Energy Technology Data Exchange (ETDEWEB)

The authors report that the replacement of Leu-93 in bacteriorhodopsin by Ala (L93A) or Thr (L93T) slows down the photocycle by approximately 100-fold relative to wild-type bacteriorhodopsin. Time-resolved visible absorption spectroscopy and resonance Raman experiments, respectively, show the presence of long-lived O-like and N-like intermediates in the photocycles of the above mutants. We infer the existence of an equilibrium between the N and O intermediates in the photocycles of these mutants. The L93A and L93T mutants exhibit normal proton pumping under continuous illumination, suggesting that the decay of the N and/or O intermediate, and consequently, proton translocation, can be accelerated by the absorption of a second photon. Since the 13-cis----all-trans reisomerization of retinal is completed during the decay of the N and O intermediates, they conclude that the interaction of Leu-93 with retinal is important in this phase of the ...

International Nuclear Information System (INIS)

Augmented plane wave calculation of gadolinium electronic structure crystallized in a hexagonal close-packed lattice is carried out.

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We present a synchrotron x-ray diffraction study of melting in stacks of two-dimensional crystalline arrays of the membrane protein bacteriorhodopsin. Two distinct regimes have been found as a function of the intermembrane distance d . In the {open_quotes}coupled{close_quotes} regime for d{lt}250 {Angstrom} the temperature (T{sub m}) of the melting transition decreases with increasing d , demonstrating the effect of the repulsive membrane interactions on the intramembrane protein ordering. For d{gt}250 {Angstrom} a {open_quotes}decoupled{close_quotes} regime is found with higher T{sup *}{sub m} independent of d . Below T{sup *}{sub m} a solid-liquid-solid reentrant behavior is observed as d is increased. {copyright} {ital 1999} {ital The American Physical Society}

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A study was made on the effect of 3.5 MeV electron irradiation on the properties of light-emissive structure based on GaAlAs. It is shown that a considerable decrease in the emitted light intensity as a result of electron irradiation not accompanied by changes in recombination- and electric properties of the mentioned structures. It is established by the electron-microscopy and Auger-spectroscopy meazurements that electron irradiation causes the occurrence of regions of free aluminium clusters on the external surface of the structure n-layer. The number and the sizes of the regions depend on the electron doze. It was assumed that the mentioned regions can play a role of attenuation filter for the light emitted by the structure.

KoreaScience (Korea)

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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.

Energy Technology Data Exchange (ETDEWEB)

Fourier transform infrared (FTIR) difference spectra have been obtained for the bR----K, bR----L, and bR----M photoreactions in bacteriorhodopsin mutants in which Asp residues 85, 96, 115, and 212 have been replaced by Asn and by Glu. Difference peaks that had previously been attributed to Asp COOH groups on the basis of isotopic labeling were absent or shifted in these mutants. In general, each COOH peak was affected strongly by mutation at only one of the four residues. Thus, it was possible to assign each peak tentatively to a particular Asp. From these assignments, a model for the proton-pumping mechanism of bR is derived, which features proton transfers among Asp-85, -96, and -212, the chromophore Schiff base, and other ionizable groups within the protein. The model can explain the observed COOH peaks in the FTIR difference spectra of bR photointermediates and could also account for other recent results on site-directed mutants of bR.

International Nuclear Information System (INIS)

The method of augmented plane wave (APW) is used to obtain the band structure of the SmS compound in the semiconductor and metal phases. The noncentral part of the Coulomb electron-electron interaction is taken into account in the first order perturbation theory. In this case the radial part of the wave APW-function is taken as a zero approximation function. A multiplet structure of the excited configuration f"5d, which provides a good description of the X-ray photoelectron spectrum and optical spectrum epsilon_2(#omega#), is obtained. The configuration fd is calculated for the interpretation of the optical absorption spectrum of the samarium monosulfide metal phase. (author).

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)

Using the slow electrons spectrometer one can get information on the surface structure, its element composition, chemical bonds, adsorption phenomena, electron state density and surface oscillation. We have developed the methods and created the apparatus that makes it possible to investigate the electron backscattering by solid surface. We have studied the electron scattering by the polycrystalline and monocrystalline. GaAs surface in the energy range of 0 to 9 eV. The FWHM of electron energy distribution function was 70 meV. (author).

UK PubMed Central (United Kingdom)

Electron microscopic analysis can be used to determine the three-dimensional structures of macromolecules at resolutions ranging between 3 and 30 A. It differs from nuclear magnetic resonance spectroscopy...Full Text Available

UK PubMed Central (United Kingdom)

The use of sub-nanometer resolution electron density as spatial constraints for denovo and ab-initio structure prediction requires knowledge of protein boundaries...Full Text Available

CERN Document Server

In the beam pipe of the positron damping ring of the Next Linear Collider, electrons will be created by beam interaction with the surrounding vacuum chamber wall and give rise to an electron cloud. Several solutions are possible for avoiding the electron cloud, without changing the bunch structure or the diameter of the vacuum chamber. Some of the currently available solutions for preventing this spurious electron load include reducing residual gas ionization by the beam, minimizing beam photon-induced electron production, and lowering the secondary electron yield (SEY) of the chamber wall. We will report on recent SEY measurements performed at SLAC on TiN coatings and TiZrV non-evaporable getter thin films.

International Nuclear Information System (INIS)

... base alloys alloys beams chemical reactions elements hardness irradiation

International Nuclear Information System (INIS)

... excited states inelastic scattering mev range 10-100 mev range 100-1000

International Nuclear Information System (INIS)

(1 Aug 1972). United States Belakhovskii, M. Pierre, J. Ray, DK v.

International Nuclear Information System (INIS)

In a free electron laser (FEL), the electron bunch energy profile at the undulator entrance can have temporal structures. In this paper, we derive analytical expressions for the FEL in the undulator, in the case of the electron bunch having both energy chirp and energy curvature. The FEL properties are studied analytically by convoluting a Gaussian seed laser with the FEL Green's function obtained by solving the coupled Vlasov-Maxwell equations. In particular, for different ratios of the temporal duration of the seed laser and that of the Green's function, interesting behavior is revealed.

Energy Technology Data Exchange (ETDEWEB)

During the past 3 years, progress was made in elucidating the excited state structures of Pt(diimine)(dithiolate) complexes, while more recent efforts focused on the photochemistry of these complexes and electronic structure of other dithiolate systems. A carbonyl-Ir-maleonitrile dithiolate complex is also studied.

Energy Technology Data Exchange (ETDEWEB)

Work continued on the correlations of catalytic activity of metals and surface structure. Work is described in the following areas: CO oxidation on a Cu/Rh(100) Bimetallic catalysts; electronic properties of bimetallic surfaces; and reflection absorption spectroscopy of bimetallic surfaces. 5 figs. (CBS)

International Nuclear Information System (INIS)

The methods of optical and transmission electron microscopy were used to study the influence of different programmes of hot deformation on the structure formation of (#alpha#+#beta#) titanium alloy VT9. The #beta# alloy VT-15 was studied at the same time in order to simulate the dislocation structure generated in the process of hot deformation. During the hot deformation of two-phase titanium alloys in both #beta# and (#alpha#+#beta#) ranges there is found to be an optimum range of deformation in which a homogeneous, polygonized structure is formed.

International Nuclear Information System (INIS)

The structural instability in high temperature A-15 superconductors is examined from a phenomenological, Landau theoretic point of view, based on the picture of an electronically driven lattice instability. emphasis is given to lattice properties--in particular, the extended softening of phonons in k-pace and phonon linewidth. Implications of the extended softening on the microscopic picture of the transition, and the interplay between structural and superconducting instabilities in the A-15 compounds are discussed.

International Nuclear Information System (INIS)

Electronic structure, volume optimization, bulk moduli, elastic constants, and frequencies of the transversal optical vibrations in LiH, NaH, KH, RbH, and CsH are calculated using the full potential augmented plane wave method, extended with local orbitals, and the full potential linearized augmented plane wave method. The obtained results show some common features in the electronic structure of these compounds, but also clear differences, which cannot be explained using simple empirical trends. The differences are particularly prominent in the electronic distributions and interactions in various crystallographic planes. In the light of these findings we have elaborated some selected experimental results and discussed several theoretical approaches frequently used for the description of various alkali hydride properties.

International Nuclear Information System (INIS)

Electron charge distributions are presented for Nb_3Ge, Nb_3Al, and two other hypothetical A-15 structures. Results indicate that the bonding in these materials is mainly metallic in character with some covalentlike bonding between Nb-chain atoms. We find significant coupling between neighboring chains and also between chain atoms and atoms at the cubic site. Comparison is made with various theoretical models. Investigation of the charge character of states near E/sub F/ suggests further developments in current theories on the structural transformation of A-15 compounds. The effect of chain dimerization on electronic states and charge distribution of Nb_3Ge is also investigated.

Science.gov (United States)

Electron charge distributions are presented for Nb/sub 3/Ge, Nb/sub 3/Al, and two other hypothetical A-15 structures. Results indicate that the bonding in these materials is mainly metallic in character with some covalentlike bonding between Nb-chain atoms. We find significant coupling between neighboring chains and also between chain atoms and atoms at the cubic site. Comparison is made with various theoretical models. Investigation of the charge character of states near E/sub F/ suggests further developments in current theories on the structural transformation of A-15 compounds. The effect of chain dimerization on electronic states and charge distribution of Nb/sub 3/Ge is also investigated.

Energy Technology Data Exchange (ETDEWEB)

We present a formulation of ab initio electronic structure calculations in a finite magnetic field, which retains the simplicity and efficiency of techniques widely used in first principles molecular dynamics simulations, based on plane-wave basis sets and Fourier transforms. In addition we discuss results obtained with this method for the energy spectrum of interacting electrons in quantum wells, and for the electronic properties of dense fluid deuterium in a uniform magnetic field.

International Nuclear Information System (INIS)

The energy bands and the nature of the conduction electrons have been studied for three intermetallic compounds of dysprosium. e.g., DyZn, DyCu and DyRh, following the augmented plane wave method. Density of states results are given and have implications for the stability of the structure of the intermetallic compounds of dysprosium. The charge densities and the number of conduction electrons inside and outside the APW spheres in each of these compounds are calculated; it is shown that the character of conduction electrons within the Dy APW sphere is principally of d type for all the compounds. The consequence of the predominance of d electron in the conduction bands on the various physical parameters is discussed. (author).

Energy Technology Data Exchange (ETDEWEB)

The preparation, crystal structure, and the electrical properties of the compound (ET)/sub 3/Ag/sub x/I/sub 8/ where x = approx. 6.4 and ET is bis(ethylenedithio)tetrathiafulvalene, C/sub 10/S/sub 8/H/sub 8/, are described. The compound possesses a truly two-dimensional polymeric anion, one which combines the structural features of both an organic electronic conductor and an inorganic solid electrolyte. The crystal structure consists of alternating anion and cation donor layers. The compound exhibits high electronic conductivity dominated by the electronic contribution, at least near room temperature.

Energy Technology Data Exchange (ETDEWEB)

In an attempt to establish a relationship between proton pumping and the photocycle intermediates of bacteriorhodopsin, we have studied the effects of pH and temperature of flash-induced proton pumping and the photointermediates O/sub 640/ and M/sub 412/. The relative quantum yield of flash-induced proton pumping is both pH and temperature dependent. It is high in the acid pH range and at low temperatures but decreases in the basic pH range and at high temperatures. The decay of M/sub 412/ is biphasic. The amplitude of the slowly decaying component (M/sup s/) was found to be pH dependent with a pK similar to that of the ..delta..pH. The pH dependence of the fast-decaying component (M/sup f/) is opposite to that of M/sup s/ and ..delta..pH. Like that of M/sup s/, the amplitude of O/sub 640/ is high in the acid pH range, but unlike the amplitude of M/sup s/, it declines very rapidly at pHs greater than 6.5; the amplitude of O/sub 640/ becomes zero around pH 8. The ...

Energy Technology Data Exchange (ETDEWEB)

Electron energy loss (EEL) spectroscopy and high angle annular dark field (HAADF) imaging in aberration-corrected electron microscopes are powerful techniques to determine the chemical composition and structure of materials at atomic resolution. We have implemented Smart Acquisition, a flexible system of scanning transmission electron microsocpy (STEM) beam position control and EELS collection, on two aberration-corrected dedicated cold field emission gun (FEG) STEMs located at SuperSTEM, Daresbury Laboratory. This allows the collection of EEL spectra from spatially defined areas with a much lower electron dose possible than existing techniques such as spectrum imaging.

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)

K{beta}-to-K{alpha} X-ray intensity ratios of Ti, Cr, Fe and Co in pure metals and in Cr{sub 0.26}Fe{sub 0.74}, Cr{sub 0.80}Co{sub 0.20} and Ti{sub 0.80}Cr{sub 0.20} alloys have been measured following excitation by 59.54 keV {gamma}-rays from a 7400 MBq (200 mCi) {sup 241}Am 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 ...

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.

Wastenet

... 300710+Ceramic+Transactions+Series 2120%28Series+Code%29+Ceramic+Transactions+Series Wiley::Ceramic Transactions Series WILEY KNOWLEDGE FOR GENERATIONS United States Change Location Home ...CART | MY ACCOUNT | CONTACT US | HELP Home / Engineering & Materials Science / Materials Science / Ceramic Transactions Series Related Subjects Soft Matter Organic Electronics Structural Materials, ... Ceramics Structural Materials, Composites Structural Materials or Construction Materials Corrosion Electronics Materials Related Series Ceramic Engineering and Science Proceedings Wiley Series in Materials ...for Electronic and Optoelectric Applications Ceramic Transactions (CTs) books contain papers presented at the Annual Meeting of the American Ceramic Society, ...

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The Kernel Polynomial Method (KPM) has been successfully applied to tight-binding electronic structure calculations as an O(N) method. Here the authors extend this method to nonorthogonal basis sets with a sparse overlap matrix S and a sparse Hamiltonian H. Since the KPM method utilizes matrix vector multiplications it is necessary to apply S{sup {minus}1}H onto a vector. The multiplication of S{sup {minus}1} is performed using a preconditioned conjugate gradient method and does not involve the explicit inversion of S. Hence the method scales the same way as the original KPM method, i.e. O(N), although there is an overhead due to the additional conjugate gradient part. The authors show an application of this method to defects in a titanate/platinum interface and to a large scale electronic structure calculation of amorphous diamond.

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The development of nano/molecular devices will require atomic-sized electrical contacts or nano metric conductors for wiring. As metal nano wires exhibit quantized conductance at room temperature, quantum transport effects will play an important role in the practical implementation of nano devices. As copper is currently used as interconnecting metal in standard microelectronics, the characterization of Cu nano wire properties deserves special attention. In this work, we show a detailed study of structural and electronic properties of atomic-sized Cu wires. In particular, we have established a complete correlation between the conductance and the structure by associating real-time atomic resolution transmission electron microscopy imaging with molecular dynamic simulations, conductance measurements and conductance calculations. Our study has revealed the structural relaxation of Cu ...

Energy Technology Data Exchange (ETDEWEB)

By ab-initio calculation we show that the (Ga,Fe)N ground state may be changed from anti-ferromagnetic to ferromagnetic by acceptor defect like Ga vacancies. The electronic structures are calculated by using the Korringa-Kohn-Rostoker (KKR) method combined with coherent potential approximation (CPA). We show that we can increase the magnetic moment of Fe in p-type GaN by oxygen co-doping. Mechanism of exchange interactions between magnetic ions in p-type (Ga,Fe)N is also studied. The effect of external magnetic field on the electronic structure of (Ga, Fe)N and p-type (Ga, Fe)N is investigated.

Energy Technology Data Exchange (ETDEWEB)

Electrons may be used beneficially for spinal axis irradiation in medulloblastoma children to avoid some of the long-term sequelae induced by megavoltage photons. However, the attenuation by the intervening bone ought to be considered. Three-dimensional computer treatment planning with inhomogeneity correction for electron beams is not yet generally available, and alternate methods are needed to evaluate the attenuation by the complex bony structure of the spine. Here, we present our experimental data showing the alteration in the electron isodoses due to the intervening spinous processes. Film dosimetric measurements were made in the vertebral columns obtained from autopsies of a goat, a dog, and a child. Our results show that electron beam therapy for the spinal axis is a viable option.

Energy Technology Data Exchange (ETDEWEB)

Upon irradiation of aqueous ethylene glycol/water solutions of native chloroperoxidase (CPO) with {sup 60}Co-gamma rays at 77K one observes the one-electron reduction of the enzyme active site by radiolytically generated thermolyzed electrons. In the present study the first absorption spectrum of a low-spin ferrous form of CPO is reported which has peaks at 438, 532 and 563 nm, similar to those observed previously for cytochrome P-450. All previously described ferrous forms of CPO are high spin. In order to observe the final results of the CPO reaction with electrons, the spectral changes of native enzyme after room temperature-gamma-irradiation have also been investigated. Evidence of changes is also presented probably connected with disruption of the tertiary structure of enzyme, correlated with decrease of enzyme activity.

British Library Electronic Table of Contents (United Kingdom)

Successful electron capture dissociation (ECD) Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) applications to peptide and protein structural analysis have been enabled by constant progress in implementation of improved electron injection techniques. The rate of ECD product ion formation has been increased to match the liquid chromatography and capillary electrophoresis timescales, and ECD has been combined with infrared multiphoton dissociation in a single experimental configuration to provide simultaneous irradiation, fast switching between the two techniques, and good spatial overlap between ion, photon, and electron beams. Here we begin by describing advantages and disadvantages of the various existing electron injection techniques for ECD in FT-ICR MS. We next ...

Energy Technology Data Exchange (ETDEWEB)

A method for detecting electrons emitted as secondary particles by photon incidence to a specimen, as well as a method of using the photons emitted by electron incidence as detecting particles are explained. Pd-Si(100)2{times}1 system is adopted for a case study of using photo-electron spectroscopy where synchrotron emitted light in soft X-ray region is used as the incident light. Pd atoms are deposited little by little on clean Si surface to investigate the electron structure of the surface, and the interface electron structure after bonded formation of Pd(thin film)-Si(substrate) is estimated. Radiation soft X-ray spectroscopy is employed to observe the real state of the bonded interface of Pd(thin film)-Si(substrate) prepared by depositing Pd film in a short period of time. In the case of radiation soft X-ray spectroscopy with ...

Energy Technology Data Exchange (ETDEWEB)

The research supported by this Department of Energy contract has primarily been devoted to the study of the electronic properties of surfaces with sub-micron size. In previous years, we have studied the photoexcitation of electrons from field emission tips by a focussed Argon-ion laser beam tuned to operate at specific photon energy. The photoexcited electrons escape into the vacuum by tunneling through a surface potential barrier which is distorted by the application of a strong electric field. The interest in these experiments lies in a better understanding of the photoexcitation process at low photon energies. The techniques that have been developed directly measure the excited state energy distribution of electrons emitted through the surface potential barrier. The basic information gained from this research is relevant to opto-electronic devices which rely on photoexcitation of ...

International Nuclear Information System (INIS)

We report the results of a linearized augmented-plane-wave calculation of the electronic structure of fcc La at three lattice constants corresponding to ambient pressure, 50, and 120 kbars. The Kohn-Sham-Gaspar approximation for exchange and correlation is used and the potential is allowed a fully non-muffin-tin form. The f bands lie approx.2--2.5 eV above the Fermi level and are approx.1 eV wide, resulting in a very small (0.05 electrons) localized f occupation. Under pressure the f bands rise and broaden appreciably, resulting in only a slight increase in f occupation. The rigid-muffin-tin approximation for the electron-phonon interaction lambda overestimates the superconducting transition temperature T/sub c/ by 40%, but we find that the drastic increase in T/sub c/ under pressure can be attributed primarily to changes in the electronic stiffness eta. ...

International Nuclear Information System (INIS)

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)

The electronic structures of platinum group elements (Ru, Os, Rh, Ir, Pd, and Pt) silicides have been calculated. Ir{sub 3}Si{sub 5} is a semiconductor with the direct gap of 1.14 eV. Among monosilicides, RuSi and OsSi with the FeSi-type structure are semiconductors with the gap values of 0.21 and 0.41 eV but RhSi, IrSi, PdSi, and PtSi with the MnP-type structure are metals. No semiconducting compounds can be found in other platinum group elements silicides other than known Ru{sub 2}Si{sub 3}, Os{sub 2}Si{sub 3}, and OsSi{sub 2}.

International Nuclear Information System (INIS)

We have calculated the electronic structure of Eu for the bcc, hcp, and fcc crystal structures for volumes near equilibrium up to a calculated 90 GPa pressure using the augmented-plane-wave method in the local-density approximation. The frozen-core approximation was used with a semi-empirical shift of the f-states energies in the radial Schroedinger equation to move the occupied 4f valence states below the #GAMMA#_1 energy and into the core. This shift of the highly localized f-states yields the correct europium phase ordering with lattice parameters and bulk moduli in good agreement with experimental data. The calculated superconductivity properties under pressure for the bcc and hcp structures are also found to agree with and follow a T_c trend similar to recent measurement by Debessai et al.

Energy Technology Data Exchange (ETDEWEB)

We have employed Environmental Scanning Electron Microscopy (ESEM) and Energy Dispersive X-ray (EDX) analysis to study the microstructural evolution of acrylic latex stabilised with a novel polysaccharide derived from agricultural waste. The analysis revealed that the micro structure of the latex in the 'wet' state consists of individual particles and clusters. Upon evaporation a discontinuous film is formed, with voids present within its structure, which is inconsistent with the conventional descriptions of film formation. Further ESEM examination of 'dry' specimens revealed that aging resulted in the formation of dendritic structures on the surfaces of the latex films, which EDX analysis confirmed to have been formed via crystallisation of salt. The experimental evidence suggests that the clusters, which are part of the structure of the latex, ...

Science.gov (United States)

Geometrical structures and energetic properties for different tautomers of adenine are calculated in this study, using multi-configurational wave functions. Both the ground and the lowest singlet excited state potential energy surfaces are studied. Four t...

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)

This thesis consists of five chapters, each of which is a self-contained unit. The first chapter overviews methods for electronic-structure calculations. Chapter 2 introduces a new method to generate a rapidly converging configuration expansion. The approach iteratively combines (1) a least-squares fitting of a configuration expansion to a many-body wave function with (2) a transfer-matrix method for projecting out the ground state. Results are shown to be equivalent to multiconfiguration Hartree-Fock. Results from test calculations are given for a simple finite difference model of the helium atom. In Chapter 3 the use of the finite-element method in electronic structure calculations is discussed. Chapters 4 and 5 discuss developments in Monte Carlo methods based on Hubbard-Stratonovich transformations. Chapter 4 introduces a canonical ensemble formulation of the method, which is more appropriate than the usual grand ...

UK PubMed Central (United Kingdom)

Electronic and structural properties of antiphase boundaries in group III-V semiconductor compounds have been receiving increased attention due to the potential to integration of optically-active III-V...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

Main features of star evolution are recalled. Then the general structure of white dwarf stars is examined. From the equation of state of an electron gas completely degenerated are deduced: mechanical equilibrium, Viriel theorem, mass-radius relationship and Chandrasekhar limit. These results are applied to neutron stars.

Energy Technology Data Exchange (ETDEWEB)

The performance of conjugate gradient schemes for minimizing unconstrained energy functionals in the context of electronic structure calculations is studied. The unconstrained functionals allow a straightforward application of conjugate gradients by removing the explicit orthonormality constraints on the quantum-mechanical wave functions. However, the removal of the constraints can lead to slow convergence, in particular when preconditioning is used. The convergence properties of two previously suggested energy functionals are analyzed, and a new functional is proposed, which unifies some of the advantages of the other functionals. A numerical example confirms the analysis.

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.

International Nuclear Information System (INIS)

Free Electron Laser (FEL) with wide wavelength tunability has been developed and used for various applications. We report the structural-changes in P-ion-implanted diamond when we can achieve resonant excitation of the vibrations of specific bonds in the lattice of target (P-C) by using FEL. The change of property was analyzed by SIMS and Raman spectroscopy. After 5.8 #mu#m-FEL irradiation, we observed the crystallization of amorphous structure which was induced by P-ion-implantation. These results indicated the FEL annealing of diamond at room temperature. (Copyright (c) 1998 Elsevier Science B.V., Amsterdam. All rights reserved.)

Energy Technology Data Exchange (ETDEWEB)

The electronic structure of the clusters (V/sub 3/Si/sub 4/)/sup 12 -/, (Nb/sub 3/Sn/sub 4/)/sup 12 -/(Mo/sub 3/Ge/sub 4/)/sup 15 -/ in crystalline V/sub 3/Si, Nb/sub 3/Sn, Mo/sub 3/Ge compounds is calculated by the Extended Hueckel method. The influence of different types of radiation induced defects on the density of states at the Fermi level (the anti-site defects, the displacement of atoms in linear chains, the vacancy-interstitial type defects) is considered.

Energy Technology Data Exchange (ETDEWEB)

Evaluation of grain boundary composition and structure in superplastically deformed AA5083-based alloys (Al-4.5Mg-1.6Mn-0.2Zr) was carried out in a field-emission gun transmission electron microscope (FEG-TEM). During superplastic deformation at high homologous temperatures materials undergo extensive grain boundary sliding (GBS) which creates a flow of defects in the near-boundary region. Recent literature has shown that the grain-boundary composition in Al-Mg alloys is not necessarily the same as the matrix, and that these differences can have an effect on GBS.

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.

UK PubMed Central (United Kingdom)

After slow progress in the efforts to develop phase plates for electron microscopes, functional phase plate using thin carbon film has been reported recently. It permits collecting high-contrast images...Full Text Available

CERN Document Server

The hyperfine interactions at the uranium site in the antiferromagnetic USb2 compound were calculated within the density functional theory (DFT) employing augmented plane wave plus local orbital (APW+lo) method. We investigated the dependence of the nuclear quadruple interaction to the magnetic structure in USb2 compound. The result shows that the 5f-electrons have the tendency to be hybridized with the conduction electrons.

Energy Technology Data Exchange (ETDEWEB)

Various methods have been proposed to condition an electron beam in order to reduce its emittance effect and to improve the short-wavelength free electron laser (FEL) performance. In this paper, we show that beam conditioning does not result in a complete elimination of the emittance effect in an alternating-gradient focusing FEL undulator. Using a one-dimensional model and a three-dimensional simulation code, we derive a criteria for the emittance limitation of a perfectly conditioned beam that depends on the focusing structure.

Energy Technology Data Exchange (ETDEWEB)

3d occupation numbers of the transition elements corresponding to various types of atomic configurations are calculated by means of the linear muffin-tin orbital (LMTO) method. This data is used with the multiconfiguration Dirac-Fock (MCDF) X-ray intensity ratios to estimate the electron populations of the 3d metals in alloys.

International Nuclear Information System (INIS)

Fermi radii and velocities are determined by deconvoluting de Haas-van Alphen data. Comparison of these data with accurate augmented-plane-wave band-structure results establishes the reliability of the augmented-plane-wave calculations and allows a determination of the anisotropic many-body enhancement factor lambda(k). The Fermi-surface average of 1.33 suggests a large electron-electron contribution. Our anisotropic lambda(k) porvides a detailed test and guide for model calculations of many-body enhancement.

Energy Technology Data Exchange (ETDEWEB)

Visual excitation is initiated by the absorption of a photon by the 11-cis retinal chromophore bound within the pigment called rhodopsin. We have used a variety of vibrational spectroscopies to obtain information about the vibrational nuclear dynamics that lead to this efficient photochemical isomerization. The cis-trans isomerization in rhodopsin is complete in only 200 fs. The extreme speed of this process, which is consistent with the {approximately}50 fs lifetime indicated by the spontaneous emission yield, suggests that the photochemistry involves non-stationary states or vibrational coherence. Recent studies have in fact observed vibrationally coherent oscillations of the ground state photoproduct called bathorhodopsin following impulsive excitation of the rhodopsin reactant. This conclusively demonstrates that the isomerization process in rhodopsin is vibrationally coherent. These observations further suggest that the isomerization quantum yield is directly dependent on the ...

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A small, permanent-magnet insert structure for the removal of electrons from pulsed, extracted, negative ion beams has been developed at Lawrence Berkeley National Laboratory. The device was computer modeled and designed for an extraction field strength of 3 kV/mm. The testing was carried out with a rf driven multicusp ion source optimized for the production of H{sup {minus}} ions and pulsed at a few Hz with pulse widths of several hundreds of {mu}s. It is demonstrated that the insert structure together with a collar can remove over 98{percent} of electrons from the extracted H{sup {minus}} ion beam without any significant deterioration of the H{sup {minus}} ion output. Application to other negative ion beams can be expected from this magnetic collar insert. {copyright} {ital 1996 American Institute of Physics.}

International Nuclear Information System (INIS)

Heusler films with L2_1 and B2 structure are deposited simultaneously on amorphous carbon films, Si(100) surfaces, and in situ cleaved InAs(110) surfaces by coevaporation of Ni and the alloy MnIn. Morphology, structure, and stoichiometry are investigated with transmission-electron microscopy, electron diffraction, and X-ray spectroscopy. The almost perfect lattice match supports highly oriented growth of Ni_2MnIn on InAs, which is proven by electron diffraction under grazing incidence. The electrical resistivity of thin films on Si show metallic behavior. At temperatures of liquid helium point-contact Andreev reflection spectroscopy is performed on films grown on Si(100) and in situ cleaved InAs(110) surfaces yielding spin polarizations comparable to the ones of Fe, Ni, Co, and permalloy (Ni_8_0Fe_2_0).

International Nuclear Information System (INIS)

We obtain x-ray absorption near-edge structures (XANES) by solving the equation of motion for the two-particle Green's function for the electron-hole pair, the Bethe-Salpeter equation (BSE), within the all-electron full-potential linearized augmented plane wave method (FPLAPW). The excited states are calculated for the Li K-edge in the insulating solids LiF, Li_2O and Li_2S, and absorption spectra are compared with independent particle results using the random phase approximation (RPA), as well as supercell calculations using the core-hole approximation within density functional theory (DFT). The binding energies of strongly bound excitations are determined in the materials, and core-exciton wavefunctions are demonstrated for LiF.

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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.

International Nuclear Information System (INIS)

Surface-sensitive UV photoelectron yield spectroscopy was employed to study electron acceptor levels at surfaces of chalcopyrite structure Cu-In-Se thin films. Surface Fermi level pinning was observed for Cu-rich films. Shallow acceptor levels ascribable to defects Cu_I_n and V_C_u were observed for near-stoichiometric and In-rich films respectively. (orig.).

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During the past 3 years, progress was made in elucidating the excited state structures of Pt(diimine)(dithiolate) complexes, while more recent efforts focused on the photochemistry of these complexes and electronic structure of other dithiolate systems. A carbonyl-Ir-maleonitrile dithiolate complex is also studied.

International Nuclear Information System (INIS)

Results on defect structure study and degree of molybdenum radiation hardening irradiated by fission neutrons and medium energy alpha-particles are presented. It is shown that molybdenum irradiation by alpha-particles and neutrons leads to different degree of material hardening for the same damage level. It is established that molybdenum radiation hardening is mainly defined by radiation defect clusters visible in electron microscope whose coefficient of rigidity depends on their size. 5 refs.; 6 figs.; 2 tabs. (author).

International Nuclear Information System (INIS)

Calculations of the Compton profiles for the transition metals Ta and W are performed, using electron wave functions obtained from self-consistent augmented plane wave (APW) band structure calculations within the local density formalism of Hedin-Lundqvist. Relativistic effects are included except for the spin-orbit interaction. The observed structures of the Compton profiles in these metals are understood in terms of the topology of their Fermi surfaces. (author).

International Nuclear Information System (INIS)

We present first-time measurements of the Fermi surface and low-energy electronic structure of intermetallic compounds Gd_2PdSi_3 and Tb_2PdSi_3 by means of angle-resolved photoelectron spectroscopy (ARPES). We show that the Fermi surface in both compounds consists of an electron barrel at the #GAMMA# point surrounded by spindle-shaped electron pockets originating from the same band, with the band bottom of both features lying at 0.5 eV below the Fermi level. From the experimentally measured band structure, we estimate the momentum-dependent RKKY coupling strength and demonstrate that it is peaked at the 1/2#GAMMA# K wave vector. Comparison with neutron diffraction data from the same crystals shows perfect agreement of this vector with the propagation vector of the low-temperature in-plane magnetic order, thereby demonstrating the decisive role of the Fermi surface geometry in ...

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 ...

International Nuclear Information System (INIS)

In this study, free electron laser (FEL) with selective wavelength was used to induce structure changes of biomolecules, which were characterized by FTIR spectroscopy. For understanding of the interactions between FEL and biomolecules as well as biological tissues, the biomolecules investigated are ATP, ADP, AMP, t-RNA, D-ribose and the complex of SmCl_3-D-ribose. Their FTIR spectra before and after irradiation of FEL show molecular structure variations of the samples after irradiation of FEL, especially the rearrangement of their hydrogen bond networks. Along with the various irradiation wavelengths, irradiation time and molecular structures, the changes after irradiation are different for these molecules. In the FTIR spectra after irradiation, the phenomenon that the bands split into several peaks indicates the existence of several structures, conformations and configurations, ...

International Nuclear Information System (INIS)

Spin-polarized angle-resolved sulfur L_2_,_3VV Auger-electron spectra have been recorded for the c(2x2)S/Fe(001) system. The data show the modulation of the sulfur Auger spin polarization as a function of emission angle, which represents an observation of spin-polarized Auger-electron diffraction (SPAED), a potentially powerful tool for the study of local magnetic structure at surfaces, interfaces, and thin films. Theoretical modeling of the SPAED data indicates a large decrease in the magnetization of the top iron layer, suggesting a magnetic poisoning induced by the sulfur overlayer. These findings are independently supported by the observation of a large decrease of secondary electron spin polarization upon sulfur adsorption.

CERN Document Server

Radiation damage is considered to be the major problem that still prevents imaging an individual biological molecule for structural analysis. So far, all known mapping techniques using sufficient short wave-length radiation, be it X-rays or high energy electrons, circumvent this problem by averaging over many molecules. Averaging, however, leaves conformational details uncovered. Even the anticipated use of ultra-short but extremely bright X-ray bursts of a Free Electron Laser shall afford averaging over 10^6 molecules to arrive at atomic resolution. Here we present direct experimental evidence for non-destructive imaging of individual DNA molecules. In fact, we show that DNA withstands coherent low energy electron radiation with deBroglie wavelength in the Angstrom regime despite a vast dose of 10^8 electrons/nm^2 accumulated over more than one hour.

International Nuclear Information System (INIS)

Most surface-acoustic-wave and thin-film optical devices are made by the planar fabrication process. The exposure of the pattern in the polymer film is the first and most crucial step in ensuring desired device geometry, dimensional control, and freedom from pattern distortion. The methods of exposing the polymer film include: optical projection, conventional contact printing, conformable photomask contact printing, holographic recording, scanning electron beam lithography, projection electron lithography, and x-ray lithography. In this paper scanning electron beam lithography, conformable photomask contact printing, holographic recording, and x-ray lithography are discussed. In the last section, ion beam etching of relief structures is discussed.

International Nuclear Information System (INIS)

DZ4 substrates were coated with NiCoCrAlY by plasma spray and subsequently treated by high current pulsed electron beams(HCPEB) of different parameters. The surface microstructure, phase structure and high temperature oxidation resistance were studied. It has been shown that as a result of the HCPEB treatment the loose and rough structure remelted and the surface became smooth. Smooth microregion, craters and cracks appeared on the surface. The ?' phase manifolded and there was no visible thermal stress. The oxidation test at 900 degree C for 100 h showed that a more compact and successive ?-Al_2O_3 scale was formed on the surface of the samples after HCPEB irradiation, which improved the oxidation resistance of the NiCoCrAlY coatings obviously. (authors)

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The electronic structure of small niobium clusters Nb/sub n/ (n = 2, 4, 6, 9) has been calculated applying two different quantum-chemical approximation methods (Extended Hueckel (EH) method; SW-X/sub alpha/ method). It was found that both the methods led to the same results concerning equilibrium structures, energy level schemes, Fermi energies and band widths as well as the densities of states of the clusters. In solving solid state problems of transition metals with the aid of the cluster model a better adaptation of the EH method should be expected by adjusting the EH parameters to the SW-X/sub alpha/ results.

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The RSS collaboration has measured the spin structure functions of the proton and the deuteron at Jefferson Lab using the Hall C HMS spectrometer, a polarized electron beam and a polarized solid target. The asymmetries A and A were measured in the region of the nucleon resonances (0.82 GeV < W < 1.98 GeV) at an average four momentum transfer of Q2 = 1.3 GeV2. The extracted spin structure functions and their kinematic dependence will make a significant contribution in the study of higher-twist effects and polarized duality tests. A description of the experiment and the latest findings of the analysis will be presented.

International Nuclear Information System (INIS)

Mixed microstructures have been studied in low- carbon microalloyed steels suitable for automotive applications, after continuous cooling from the hot-rolled condition. Microstructural features such as polygonal ferrite, bainitic and acicular ferrite and microphase constituent are identified using transmission electron microscopy. The influence of these mixed structures on the tensile strength, impact toughness and fracture behaviour is examined. It is found that improvements in impact toughness as compared with microalloyed medium- carbon ferrite/pearlite steels can be achieved from these predominantly acicular structures developed by controlling alloy composition and continuous cooling of these lower carbon steels. (orig.).

Science.gov (United States)

Symplastic transport occurs between neighbouring plant cells through functionally and structurally dynamic channels called plasmodesmata (PD). Relatively little is known about the composition of PD or the mechanisms that facilitate molecular transport into neighbouring cells. While transmission electron microscopy (TEM) provides 2-dimensional information about the structural components of PD, 3-dimensional information is difficult to extract from ultrathin sections. This study has exploited high-resolution scanning electron microscopy (HRSEM) to reveal the 3-dimensional morphology of PD in the cell walls of algae, ferns and higher plants. Varied patterns of PD were observed in the walls, ranging from uniformly distributed individual PD to discrete clusters. Occasionally the thick walls of the giant alga Chara were fractured, revealing the surface morphology of PD within. External ...

International Nuclear Information System (INIS)

The formation of porous structures of nanometre size (nanoporous structures) on germanium (Ge) surfaces by focused ion beam (FIB) irradiations was investigated using various FIB conditions such as ion species, irradiation energies, total fluences, fluence rates, and incident angles. FIB-irradiated regions were observed using a scanning electron microscope and an atomic force microscope. It is found that, using a focused Ga ion beam (Ga FIB) at an energy of 100 keV, the irradiated Ge surface swelled up to ion fluence of 2 x 10"1"7 cm"-"2 with nanoporous structures and then was etched for larger fluences. The shape of swollen nanoporous structures depended on the fluence rate and the incident angle of the Ga FIB. However, such porous structures were observed neither for low-energy (15-30 keV) FIB irradiations using Si and Au ions nor for high-energy (200 keV), ...

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The atomic structure of [001] tilt grain boundaries of {Sigma}5 (210), {Sigma}5 (310), {Sigma}13 (320) and {Sigma}17 (410) in TiO{sub 2}(rutile) were studied using high resolution electron microscopy and computer simulation. Regularly separated small steps (1/2 [120] high) and big steps (3/2 [120] high) which contain secondary dislocations were found in the (210) boundary as a result of deviation from the exact {Sigma}5 misorientation and (210) symmetric plane. Similar steps were also found in (310) and (320) boundaries. Flat segments between the steps were found to have very accurate misorientation of the {sigma}`s and a nearly symmetric boundary plane. Their rigid body translation, volume expansion and relaxed structures were determined by comparing HRTEM images with computer calculated structures and simulated images. An irregular core structure was found in the (410) boundary ...

International Nuclear Information System (INIS)

Recently, molecular clusters are the subject of several experimental and computational studies by means of their bonding structures. We studied, first time, small difluorine monoxide clusters such as dimer (linear, cyclic, bifurcated), trimer and tetramer structures using B3LYP variant of density functional theory with cc-pVDZ basis set. On the basis of the optimized geometry, various energy properties such as binding energy, molecular orbital energies, two and three body interaction energies have been calculated. Additionally dipole moment, polarizability, anisotropic polarizability and hyper polarizability have been calculated and compared with monomer structure.

International Nuclear Information System (INIS)

Recent multi-configuration Hartree-Fock (MCHF) calculations of atomic hyperfine structures are reviewed. In particular, spin-polarization and relativistic effects are considered. Using a systematic active space MCHF approach, combined with large multi-reference configuration interaction (MR-CI) calculations, it is shown that hyperfine structures in many cases can be calculated very accurately. For few-electron systems, like lithium and beryllium, the remaining discrepancies between theory and experiments largely come from neglected relativistic effects, showing the necessity of fully relativistic calculations even for these systems. The physical effects of relativity on the hyperfine structure are discussed and fully relativistic multi-configuration Dirac-Fock (MCDF) calculations using the systematic active space approach are performed for lithium-like fluorine. (orig.).

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.

International Nuclear Information System (INIS)

The tool materials durability problem, in particular shock and wear resistance, has allowed to formulate a set of requirements and also to stablish the dependence between physical properties and wear. However, for understanding the nature of the process, for example determining the tribological property of the cutting tool, it is necessary to consider the atom interactions in a crystal. A theoretical study of the physical properties of cutting tool materials (W-Ti-C) with varying concentration of titanium is presented. Total and partial local electronic density for each atom in such hard solutions were calculated. (nevyjel)

International Nuclear Information System (INIS)

HgTe rod-shape composed of crystalline particles has been prepared by a hydrothermal method, and characterized by means of X-ray powder diffraction (XRD), scanning electron microscopy (SEM), and transition electron microscopy (TEM). The effects of capping agents, reductants, reaction temperatures, and reaction times on crystal structures and shapes of HgTe have been investigated. The results showed that the CTAB as capping agent plays a crucial role in the hydrothermal process. The synthesis procedure is simple and uses less toxic reagents than the previously reported methods.

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The grain boundary crystallographic misorientations of magnetic-pulse-welded (MPW) aluminum alloy (AA) 6061-T6 in linear and tubular configurations were examined using the electron backscattered diffraction (EBSD) technique. A refined structure of heavily deformed grains with higher grain boundary angles was observed in linear welds. Significant spalling was observed away from the joints, in the interior of tubular welds. The results show the complex interaction of shock waves with the materials during this impact welding process.

International Nuclear Information System (INIS)

Coherent x-ray production by a seeded free electron laser (FEL) is important for next generation synchrotron light sources. The authors examine the feasibility and features of FEL emission seeded by a high-order harmonic generation (HHG) of an infrared laser. In addition to the intrinsic FEL chirp, the longitudinal profile and spectral bandwidth of the HHG seed are modified significantly by the FEL interaction well before saturation. This smears out the original attosecond pulselet structure. The authors introduce criteria for this smearing effect on the pulselet and the stretching effect on the entire pulse. They discuss the noise issue in such a seeded FEL.

British Library Electronic Table of Contents (United Kingdom)

Purpose Study the radiolysis of solid-state metoclopramide hydrochloride at various absorbed doses. Elucidate the structure of the degradation products to gain information on the radiolysis mechanisms. Methods Solid-state metoclopramide samples were irradiated at several doses with gamma rays and high-energy electrons to evaluate the influence of the dose rate. High-performance liquid chromatography with a diode array detector was used to measure the chemical potency as a function of the absorbed dose and to quantify the degradation products. The characterization of degradation products was performed by liquid chromatography/atmospheric pressure chemical ionization/tandem mass spectrometry. Results The degradation of solid-state metoclopramide after irradiation was negligible. No qualitati...

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The experimental results of the components substitution effect on crystal structure, electronic transport properties, and Eu effective valence in solid solutions based on EuCu{sub 2}Si{sub 2} and EuPd{sub 2}Si{sub 2} ternary compounds are presented. It is shown, that when the Eu effective valence reaches the critical value {nu}{sup cr}{sub eff}=2.1, corresponding to degeneration of the 4f{sup 7} and 4f{sup 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 report on recent measurements with Thick GEM-like (THGEM)-based imaging detectors. The THGEM is a robust gaseous electron multiplier similar to GEM but with larger dimensions. It has high electron multiplication, of 105 and 107 in single- and double-THGEM structure, respectively, fast signals and ?10MHz/mm2 counting rate capability. It can be produced in any shape and over large area. In view of many possible applications of THGEM-based imaging detectors, in particle physics and beyond, we have recently studied the localization properties of a 2D 10x10cm2 detector. The results of these studies are presented.

International Nuclear Information System (INIS)

K#beta#-to-K#alpha# x-ray intensity ratios of Fe and Ni in pure metals and in Fe_xNi_1_-_x alloys (x=0.20, 0.50, 0.58) exhibiting similar crystalline structure have been measured following excitation by 59.54 keV #gamma# rays from a 200 mCi "2"4"1Am point source to understand why the properties of the Fe_xNi_1_-_x (x=0.2) alloy are distinct from other alloy compositions. The valence electronic structure of Fe and Ni in the samples has been evaluated by comparing the measured K#beta#-to-K#alpha# intensity ratios with the results of multiconfiguration Dirac-Fock calculations. Significant changes in the 3d electron population (with respect to the pure metal) are observed for Fe and Ni for certain alloy compositions. These changes can be explained by assuming rearrangement of electrons between 3d and (4s,4p) band states of the individual metal atoms. It has been found that the valence ...

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In this paper, the influence of plasma nitriding at temperature 720 deg. C for 20 h on the surface microstructure and interface microstructure of electroplated chromium coating was investigated. In these conditions, interdiffusion, mixing and reaction phenomena of elements originating from the substrate and coating material are more likely to occur, thus increasing the bonding strength between the coating and carbon steel substrate. The change of the structures from the substrate side to the coating surface, and the effect of the substrate steel on the interface structure were studied by cross-sectional transmission electron microscope observation (XTEM). The nitride layer formed on the surface was analyzed by X-ray diffraction method (XRD). After treatment at above conditions a 6-7 {mu}m thick nitride compound layer was formed in surface region and the same thick carbide compound layer was also formed in the interface ...

British Library Electronic Table of Contents (United Kingdom)

In this paper, multilayer oxide nanorods were deposited in the nanopores of anodic aluminum oxide (AAO) via solution infiltration followed by heat treatment. The nanorods have a core-shell structure. First, the shell (nanotube) with the thickness of about 40nm was made of TiO"2 through the hydrolysis of (NH"4)"2TiF"6. Second, silver nanoparticles with the diameter of about 3nm were added into the TiO"2 layer through thermal decomposition of AgNO"3 at elevated temperatures. Then, cylindrical cores (nanorods) of CoO and ZnO with 200nm diameter were prepared, respectively. Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) were used to characterize the structure and composition of the nanorods. UV-vis light absorption measurements in the wavelength range from 350 to...

International Nuclear Information System (INIS)

The temperature dependence of the average magnetization direction in an Fe_8_0B_2_0 glassy alloy (METGLAS 2605) is investigated by Moessbauer spectroscopy. Moessbauer spectra were recorded between 77 K and 363 K using a conventional constant-acceleration Moessbauer spectrometer with 10 mCi "5"7Co in Pd source. The direction of the easy magnetization is found to be strongly terperature dependent and the out-of-plane component turned to be unusually large. Comparing the magnetic moments some similarities between the electronic structure of the glassy alloy and the Fe_2B and FeB intermetallic compounds are established and discussed. (Sz.N.Z.).

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...

International Nuclear Information System (INIS)

A series of sputtered tungsten-carbon multilayer structures with periods ranging from 2 to 12 nm in the as-prepared state and after annealing at 500 degrees C for 4 hours has been studied with high resolution transmission electron microscopy. The evolution with annealing of the microstructure of these multilayers depends on their period.As-prepared structures appear predominantly amorphous from TEM imaging and diffraction. Annealing results in crystallization of the W-rich layers into WC in the larger period samples, and less complete or no crystallization in the smaller period samples. X-ray scattering reveals that annealing expands the period in a systematic way. The layers remain remarkably well-defined after annealing under these conditions.

British Library Electronic Table of Contents (United Kingdom)

Fine-grained BaTiO3-based X7R ceramic materials were prepared and the effects of milling process on the core-shell structures and dielectric properties were investigated using scanning electron microscope, transmission electron microscope, and energy dispersive spectroscopy (EDS). As the milling time extends, the dielectric constant of the ceramics increases, whereas the temperature coefficient of capacitance at 125degreeC drops quickly. The changes in dielectric properties are considered relevant to the microstructure evolution caused by the milling process. Defects on the surface of BaTiO3 particles increase because of the effects of milling process, which will make it easier for additives to diffuse into the interior grains. As the milling time increases, the shell region gets thicker a...

International Nuclear Information System (INIS)

The chemical composition and the semiconducting properties of passive films formed on nickel based alloy (Alloy 600) in acidic sulphate solution, pH 2.0 at room temperature were studied using Auger analysis, voltammetric techniques and the Mott-Schottky approach. The results obtained revealed that the presence of both chromium and mixed nickel-iron oxides in the films leads to the development of a p-n heterojunction, which controls their electronic structure, similarly manner to the case of stainless steels and Alloy 600 in borate buffer solution. This behavior has been interpreted as representing of an oxide system, which has a duplex character, with an inner p-type semiconducting region, mainly formed by chromium oxide and an outer n-type semiconducting region, containing iron oxide. It could also be observed that the nickel oxide present in the films acts as a barrier layer conferring improved protection.

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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)

The use of Auger electron spectroscopy (AES) combined with in situ sputter etching for revealing the metallurgy of the metal-semiconductor interface is presented. The physical basis, measurement techniques, and data interpretation for Auger analysis of thin-film structures are briefly reviewed. Results of a detailed study of an alloyed multilayered contact (Ni/Au-Ge) on n-type epitaxial GaAs are summarized to illustrate how electrical and metallurgical contact properties can be correlated using AES. In addition, the results of a study of the growth kinetics and chemical phase identification of palladium silicide on single-crystal Si is given, as well as the initial results of a study of aluminum-palladium silicide interaction at elevated temperature.

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.

Energy Technology Data Exchange (ETDEWEB)

A first-principles quasiparticle approach to the electronic excitation energies in crystals and at surfaces is described. The quasiparticle energies are calculated within the GW approximation for comparison with photoemission and other spectroscopic experiments. Applications of the method to bulk semiconductors and the Si(111)2[times]l, Ge(111)2[times]l. and H/Si(III) surfaces are presented. In both cases, significant self-energy corrections arising from many-electron effects to the excitation energies are found. Using atomic positions from total energy minimization, the calculated excitation energies explain quantitatively the experimental spectra. This approach thus provides an ab initio means for analyzing and predicting results from spectroscopic probes.

Energy Technology Data Exchange (ETDEWEB)

The preliminary design of a far-infrared free-electron laser with a Coaxial Hybrid Iron (CHI) wiggler is presented. The CHI wiggler consists of a central rod and outer ring of alternating ferrite and dielectric spacers. A periodic wiggler field is produced when the CHI structure is immersed in an axial magnetic field. The design under investigation makes use of 1A, 1MV annular electron beam interacting with the TE{sub 01} coaxial waveguide mode at approximately 1 THz ({lambda} = 300 {mu}m). The nominal wiggler period is 0.5 cm and the inner and outer waveguide radii are 0.4 and 0.8 cm, respectively. An axial guide field of 5-10 kG is used. The device performance is modeled with slow-time-scale nonlinear code. Self fields and axial velocity spread are included in the model. Theoretical results will be presented.

International Nuclear Information System (INIS)

We have performed ab initio calculations on a wide range of small molecules, demonstrating the accuracy and flexibility of an alternative method for calculating the electronic structure of molecules, solids, and surfaces. It is based on the local-density approximation (LDA) for exchange and correlation and the nonlinear augmented-plane-wave method. Very accurate atomic forces are obtained directly. This allows for implementation of Car-Parrinello-like techniques to determine simultaneously the self-consistent electron wave functions and the equilibrium atomic positions within an iterative scheme. We find excellent agreement with the best existing LDA-based calculations and remarkable agreement with experiment for the equilibrium geometries, vibrational frequencies, and dipole moments of a wide variety of molecules, including strongly bound homopolar and polar molecules, hydrogen-bound and ...

International Nuclear Information System (INIS)

Thienyl oxazoles and thienyl isoxazoles, are composite molecules having two subsystems thiophene and oxazole molecules connected together by a single bond that they have 13 isomers. They are potential candidates for many kinds of applications such as OLED and nonlinear optical materials. Initially equilibrium geometries of title compounds have been obtained without any restriction using density functional theory with 6-311++g(2d,p) basis set. We obtained structural parameters, dipole moment and electronic energy. At the second stage, we have calculated some electronic and nonlinear optical properties such as HOMO and LUMO energies, polarizability, anisotropic polarizability and hyper polarizability using same level of theory.

International Nuclear Information System (INIS)

A one-nanometer scale transmission electron microscope electron probe X-ray microanalysis characterization of as-deposited and annealed aluminum--11.5 at.% zirconium multilayer samples in cross-section synthesized by magnetron sputtering is reported on here. Composition line profiles were acquired across Zr layers in as-deposited material and samples isochronally annealed in a differential scanning calorimeter to temperatures of 290 C and 485 C. A spatial resolution of approximately 1.5 to 2.0 nm was achieved in these experiments and will be improved by deconvolution of the instrumental electron probe function from the data. The as-deposited structure consisted of crystalline Al and Zr layers with thin amorphous layers at the Al/Zr interfaces. The amorphous interface layers increased in thickness upon annealing to 290 C. Additionally, at 290 C a metastable cubic alloy forms at the Zr deposited on Al ...

International Nuclear Information System (INIS)

Focused ion beam (FIB) milling is a powerful and versatile tool for the maskless fabrication of structures and devices at micro- and nanometer scales. The approach is based on the milling and deposition capabilities of a focused ion beam, where the latter is achieved by ion-beam-assisted decomposition of a metalorganic gas precursor of the specific material that has to be deposited. The combination of FIB and scanning electron microscopy in the same unit (so-called dual-beam unit) further expands the capabilities of the approach by the possibility of performing electron-beam-assisted deposition and inspection. Permalloy nanowires with electrical contacts patterned by FIB-Pt deposition were prepared in the dual-beam unit. Various types of notches to pin magnetic domain walls were additionally fabricated by means of FIB. The fabrication parameters for a structural modification of the Permalloy ...

British Library Electronic Table of Contents (United Kingdom)

Methods of X-ray diffraction and transmission electron microscopy were used to study the microstructure of dispersion-strengthened Cu-Al2O3 nanocomposites obtained by the method of simultaneous deposition of Cu and Al2O3 from the vapor phase. The effect of the size of particles of the oxide (Al2O3) and of their content on the electrical resistance of the composite has been considered. The results obtained make it possible to suppose that the main structural factor that determines the electrical resistance of the composite are nanodispersed particles of Al2O3 with a size of less than 20 nm.

Energy Technology Data Exchange (ETDEWEB)

The level structure of the doubly-odd /sup 242/Am nucleus was investigated by means of thermal-neutron-capture gamma-ray and conversion electron spectroscopy. Pair, curved-crystal, and ..beta.. spectrometers were used. The data from these measurements, combined with previous direct reaction results, permit us to establish a detailed level scheme including six new well-developed bands. Our experimental results are interpreted in the framework of the Nilsson model. Precise Gallagher-Moszkowski splittings and Newby odd-even shifts extracted from the data are compared with theoretical calculations.

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Most of the investigations have a theoretical sustenance based on molecular simulation. The area of application of molecular simulation is very wide, in the Materials Technology Department assigned to the Applied Sciences Management have been treated problems about metallic nano structures, glasses, interfaces, and molecules, to sustain and to explain some of the experimental results. Energy calculations are carried out to determine minimum energy structures, for later on to carry out calculations of some of their properties; as well as the images simulation of Electron microscopy and X-ray diffraction. (Author)

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The magnetic and electronic properties of non-Fermi liquid UCu{sub 4Pd} depend on annealing conditions. Local structural changes due to this annealing are reported from UL{sub III}- and Pd K-edge x-ray absorption fine-structure measurements. In particular, annealing decreases the fraction of Pd atoms on nominally Cu 16e sites and the U-Cu pair-distance distribution width. This study provides quantitative information on the amount of disorder in UCu{sub 4Pd} and allows an assessment of its possible importance to the observed non-Fermi liquid behavior.

International Nuclear Information System (INIS)

The existence of characteristic longitudinal optical and transverse optical phonons of cubic ZnO in ZnO nano-tetrapods is determined by Raman spectroscopy and first-principles calculations. Stacking sequence change at the boundary of the core and legs is also identified by high-resolution transmission electron microscopy. Based on this experimental and theoretical evidence, we demonstrate that the lattice structure of ZnO nano-tetrapods is hierarchical with a zinc blende core connecting to four wurtzite legs. Furthermore, we establish the atomic configuration and propose a formation mechanism induced by Laplace pressure in the initial growth stage of ZnO nano-tetrapods.

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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 ...

International Nuclear Information System (INIS)

The optical properties of uranium monochalcogenides and monopnictides are discussed in terms of their electronic structure. A comparison is made with corresponding rare earth compounds. It is shown that there are close similarities to mixed valence CeN. the results support the occurrence of a dip in the density of d states near Esub(F), where the f density of states has its maximum. Empirical energy level schemes are derived which are found to agree with the existing information from XPS measurements and recent theories. (orig.).

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The study by impedance and photoelectrochemical measurements of passive films formed on an AISI 304 type stainless steel shows that important parameters of the electronic structure of these films are modified under ..cap alpha.. irradiation, namely: width of the space charge region, donors concentration and diffusion length for minority carriers. The consequences of ..cap alpha.. irradiation on localized corrosion processes are discussed.

CERN Document Server

The paper describes design and practical realization of an internal communication layer referred to as the Internal Interface (II). The system was realized for the RFC Muon Trigger of the CMS experiment. Fully automatic implementation of the communication layer is realized in the FPGA chips and in the control software. The methodology of implementation was presented in the description form of the interface structure from the sides of hardware and software. The examples of the communication layer realizations were given for the RFC Muon Trigger.

International Nuclear Information System (INIS)

We have performed precision measurements in a magneto-optical trap of the 7P1/2 hyperfine structure of the isotopes 209-210Fr. The ratio of these hyperfine constants to the previously measured 7S1/2 ground state values reveals a significant hyperfine anomaly. This anomaly results from the different radial dependence of the electron density in the two atomic levels. The measurements are sensitive to changes in the radial distribution of the neutron magnetism.

International Nuclear Information System (INIS)

In this thesis the results are described of an investigation into the radiationless transfer of electronic excitation energies in various Eu"3"+ and Tb"3"+ compounds, which show structural peculiarities in the rare-earth sublattice. These peculiarities are an one-dimensional sublattice as well as two different crystallographic locations for the rare-earth ion. 154 refs.; 43 figs.; 12 tabs.

International Nuclear Information System (INIS)

Present-day requirements for radiotherapy equipment are considered. The recently developed linacs of LUE-5, LUE-25, LUE-15MM models, as well as a newly designed unified series of medical linacs of LUER-5M, LUER-20M, LUER-40M models are described in brief. The main scientific and technical problems that were solved during their construction, namely, development of accelerating structures, a radiation head, dosimetry equipment, a programming unit, a magnetic mirror etc. are described.

International Nuclear Information System (INIS)

Within the tight binding framework, a study is made of how the disorder affects the electronic properties of A-15 compounds. In particular it is shown that for compounds of two transition metals in the A-15 structure, the vacancy formation affects the density of states only in the low energy region or in the high energy region, in opposition with the isolated chain model of Labbe and Friedel. It is concluded that interchain interactions are important. (U.K.).

International Nuclear Information System (INIS)

The design characteristic of the autocontrol technique of the combined centrifuge is introduced. Digital technique, vary structure control and interface technique, graphical display techniques, digital communication technique as well as electronic technique are applied in the course of research. Automation in the operation of large scale combined centrifuges and the course of combined test has been realized and it can coordinate with other systems of status monitoring, data collecting and centrifugal force-aerodynamic force matched load automatically

International Nuclear Information System (INIS)

The applicability of Broyden's second method for accelerating the convergence of self-consistent electronic-structure calculations based on the linearized augmented-plane-wave method is discussed in terms of a W(001) surface calculation. It is found that its use results in a significant improvement in the convergence of the calculation, and based on this it is concluded that its use should increase the size of the systems for which such calculations are feasible.

Energy Technology Data Exchange (ETDEWEB)

One of the most challenging topics in the area of organic electronic devices is the growth of transparent electrodes onto flexible polymeric substrates that will be characterized by enhanced conductivity in combination with high optical transparency. An essential aspect for these materials is their synthesis and/or microstructure which define the transparency, the stability and the interfacial chemistry which in turn determine the performance and stability of the organic electronic devices, such as organic light emitting diodes, organic photovoltaics, etc. In this work, we will discuss the latest advances in the growth of organic (e.g. PEDOT:PSS) and inorganic (e.g. zinc oxide-ZnO, indium tin oxide-ITO) conductive materials and their deposition onto flexible polymeric substrates. We will compare the optical, structural, nano-mechanical and nano-topographical properties of the inorganic and organic materials and we ...

Science.gov (United States)

Hybrid density functionals, which replaces a fraction of a density functional theory exchange with exact Hartree-Fock (HF) exchange, have been used to study the structural, magnetic, and electronic properties of ?-Pu. The fractions of exact Hartree-Fock exchange used were 25%, 40%, and 55%. Compared to the pure PBE functional, the lattice constants expanded with respect to the experimental value when the PBE-HF hybrid functionals were applied. For pure PBE and hybrids functionals with HF exchange amounts of 25% and 40%, the ground state structure was anti-ferromagnetic, while for 55% HF contribution the ground state was non-magnetic. The 5f electrons tend to exhibit slight delocalization or itinerancy for the pure PBE functional and well-defined localization for the hybrid functionals, with the degree of 5f electron localization increasing with the amount of HF exchange. Overall, ...

International Nuclear Information System (INIS)

Hybrid density functionals, which replace a fraction of density functional theory (DFT) exchange with exact Hartree-Fock (HF) exchange, have been used to study the structural, magnetic, and electronic properties of #delta#-Pu. The fraction of exact Hartree-Fock exchange used were 25%, 40%, and 55%. Compared to the pure PBE functional, the lattice constants expanded with respect to the experimental value when the PBE-HF hybrid functionals were applied. For pure PBE and hybrid functionals with HF exchanges amounts of 25% and 40%, the ground state structure was anti-ferromagnetic, while for 55% HF contribution the ground state was non-magnetic. The 5f electrons tend to exhibit slight delocalization of itinerancy for the pure PBE functional and well-defined localization for the hybrid functionals, with the degree of 5f electron localization increasing with the amount of HF exchange. ...

Science.gov (United States)

Charge flow and valence/d-band behavior in ion-beam-mixed (IBM) Pd1-xAgx (x = 0.5-0.9) alloys have been studied by X-ray photoemission measurement of the valence bands and of core-level binding energy shifts and X-ray absorption near-edge structure. We correlated the observed Ag 3d5/2 core-level shifts in these IBM alloys, relative to the elemental Ag, with the White Line area changes at the Pd and Ag L3-edge to investigate the charge redistribution at the Ag site. The results indicate that there is a decrease in sp-like conduction electron and a negligible change in the number of d-electrons at the Ag site upon alloying. These results are in line with our previous results in which Pd gains d-charges and loses sp-type charges. This electron redistribution due to hybridization in the alloy leads small net charge transfer from the Ag site to the Pd site in accordance with electronegativity predictions. ...

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The formation, migration and agglomeration in silicon of fluorine-vacancy complexes have been monitored by single-detector Doppler broadening spectroscopy. After electronics engineers found that fluorine ion implantation effectively eliminated the transient-enhanced diffusion of dopants in the creation of ultra-shallow junctions, a vital step in the further miniaturization of device structures, positron beams have played a pivotal role in providing an insight into the mechanisms underlying this phenomenon, being able to detect FV complexes in implanted and annealed samples. Secondary Ion Mass Spectrometry has provided complementary information on fluorine concentrations so that the nature of the F{sub m}V{sub n} complexes can be further assessed. New results on Si and SiGe structures are presented.

British Library Electronic Table of Contents (United Kingdom)

We present structure calculations of neutral and singly ionized Mg clusters of up to 30 atoms, as well as Na clusters of up to 10 atoms. The calculations have been performed using density functional theory (DFT) within the local (spin-)density approximation, ion cores are described by pseudopotentials. We have utilized a new algorithm for solving the Kohn-Sham equations that is formulated entirely in coordinate space and, thus, permits straightforward control of the spatial resolution. Our numerical method is particularly suitable for modern parallel computer architectures; we have thus been able to combine an unrestricted simulated annealing procedure with electronic structure calculations of high spatial resolution, corresponding to a plane-wave cutoff of 954 eV for Mg. We report the geo...

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)

We explore a novel phenomenon of focused ion beam (FIB) induced bending of carbon nanopillars or cantilever structures. The bending occurs towards the ion beam during scanning. The explanation of this bending has been sought on the basis of a model which considers temperature rise and gradients caused by the impinging ion beam. The process is controllable and reversible, which makes it highly suitable for in situ manipulation to make desired 3D shapes by the piecewise bending of the nanopillars and cantilever structures during their fabrication using electron beam or FIB chemical vapor deposition (EB-CVD or FIB-CVD). Its usefulness in the fabrication of nanosize mechanical components has been demonstrated by making a branch structure from a single cantilever.

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International Nuclear Information System (INIS)

Field emitter devices are being developed for the gigatron, a high-efficiency, high frequency and high power microwave source. One approach being investigated is porous silicon, where a dense matrix of nanoscopic pores are galvanically etched into a silicon surface. In the present paper pore morphologies were used to characterize these materials. Using of Scanning Electron Microscope (SEM) and Transmission Electron Microscope (TEM) images of both N-type and P-type porous layers, it is found that pores propagate along the <100> crystallographic direction, perpendicular to the surface of (100) silicon. Distinct morphologies were observed systematically near the surface, in the main bulk and near the bottom of N-type (100) silicon lift-off samples. It is seen that the pores are not cylindrical but exhibit more or less approximately square cross sections. X-ray diffraction spectra and electron diffraction patterns ...

Energy Technology Data Exchange (ETDEWEB)

Two novel organic n-type semiconductors are investigated due to their function as electron acceptor for applications in organic electronic devices to widen the knowledge of how molecule structure influences the excitation processes in organic electronics. Bispyrenylfullerene and Octadecyl-Capronacidesterfullerene are C{sub 60} derivates with sidechains more featured compared to the commonly used[6,6] phenyl-C{sub 61}-butyric acid methyl ester (PCBM). In bulk heterojunction devices regioregular poly(3-hexylthiophene) (P3HT) was used as donor. The materials, pristine and in blend, were studied in view of light absorption, their quenching abilities of the P3HT photoluminescence as well as excited states. Furthermore, the spin state of the excited states was determined by light-induced electron spin resonance. Combining these complimentary experimental techniques, we obtained ...

Energy Technology Data Exchange (ETDEWEB)

We demonstrate tuning of Schottky energy barriers in organic electronic devices by utilizing chemically tailored electrodes. The Schottky energy barrier of Ag on poly[2-methoxy], 5-(2{prime}-ethyl-hexyloxy)- 1,4-phenylene was tuned over a range of more than 1 eV by using self-assembled monolayers (SAM{close_quote}s) to attach oriented dipole layers to the Ag prior to device fabrication. Kelvin probe measurements were used to determine the effect of the SAM{close_quote}s on the Ag surface potential. {ital Ab} {ital initio} Hartree-Fock calculations of the molecular dipole moments successfully describe the surface potential changes. The chemically tailored electrodes were then incorporated in organic diode structures and changes in the metal/organic Schottky energy barriers were measured using an electroabsorption technique. These results demonstrate the use of self-assembled monolayers to control metal/organic interfacial ...

International Nuclear Information System (INIS)

The structural parameters of various Haegg phases (H or M_n_+_1AX_n phases) are studied experimentally by x-ray and electron spectroscopies, x-ray diffraction, and ab initio full potential as well as full mutiple scattering theoretical calculations. Experimentally it was found that the structure of all ternary compounds analyzed herein are relaxed. The values of the lattice parameters and relaxations obtained from ab initio calculations are in excellent agreement with those deduced from the analysis of the experimental data. The bonding scheme has been analyzed and the charge transfer between constituting atoms determined. It is demonstrated that the strength and electrical transport properties in these materials are principally governed by the metallic planes. For the solid solution (Ti_0_._5Nb_0_._5)_2AlC, the most salient result is that the basal planes are corrugated, which could explain the solid solution scattering ...

Energy Technology Data Exchange (ETDEWEB)

AlGaInP epitaxial layers grown at 690 {degree}C by atmospheric pressure organometallic vapor phase epitaxy are investigated by transmission electron microscopy. For the first time, compositionally modulated and ordered structures are simultaneously observed in AlGaInP alloys. The ordering is of the CuPt type with ordering along the {l brace}111{r brace} directions. The ordered regions appear as plate-like microdomains, while the composition modulation takes the form of a fine columnar constrast oriented along the growth direction. In addition, from the results of (001) plan-view diffraction contrast examination, the principal strain direction associated with the modulation structures is found to be perpendicular to the growth direction and lies in the surface plane. Thus, it is concluded that the spinodal decomposition is initiated and developed on the surface during the growth of the AlGaInP epitaxial layers and, finally, ...

International Nuclear Information System (INIS)

The thermodynamics of the Sr-Si system is of fundamental importance for the understanding of eutectic modification of Al-Si alloys. At the same time, strontium silicides have recently been found to have potential applications in electronic devices. Renewed research efforts have led to a re-evaluation of the phase equilibria in this system, resulting in the discovery of previously undetected stable intermetallic compounds. In this work, we investigate the finite temperature thermodynamic properties of the stable (and metastable) Sr-Si intermetallics. The vibrational properties of the intermetallic compounds are calculated within harmonic theory, with quasi-harmonic corrections to account for the effects of thermal expansion. The total free energies of the compounds are computed considering vibrational and electronic contributions, as well as weak anharmonic corrections. The ground state of the system is predicted and compared to previous ...

Energy Technology Data Exchange (ETDEWEB)

The use of n-alkanethiolate self-assembled monolayers on gold has blossomed in the past few years. These systems have functioned as models for common interfaces. Thiolate monolayers are ideal because they are easily modified before or after deposition. The works contained within this dissertation include interfacial characterization (inbred reflection absorption spectroscopy, ellipsometry, contact angle, scanning probe microscopy, and heterogeneous electron-transfer kinetics) and various modeling scenarios. The results of these characterizations present ground-breaking insights into the structure, function, and reproducible preparation of these monolayers. Surprisingly, three interfacial properties (electron-transfer, contact angle, and ellipsometry) were discovered to depend directly on the odd-even character of the monolayer components. Molecular modeling was utilized to investigate adlayer orientation, and suggests that ...

Energy Technology Data Exchange (ETDEWEB)

Research and development has been performed on photochromic materials expected to be used in ultra-high density recording, high resolution indication and photoswitches. With regard to molecular orientation in the ternary system mixed LB film, the result of structural analysis by XPM spectrum revealed that the acceptor constituent in the LB film is so structured that it is separated and laminated with two other constituents, and that the sensitizer constituent and the donor constituent are not recognized of being separated definitely. Regarding the electron movement reaction in the solid phase system, a photo-current measuring experiment was carried out on the laminated film which is vacuum-deposited with the ternary system comprising of the donor, sensitizer, and acceptor. It was concluded that the observed photo-current reflects the electron movement reaction in the solid phase as it is. For the ...

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 are similar in appearance to that of the ...

International Nuclear Information System (INIS)

Small-angle X-ray scattering method recognised to be very useful in the studies of structural problems of materials in homogeneous in nanoscale. Studies by small-angle X-ray scattering on the Al-Ag alloys are presented. The size distributions of spherical Guinier-Person zones were calculated using Vonk's and Glatter's methods. Small-angle X-ray scattering studies were performed on Al-5.0 at.%Ag alloy containing Guinier-Preson zones in the #eta#-state. For this alloy one can assume that scattering particles are of spherical shape, have uniform electron density and scatter independently. Moreover, the size distributions were calculated for Al-1.6 at.%Ag alloy containing Guinier-Preston zones in #epsilon#-state (scattering particles with not uniform electron density). Both, Vonk's and Glatter's, methods gave similar size distributions. Profiles of size distributions for Guinier-Preston zones in #epsilon#-state are more complex ...

Energy Technology Data Exchange (ETDEWEB)

Multilayer mirrors for the extreme ultraviolet (EUV) are keyelements for numerous applications of coherent EUV sources such as newtabletop lasers and free-electron lasers. However the field ofapplications is limited by the radiation and thermal stability of themultilayers. Taking into account the growing power of EUV sources thestability of the optics becomes crucial. To overcome this problem it isnecessary to study the degradation of multilayers and try to increasetheir temporal and thermal stability. In this paper we report the resultsof detailed study of structural changes in Sc/Simultilayers when exposedto intense EUV laser pulses. Various types of surface damage such asmelting, boiling, shockwave creation and ablation were observed asirradiation fluencies increase. Cross-sectional TEM study revealed thatthe layer structure was completely destroyed in the upper part ofmultilayer, but still survived below. The layers ...

International Nuclear Information System (INIS)

High aspect ratio sub-#mu#m periodic structures fabricated by focused ion beam (FIB) lithography have been characterised by Rutherford backscattering spectrometry (RBS) using the macrochannelling technique. The technique overcomes the limitations of complementary techniques such as scanning electron microscopy (SEM) and atomic force microscopy (AFM), which can provide images with sub-#mu#m resolution of just the surface features and not of the deep sub-surface structures, without destructive cross sectioning of the sample. Here RBS macrochannelling with a 2 MeV He"+ ion beam is used to analyse a diffraction grating fabricated by FIB milling an array of 100 nm wide trenches in a 300 nm thick Ag film on a Si substrate. Using the surface structure imaged by SEM and AFM as a starting point, a numerical model for the RBS spectrum from the grating is fitted to the experimental spectrum as a function of the ...

Energy Technology Data Exchange (ETDEWEB)

A high power (200KV), intense current density, low emittance (71mmmrad), high brightness (8x10{sup 10}A/m rad) electron beam was generated in the 10cm long, high-voltage-resistive multi-gap hollow cathode pseudospark chamber filled with 15pa nitrogen and driven by an improved pulse line accelerator. The beam was ejected with the 1mm diameter, the 2.2KA beam current, and the 400ns pulse length, and could propagated 20cm in the drift tube. At a distance of 5cm from the anode it penetrated consecutively an acid-sensitive discoloring film and a 0.05mm-thick copper foil both stuck closely, left 0.6mm and 0.3mm holes on them, respectively. That 10 shots on an acid-sensitive film produced a hole of 1.6mm at 7cm downstream of anode showed its good repeatability. After 60 shots the pseudospark discharge chamber was disassembled and observed that almost no destructive damage traces left on the surfaces of its various electrodes and insulators. But on almost all the surfaces ...

Science.gov (United States)

Basic research of the structure and electronic properties of a-Si:H is reported with particular emphasis on the role of defects. The main findings are as follows: (1) low defect density material can be deposited at a high rate using SiH/sub 4/ diluted in He or Ne. Using Ar or Kr results in a high defect density and columnar material; (2) an electrical bias during deposition modifies the band gap, hydrogen concentration and structure; (3) the clustering of hydrogen in the regions between the columns is confirmed; (4) hydrogen diffusion is observed by NMR; (5) the oxidation of an a-Si:H surface results in approx. 3 x 10/sup 11/ cm/sup -2/ dangling bonds at the interface; (6) auger recombination of photoexcited carriers is a significant non-radiative mechanism at low temperatures; (7) non-radiative recombination by diffusion and capture at dangling bonds is observed at temperatures above 50 to 100/sup 0/K; (8) the defect ...

International Nuclear Information System (INIS)

A next generation e"+-e"- linear collider in the TeV range can be converted into a #gamma#-#gamma# collider by converting it to e"--e"- operation and then generating #gamma#-rays via Compton backscattering with optical beams. This provides unique access to some areas of fundamental physics as well as highly desirable redundancy to the collisions. The required optical beam (with a wavelength of about 1 micron) must have very high peak power, (about 1 TW) as well as average power (about 10 kW). To achieve a 1 : 1 conversion from an electron to #gamma#-quantum, each micropulse must contain about one Joule and must be about one picosecond long, the micropulse peak power being about one Terawatt. To match the electron beam pulse structure, a macropulse consists of a sequence of about one hundred micropulses separated by about one nanosecond, and the macropulses am repeated at a rate of about 100 Hz. Thus, the time average power ...

International Nuclear Information System (INIS)

A new study on the pressure-induced phase transitions of TiO_2 has been performed using all-electron density-functional theory based computations with the projector augmented wave and the linearized augmented plane wave methods considering five experimentally observed structures. The static results yield a picture that is consistent with experiments, i.e., phase transitions with pressure are predicted as rutile #-># monoclinic baddeleyite (MI) #-># orthorhombic I (OI) #-># cotunnite (OII) on compression, and OII #-># OI #-># MI #-># columbite (TiO_2II) on decompression. The elasticities of these five polymorphs are compared. Except for the baddeleyite structure, which is considerably softer than the other polymorphs, all phases show a zero pressure bulk modulus in the range of 200-240 GPa, consistent with compression results and the single crystal elastic constant; on the basis of these results we can say ...

Energy Technology Data Exchange (ETDEWEB)

A study has been made of the passive film remaining over pits on stainless steel using a high resolution transmission electron microscope. Type 305 stainless steel was passivated in a borate buffer solution and pitted in ferric chloride. Passive films formed at 0.2 V relative to a saturated calomel electrode were found to be amorphous. Films formed at higher potentials showed only broad diffraction rings. The passive film was found to cover a remnant lacy structure formed over pits passivated at 0.8 V. The metallic strands of the lace were roughly hemitubular in shape with the curved surface facing the center of the pit.

British Library Electronic Table of Contents (United Kingdom)

Antibacterial activity of Transition metals (Mn, Co) doped ZnO nanopowders prepared by a DC thermal plasma method against Escherichia coli and Staphylococcus aureus are investigated. The phase and morphology studies have been carried out by X-ray diffraction, scanning electron microscopy (SEM) and transmission electron microscopy (TEM) respectively. All the samples of the present investigation are found to have hexagonal wurtzite structure and crystallite sizes are found to vary from 25nm to 30nm. Our bacteriological study showed the enhanced antibacterial activity of transition metals doped ZnO nanoparticles than undoped ZnO indicating the great potential of ZnO nanoparticles in relevant clinical and biomedical applications.

International Nuclear Information System (INIS)

We have studied the ion-beam synthesis of GaSb nanocrystals in Si by high-fluence '' hot '' implantation of Sb and Ga ions followed by thermal annealing. The Rutherford backscattering, transmission electron microscopy/transmission electron diffraction, Raman spectroscopy and photoluminescence were used to characterize the implanted layers. It was found that the nanocrystal size increases from 5 to 60 nm in the samples annealed at 900"oC up to 20-90 nm in those annealed at 1100"oC. For the samples annealed at 900"oC a broad band in the region of 0.75-1.05 eV is registered in the photoluminescence spectra. The nature of this photoluminescence band is discussed. (author)

Energy Technology Data Exchange (ETDEWEB)

The potential use of uranium in the field of catalysis is presented in the first part of this paper. Numerous applications of uranium binary oxides, as well as mixed oxides, are reviewed with a special emphasis on the role of U-Sb-O catalysts in selective oxidation (and ammoxidation) processes. Attempts are made to correlate the electronic structure of uranium, and especially the role that 5f electrons play in bonding, with its promising catalytic properties. In the second part, new data are given for uranium-bismuth mixed oxides in the catalytic oxidation of CO by O/sub 2/. Kinetic tests performed in a flow microreactor allow a mechanism to be proposed that involves the direct participation of lattice oxygen of the catalyst in the chemical process (redox mechanism). The high activity can be related to the ability of uranium to change reversibly its oxidation state.

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 ...

British Library Electronic Table of Contents (United Kingdom)

Modifications of the structure and mechanical properties in LiF crystals irradiated with MeV-energy Au ions have been studied using nanoindentation, atomic force microscopy and optical spectroscopy. The nanostructuring of crystals under a high-fluence irradiation (above 1013 ions/cm2)?was?observed. Nanoindentation tests show a strong ion-induced increase of hardness (up?to 150?200%), which is related to the high volume concentration of complex color centers, defect aggregates, dislocation loops and grain boundaries acting as strong barriers for dislocations. From the?depth profiling of the hardness and energy loss it follows that both nuclear and electronic stopping mechanisms of MeV Au ions contribute to the creation of damage and hardening. Whereas the electronic stopping is dominating i...

Energy Technology Data Exchange (ETDEWEB)

The microstructure of the layers produced by plasma nitriding austenitic stainless steel at different treatment temperatures (400 and 500 C) were studied by transmission electron microscopy (TEM) together with X-ray diffraction (XRD) and scanning electron microscopy (SEM). The results show that the microstructures were composed of 'expanded austenite' ({gamma}{sub N}) and {alpha}(ferrite)+CrN following plasma nitriding at lower and higher treatment temperatures, respectively. The former contains stacking faults and deformed twin substructures, while the latter is made up of colonies displaying a lamellar structure. Kurdjumov-Sachs or Nishiyama-Wassermann orientation relationships between the {alpha} and CrN layer were observed. (orig.)

International Nuclear Information System (INIS)

AISI 316L stainless steel was welded by the electron beam (EB) and laser techniques. Microstructural characteristics, hardness profile, creep rupture properties and creep damage of the welds were investigated. Fully austenitic microstructure was obtained in the two welds. The solidification structure of the welds consisted of the cellular and equiaxed dendrites. The creep rupture lives of the two welds were almost the same, and they were reduced by a factor of about two compared to the base metal. Moreover, the rupture elongation of the welds was lower than that of the base metal. Creep damage was observed in the ''parting'' region of the welds and in the heat-affected zone (HAZ), respectively. Final creep fracture occurred in the ''parting'' region of the welds. (orig.).

CERN Document Server

The hyperfine interactions at the uranium site in the antiferromagnetic USb2 compound were calculated within the density functional theory (DFT) employing the augmented plane wave plus local orbital (APW+lo) method. We investigated the dependence of the nuclear quadruple interactions to the magnetic structure in USb2 compound. The investigation were performed applying the so called band correlated LDA+U theory self consistently. The self consistent LDA+U calculations were gradually added to the performed generalized gradient approximation (GGA) including scalar relativistic spin orbit interactions in a second variation scheme. The result, which is in agreement with experiment, shows that the 5f-electrons have the tendency to be hybridized with the conduction electrons in the ferromagnetic uranium planes.

International Nuclear Information System (INIS)

The wavelength of the free electron laser (FEL) in Osaka University can be continuously varied in the range of 5.0-20.0 #mu#m. The FEL has a double-pulse structure, consisting of a train of macropulses of pulse duration 12 #mu#s. Each macropulse contains a train of 330 micropulses of pulse duration 5 ps. The tunability and picosecond pulses afford new medical and biological applications. However, a macropulse of long pulse duration leads to undesirable secondary effects. Precise control of the macropulse duration is essential for the high-precision applications of the FEL. An FEL pulse control system using acousto-optic modulators has been developed to investigate mechanical (shock-wave) effects of the FEL on living tissues. With this system, we have controlled photoinduced shock waves and determine the mechanism of interaction during FEL-induced tissue ablation.

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...

International Nuclear Information System (INIS)

Thin Pt, Pd, Pt_2Si, PtSi, Pd_2Si, Ni, Mo, W, Nb, Ti, V films deposited on Si single crystal were treated by using electron beam pulses of 60 ns duration in the 0.4-4 J/cm"2 energy density range. Irradiation of these structures produces at the same time many phases. Post-thermal annealing of the reacted layer induces the formation of a stable phase, the same obtained by only thermal treatment in a conventional furnace. A linear relationship between the energy density range and the lowest eutectic temperature of the compounds formed has been found. Further SEM observations seem to identify a liquid layer from which the phases are forming by subsequent fast cooling. (author).

British Library Electronic Table of Contents (United Kingdom)

The transformation mechanism of hexagonal delta phase from the disordered bcc gamma phase has not been reported before in the Zr-rich U-Zr alloy system. With the help of X-ray diffraction, transmission electron microscopy (TEM) and high-resolution TEM analyses it was shown that the gamma to delta conversion takes place by the lattice collapse mechanism of omega transformation. It was also ascertained that a higher aging temperature or time promotes the growth of all four variants of the delta phase within a parent gamma grain. In addition, ab initio electronic structure calculations showed that the bcc to hexagonal transformation, involving partial ordering of the parent bcc phase followed by (111) plane collapse, is energetically favorable.

British Library Electronic Table of Contents (United Kingdom)

A microanalytical characterization of cast magnesium alloys of eutectic origin based on the Mg?Al?Ca ternary matrix system has been carried out in order to investigate the influence of alloying elements on their microstructure as well as microchemistry-processing-microstructural relations using structure-sensitive techniques of electron microscopy, mechanical spectroscopy (internal friction), X-ray diffractometry, and advanced microanalytical methods including electron probe compositional analysis. Following the data obtained here there is direct correlation of microstructure with creep properties of the new experimental magnesium alloys. The creep and heat-induced properties of the multicomponent magnesium alloys containing low range of inexpensive additions of titanium (0.07?0.2%) or str...

International Nuclear Information System (INIS)

Concentration profiles of passive films formed on electrolytically anodized niobium and niobium-base alloys are obtained by Auger Electron Spectroscopy with simultaneous ion beam etching. The alloys investigated include 5Zr-Nb, 3Zr-10Ti-Nb, 2.5Zr-2W-Nb, and 1Zr-5Mo-5V-Nb. Experiments demonstrate that AES is among the most fascinating techniques for solving various characterization problems related to the structure and composition of the thin films formed by anodization. Data presented supports evidence that combined anodic and cathodic movements take place during film growth. 11 figures.

British Library Electronic Table of Contents (United Kingdom)

This paper presents results about the characterisation of the biomass fly ashes sourced from a thermal power plant and from a co-generation power plant located in Portugal, and the study of new cement formulations incorporated with the biomass fly ashes. The study includes a comparative analysis of the phase formation, setting and mechanical behaviour of the new cement-fly ash formulations based on these biomass fly ashes. Techniques such as X-ray diffraction (XRD), X-ray fluorescence spectroscopy (XRF), thermal gravimetric and differential thermal analysis (TG/DTA), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM) and environmental scanning electron spectroscopy (ESEM) were used to determine the structure and composition of the formulations. Fly ash F1 from the t...

Energy Technology Data Exchange (ETDEWEB)

Calculating work-function modifications for flat-lying conjugated molecules on extended metal surfaces using density functional theory (DFT) is an extremely resource intensive task. This prevents fast screening of new molecules for their potential to optimize metal work functions for good electron or hole injection in organic electronic devices. We present a semi-classical model, which avoids that problem. This is achieved by identifying the dominant processes occurring at the interface between metal and adsorbate in the pinning-regime, which are then parameterizing their description using band-structure DFT calculations for a small training set With the resulting interdependent equations at hand, only simple gas-phase calculations are needed to predict the work-function changes induced by new molecules. The model is tested for ten molecules on three different metal surfaces, where it shows excellent agreement with ...

International Nuclear Information System (INIS)

The Physikalisch-Technische Bundesanstalt (PTB), Germany's national metrology institute, developed an alignment strategy to specify elemental depth profiling in vertical sidewall layers on structured wafers. For this purpose, PTB's irradiation chamber for 200 mm and 300 mm silicon wafers was used to combine total-reflection X-ray fluorescence (TXRF) and grazing incidence XRF (GIXRF) techniques by employing monochromatized undulator radiation of the BESSY II electron storage ring. 3-D test structures were fabricated to develop an optimal alignment strategy allowing for depth profiling in such nanolayers. The test structures consisted of silicon bars with widths/spacings either in the ?m or in the nm range. In order to be able to differentiate the sidewalls more easily from the remainder of the structures, they were provided with an additional silicon nitride layer. Four ...

Energy Technology Data Exchange (ETDEWEB)

In this study, WO{sub 3} thin films were grown on glass substrates using an aqueous solution containing tungstate (NH{sub 4}){sub 2}WO{sub 4} 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 T{sub s} = 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({lambda}) and ...

CERN Document Server

We present structure calculations of neutral and singly ionized Mg clusters of up to 30 atoms, as well as Na clusters of up to 10 atoms. The calculations have been performed using density functional theory (DFT) within the local (spin-)density approximation, ion cores are described by pseudopotentials. We have utilized a new algorithm for solving the Kohn-Sham equations that is formulated entirely in coordinate space and, thus, permits straightforward control of the spatial resolution. Our numerical method is particularly suitable for modern parallel computer architectures; we have thus been able to combine an unrestricted simulated annealing procedure with electronic structure calculations of high spatial resolution, corresponding to a plane-wave cutoff of 954eV for Mg. We report the geometric structures of the resulting ground-state configurations and a few low-lying isomers. The energetics and ...

International Nuclear Information System (INIS)

Praseodymium-doped Bi_4Ti_3O_1_2 (BIT) with various compositions of dopant, Pr (x = 0.5, 0.6, 0.7, 0.8) in Bi_4_-_xPr_xTi_3O_1_2 (BPT) were synthesized using a low temperature wet chemical technique. Powders calcined at 800 deg. C exhibit a single phase polycrystalline perovskite bismuth-layered structure. Randomly oriented plate-like structures were observed under Scanning Electron Microscope (SEM). A small amount of Pr doping (x = 0.5) resulted in dramatically reduced of grain size from 2 #mu#m to less than 50 nm in which Pr plays the role as a grain growth inhibitor. However, by increasing the composition of Pr, bigger grain size of up to 1 #mu#m was observed for x = 0.8 that was caused by diffusion of Pr in the perovskite structure. Dielectric properties showed that dielectric permittivity decreased with the addition of x = 0.50, and increasing with further addition of Pr. Dissipation factor (tan ...

International Nuclear Information System (INIS)

The optical properties and microstructure of germanium (Ge) films, prepared by ion-assisted deposition (IAD) process, were investigated. The Ge films were deposited on sapphire and silicon substrates, with and without simultaneous Ar+ bombardment. Higher index films, with a refractive index 7.7% larger than that of the single crystalline Ge wafer, were obtained with the IAD process. The density of the IAD film could be 1.5% greater than that of the e-beam film. The results of the heat treatment indicated that the optical and structural properties of the IAD films were more stable. Ge nano-crystallites could be observed under high ion power density, which induced a crystalline structure in the Ge thin films. The average size of the nano-crystallites, as determined from both the X-ray diffraction data and the transmission electron microscopy images, showed that no systematic change had occurred. The results presented in this ...

International Nuclear Information System (INIS)

This paper presents the first results on formation and study of structure and properties of micro- and nanocomposite combined coatings. By means of modeling the deposition processes (deposition conditions, current density-discharge, plasma composition and density, voltage) we formed the three-layer nanocomposite coatings of Ti-Al-N/Ti-N/Al_2O_3. The coating composition, structure and properties were studied using physical and nuclear-physical methods. The Rutherford proton and helium ion backscattering, scanning electron microscopy with microanalysis, grazing incidence X-ray diffraction, as well as nanohardness tests (hardness) were used. Measurements of wear resistance and corrosion resistance in NaCl, HCl and H_2SO_4 solutions were also performed. For testing mechanical properties such characteristics of layered structures as hardness H, elastic modulus E: H"3/E"2 etc. were measured. It is ...