub D/)/(C/sub ox/ + ({Epsilon}/sub si//L/sub D/)) (where L/sub D/ is the Debye length), commonly used for the flat-band capacitance of the MOS structure, is invalid in the temperature range below 100 {Kappa}. Consequently, significant error may be encountered when the flat-band capacitance method is used to extract the flat-band voltage V/sub FB/, which is of considerable interest for both the modeling and characterization of MOS devices. To extend this method to low-temperature CMOS applications one has to use a more general model that can be obtained by applying Fermi-Dirac statistics and taking into account the impurity freezeout effect. The authors show that when the temperature dependence of V/sub FB/ is extracted using this approach, the experimental data for n/sup +/ polysilicon gate MOS capacitors are in a good agreement with a ...

International Nuclear Information System (INIS)

We report a detailed augmented-plane-wave energy-band study and wave-function analysis of stoichiometric PdH which shows that, even though the Fermi surface of PdH is qualitatively similar to that of silver, the simple ''proton model'' is not valid. Instead, the screening of the proton in PdH is found to be larger than in an isolated H atom due, in part, to the formation of a H-Pd bonding band below the bottom of the d-band complex. This result, which is in qualitative agreement with Switendick's earlier calculation, is confirmed by ultraviolet photoemission experiments. A partial density-of-states (DOS) analysis in the energy range spanned by the six valence and conduction bands reveals the quantitative details of the bonding mechanism between the Pd and H constituents. At the Fermi energy, the high Pd d to H s DOS ratio approx. 10.3 is found to be far higher than expected in silver, despite the fact ...

International Nuclear Information System (INIS)

Isotropic Compton profiles of TaC and TaN have been measured for the first time, at an intermediate resolution, using 662 keV #gamma#-radiation. Energy bands, density of states and Fermi surface topology of TaC and TaN have been computed using linear combination of atomic orbitals with density functional theory and full potential linearised augmented plane wave method. Both band structure calculations predict the metallic character of TaC and TaN. The electron momentum densities calculated using various approaches of density functional theory are compared with the present measurements. On the basis of Mulliken's population, it is also seen that TaC has more covalent bonding than TaN. The optical properties computed using full potential linearised augmented plane wave method are explained in terms of intraband transitions.

International Nuclear Information System (INIS)

First-principles self-consistent band-structure calculations of potassium titanyl arsenate, KTiOAsO_4 (KTA), have been made using the full potential linearized augmented plane wave (FP-LAPW) method. Total and partial densities of states of the constituent atoms of KTA have been derived. The results obtained show that the valence band of KTA is dominated by contributions of the O 2p-like states, while the Ti 3d-like states are the main contributors into the conduction band of the compound. Additionally, the FP-LAPW calculations have revealed that potassium atoms are highly ionized in KTA. In the present work, the X-ray emission spectroscopy (XES) and X-ray photoelectron spectroscopy (XPS) methods were also employed to investigate experimentally the electronic structure of potassium titanyl arsenate. For the mentioned compound, the XES K Ll, Ti L#alpha#, As K#beta#_2 and O K#alpha# ...

International Nuclear Information System (INIS)

The present communication deals with the synthesis, single crystal growth and characterization of a new nonlinear optical material L-proline strontium chloride monohydrate (L-PSCM). Single crystals have been grown using the slow solvent evaporation technique. Single crystal XRD analysis confirmed that the crystal belongs to the orthorhombic structure with lattice parameter a=6.6966(3) A, b=12.4530(5) A, c=15.2432(5) A and space group P2_12_12_1. Presence of various functional groups in L-PSCM and protonation of the ions were confirmed by Fourier transform infrared spectroscopy (FT-IR) analysis. The melting point of the single crystal was found to be 126 "oC using DSC. Ultraviolet-visible spectral analyses showed that the crystal has low UV cut-off at 226 nm combined with very good transparency of 90% in a wide range. The optical band gap was estimated to be 5.82 eV. Capacitance and dielectric-loss measurements were carried ...

British Library Electronic Table of Contents (United Kingdom)

A novel visible light sensitive photocatalyst, AgSbO3 was prepared by a conventional solid-state reaction method. This oxide belonging to a cubic-pyrochlore structure can absorb visible light with wavelength up to about 480nm. From the band structure calculation, we found that the top of the valence band consists of the hybridized Ag 4d and O 2p orbitals and the bottom of the conduction band mainly consists of the Ag 5s and the Sb 5s orbitals. Photocatalytic activities were evaluated using O2 evolution from an aqueous silver nitrate solution and decomposition of gaseous 2-propanol under visible light irradiation. We found that AgSbO3 shows a higher O2 evolution activity than WO3 and 2-propanol can be mineralized by the AgSbO3 photocatalysis under visible light irradiation.

International Science & Technology Center (ISTC)

Computer-Aided Prediction of Chemical Ecotoxicity on the basis of Quantitative Structure-Activity Relationships with the Use of Physico-Chemical Descriptors, Including H-bond Parameters

Science.gov (United States)

... The third series used a correlated parameter covariance matrix derived from a generic database of modeling uncertainty for space structures [5-1 ...

International Nuclear Information System (INIS)

The objective of this study is to comprehend the basic structural characteristics of box shaped mixed structures proposed for a future nuclear reactor building structure. Specimens of reinforced concrete precast panel walls of the mixed structures were prepared using ultrahigh strength materials. Two bending shear tests were conducted with a parameter of the quantity of reinforcement bars. The results include: (1) Relationship of shear stress and the angle of the structure, and (2) Failure mode. (author)

International Nuclear Information System (INIS)

The electronic structure of UPd_3 has been determined by means of XPS and BIS experiments. The core level line shapes and the valence band spectra of occupied and empty states clearly reveal the localized character of the 5f electrons in this actinide compound. From these spectra their Coulomb correlation energy is found to be about 2 eV. (author).

International Nuclear Information System (INIS)

Effect of globular structure parameters - size of primary #alpha#-phase particles (bsub(I)), thickness and amount of plates of secondary #alpha#-phase (bsub(II), #gamma#sub(II#alpha# )) - on a complex of mechanical properties (#sigma#sub(#beta#), S, phi, asub(H), asub(T), Ksub(Q), #sigma#sub(-1), #sigma#_1_0_0"4"5"0, #sigma#sub(0.2/100)) of VT3-1 (#alpha#+#beta#)-titanium alloy is studied. The dependences obtained allow one to determine globular structure parameters, providing necessary mechanical properties. In combination with data on the effect of thermal treatment conditions on structure parameters, results obtained in the paper may be used for structure control to increase a level of required characteristics.

International Nuclear Information System (INIS)

The self-consistent relativistic linearized-augmented-plane-wave method is applied to local-density calculation of electronic structure of TmS. It is found that thulium monosulphide is a compound with a trivalent state of thulium. The influence of spin-orbital interaction is shown for different symmetry states of electrons. Calculated densities of states are used for the estimation of the electron-phonon coupling constant. And in conclusion it is shown that TmS is a high temperature Kondo-like system. (author).

Energy Technology Data Exchange (ETDEWEB)

Ultraviolet photoelectron spectra were measured for vanadyl phthalocyanine (VOPc) ultrathin films prepared on graphite to study effects of the molecular orientation and the electric dipole layer on the organic electronic states. VOPc has a permanent electric dipole perpendicular to the molecular plane, hence a well-defined electric dipole layer could be intentionally prepared by using the oriented monolayer. The observed binding-energy difference of the highest occupied molecular orbital (HOMO) bands between the oriented monolayer and the double layer was found to agree with the vacuum level shift, leading to a conclusion that the molecular energy level with respect to the substrate Fermi level is changed when the molecule is in the electric dipole layer.

British Library Electronic Table of Contents (United Kingdom)

We investigate two routes to obtain negative group velocity bands in two-dimensional phononic crystal structures. The negative dispersion originates from the resonances of sub-wavelength building blocks and as such, the system should be regarded as acoustic metamaterials. The first kind of acoustic metamaterial exhibits effectively negative bulk modulus and negative mass density simultaneously. Monopolar and dipolar Mie resonances are combined to achieve an effective medium with negative refractive index. In particular, we present a double negative metamaterial for airborne sonic waves. We then show that we can obtain negative group velocity from quadrupole resonances, and the result is explained using the quasi-static approximation. The negative dispersion in quadrupole bands cannot be de...

British Library Electronic Table of Contents (United Kingdom)

We investigate quantum mechanical electron transport along the long axis of the DNA molecule using an effective tight-binding model. The overall contour plot of transmission, the current-voltage characteristics, and the differential conductance are examined for the variation of backbone onsite energy, the energy-dependent hopping strength, and the contact coupling between the leads and the DNA molecule. It is shown that as backbone asymmetry increases, the merging and collapse of the two mini-bands take place and an extra resonance peak in the transmission appears. In addition, we present the modulation of voltage threshold in the current-voltage curves and a double-peak structure in the differential conductance due to the disappearance of the merged mini-band. Finally, in the Coulomb bloc...

British Library Electronic Table of Contents (United Kingdom)

Teleost gut associated lymphoid tissue (GALT) consists of leucocyte populations located both intraepithelially and in the lamina propria with no structural organization. The present study aims to assess different protocols for the isolation of GALT cells from an important fish species in the Mediterranean aquaculture, the gilthead seabream. Mechanical, chemical and enzymatic treatments were assayed. Nylon wool columns and continuous density gradients were used for further separation of cell subpopulations. Light microscopy and flow cytometry showed that the highest density band (HD) consisted of a homogeneous lymphocytic population, whereas the intermediate density band (ID) corresponded to epithelial and secretory cells and some lymphocytes. Respiratory burst activity of total cell suspen...

International Nuclear Information System (INIS)

Electron paramagnetic resonance (EPR), optical, infrared and Raman spectral studies have been carried out on vanadyl ions doped in polyvinylalcohol (PVA) films. The spin-Hamiltonian parameters (g and A) and the molecular orbital coefficients (#beta#_2"*"2 and k) have been evaluated. The values of spin-Hamiltonian parameters confirm that the vanadyl ions are present in PVA films as VO"2"+ molecular ions in an octahedral site with a tetragonal compression (C_4_v). The temperature variation EPR studies reveal that the variation of number of spins with temperature is in accordance with Boltzmann law. It is interesting to observe that the variation of susceptibility with temperature obeys Curie-Weiss law. The FT-IR and FT-Raman spectrum exhibits few bands, which are attributed to O-H, C-H, C-C and C-O groups of stretching and bending vibrations. The optical absorption spectrum exhibits two bands, which are ...

DEFF Research Database (Denmark)

We propose a new physical implementation of spin qubits for quantum information processing, namely defect states in antidot lattices defined in the two-dimensional electron gas (2DEG) at a semiconductor heterostructure. Calculations of the band structure of a periodic antidot lattice are presented. A point defect is created by removing a single antidot, and calculations show that localized states form within the defect, with an energy structure which is robust against thermal dephasing. The exchange coupling between two electrons residing in two tunnel-coupled defect states is calculated numerically. We find results reminiscent of double quantum dot structures, indicating that the suggested structure is a feasible physical implementation of spin qubits.

International Nuclear Information System (INIS)

By using a model dielectric matrix in electron self-energy evaluations the computational effort of a quasiparticle band-structure calculation for a semiconductor is greatly reduced. Applications to various systems with or without inversion symmetry, having narrow or wide band gaps, and semiconductor alloys demonstrate the reliability and accuracy of the method. Calculations have been performed for thirteen semiconducting or insulating materials: Si, LiCl, AlP, AlAs, AlSb, GaP, GaAs, GaSb, InP, InAs, InSb, and the Al_0_._5Ga_0_._5As and In_0_._5_3Ga_0_._4_7As alloys. Excellent agreement with experimental results is obtained for the quasiparticle energies for these materials. The only three exceptions, E(#GAMMA#_1_c) of AlP, E(L_1_c) of AlAs, and E(L_1_c) of AlSb are discussed and attributed to various experimental uncertainties. Several other quasiparticle-excitation-related properties are also examined in this work. The many-body corrections to ...

International Nuclear Information System (INIS)

The electron structure of the A-15 compounds is studied by accounting for the Hubbard energy as the highest energy parameter. The conditions for the Cooper instability origination are obtained. The superconducting transition temperature dependence on the degree of filling the d- and p-shells of the transition and nontransition elements is determined. The relationship between the transition temperature and the energy jumpover along the chains, which allows comparison with the experiment, is established. Qualitative explanation of the Mattias empiric rules is presented

International Nuclear Information System (INIS)

We have already developed three conventional and one periodic permanent (PPM) type 50-MW class klystrons, a smart modulator, and the first HOM-free accelerator structure (Choke-mode type, full-scale high power model). A very stable ceramic high voltage monitor was successfully tested up to 367-kV with a 4.5-#mu#sec pulse. A new C-band SiC type high power rf-load, advancing the power handling capability up to 50-MW is now being designed. It should have excellent mass production characteristics as it uses circularly symmetric TM_0_1_1 chained cavities. The first high power prototype of an rf compressor cavity made of a low thermal expansion material (super Invar) was designed to provide stable operation even with a very high Q of 200-k, it was successfully tested the output rf power up to 135-MW, 0.5-#mu#sec pulse width and 50-pps repetition rate. The C-band linac rf-system will be used for the SASE-FEL (SCSS) production ...

International Nuclear Information System (INIS)

The CaWO_4:Ln"3"+ SiO_2 (Ln=Tb, Dy and Ho) nanoparticles were synthesized via a combustion process at 800 "oC, using citric acid as chelating agent and fuel, ammonium nitrate as fuel, boric acid as flux material and silica as supports. The persistent phosphor nanoparticles were characterized by X-ray diffraction (XRD), reflectance UV-vis and fluorescence spectroscopy (PL) and transmission electron microscopy (TEM) techniques. XRD patterns indicated that crystalline calcium tungstate with scheelite structure was produced. The reflectance UV-vis spectra showed the broad absorption band of WO_4"2"- groups and the PL spectra showed the WO_4"2"- wide excitation band, broad emission band of WO_4"2"- and characteristic emissions of Ln"3"+ ions. The average particle sizes were determined by TEM, which are about 50 nm.

International Nuclear Information System (INIS)

Molar heat capacities have been measured for VHsub(n) and NbHsub(n) with n up to 1.93 at temperatures between 1.5 and 16 K. The height of the peak in plots of the electronic specific heat, indicating superconductivity, diminishes with increasing hydrogen content in the #alpha# + #beta# two-phase region, and can be taken as a measure of the fractional amount of #alpha#-phase present (lever-rule). In NbHsub(n) accordingly, the two-phase region presumably extends up to n = approximately 0.9 at helium temperatures. No hydride phase, including VH_2 and NbH_2, showed superconductivity above 1.5 K. The measured #gamma#-coefficients of the V/H-alloys agree with APW band-structure calculations for V metal in the range 5 =< nsub(e) =< 7 of band electron concentration. They coincide with the #gamma#-coefficients of V/Cr-alloys reported in the literature. Hence VHsub(n) represents another example of the 'shifting bands' concept ...

International Nuclear Information System (INIS)

Parameters of permanent magnets result from the combination of intrinsic properties such as saturation magnetization, magnetic exchange, and magnetocrystalline energy, as well as microstructural parameters such as phase structure, grain size, and orientation. Reduction of grain size into nanocrystalline regime (#approx# 50 nm) leads to the enhanced remanence which derives from ferromagnetic exchange coupling between highly refined grains. In this study the fundamental phenomena, quantities, and structure parameters, which define nanophase permanent magnets are presented and discussed. The theoretical considerations are confronted with experimental data for nanocrystalline Sm-Fe-N type permanent magnets. (author)

Energy Technology Data Exchange (ETDEWEB)

Spectroscopy based on the Andreev reflection (AR) process at the interface between the normal metal tip and the superconductor has become one of the very successful methods for studies in novel exotic superconductors. The method is capable to address the size, symmetry as well as multiplicity of the superconducting order parameter. The method provided one of the first evidences of the two-gap superconductivity in MgB{sub 2} with a detailed temperature dependence of the both gaps. A theory treating the Andreev reflection spectroscopy in the mixed state is missing. We analyse the AR spectra of MgB{sub 2} in the mixed state via modelling the magnetic pair-breaking by the increasing spectral broadening parameter {gamma}. As a result a non-trivial pair breaking effect in the {pi}-band is found.

International Nuclear Information System (INIS)

In this study, the degrees of destruction of hemoglobin irradiated in atmospheres of air and argon were compared. Hemoglobin preparations were irradiated in the forms: oxyhemoglobin (HbO_2) deoxyhemoglobin (Hb"2"+) and methemoglobin (MetHb) applying doses of 0.5 to 5 Mrad. The degree of hemoglobin destruction was estimate on the basis of changes in the values of the absorption coefficient at the Soret band, the absorption ratio A_5_0_5/A_5_6_3 determined after conversion of irradiated preparations into MetHb, absorption coefficinets for pyridine hemochromogen obtained from irradiated preparations, and changes in parameters characterizing the hemoglobin oxygenation reaction (log p/sub 1/2/O_2 and the Hill n coefficient). The calculated oxygen enhancement ratios S were generally higher than 1 for the parameters estimated. This indicates that the presence of oxygen during irradiation enhances hemoglobin destruction.

Energy Technology Data Exchange (ETDEWEB)

Design methods and parameters are described which are addressed when considering consequences of a postulated pipe rupture event in a nuclear plant design. Parameters discussed are break opening time and size, resultant blowdown characteristics of the effluent from the broken pipe, jet reaction and impingement loading, pipe motion, and pipe impact loading on steel and concrete structures. The impact the various parameters have on overall plant designs and conservatisms inherent in each consideration are evaluated in a qualitative nature. Finally, recommendations are provided for each parameter discussed for further evaluation and study.

International Nuclear Information System (INIS)

We have performed self-consistent (SC) band structure calculations for the A15 compounds V_3X and Nb_3X, X = Al, Ga, Si, Ge, and Sn, using the augmented-plane-wave (APW) method. Relativistic effects (except the spin-orbit interaction) have been included in each SC cycle, along with corrections to the usual muffin-tin approximation. The latter apply the APW wave functions outside of the muffin-tin spheres to compute the interstitial charge densities and potentials. The resulting interstitial potential has full cubic symmetry (no spherical averaging), although a spherically averaged muffin-tin form is retained inside the spheres. The final SC potentials were used to generate energies and wave functions on a cubic mesh of 35 k points in 1/48th of the Brillouin zone. These results were interpolated onto a finer mesh of 969 k points using a symmetrized Fourier method; the densities of states (DOS), N (E), were determined using tetrahedral ...

Energy Technology Data Exchange (ETDEWEB)

The structure of hydroxylated oxide films (passive films) formed on Cr(110) in 0.5 M H{sub 2}SO{sub 4} at +0.35, +0.55, and +0.75 V/SHE has been investigated by in situ scanning tunneling microscopy (STM). Cathodic reduction pretreatments at {minus}0.54, {minus}0.64, and {minus}0.74 V/SHE destroy the well-defined topography of the single-crystal electrode and they have been excluded from the passivation procedure. Two different passive film structures have been observed, depending on the potential and time of passivation. At low potential (+0.35 V/SHE), the passive film, consisting mostly of chromium hydroxide, has a noncrystalline and granular structure whose roughness suggests local variations of thickness of ca. {+-} 0.5 nm. A similar structure is observed at higher potential (+0.55 V/SHE), but only for a short polarization time. For longer polarization at 0.55 V/SHE, and at higher potentials (+0.75 ...

British Library Electronic Table of Contents (United Kingdom)

The light-emitting properties of cubic silicon carbide films grown by vacuum vapor phase epitaxy on Si(100) and Si(111) substrates under conditions of decreased growth temperatures (T gr ? 900?700?C) have been discussed. Structural investigations have revealed a nanocrystalline structure and, simultaneously, a homogeneity of the phase composition of the grown 3C-SiC films. Photoluminescence spectra of these structures under excitation of the electronic subsystem by a helium-cadmium laser (?excit = 325 nm) are characterized by a rather intense luminescence band with the maximum shifted toward the ultraviolet (?3 eV) region of the spectral range. It has been found that the integral curve of photoluminescence at low temperatures of measurements is split into a set of Lorentzian components. Th...

International Nuclear Information System (INIS)

Cluster calculations of the electronic structure and charge distribution in V_3Si have been performed using two different molecular orbital methods: a semiempirical LCAO and the MS X#alpha# model. The results are compared with X-ray emission spectra and band structure calculations. An analysis of the calculated electronic distribution reveals a charge transfer from Si-atoms to V-atoms, the additional charge on a V-atom being 0.6e (LCAO) and 0.4e (MS X#alpha# method). The results are in good agreement with experiment, which indicates that the cluster approach is adequate for the description of charge distributions and spectra characteristics of the A-15 compounds. (author).

Energy Technology Data Exchange (ETDEWEB)

ZnO thin films were electrodeposited in aqueous solution on gilded p-type Si wafer substrates. Thermal treatments were carried out on different films in Ar atmosphere at different temperatures, between 200 and 600 {sup 0}C. Surface morphology studies using scanning electron microscopy and atomic force microscopy show a smooth surface for an annealing temperature of 400 {sup 0}C with a roughness mean square value of about 15 nm and a precipitation of ZnO microcrystals on the deposit surface at 600 {sup 0}C. X-ray diffraction experiments reveal a decrease in the c-parameter value from 5.223 to 5.206 A after treatment at 600 {sup 0}C, due to the removal of hydrogen from the film. Raman spectroscopy analyses show an improvement in the crystal quality of the film and a decrease in the compressive stress inside the deposit. Photoluminescence observations reveal an important change in the UV emission band after annealing at 200 {sup 0}C. A visible ...

Energy Technology Data Exchange (ETDEWEB)

The Lagrange functions are a family of analytical, complete, and orthonormal basis sets that are suitable for efficient, accurate, real-space, order-N electronic-structure calculations. Convergence is controlled by a single monotonic parameter, the dimension of the basis set, and computational complexity is lower than that of conventional approaches. In this paper we review their construction and applications in linearscaling electronic-structure calculations.

British Library Electronic Table of Contents (United Kingdom)

The nanostructure Ni-doped CdO films have been prepared by sol gel spin coating method. Atomic force microscopy results indicate that the CdO films are formed from the nanoparticles and the grain size is changed with nickel content. X-ray diffraction patterns of the films indicate that the undoped and Ni-doped CdO films have polycrystalline structure with a cubic sodium chloride structure, showing two main characteristic peaks assigned to the (111) and (200) planes. The optical band gap values of undoped and Ni-doped CdO films were determined by optical absorption method. The Eg values of the CdO films were found to be in the range of 2.26?2.60?eV. The Eg values of the CdO films increase with the content of Ni dopant (up to 6% Ni). It is evaluated that the optical band gap and grain size o...

Energy Technology Data Exchange (ETDEWEB)

The effect of molybdenum on the electronic structure of the passive films formed on ferritic (Fe-Cr and Fe-Cr-Mo) stainless steels is examined by capacitance and photoelectrochemical measurements. The capacitance study is supported by a mathematical analysis of the Schottky barrier developed at the semiconductor-electrolyte interface in the case of a semiconductor with multiple bulk electronic states in the bandgap. The numerical simulations, based on the more general Mott-Schottky relation proposed, are in good agreement with the experimental results. It can be concluded that the capacitance behavior of the passive films is related to the contributions of a shallow donor level very close to the conduction band and a deep donor level at about 0.4 eV below the conduction band. The addition of molybdenum decreases the donor density of the deep level. Photoeffects observed for subbandgap photon energies reveal that this deep ...

Science.gov (United States)

With the help of self-assembly, thermal sintering, selective etching techniques and sol-gel process, the non-close packed (ncp) face-centered cubic (fcc) photonic crystals of titanium dioxide (TiO2) hollow spheres connected by TiO2 cylindrical tubes have been fabricated using silica template. The photonic bandgap calculations indicate that the ncp structure of TiO2 hollow spheres was easier to open the pseudogaps than close packed system at the lowest energy. PMID:17097102

International Nuclear Information System (INIS)

Secondary-electron emission (SEE) spectra have been obtained with the Scanning Probe Energy Loss Spectrometer at a tip-sample distance of only 50 nm. Such short working distances are required for the best theoretical spatial resolution (<10 nm). The SEE spectra of graphite, obtained as a function of tip bias voltage, are shown to correspond to unoccupied states in the electronic band structure. The SEE spectra of thin gold films demonstrate the capability of identifying (carbonaceous) surface contamination with this technique.

International Nuclear Information System (INIS)

A methods is presented for an accurate numerical determination of eigenvalues of real symmetric para-p diagonal matrices. The method takes advantage of the band structure to break up the matrix into p x p blocks and performing algebraic operations including inversions on these blocks only, no matter what the size of the matrix is. The eigenvalues are determined independently one at a time. Thus any error in the determination of one eigenvalue does not affect the other eigenvalues. The method is ideally suited for the Schroedinger eigenvalue problem of the anharmonic potentials. (author).

International Nuclear Information System (INIS)

The experimental results of the components substitution effect on crystal structure, electronic transport properties, and Eu effective valence in solid solutions based on EuCu_2Si_2 and EuPd_2Si_2 ternary compounds are presented. It is shown, that when the Eu effective valence reaches the critical value #nu#"c"r_e_f_f=2.1, corresponding to degeneration of the 4f"7 and 4f"6 configurations, the condition of the concentrated Kondo system and an essential perturbation of the band electron spectrum near the Fermi level occur. (orig.).

International Nuclear Information System (INIS)

We present accurate tight-binding parametrizations of the first-principles augmented-plane-wave or linear-augmented-plane-wave band structures of LaCuO_3, La_2CuO_4, Ba_2CuO_4, and the high-temperature superconductor YBa_2Cu_3O_7. We discuss the methodology and efficient application of these fits, including as an example our tight-binding coherent-potential-approximation (CPA) calculations of the effects of disorder on the electronic structure of La/sub 2-//sub x/Ba/sub x/CuO/sub 4-//sub y/. Our CPA calculations support the hypothesis of a rigid-band lowering of the Fermi level for La/sub 2-//sub x/Ba/sub x/CuO_4, enhancing the density of states there. However, for La_2BaCuO/sub 4-//sub y/ they yield the interesting result that oxygen vacancies also lower E/sub F/ and raise N(E/sub F/). This is a significant result for the theory of superconductivity in these materials. In addition to CPA calculations, ...

Science.gov (United States)

The integrity and safety of beam-like structures are dependent in part on their boundary conditions which can vary with time due to damage or aging. Structural health monitoring of such structures should therefore include attention to boundary conditions. Where the boundary conditions can be represented by a lumped spring then the identification of associated stiffness parameter values may be a means to quantifying the integrity of the support. This paper investigates such a method for identifying the equivalent translational and rotational stiffness of a constrained tapered beam-like structure. An analytical model of a beam of tapered width and thickness is adopted as a simplified representation of a tower-like structure. The model is used to explore in what scenarios natural frequencies and/or nodal points might be sufficiently sensitive to changes in support ...

UK PubMed Central (United Kingdom)

New approaches to the risk assessment process are needed that might be more definitive and satisfying to the scientific community, interest groups, and the public at large. This commentary examines...Full Text Available

UK PubMed Central (United Kingdom)

The structural properties of brain extracellular space (ECS) are summarised by the tortuosity (λ) and the volume fraction (α). To determine if these two parameters were independent,...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

In recent years sufficient new spectra of actinides in their numerous valence states have been measured to encourage a broader scale analysis effort than was attempted in the past. Theoretical modelling in terms of effective operators has also undergone development. Well established electronic structure parameters for the trivalent actinides are being used as a basis for estimating parameters in other valence states and relationships to atomic spectra are being extended. Recent contributions to our understanding of the spectra of 4+ actinides have been particularly revealing and supportive of a developing general effort to progress beyond a preoccupation with modelling structure to consideration of the much broader area of structure-bonding relationships. We summarize here both the developments in modelling electronic structure and the interpretation of apparent ...

Energy Technology Data Exchange (ETDEWEB)

Moss-Schottky plots and photoelectrochemical measurements were made on films formed at different potentials on AISI 304 stainless steel in a borate/boric acid solution, pH 9.2. The results allowed the determination of the semiconductive properties and band structure of the films, which account for the existence of two kinds of films depending on the formation potential. For potentials below 0 V (SCE), the results point out for a film with an inverse spinel structure constituted by Cr-substituted magnetite with two donor levels. Above 0 V only one donor level is detected, which should be Fe{sup 2 +} on tetrahedral sites.

Energy Technology Data Exchange (ETDEWEB)

The growth and properties of Si{sub 1{minus}y}C{sub y} and Si{sub 1{minus}x{minus}y}Ge{sub x}C{sub y} alloys pseudomorphically strained on Si(001) will be reviewed. Although the bulk solubility of carbon in silicon is small, epitaxial layers with more than 1 at.% C can be fabricated. The relation between substitutional and interstitial carbon incorporation will be presented. Substitutionally incorporated C atoms allow strain manipulation, including the growth of strain-free or inversely strained Si{sub 1{minus}x{minus}y}Ge{sub x}C{sub y} layers. The mechanical properties, microscopic structure, thermal stability, as well as the influence of C atoms on band structure will be discussed.

British Library Electronic Table of Contents (United Kingdom)

A concentric reducer tube, which was a part of the top exit roughing hydraulic descaler in a hot strip mill failed prematurely under working pressure. A detailed metallurgical investigation comprising physical examination, optical microscopy, scanning electron microscopy, and electron probe microanalysis was carried out to find out the genesis of the failure. Physical examination revealed cracks located symmetrically around the circumference of the tube that ran along its full length, up to the weld beads at both ends. Optical microscopy of etched samples revealed a banded ferrite-pearlite structure and the existence of forging folds near the change-in-section(160? fillets). Cracks were found to initiate from these forging folds. No structural abnormalities were found in the weld beads and...

Energy Technology Data Exchange (ETDEWEB)

Passive films formed on Alloy 690 in different pH solutions at high temperatures were studied by potentiodynamic polarization, Auger electron spectroscopy, thermodynamic diagrams and the Mott-Schottky relation. The chemical compositions and electronic structures of the passive films were found to be strongly pH-dependent. In alkaline solutions, a secondary passivation was clearly observed on potentiodynamic polarization curves. The passive films were a mixture of Cr{sub 2}O{sub 3} and FeCr{sub 2}O{sub 4} below the flat band potential of nickel oxide and were NiFe{sub 2}O{sub 4} above this potential. Electronic structure models, describing the electrochemical properties of the passive films, are proposed and discussed.

Energy Technology Data Exchange (ETDEWEB)

Spiral orbit tribometry friction tests performed on Ni-rich Ni55Ti45 titanium ball bearings indicate that this alloy is a promising candidate for future aerospace bearing applications. Microstructural characterization of the bearing specimens was performed using transmission electron microscopy and energy dispersive spectroscopy, with NiTi, Ni4Ti3, Ni3Ti, and Ni2Ti4Ox phases identified within the microstructure of the alloy. Density functional theory was applied to predict the electronic structure of the NixTiy phases, including the band structure and site projected density of states. Ultraviolet photoemission spectroscopy was used to verify the density of states results from the density functional theory calculations, with good agreement observed between experiment and theory.

International Nuclear Information System (INIS)

Lithium orthosilicate (Li_4SiO_4) powder was synthesized by the solid-state reaction of lithium oxide with amorphous silica, and the effects of fabrication parameters on the structural characteristics of the product were investigated. Processing considerations such as milling media, drying technique, calcination time and temperature, pressing behavior, sintering time and temperatures, and impurity concentration were addressed. The initial powder particle size was observed to be important in achieving high sintered density, with densities as high as 98% TD achieved with a particle size of approximately 1 #mu#m. 9 refs., 6 figs.

International Nuclear Information System (INIS)

In this article carbon co-implantation and step-by-step thermal treatments of shallow p"+-n-junctions formation were used with the purpose of extended defect suppression and reduction of boron transient enhanced diffusion. A substantial improvement of the structural and electrical parameters of shallow p"+-n-junctions has been achieved by using the additional carbon implantation and step-by-step thermal treatments. (authors)

International Nuclear Information System (INIS)

K#beta#-to-K#alpha# X-ray intensity ratios of Ti, Cr, Fe and Co in pure metals and in Cr_0_._2_6Fe_0_._7_4, Cr_0_._8_0Co_0_._2_0 and Ti_0_._8_0Cr_0_._2_0 alloys have been measured following excitation by 59.54 keV #gamma#-rays from a 7400 MBq (200 mCi) "2"4"1Am point-source. The valence electronic structure of Ti, Cr, Fe and Co in the samples have been evaluated by the comparison of the measured K#beta#-to-K#alpha# intensity ratios with the results of multiconfiguration Dirac-Fock calculations performed for various electronic configurations of these metals. The 3d-electron populations obtained for pure metallic Ti, Cr, Fe and Co agree well with the results of band structure calculations of Papaconstantopoulos (Handbook of band structure of elemental solids, Plenum Press, New York, 1986). Our analysis indicates significant increase of 3d-electron population of Ti, Cr and Fe in the ...

International Nuclear Information System (INIS)

The thermoluminescence (TL) and emission of coloured RbCl and RbCl:Sn crystals are studied in the temperature range 300 to 560 K. The glow peaks responsible for F centres and tin centres in different valence states are identified using optical bleaching studies. The glow peaks are analysed using total curve fitting method and the kinetic parameters are determined. In moderately #gamma#-irradiated tin-doped RbCl crystals, the TL emission bands observed at 4.0, 3.6, and 2.2 eV are attributed to Sn"0, Sn"+, and Sn"- centers, respectively. A comprehensive energy level diagram depicting the various TL processes in these undoped and tin-doped RbCl crystals is proposed. (author).

International Nuclear Information System (INIS)

Silica glasses containing Pr"3"+ with and without CdS nanoparticles were prepared by sol-gel technique. The influence of CdS nanoparticles on Pr"3"+ doped glass was studied by absorption, photoluminescence and up-conversion. From the measured intensities of various absorption bands of these glasses, the Judd-Ofelt parameters ?_2, ?_4 and ?_6 have been evaluated. The radiative transition probability (A), radiative lifetime (?_R), branching ratio (?_R) and integrated emission cross-section (?_P) were calculated from excited states of "3P_1 and "3P_0 levels. The up-conversion emissions were found in the green, orange and red regions under 800 nm excitation with peaks 559, 612 and 688 nm respectively. On excitation with 370 nm also leads to similar green, orange and red regions.

Energy Technology Data Exchange (ETDEWEB)

The construction and the development of a UV free electron laser have been started under the cooperation of Nihon U, KEK, PNC, ETL and Tohaku U. The project requires a 100MeV S-band electron linear accelerator to expand the oscillation of FEL using fundamental mode to the UV region. The injection system consists of a thermionic RF-gun with a LaB cathode and an {alpha} magnet for magnetic bunching. We are studying to reduce the back-bombardment electrons to realize the macropulse length of 20{mu}sec. Electron beams, up to the energy of 100MeV, are injected into the optical oscillators. Changing the accelerating energy and/or undulator parameters, this system will cover the range from infrared to ultraviolet for the applications in various fields.

International Nuclear Information System (INIS)

The [402]5/2 bands in "1"7"7Ta which are ''identical'' to the neighboring even-even "1"7"6Hf groundstate band have been extended to higher angular momentum. These bands in the two nuclei are seen to diverge from each other in the region of the first i_1_3_/_2 neutron alignment. The lower observed crossing frequency for the [402]5/2 bands indicates a lower deformation for these bands compared to "1"7"6Hf. Extensions to the h_9_/_2 [541]1/2 yrast band are also reported. (orig.).

International Nuclear Information System (INIS)

For the intermetallic system CaCdsub(1-x)Tlsub(x), 0 <= x <= 1, the Knight shift Ksub(s) of the Cd-NMR and the Tl-NMR were calculated as a function of x, Ksub(s) = Ksub(s)(x). The theoretical investigations were performed on the basis of relativistic augmented-plane-wave (RAPW) band-structure calculations for the boundary phases CaCd and CaTl respectively, and by using the rigid band model for the ternary phases. The density of states and the matrix elements of the relativistic hyperfine operator for electron states at the Fermi surface were calculated in detail. The obtained values were compared with nonrelativistic calculations. The effect of using different exchange potentials was studied for Ksub(s)(Tl). For the Cd-NMR the relativistic effects enhance the nonrelativistic results by a factor of about 1.4. The theoretical value for the Knight shift is smaller than the experimental one by a factor of 1.13. The band ...

Energy Technology Data Exchange (ETDEWEB)

Experimental data on A-15 binary phases (the lattice parameter dependence on composition, phase diagrams, etc.) have been considered and the so-called ''compounds with A-15 structure'' are shown to be solid solutions of element substitution in the structure of A-15 type. Values of lattice parameter and atomic volume of A-15 modifications for 21 elements have been obtained (for Zr, W, Nb, Mo, V in particular). There has been shown the possibility of calculation of atomic volumes and lattice parameters of A-15 binary phases at the lack of direct experimental data. The essential role of atomic volume relations of different phases has been observed for the estimation of stability conditions of A-15 phase.

International Nuclear Information System (INIS)

This thesis is devoted to the study and development of Heterojunction Bipolar Transistors (HBTs) designed for high voltage operation. The work concentrates on the use of wide bandgap III-V semiconductor materials as the collector material and their associated properties influencing breakdown, such as impact ionisation coefficients. The work deals with issues related to incorporating a wide bandgap collector into double heterojunction structures such as conduction band discontinuities at the base-collector junction and results are presented which detail, a number of methods designed to eliminate the effects of such discontinuities. In particular the use of AlGaAs as the base material has been successful in eliminating the conduction band spike at this interface. A method of electrically injecting electrons into the collector has been employed to investigate impact ionisation in GaAs, GaInP and AlInP which has used the ...

Energy Technology Data Exchange (ETDEWEB)

The Thai natural rubber economy is described in the context of the world rubber market. An econometric model is estimated for 15 structural equations; it includes the Thai, US, and rest-of-the-world rubber economies. Several simulation experiments are analyzed for the period from 1984 to 1995. Impact and dynamic multipliers are reported for major endogenous variables in response to changes in US GDP, world crude oil price, Thai replanting cess tax and Thai natural rubber production. A 1%, one-time increase in the US GDP has a positive effect on the Singapore natural rubber price. A world crude oil price decline shock has a negative effect in both the short-run and the long-run. The INRO buffer stock stabilization policy as well as alternative domestic Thai policies of market intervention are analyzed. The simulation results show that buffer stock management which allows a price band of +/-20% around the price target has the most stabilized ...

Energy Technology Data Exchange (ETDEWEB)

Using the transfer matrix method we calculate the omni-directional band gap of a 1-D photonic crystal consisting of alternating layers of two dielectric materials A and B with refractive index n{sub A} and n{sub B}, respectively. The refractive index of layer A is constant and the refractive index of layer B varies according to the envelope of a Gaussian function. We find that under certain circumstances it is possible to obtain 100% reflectivity for both polarizations and any value of the incident angle of the electromagnetic waves. Although the structure considered does not posses a higher omni-directional band gap than the periodic sequence of low and high constant refractive indexes, it can be used to produce a new type of omni-directional mirrors without abrupt interfaces. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

International Nuclear Information System (INIS)

Local-density-functional calculations of the energy bands, equilibrium lattice constant, bulk modulus, and cohesive energy have been performed using a newly developed self-consistent full-potential linearized augmented-plane-wave (LAPW) program. Scalar-relativistic effects are included for the band states, and the core-level states are treated fully relativistically in a central-field approximation. Excellent agreement is obtained with the experimental lattice constant and bulk modulus. Generally good agreement is obtained with the scalar-relativistic pseudopotential results of Bylander and Kleinman. In this context, the impact of various approximations used in including the core states is assessed, and these findings are related to the frozen-core and pseudopotential approximations, especially with regard to the treatment of the somewhat overlapping 5p semicore states and their effect on ground-state properties. Comparison with the recent LAPW ...

Energy Technology Data Exchange (ETDEWEB)

We used light confinement in optical microcavities to achieve a strong enhancement and a precise wavelength tunability of the electrical photoconductance of nanostructured porous silicon (PS). The devices consist of a periodic array of alternating PS layers, electrochemically etched to have high and low porosities - and therefore distinct dielectric functions. A central layer having a doubled thickness breaks up the symmetry of the one-dimensional photonic structure, producing a resonance in the photonic band gap that is clearly observed in the reflectance spectrum. The devices were transferred to a glass coated with a transparent SnO{sub 2} electrode, while an Al contact was evaporated on its back side. The electrical conductance was measured as a function of the photon energy. A strong enhancement of the conductance is obtained in a narrow (17nm FWHM) band peaking at the resonance. We present experimental results of the ...

International Nuclear Information System (INIS)

We derive stellar masses, ages, and star formation histories (SFHs) of massive early-type galaxies in the z = 1.237 RDCS1252.9-2927 cluster and compare them with those measured in a similarly mass-selected sample of field contemporaries drawn from the Great Observatories Origin Deep Survey South Field. Robust estimates of these parameters are obtained by comparing a large grid of composite stellar population models with 8-9 band photometry in the rest-frame near-ultraviolet, optical, and IR, thus sampling the entire relevant domain of emission of the different stellar populations. Additionally, we present new, deep U-band photometry of both fields, giving access to the critical far-ultraviolet rest frame, in order to empirically constrain the dependence of the most recent star formation processes on the environment. We also analyze the morphological properties of both samples to examine the dependence of their scaling ...

International Nuclear Information System (INIS)

In this study, WO3 thin films were grown on glass substrates using an aqueous solution containing tungstate (NH4)2WO4 as precursor. The substrate temperature incremented from 250 to 500 deg. C, by steps of 50 deg. C. The structural properties were investigated using XRD, atomic force microscopy and scanning electronic microscopy techniques. Microprobe analyses showed that a balanced stoichiometric composition was obtained for thin films prepared at Ts = 350 and 400 deg. C. The X-ray diffraction analyses showed different structure crystallography in function of the substrate temperature. Moreover, films deposited at 400 deg. C were annealed in air for 2 h at 450 and 500 deg. C, respectively and the structural changes due to heat treatment were studied. Finally, the optical properties of these films were carried out using optical measurements of transmittance T(?) and reflectance R(?) spectra in 300-1800 nm domain. The ...

Energy Technology Data Exchange (ETDEWEB)

High-spin states in the mirror pair nuclei {sup 49}Cr and {sup 49}Mn and their cross-conjugate partners, the mirror pair {sup 47}V and {sup 47}Cr have been investigated using experimental {gamma}-ray spectroscopic techniques. The combination of high-efficiency EUROBALL cluster Germanium detectors and clean exit-channel gating afforded by a 31-element silicon ball used in conjunction with a 15-detector neutron wall allowed a revision and extension to the energy level schemes of all four nuclei up to J{sup {pi}}=31{sup -}/2. The difference in excitation energy between states of equivalent spin in the parent nucleus and its analogue partner have thus been established for both mirror pairs up to the f{sub 7/2}-shell band terminating state for the first time. This difference is assumed to be due almost entirely to the Coulomb effect and is therefore called the Coulomb energy difference (CED). The variation in the CED with spin has been interpreted as reflecting the ...

International Nuclear Information System (INIS)

It is shown that the extended softening in k space of the [111] transverse acoustic phonon in Nb_3Sn seen recently by neutron measurements is in agreement with the predictions of a phenomenological Landau description of the structural phase transition in the A-15 compounds. This indicates the feasibility of a calculation of the partial phonon density of states of modes directly coupled to the order parameter driving the structural transition, as a function of temperature.

International Nuclear Information System (INIS)

Surface photometry of bulges and elliptical galaxies is reviewed. The properties of cores and nuclei as revealed by improvements in seeing and the use of CCDs are examined, and newly discovered structural details such as dust, shells, and dynamical subsystems which show the importance of accretion events in galactic evolution are addressed. Improved constraints on galaxy formation resulting from better measurements of parameter scaling laws are discussed, and accurate measurements of departures from elliptical isophotes and of color gradients obtained with CCDs are considered.

International Nuclear Information System (INIS)

This thesis dealt with the metal-organic gas phase epitaxy with nitrogen as carrier gas. For this first by means of three-dimensional modelings of the epitaxy process the influence of the carrier gas on the processes was explained. The optimization of the growth parameter for the whole light-emitting-diode structure in double-hetero arrangement resulted that an a temperature of 770 C and a V/ III-ratio of 150 layers with a high crystal quality could be reached.

Energy Technology Data Exchange (ETDEWEB)

We present the results of a comprehensive study of the temperature dependences of the quantum efficiency for ultraviolet detectors based on GaAs, GaP and 4H--SiC Schottky structures, and on Si, GaAs p-n structures. For ultraviolet detectors based on Schottky structures, the quantum efficiency increases with increasing temperature for all photon energies, even including the semiconductor intrinsic absorption region. On the other hand, for ultraviolet detectors based on p-n structures, the quantum efficiency is practically temperature independent in the semiconductor intrinsic absorption region. The change in the quantum efficiency for the GaAs and Si detectors is less than 0.01% per degree. To explain the measurements, a variable trap occupancy model is presented. Subsurface imperfections of the semiconductor cause fluctuations in the profile of the conduction band and the valence ...

International Nuclear Information System (INIS)

Exploration for epithermal Au has been active lately in the Aegean Sea of the eastern Mediterranean Basin, both in the islands of the Quaternary arc and in those of the back-arc region. The purpose of this study was the structural mapping and analysis for a preliminary investigation of possible epithermal gold mineralization, using remotely sensed data and techniques, structural and field data, and geochemical information, for a specific area on the Island of Lesvos. Therefore, Landsat-TM and SPOT-Pan satellite images and the Digital Elevation Model (DEM) of the study area were processed digitally using spatial filtering techniques for the enhancement and recognition of the geologically significant lineaments, as well as algebraic operations with band ratios and Principal Component Analysis (PCA), for the identification of alteration zones. Statistical rose diagrams and a SCHMIDT projection Stereo Net were generated from ...

CERN Document Server

We review results from general relativistic axisymmetric magnetohydrodynamic simulations of accretion in Sgr A*. We use general relativistic radiative transfer methods and to produce a broad band (from millimeter to gamma-rays) spectrum. Using a ray tracing scheme we also model images of Sgr A* and compare the size of image to the VLBI observations at 230 GHz. We perform a parameter survey and study radiative properties of the flow models for various black hole spins, ion to electron temperature ratios, and inclinations. We scale our models to reconstruct the flux and the spectral slope around 230 GHz. The combination of Monte Carlo spectral energy distribution calculations and 230 GHz image modeling constrains the parameter space of the numerical models. Our models suggest rather high black hole spin ($a_*\\approx 0.9$), electron temperatures close to the ion temperature ($T_i/T_e \\sim 3$) and high inclination angles ($i ...

International Nuclear Information System (INIS)

Hung and Quyen's model (analysis of strategic interactions between players in the game theoretic framework) is first recapitulated. Solutions to the embargo game with the seller acting as the Stackelberg leader in both periods. Then the timing coordination issue is discussed and perfect equilibrium outcomes under different structures of leader-follower in the game are compared. Numerical simulations show that the structure corresponding to alternated leadership from one period to the other yields the perfect equilibrium outcome that is Pareto improving with respect to the structure where the buyer is first mover in both periods and Pareto dominant for some specific values of the parameters embedded in the game.

Science.gov (United States)

The advanced technologies of Ka-Band systems such as high gain spot .... sometimes used based on link requirements for a specific application. .... received at NASA LeRC from a Ku-band satellite and retransmitted to the USAT at Ka-Band. .... and to the Office of Management and Budget, Paperwork Reduction Project ...

International Nuclear Information System (INIS)

Tris(8-quinolinolato)aluminum(III) (Alq3) shows electronic absorption bands at 378, 360 (in a 1:1 mixed solvent of methanol and ethanol (ME) at 77 K), 334, 316, 300, 263, 255.8, and 233 nm in ethanol at room temperature. According to the polarized fluorescence excitation spectrum together with MO calculations, for instance, the 360 nm band is assigned to an LL CT transition (an intramolecular charge transfer transition between two ligands), and the 378 nm band to an LM/ML CT one (an intramolecular charge transfer transition between ligand and metal). Alq3 shows a broad fluorescence band peaking at around 478 nm in the ME matrix at 77 K. The emission spectrum measured with a phosphoroscope has two emission bands at 567 and 478 nm. The 567 nm band accompanies vibronic bands at 578 and 605 nm, being safely assigned to a phosphorescence of Alq3. ...

Science.gov (United States)

Nonparabolicity of the heavy hole band in diamond-like semiconductors, which occurs within the framework of the three band model with the perturbation from the other bands taken into account according to the Loewdin procedure, is studied. A direct dependence of nonparabolicity on the band anisotropy (caused by the different effect of Gamma/sub 15c/ and Gamma/sub 12c/ bands) and the inverse dependence on the magnitude of the spin-orbit splittiing is established. A connection between the effective mass of heavy holes and their energy is obtained, which is valid for the majority of diamond-like semiconductors, except for materials with a very strong nonparabolicity of the band of silicon type

British Library Electronic Table of Contents (United Kingdom)

In this paper, we present the photoluminescence properties of Pr3+-, Sm3+- and Dy3+-doped germanate glasses and glass ceramics. From the X-ray diffraction measurement, the host glass structure was determined. These glasses have shown strong absorption bands in the near-infrared (NIR) region. Compared to Pr3+-, Sm3+- and Dy3+-doped glasses, their respective glass ceramics have shown stronger emissions due to the Ba2TiGe2O8 crystalline phase. For Pr3+-doped glass and glass ceramic, emission bands centered at 530nm (3P03H5), 614nm (3P03H6), 647nm (3P03F2) and 686nm (3P03F3) have been observed with 485nm (3H43P0) excitation wavelength. Of them, 647nm (3P03F2) has shown bright red emission. Emission bands of 4G5/26H5/2 (565nm), 4G5/26H7/2 (602nm) and 4G5/26H9/2 (648nm) for the Sm3+:glass and gl...

Science.gov (United States)

Ternary copper(II) complexes [Cu(L1)B](ClO4) (1, 2) and [Cu(L2)B](ClO4) (3, 4), where HL1 and HL2 are tridentate NSO- and ONO-donor Schiff bases and B is a heterocyclic base, viz. dipyrido[3,2-d:2',3'-f]quinoxaline (dpq, 1 and 3) or dipyrido[3,2-a:2',3'-c]phenazine (dppz, 2 and 4), were prepared and their DNA binding and photoinduced DNA cleavage activity studied. Complex 1, structurally characterized by single-crystal X-ray crystallography, shows an axially elongated square-pyramidal (4 + 1) coordination geometry in which the monoanionic L1 binds at the equatorial plane. The NN-donor dpq ligand exhibits an axial-equatorial binding mode. The complexes display good binding propensity to calf thymus DNA, giving a relative order 2 (NSO-dppz) > 4 (ONO-dppz) > 1 (NSO-dpq) > 3 (ONO-dpq). They cleave supercoiled pUC19 DNA to its nicked circular form when treated with 3-mercaptopropionic acid (MPA) by formation of hydroxyl radicals as the cleavage active species ...

CERN Document Server

The recently measured experimental data of Argonne National Laboratory for high-spin states in neutron-rich $^{71,73,75,77}$Ga isotopes have been interpreted in the framework of large-scale shell model. Calculations have been performed in $f_{5/2}pg_{9/2}$ model space with two recent effective shell model interactions, JUN45 and jj44b. We also predict high-spin states for $^{79,81}$Ga, where very little is known experimentally. The calculated results show that existence of band structure built on top of the 3/2$^-$, 5/2$^-$ and 9/2$^+$ levels in $^{71-77}$Ga. The collective structure reflected in experimental data is not well reproduced in calculated values. The calculated positive parity states in $^{71,73,75}$Ga are higher in energy in comparison to experimental finding, while for $^{77,79}$Ga, the positive parity states are in better agreement. Both the interactions predict, leading configuration of $\\pi(f_{5/2}^3)$ and ...

International Nuclear Information System (INIS)

EPR and FT-IR absorption measurements have been performed for xCuO.(100-x)[2Bi2O3.B2O3] glass system, with 0?x?50 mol%. The mode in which the addition of the copper ions influences the structure of 2Bi2O3.B2O3 glass matrix was analyzed. The EPR absorption spectra revealed the presence in the glass structure of Cu2+ ions in axially distorted octahedral environments. EPR data pointed out the simultaneous presence of Cu2+ and Cu+ ionic species in the glasses with x?5 mol%. For x>10 mol%, the Cu2+ ions participate in the superexchange magnetic interactions, which increase with CuO content. The FT-IR spectra showed the presence of some bands that are assigned to vibrations of Bi-O bonds from BiO3 pyramidal and BiO6 octahedral units and B-O bonds from BO3 and BO4 units. The data obtained by these measurements reveal the structural changes in the 2Bi2O3.B2O3 glass matrix by controlled doping of CuO.

International Nuclear Information System (INIS)

Eu-#alpha#-SiAlON (Eu_m_/_2Si_1_2_-_m_-_nAl_m_+_nO_nN_1_6_-_n) was synthesized with nominal compositions having small m and n values, by firing the powder mixture of Eu_2Si_5N_8, #alpha#-Si_3N_4, AlN, and Al_2O_3 at 1900 "oC for 6 h under 1 MPa nitrogen atmosphere. The ratio of the oxidation state of Eu"2"+/Eu"3"+ was estimated from the X-ray absorption fine structure (XAFS) measurement. The observed X-ray absorption near edge spectrum (XANES) showed that the Eu ion in Eu-#alpha#-SiAlON was mainly in divalent state but also coexisted with a small amount of Eu in the trivalent state. The crystal structure of Eu-#alpha#-SiAlON was refined by the Rietveld analysis of the X-ray powder diffraction patterns. The lattice constants of the samples increased with increasing m and n values. The excitation band of Eu-#alpha#-SiAlON ranged from the ultraviolet to the visible light region and a broad emission band ...

Science.gov (United States)

We present results from the first studies of electric-field effects on optical transitions in visible-band-gap InGaP/InAlGaP multiple-quantum-well (MQW) structures. These structures, grown at 775 [degree]C by metalorganic vapor phase epitaxy on (100) GaAs substrates misoriented 6[degree] towards P(111)[r angle][l angle]111[r angle]A, consist of nominally undoped MQWs surrounded by doped In[sub 0.49]Al[sub 0.51]P cladding layers to form [ital p]-[ital i]-[ital n] diodes. The Stark shifts of various allowed and forbidden quantum-well transitions were observed in bias-dependent electroreflectance spectra of In[sub 0.49]Ga[sub 0.51]P/In[sub 0.49](Al[sub 0.5]Ga[sub 0.5])[sub 0.51]P MQW samples with 10-nm-thick layers. We find the magnitude of these shifts to depend on the details of the Mg doping profile, confirming the importance of Mg diffusion and unintentional background doping in these materials. Our results show that ...

Science.gov (United States)

"ID# ","Measurement ID Number " "DATE ","Date " "JDATE ","Julian Date " "TIME ", "Local Time " "GMT ","Greenwich Mean Time " "BAND ","Dielectric Probe Band ...

International Nuclear Information System (INIS)

We report de Haas--van Alphen measurements of the Fermi surface of lutetium at temperatures down to 0.3 K and in fields up to 150 kG in the (1010) and (1120) planes. Lutetium, having a filled 4f shell, serves as a nonmagnetic prototype of the structurally similar (hcp), trivalent, heavy rare-earth elements from Gd to Tm. The fact that no complete frequency branches were observed indicates that there are no closed pieces of the Fermi surface. We observed all but one orbit predicted by relativistic augmented-plane-wave calculations of Keeton and Loucks and by recent spin-orbit--linearized-augmented-plane-wave calculations of Tibbetts and Harmon. The data support a geometry similar to that of yttrium, and in good qualitative agreement with energy-band theory.

British Library Electronic Table of Contents (United Kingdom)

We investigated phase transition of ilmenite-type AgSbO3 to pyrochlore by post-heat treatment and the synergy effect of the mixed phases of AgSbO3 on the photocatalytic activities to enhance the activities. The AgSbO3 with an ilmenite structure was prepared by a cation-exchange method. Phase transition from the ilmenite to pyrochlore occurred by proper control of post-heat treatment. The sample that was obtained by post-heat treatment of ilmenite-type AgSbO3 at 660^oC for 3h consisted of both of the ilmenite and pyrochlore phases, and the sample at 685^oC for 4h mainly consisted of the pyrochlore phase. Together with an increase in the ratio of the pyrochlore phase, the optical absorption spectra blue-shifted. The band gaps of single phases of the ilmenite and the pyrochlore were 2.4 and 2...

British Library Electronic Table of Contents (United Kingdom)

Indium sulfide thin films consisting of porous network of nanoplatelets, have been deposited using chemical bath deposition (CBD) method onto the tin-doped indium oxide (ITO) coated glass substrate. Aqueous solutions of indium sulfate and thioacetamide have been used as indium and sulfur precursors. As a complexing agent, acetic acid was used. The chemically deposited indium sulfide thin films were examined for their structural, surface morphological and optical characterizations. The X-ray diffraction analysis revealed the formation of the cubic b-In2S3 onto the substrate. From scanning electron micrograph, it is observed that the surface of substrate is covered by nanoporous platelets type morphology. The optical studies showed a direct band gap of 2.84eV for indium sulfide platelets. Ph...

Science.gov (United States)

A separation phenomenon occurring during the Charpy impact test of API X80 pipeline steels was investigated in the present study. A detailed microstructural analysis of fractured impact specimens showed that the band structure of bainite elongated along the rolling direction worked as prior initiation sites for separations, and that the number and length of the separations increased with the increasing volume fraction of bainite. In the steels having high work hardenability, tearing-shaped separations were found because the hammer-impacted region was seriously hardened during the impact test, which led to the reduction in the impact toughness. As the test temperature decreased, the tendency toward separations increased, but separations were not found when the cleavage fracture prevailed at very low temperatures. These findings suggested that the formation of bainite and secondary phases should be minimized for preventing or minimizing ...

Energy Technology Data Exchange (ETDEWEB)

Photocurrent and capacitance measurements of semiconductor passive films formed on metals and alloys can be used to study the electronic properties and reveal indirect information about structure and composition. The current work used these techniques to investigate the electronic properties of the passive films formed on three austenitic stainless steels, types 304L, 316L and 254SMO, in borate. Evidence was found for the existence of a large number of localised mid bandgap states, consistent with amorphous oxides. However, the flat-band potentials of the austenitic stainless steel passive films were found to be independent of both composition and measuring frequency. The most credible explanation for the bandgap values determined from photocurrent measurements is that the passive films are formed as dual layers, iron oxide outer layer and chromium oxide inner layer. This model does not need to evoke the potential dependent bandgaps used by ...

International Nuclear Information System (INIS)

The paramagnetic susceptibilities of all the RCo_2 compounds for which measurements are available are found to obey a Curie-Weiss law consistent with the modified indirect exchange model. The rare-earth ions are in a well defined tripositive valence state. Paramagnetic moments and paramagnetic Curie temperatures are obtained for these materials for the first time. The paramagnetic moments of these materials are changed from their free-ion values by the effects of itinerant electron polarisation, an effect which is particularly large for SmCo_2 whose paramagnetic moment is almost three times greater than the free-ion value. The modified indirect exchange model is found to be able to give a full description of the magnitude of the rare-earth, cobalt and diffuse moments in polarised neutron experiments. The band structures of the light RCo_2 compounds are found to be distinctly different to those of the heavy RCo_2 compounds. (author).

British Library Electronic Table of Contents (United Kingdom)

Inspired by the recent realizations of quantum dot (QD)-DNA conjugation, we study the spectral density of a magnetic impurity coupled to a mesoscopic semiconducting host. Using a combination of exact diagonalization technique and an analytic approach, we demonstrate that various types of resonances occur according to the relative position of impurity levels (IL) with respect to the host levels (HL). While the usual Coulomb peaks appear when the IL lie inside a band gap, with IL approaching HL and hybridization activated, they shift nonlinearly with the repulsion strength and even undergo splitting for a strong hybridization. When IL merge into HL, multiple resonances of a comblike structure are found along with a parity effect.

International Nuclear Information System (INIS)

Pulsed radiolysis method is used to study transformations intermediates of 6-aminophenalenone in ethanol. In alkaline medium the main product is radical-anion of 6-aminophenalenone, which optical absorption spectrum contains two bands with maxima at 355 and 400 nm. The particle precursors are e_s, CH_3CHOH and CH_3CHO"- radicals. In neutral and acid medium radical-anions are protonated in reactions with alcohol and hydrogen ions. The resulting H-adduct of 6-aminophenalenone has optical absorption maxima at 350 and 390 nm. Availability of two maxima is related to two various product structures. Molar extinction coefficients of radical-anions and H-adducts of 6-aminophenalenone and rate constants of reactions with their participation are estimated.

International Nuclear Information System (INIS)

GaInP solar cell interfaces were characterized by admittance spectroscopy. Admittance spectroscopy is shown to be sensitive to the band structure at the heterojunction interfaces. In particular, a correlation between activation energy of the capacitance step in a capacitance versus temperature plot and effective potential barrier for majority carriers is demonstrated, indicating a new method for the determination of potential barriers at heterointerfaces. Using this technique, the effective potential barrier for holes at the p-Al_0_._5_3In_0_._4_7P/p-GaAs interface is found to be equal to 0.6 eV. Effects of interface defects and spreading resistance in the emitter of solar cells are illustrated and discussed.

International Nuclear Information System (INIS)

A theoretical study of electron and positron band structures of zinc-blende AlN and InN and their alloy Al_0_._5In_0_._5N is presented using the first-principles full-potential linearized augmented plane-wave method. Equilibrium lattices constants are determined from the total-energy minimization method. The results are compared with previous calculations and with experimental measurement. Electron and positron charge densities are computed as function of position in the unit cell. Detailed plots of distributions are along the direction. The ionicity factors are calculated by means of three different approaches. The calculated results of the positron charge density reflect the high insight for the annihilation effect.

International Nuclear Information System (INIS)

From self-consistent band structure calculations using the 'augmented plane wave'(APW) method, the density of states can be decomposed into local partial (according to azimuthal quantum number l) components, the l-character densities. Within the APW formalism the intensity of X-ray emission spectra is determined by radial transition probabilities and l-character densities of such valence states, which reside inside the same atomic sphere as the core vacancy and whose quantum number l differs by +-1 from the one corresponding to the core state. By taking into account lifetime broadening of the core and valence states and also the instrumental broadening the computed spectra (non-metal K-, vanadium K- and Lsub(III)-spectra) agree well with experiment. (orig.).

British Library Electronic Table of Contents (United Kingdom)

In the present study the optical properties of co-evaporated indium sulfide thin films are investigated. Before being optically characterized, the composition as well as the crystalline properties of the film have been checked with the help of energy dispersive spectroscopy (EDX) and X-Ray diffraction (XRD) analyses. The optical absorption coefficient ? of this indium sulfide film has been deduced from reflectivity R(?) and transmission T(?) measurements. The fit of the curve representing ?(h?) suggests that the ?-In2S3 has an indirect bandgap of 2.01?eV. Density functional theory (DFT) calculations are performed on this indium sulfide compound, using TB-LMTO code. Through these band structure investigations, an indirect bandgap is predicted as observed experimentally. The top of the valen...

Energy Technology Data Exchange (ETDEWEB)

Metallic multilayers offer a fantastic playground to investigate elastic stresses in films of nanometer thickness. We will present and discuss a few examples from our recent work on Au-Ni and Ag-Cu systems where we combined plate bending measurements and electron or X-ray diffraction to investigate stress buildup and interfacial mixing. Comparing these two cases we discuss the results with respect to basic parameters like the misfits in lattice parameters and in elastic moduli, the mixing enthalpies and the surface energies.

Energy Technology Data Exchange (ETDEWEB)

Carbon steel, copper, zinc and aluminium samples were exposed in different sizes with known ambient parameters in Gran Canaria Island and atmospheric corrosion was investigated. Weight-loss measurements used to determine corrosion damage were complemented with metallographic and XP S determination in order to characterize the structure and morphology of surface corrosion products. The ambient aggressiveness could be well evaluated from meteorological and pollution data. All atmospheric corrosion and environmental data were statistically processed for establishing general corrosion damage functions for carbon steel, copper, aluminium and zinc in terms of Gran Canaria extreme meteorological and pollution parameters. (Author)

Energy Technology Data Exchange (ETDEWEB)

The structure of ammonium azide (NH{sub 4})N{sub 3} was (re-)determined ab initio from x-ray powder diffraction experiment using synchrotron radiation. We tried to detail and comment the different steps involved in the structure determination. The compound crystallize in the orthorhombic Pmna space group (no.53) with a = 8.937(1) A, b= 3.8070(5) A, c = 8.664(1) A, V = 294.79(7) A{sup 3}; Z= 4. It was possible to locate and refine the hydrogen coordinates, in two different approaches, and to establish the H-bonds. The final structural parameters are in good agreement with previous results based on three-dimensional neutron diffraction. (Author)

International Nuclear Information System (INIS)

The energy deposited by the passage of a single, energetic, heavy-ion through a semiconductor produces dense electron-hole (eh) pair concentrations near the ion trajectory. The size, shape, and charge density of an ion track represent critical parameters for many models of single event phenomena. The authors describe the design and uses of possible semiconductor test structures for measuring the initial radial distribution of charge and subsequent charge transport in a high energy, heavy-ion track. Numerical simulations show how the test structure can resolve different radial distributions of charge within an ion track. The test structure simulations also show the importance of accurately representing ion track structure in single event effects simulations.

CERN Document Server

Strong gravitational lensing of an extended object is described by a mapping from source to image coordinates that is nonlinear and cannot generally be inverted analytically. Determining the structure of the source intensity distribution also requires a description of the blurring effect due to a point spread function. This initial study uses an iterative gravitational lens modeling scheme based on the semilinear method to determine the linear parameters (source intensity profile) of a strongly lensed system. Our 'matrix-free' approach avoids construction of the lens and blurring operators while retaining the least squares formulation of the problem. The parameters of an analytical lens model are found through nonlinear optimization by an advanced genetic algorithm (GA) and particle swarm optimizer (PSO). These global optimization routines are designed to explore the parameter space thoroughly, mapping ...

Energy Technology Data Exchange (ETDEWEB)

The final report for a Laboratory Directed Research and Development project entitled, ``Capturing Recrystallization of Metals in a Multiscale Materials Model'' is presented. In this project, deformation and recrystallization processes have been followed experimentally and theoretically in order to incorporate essential mechanisms from the defect (dislocation) and grain size length scales. A nonlinear rotational gradient theory has been developed which enables the incorporation of microstructural parameters. The evolution of these parameters during deformation and recrystallization has been characterized qualitatively and quantitatively, applying various electron optic techniques ranging over several length scales. The theoretical and experimental framework developed is general. It has been exemplified by an application to recrystallization in single crystals and bicrystals of aluminum. The recrystallization process has been ...

DEFF Research Database (Denmark)

The determination of conformational preferences in unfolded and disordered proteins is an important challenge in structural biology. We here describe an algorithm to optimize energy functions for the simulation of unfolded proteins. The procedure is based on the maximum likelihood principle and employs a fast and efficient gradient descent method to find the set of parameters of the energy function that best explain the experimental data. We first validate the method by using synthetic reference data, and subsequently apply the algorithms to data from nuclear magnetic resonance spin-labeling experiments on the Delta 131 Delta fragment of Staphylococcal nuclease. A significant strength of the procedure that we present is that it directly uses experimental data to optimize the energy parameters, without relying on the availability of high resolution structures. The procedure is fully general and can be ...

Science.gov (United States)

The bands may be classified as primary if they merge into the eyewall encircling the eye of the storm, or secondary if they are disconnected from the ...

KoreaScience (Korea)

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Energy Technology Data Exchange (ETDEWEB)

Lifetimes have been measured for a dipole band in {sup 139}Sm using DSAM. The deduced B(M1) and B(E2) values as well as B(M1)/B(E2) ratios are compared with calculations in the framework of the TAC (Tilted Axis Cranking) and SPAC (Shears mechanism with Principal Axis Cranking) models. The dipole band in {sup 139}Sm can be considered as a magnetic rotational band with a prolate or triaxial nuclear deformation. (orig.)

KoreaScience (Korea)

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J-STORE (Japan)

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Science.gov (United States)

Room-temperature continuous-wave (cw) operation is achieved in the MBE (molecular-beam epitaxy)-grown InGaP/InGaAlP double-heterostructure (DH) visible laser diodes with a threshold current of 110 mA. The lasing wavelength and threshold current density under pulsed operation are 666 nm and as low as 3.9 kA/cm/sup 2/, respectively. This result is achieved by the introduction of H/sub 2/ into the growth chamber during growth, the continuous growth from one layer to the next layer, and the introduction of a GaAs buffer layer. InGaP/InGaAlP quantum well structures are also grown. From photoluminescence measurements, the conduction-band discontinuity ..delta..E/sub c/ is estimated to be 0.43 of the band-gap difference ..delta..E/sub g/. Furthermore, the multiquantum-well (MQW) structure is found to be stable under thermal treatment at temperatures as high as 750 /sup 0/C. Room-temperature pulsed operation of ...

CERN Document Server

Small angle neutron scattering (SANS) on the unilamellar vesicle populations (diameter 500 and 1000 angstrom) was used to characterize lipid vesicles from dimyristoylphosphatidylcholine (DMPC) at three phases (gel, ripple, and liquid). Parameters of vesicle populations and internal structure of the DMPC bilayer were characterized on the basis of the Separated Form Factor (SFF) model. Parameters of the internal bilayer structure (thickness of the membrane and the hydrophobic core, hydration, and surface area of lipid molecule) were determined on the basis of the Hydrophobic-Hydrophilic (HH) approximation of neutron scattering length density across the bilayer r(x) and of the Step Function (SF) approximation of r(x). It was demonstrated in frame of HH approximation that DMPC membrane thickness in liquid phase (T=30 degrees) depends on the membrane curvature. The dependence of the DMPC membrane thickness ...

CERN Document Server

We examine the star clusters in the irregular galaxy NGC 4449. We use a near-infrared spectrum and broad-band images taken with the HST to place a limit of 8--15 Myrs on the age of the bright central ojbect in NGC 4449. Its luminosity and size suggest that it is comparable to young super star clusters. However, there is a peculiar nucleated-bar structure at the center of this star cluster, and we suggest that this structure is debris from the interaction that has produced the counter-rotating gas systems and extended gas streamers in the galaxy. From the images we identify 60 other candidate compact star clusters in NGC 4449. Fourteen of these could be background elliptical galaxies or old globular star clusters. Of the star clusters, three, in addition to the central object, are potentially super star clusters, and many others are comparable to the populous clusters found in the LMC. The star clusters span a large range in ...

International Nuclear Information System (INIS)

Electrodeposition of semiconducting iron oxide (Fe_2O_3) thin film was carried out from an alkaline sulphate bath. A 0.1 M ferrous sulphate (FeSO_4#centre dot#7H_2O) was complexed with 0.1 M citric acid. By addition of 1 N NaOH, pH of the solution was made alkaline (pH=9) and deposition of iron oxide (Fe_2O_3) thin films was carried out potentiostatically at room temperature (300 K). From cyclic voltametry (CV), electrochemical studies were carried out for deposition of iron oxide thin films. The XRD studies reveal that Fe_2O_3 with epsilon (#epsilon#) phase having monoclinic crystal structure is formed. By observing scanning electron microscope (SEM), it is seen that iron oxide films were homogeneous, uniform and well covered to surface of the substrate. Grain size was found to be in nanometers range from XRD analysis. The optical band gap of Fe_2O_3 thin film was estimated to be 1.90 eV. Electrical resistivity was order of 10"4 #OMEGA# cm. ...

CERN Document Server

Context. We present a multi-wavelength, high-resolution observational survey of the young binary system Haro 6-10 (GV Tau, IRAS 04263+2426), which is harbouring one of the few known infrared companions. Aims. The primary goal of this project is to determine the physical and geometrical properties of the circumstellar and circumbinary material in the Haro 6-10 system. Methods. High-resolution optical (HST/WFPC2) and near-infrared (VLT/NACO) images in different bands were analysed to investigate the large-scale structures of the material around the binary.Mid-infrared interferometry (VLTI/MIDI) and spectroscopy (TIMMI2 at the 3.6m ESO telescope) were carried out to determine the structure and optical depth of the circumstellar material around the individual components. Results. The multi-wavelength observations suggest that both components of the binary system Haro 6-10 are embedded in a common envelope. The measured ...

International Nuclear Information System (INIS)

A tri-functional polyhedral oligomeric silsesquioxane (POSS) based silane precursor R_xR_yR_z(SiO_3_/_2)_n (x + y + z = n = 6, 8, 10, ...) bearing 3-(N-(3-triethoxysilylpropyl)ureido)propyl, isooctyl and perfluoropropyl groups was synthesized and investigated as corrosion protective coating for AA 2024 alloy. Infrared reflection-absorption (IR RA) combined with X-ray photoelectron spectroscopy and atomic force microscopy provided information about partial self-assembling of coatings having a fluorine enriched upper layer with a low surface energy (#gamma#"t"o"t = 12.37 mN/m). The structural changes that accompanied corrosion produced under chronocoulometrical conditions were assessed from ex-situ IR RA spectra. A new band at 1690-1700 cm"-"1 appeared above the corrosion potential, and was assigned to the formation of amidonium ions and consequent relaxation of urea-urea associations.

CERN Document Server

Hydroxyapatite samples were produced by two different wet-chemical methods, and characterized by x-ray diffraction, infrared and compression strength measurements. The x-ray diffraction measurements were simulated using the Rietveld method, and structural data as lattice parameters and average crystallite size were obtained. The infrared spectra showed the presence of CO$_3^{2-}$ ions in all samples, indicating a contamination by these ions. By mixing samples produced by both methods, a bioceramic was obtained and, after sintering, samples with very high compression strengths (26--30 MPa) were obtained.

International Nuclear Information System (INIS)

The luminescence spectra of trivalent europium ion embedded in various rare earth chromates were analysed. The spectroscopic data in most of chromates are in agreement with the structural determination but for some others the discrepancy between two methods is underlined. Energy level schemes were deducted from the experimental emission spectra and the crystal field simulation has been performed. The maximum splitting of the "7F_1 manifold of the Eu"3"+ ion as a function of N_v, the so-called crystal field strength parameter, is given. This allows us to classify the compounds according to their crystal field extent. (author)

International Nuclear Information System (INIS)

This report provides a summary of theoretical and experimental studies of actinide spectra in condensed phases. Much of the work was accomplished at Argonne National Laboratory, but references to related investigations by others are included. Spectroscopic studies of the trivlent actinides are emphasized, as is the use of energy level parameters, evaluated from experimental data, to investigate systematic trends in electronic structure and other properties. Some reference is made to correlations with atomic spectra, as well as with spectra of the (II), (IV), and higher valence states. 207 refs., 39 figs., 38 tabs.

Energy Technology Data Exchange (ETDEWEB)

An investigation of the solidification behavior was carried out on the directionally solidified single crystal superalloy CMSX 6. The relationship between structure morphology and the process parameters has been experimentally determined and illustrated in a solidification diagram. The metallographic analyses of transverse sections within the solidification interval yield the sequence of phase formation and the evolution of solid fraction. The solidification process and the corresponding structure have been discussed in detail. (orig.)

Science.gov (United States)

The total area ( s m) of Voronoi-Dirichlet polyhedron faces corresponding to all intermolecular contacts of one molecule in the structure of crystals and the total volume of pyramids ( V m) built on such faces and containing the nuclei of atoms participating in intermolecular contacts in their vertices were determined for 19 unsaturated hydrocarbons. The differential molar heat of adsorption of the hydrocarbons on graphitized thermal carbon black was found to be linearly related to the s m or V m integral parameters of their Voronoi-Dirichlet polyhedra. Aromatic hydrocarbons on the one hand and saturated hydrocarbons, olefins, and acetylene on the other are characterized by different dependences because of the special shapes of their molecular Voronoi-Dirichlet polyhedra.

International Nuclear Information System (INIS)

The diameters d/sub r/ of inner ring structures in disk galaxies are used as geometric distance indicators to derive the distances of 453 spiral and lenticular galaxies, mainly in the distance interval 4<#delta#<63 Mpc. The diameters are weighted means from the catalogs to Kormendy, Pedreros and Madore, and the authors. The distances are calculated by means of the two- and three-parameter formulae of Paper II; the adopted mean distance moduli #mu#"0(r) have mean errors from all sources of 0.6--0.7 mag for the well-observed galaxies.

Energy Technology Data Exchange (ETDEWEB)

This was a project to investigate the crystal chemistry of OH and H{sub 2}O substitution in silicate minerals by use of X-ray and neutron diffraction methods combined with IR spectroscopy and to interpret and generalize the results using an electrostatic model for these mineral structures. Using these data together with published H position data electrostatic parameters for H sites were calculated from a simple electrostatic model. The data were then used to refine the model for incorporation of H into the wadsleyite structure. This has led to recent work on the synthesis and characterization of hydrous wadsleyites.

British Library Electronic Table of Contents (United Kingdom)

This paper considers location?allocation problem in the real uncertain world and develops a possibilistic non-linear programming model to deal with this problem. Fuzzy decision making in fuzzy environment concept is used to determine possibility distribution of location and allocation variables. To solve this model, a novel approach based on genetic algorithm structure is developed. As the proposed model includes both deterministic (location) and uncertain (allocation) parameters, the developed solution algorithm uses a hybrid chromosome structure. Also, to cover continuous nature of the problem and prevent GA from early convergence, a new crossover operator is introduced. Finally, performance of the developed algorithm is evaluated by an example.

Science.gov (United States)

Thin-film solar cells on flexible, lightweight, space-qualified substrates provide an attractive approach to fabricating solar arrays with high mass-specific power. A polycrystalline chalcopyrite absorber layer is among the new generation of photovoltaic device technologies for thin film solar cells. At NASA Glenn Research Center we have focused on the development of new single-source precursors (SSPs) for deposition of semiconducting chalcopyrite materials onto lightweight, flexible substrates. We describe the syntheses and thermal modulation of SSPs via molecular engineering. Copper indium disulfide and related thin-film materials were deposited via aerosol-assisted chemical vapor deposition using SSPs. Processing and post-processing parameters were varied in order to modify morphology, stoichiometry, crystallography, electrical properties, and optical properties to optimize device quality. Growth at atmospheric pressure in a horizontal hotwall reactor at 395 C ...

International Nuclear Information System (INIS)

In the present paper we estimate the effect of sodium in the in-service inspection of non-magnetic steam generators tubes using eddy current technique and eddy current probes based on a differential double bobbin coil configuration. Experimental measurements of defects signals in steam generator tubes of fast breeder reactor are compared with simulations results of a two-dimensional axisymmetric finite element code to validate a reliable electromagnetic model of the system (eddy current coils, steam generator tube, defect) when there is no sodium on the outer steam generator tube surface. The electromagnetic code is used to evaluate the sodium band and sodium layer signals when a defect is located under steam generator support plate. Using a multi-frequency algorithm, its parameters are determined in the 'no sodium condition' (there is no sodium on the outer steam generator tube surface), defects signal is enhanced during eddy currents ...

Energy Technology Data Exchange (ETDEWEB)

There are two kinds of uncertainties in safety assessment of engineering structures. One is of the nature of randomness, and the other fuzziness. Fuzzy uncertainties exist in defining certain structural performances, conditions, parameters, and their interrelationships. The theory of fuzzy sets should be employed to cope with the fuzzy uncertainties. In this paper, a general definition for structural failure considering the fuzzy uncertainties is introduced firstly. Failure of the structure is modelled by a fuzzy event, and described by the membership function. The limit state surface is then replaced by a fuzzy limit state zone, in which every point represents a state belonging to the failure with a certain degree of membership. Then a fuzzy optimization problem for solving the reliability index is formulated. In classical structural reliability theory, the ...

International Nuclear Information System (INIS)

Electron spin polarization in excess of 70% has been observed in photoemission from a 0.1 #mu#m-thick epitaxial layer of In_xGa_1_-_xAs with x #approx# 0.13 grown on a GaAs substrate. Under these conditions, the epitaxial layer is expected to be highly strained by the 0.9% lattice mismatch, as confirmed by x-ray diffractometer measurements of the lattice parameter. The electron polarization and the quantum efficiency have been measured as a function of the excitation photon energy from 1.25 to 2.0 eV. A significant enhancement of the electron polarization occurs in the vicinity of 1.33 eV where the expected strain-induced level splitting permits optical excitation of a single band transition. Measurements made on a control sample of 1.14 #mu#m thickness, significantly larger than the critical thickness for pseudomorphic strain, show no polarization enhancement. These measurements represent the first observation of strain-enhanced electron spin ...

International Nuclear Information System (INIS)

We have studied both theoretically and experimentally a new scheme of active pulse compression in a free electron laser (FEL) amplifier. The pulse compression scheme presented here is the following. A frequency-chirped pulse is injected into the FEL interaction region. Because of the high gain and narrow bandwidth of the FEL interaction, only the resonant frequency band of the pulse is actively amplified, resulting in a short pulse of high power coherent radiation at the output of the laser. For our experimental parameters (beam voltage #approx =# 150 kV, current #approx =# 5.0 A, wiggler period #approx =# 3.5 cm and gain #approx =# 10 dB), pulses of a few nanoseconds were generated at #approx =# 10 GHz after an interaction length of 2.30 m, in good agreement with theoretical expectations. For the same input pulses (width > 100 ns, frequency chirp #alpha#/2#pi# #approx =# 5 MHz/ns), the obtention of such compression ratios would require ...

Science.gov (United States)

The present study was performed to evaluate the antihypertensive effects of honokiol in vivo in spontaneously hypertensive rats (SHR). The effects of honokiol were investigated by determination of the blood pressure, vascular reactivity, oxidative parameters, and histologic change in the aorta. Long-term administration of honokiol (400 mg/kg/d) to SHR decreased systolic blood pressure significantly. Honokiol (200, 400 mg/kg/d) enhanced the aortic relaxation in response to acetylcholine after 49-d treatment, but had no significant effects on the relaxation to sodium nitroprusside. The oral administration of honokiol significantly increased the plasma level of NO(2(-))/NO(3(-)), but decreased the level of malondialdehyde in liver of SHR compared with the control vehicle. In addition, SHR administered honokiol showed significant reductions in the elastin bands and media thickness in the aorta. These results suggest that chronic treatment with ...

International Nuclear Information System (INIS)

The crystal structure, electronic structure, and photoluminescence properties of EuxSi6-zAlz-xOz+xN8-z-x (x=0-0.1, 0xMySi6-zAlz-x-yOz+x+yN8-z-x-y (M=2Li, Mg, Ca, Sr, Ba) have been studied. Single-phase EuxSi6-zAlz-xOz+xN8-z-x can be obtained in very narrow ranges of x?0.06 (z=0.15) and z2+ ions can be incorporated into nitrogen-rich Si6-zAlzOzN8-z. The Eu2+ ion is found to occupy the 2b site in a hexagonal unit cell (P63/m) and directly connected by six adjacent nitrogen/oxygen atoms ranging 2.4850-2.5089 A. The calculated host band gaps by the relativistic DV-X? method are about 5.55 and 5.45 eV (without Eu2+ 4f5d levels) for x=0 and 0.013 in EuxSi6-zAlz-xOz+xN8-z-x (z=0.15), in which the top of the 5d orbitals overlap with the Si-3s3p and N-2p orbitals within the bottom of the conduction band of the host. EuxSi6-zAlz-xOz+xN8-z-x shows a strong green emission with a broad Eu2+ band ...

International Nuclear Information System (INIS)

The mechanism proposed by Kormendy (1984) for the formation of counterrotating cores in elliptical galaxies is investigated using self-consistent numerical simulations of mergers between a high- and a low-luminosity elliptical galaxies. The conditions for a counterrotation to appear are determined, observational properties of the remnants are described, and the evolution of the structural and kinematic parameters of the larger galaxy is analyzed. It is shown that a counterrotation results only when the merging orbits are retrograde, due to a large change in the secondary spin during the merger. 36 refs.

CERN Document Server

We determine the structure of the total homology groups of exotic Springer fibers as affine Weyl group representations. As applications, we provide single top/socle property of standard modules in the exotic Deligne-Langlands correspondence (except for root of unity case), an analogue of Verma's theorem, the coincidence of analytic/geometric gradings in the $C ^{\\infty}$-realization of anti-spherical modules of graded Hecke algebras of type $\\mathsf{BC}$ with unequal parameters, among others.