UK PubMed Central (United Kingdom)

Neonatal exposure to diethylstilbestrol (DES) can alter the structure of the testicular excurrent ducts in rats. We characterized these changes according to dose and time posttreatment and established...Full Text Available

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Economic and safe operation of nuclear power plants requires reliable steam turbines with high efficiencies. The progress in flow mechanics achieved over the past few years has allowed the use of powerful methods of flow calculation in developments of new blading with greatly enhanced efficiencies. Thanks to the latest manufacturing techniques, the newly developed blading systems can be produced at low cost. Next to progress in flow mechanics, also the broadbased use of advanced finite-element calculations resulted in a more thorough grasp of the many problems associated with structural mechanics assessment of steam turbine components. The theoretical methods have been supplemented by comprehensive efforts in fracture mechanics and experimental materials studies, thus helping to create a reliable knowledge base which will help to avoid the dreaded stress corrosion cracking phenomenon, in components of steam turbines. The ...

CERN Document Server

Full-Potential Electronic Structure Method

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A singular stress field can occur at the edge of the joint plane in a thermally or mechanically loaded material compound. This stress field was calculated analytically and was compared with the results from the finite element method. If one of the two partners consists of ceramic material, unstable crack spread starting from faults in this strongly stressed area can lead to failure. In linear elastic material, the behaviour of a crack is clearly described by the stress intensity factors. These can be calculated for a known stress distribution in the uncracked structure by the method of the weight function. The corresponding weight functions for surface cracks parallel to the boundary surface were determined with the aid of suitable reference load cases. The effect of the position of the crack in the compound and the elastic constants of the compound are discussed. For examples, the stress intensity factors for cracks in a ...

CERN Document Server

Aerial view of the depot zone of Bois des Serves.

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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.

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This study reports on the physical-chemical behaviour of swelling di-octahedral clays (smectites) and their interaction with aqueous solutions and bacteria (Shewanella putrefaciens). Experimental results are presented for compacted clays, hydrated under confined volume conditions, using a new type of reaction-cell (the 'wet-cell' of Warr and Hoffman, 2004) that was designed for in situ X-ray diffraction (XRD) measurement. For comparison, dispersed clay systems were studied using standard batch solutions subjected to varying degrees of agitation. The combination of time-dependent in situ XRD measurements with gravimetric measurements and calculated diffraction patterns using the CALCMIX software (Plancon and Drits, 1999) allowed to successful quantification of the dynamics of water uptake and storage. This analytical procedure combined with published water vapour adsorption data enabled determination of the abundance of ...

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For millions of people general noise and especially traffic noise are the main sources of environmental pollution. The increasingly stricter noise pollution abatement limiting values laid down by the law call for motor vehicle noise pollution abatement measures. Within the framework of today`s cost- and performance-oriented automobile and engine development developing engineers are required to reduce noise levels. The present state of the art is described and future possibilities of combustion engine structure-borne noise calculation and optimization are discussed from the point of view of K + P Computerunterstuetzte Strukturanalysen GmbH. (orig.) [Deutsch] Laerm allgemein und dabei speziell wiederum der Verkehrslaerm steht fuer Millionen von Menschen an allererster Stelle der persoenlichen Belastung durch die Umwelt. Zur Minderung der Laermbelastung werden vom Gesetzgeber immer schaerfere Grenzwerte vorgeschrieben, die dazu zwingen, Massnahmen ...

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High energy physics is a basic research domain with a well established European and international cooperation. Cooperation can be of different type depending on the size of the facilities involved (accelerators), on their financing, and on the type of experiments that use these facilities. The CERN, the European center for nuclear research, created in October 1954, is the best example of such a cooperation. This article examines first the juridical and scientifical structure of the CERN and the mode of organization of big experiments. Then, it presents the role of international committees in the establishment of a common scientific policy in Europe and in the rest of the world. Finally, the possible future evolution of the CERN towards a worldwide project is evoked. (J.S.)

International Nuclear Information System (INIS)

A cell calculation code SLAROM-UF has been developed for fast reactor analyses to produce effective cross sections with high accuracy in practical computing time, taking full advantage of fine and ultra-fine group calculation schemes. The fine group calculation covers the whole energy range in a maximum of 900-group structure. The structure is finer above 52.5 keV with a minimum lethargy width of 0.008. The ultra-fine group calculation solves the slowing down equation below 52.5 keV to treat resonance structures directly and precisely including resonance interference effects. Effective cross sections obtained in the two calculations are combined to produce effective cross sections over the entire energy range. Calculation accuracy and improvements from conventional 70-group cell ...

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The results of the creep performance studies at temperatures from 700-1000 C with welds of alloy 800 HT, the manual shielded metal arc welds made with Githerm 85 and Grini 209 filler metals, as well as the MIG pulsed arc welds made with the Nicrofer S 206 and Nicrofer S 5520 filler metals, proved to be in very good agreement with the calculated characteristic values published on VdTUeV sheet 434 in comparative assessments based on creep values valid for a service period of 10 000 hours. The MIG pulsed arc weld made with the Nicrofer S 5520 filler metal achieved by far the best results and strength values comparable to those of the base material, whereas the values of the other welds were corresponding to calculated strength values of the base material reduced by 20%. (orig./CB) [Deutsch] Die im Temperaturbereich von 700-1000 C an Alloy 800 HT und den Elektrodenhandschweissverbindungen mit den Schweisszusaetzen Gritherm 85 und Grini 209, sowie ...

International Nuclear Information System (INIS)

By the linear augmented plane wave method (APW) the energy zone of silver and technetium structure is calculated. The potential has been determined by means of superposition of atomic charge densities according to slater exchange method. Total and partial state densities have been calculated by the tetrahedron method. The APW-method convergence on the example of silver is studied, the comparison with the calculation results by the APW method and other data is carried out. The APW method high efficiency is pointed out. In dipole approximation the intensity distribution in L"3, M"5 N"3 technetium emission spectra is calculated.

International Nuclear Information System (INIS)

A theoretical study of structural and electronic properties of GeC, SnC and GeSn is presented using the full potential linearized augmented plane wave method. In this approach, the generalized gradient approximation was used for the exchange-correlation potential. Results are given for lattice constant, bulk modulus and its pressure derivative in both zinc-blende and rocksalt structures. Band structure, density of states and band gap pressure coefficients in zinc-blende structure are also given. The results are compared with previous calculations and with experimental measurements.

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

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In order to improve the capacity and service life of cathodes, the effect of carboxy-methyl cellulose, soot, silica gel and fibres was examined. Structural tests and electrical and electro-chemical measurements are used for this. The additives can affect crystallization in the manufacturing stage of the electrodes and can increase the storage capacity for water and the electronic conductivity. They act to stabilize the mass in cyclic operation. Soot additive has little effect on the properties of the electrode, but the other substances increase the service life or the use of the mass. (LU).

International Nuclear Information System (INIS)

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

International Nuclear Information System (INIS)

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

International Nuclear Information System (INIS)

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

International Nuclear Information System (INIS)

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

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The sedimentary geometry is determined by several types of stratigraphic surfaces: transgressive surfaces (TS), maximum flooding surfaces (MFS) and downward shift surfaces (DS). They are organized hierarchically into major and minor surfaces from the facies stacking-pattern. These surfaces which are observable on well logs and cores structure the sedimentary architecture and are, therefore, the best candidates to form major seismic reflectors. The well (logs and cores) to seismic (surface seismic) passage involves inherently a change of observation scale. That is from a high resolution sequence stratigraphy (metric to pluri-metric) to a sequence stratigraphy s.l. (decametric to pluri-decametric). This passage is composed of two phases. The first phase consists of the validation of density and sonic logs whose product corresponds to the acoustic impedance. The second phase allows for the modelling of the geological cross section of a field in a synthetic seismic ...

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.

International Nuclear Information System (INIS)

A computational procedure is proposed to perform uncertainty analysis for the calculation of the isotopic inventory and radiological quantities obtained as a linear function of it, due to uncertainties in the activation cross sections. The method is applied to determine the uncertainty of the calculated shallow burial index (SBI) from activated type 304 stainless steel (SS) in the most neutron-exposed zone of the HYLIFE-II vessel structure. Results are obtained by means of an element-by-element study. Some other types of steel are also investigated for comparison purposes. The SS304 is confirmed to be the most promising steel option. 16 refs., 2 tabs.

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This report presents the results of the BMBF-sponsored project Fundamentals and models for assessing the effect of climate changes on soil, plant development and the crops of an economically significant range of farm products. Its aim was to study, by means of the results obtained for winter wheat, the dependence of plant growth on temperature, radiation and water as well as nutrient supply for other economically important crop types. Building on this, process-oriented, climate-sensitive agricultural ecosystem models for winter rye, winter barley, sugar-beet and winter intercrops were developed, verified and, in some sites, validated. First scenario calculations served to demonstrate the climate sensitivity of these models. (orig./KW) [Deutsch] Im vorliegenden Bericht werden die Ergebnisse des BMBF - Vorhabens `Grundlagen und Modelle zur Abschaetzung von Klimaaenderungen auf den Boden, die Pflanzenentwicklung sowie den verwertbaren Ernteertrag ...

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High-strength, fully hardening steels are used in general for applications involving severe wear and frequently also additional cyclic stress. For the latter condition, the available information and experimental data for component dimensioning are insufficient. Work reported in the dissertation therefore was intended to establish experimental information showing the performance of the bainitic roller bearing steel 100Cr6 and deducing rules of applicability to components, of the fatigue strength data obtained with the specimens. Various models for calculating the fatigue strength are presented together with their application to the steel 100Cr6. The results show that the weakest link model is a good concept for fatigue strength calculation, taking into account multiaxial loading. (orig/CB) [Deutsch] Hochfeste durchhaertende Staehle unterliegen in der Regel hohen Verschleissbeanspruchungen und werden darueber hinaus oftmals zusaetzlich schwingend ...

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).

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Diagnostic systems make it possible to recognize incipient faults in good time and help to increase the availability of power stations. The thermal efficiency and the effective terminal output are didicated by a number of influences. Deviations from the expected status can be identified via continuous recording of the operating parameters and calculation of derived data. An improved efficiency and economical load distribution lead to considerable cost savings. (orig.) [Deutsch] Die Verarbeitung von Messwerten und Signalen ermoeglicht eine umfassende Beurteilung des Anlagenzustandes und die Erkennung sich anbahnender Veraenderungen. Stoerungen, Schaeden oder eine unwirtschaftliche Betriebsweise koennen fruehzeitig erkannt werden. Erhoehte Verfuegbarkeit, geringerer Brennstoffverbrauch und optimierte Lastaufteilung bringen Kostenvorteile. (orig.)

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Different experimental measurements (Theology, granulometry, XRD) were carried out in order to study the main properties of bentonite suspensions in presence of anionic additives at different concentrations. These additives are: Sodium Dodecyl Sulfate (SDS) as surfactant, a flexible polymer (Sodium Carboxy Methyl Cellulose, CMC) and a semi-rigid polymer (Xanthan gum). It has been shown that the structural nature of anionic additive influences directly the mixtures viscoelastic and flow behavior. The steric effect of the surfactant modifies the Face-Edge interactions and yields changes of the mixtures rheological behavior at low deformation rates. Polymers act by coating each clay particle and prevent their agglomeration. Therefore, bentonite has no direct effect on the rheological behavior of the mixtures: the additives are responsible for the mechanisms of de-structuration and structure reorganization as well as the ...

International Nuclear Information System (INIS)

Energy band diagrams of LaCuOCh (Ch = S, Se and Te) were calculated by a full-potential linearized augmented plane-wave method. The calculations, based on the local density approximation with/without an on-site Coulomb repulsion parameter, were to examine the energy levels of La 4f states. The results of the calculations showed that the on-site correlation parameter is necessary for evaluating the energy levels of La 4f states appropriately. The calculations for LaCuOCh with the on-site correlation parameter revealed that LaCuOS and LaCuOSe have almost the same energy band structure with a direct allowed-type band gap, while LaCuOTe has significantly different conduction band structure that exhibits an indirect-type band gap. This difference in electronic structure between LaCuOCh (Ch = S, Se and Te) is consistent with the observed optical ...

International Nuclear Information System (INIS)

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

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The transversus perinei profundus muscle is a well known structure in found anatomical textbook. Fibres of this muscle are believed to form the so-called external urethral sphincter (musculus sphincter urethrae). Recently histomorphologic investigations have shown that there is no muscular connection between the musculus sphincter urethrae (external sphincter) and the muscle system of the pelvic floor. Furthermore, the external sphincter was found to be divided into parts: The transversely striated part (musculus sphincter urethrae transversostriatus) and the smooth part (musculus sphincter urethrae glaber). Similar to histomorphologic investigations, contrast-enhanced MR imaging has shown the musculus sphincter urethrae to be surrounded by fatty and connective tissue only. Neither in MRI nor in anatomical slices can any connection between the urethral sphincter and the muscle system of the pelvic floor be found. Thus, on the basis of the results presented in this ...

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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.

International Nuclear Information System (INIS)

The electronic structures of the set of molecular clusters of dielectric oxide crystals AWO4 (A = Pb, Cd, Zn), the sizes of which increase sequentially are ab-initio calculated by the Restricted Hartree-Fock (RHF) method. The results of calculations of molecular orbitals and energy dependences of partial densities of electronic states of different clusters are compared each to other and to experimental data. It is found that calculated electronic structures of the tungstate groups and cations which are surrounded in cluster by certain number of the nearest neighbor atoms of the crystals quite well represent the experimentally obtained value of the forbidden gap of corresponding AWO4 crystal. (authors)

International Nuclear Information System (INIS)

The electronic structures of BaSnO_3, BaSbO_3, and BaPbO_3, calculated using an extended general-potential linearized augmented-plane-wave method, are reported. The electronic structures of BaSnO_3 and its 6s analog BaPbO_3 are found to be very different, explaining the absence of superconductivity in the Ba(Sn,Sb)O_3 system. These differences are explained by a combination of the relativistic lowering of the 6s states and ion-size effects. Muffin-tin-approximation augmented-plane-wave calculations for BaSnO_3 are also reported and the utility of the muffin-tin approximation for this and similar materials is discussed in terms of the differences between the two sets of calculations.

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Radon ({sup 222}Rn) is a naturally occurring radioactive gas and can be used as a tracer in hydrogeologic studies. Radon concentration measurements have been achieved in ground-air and in groundwater by means of nuclear track detectors to estimate long-term variations. Continuous measurements have been conducted using an electronic automatic probe, to evaluate short-term variations. The results obtained from bore-holes show a good correlation between the aquifer`s structural characteristics and the radon concentrations. The continuous measurements specify rainfall influence. (author). 10 refs., 7 figs., 2 tabs.

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Petrographical analysis is a microscopical analytical tool which allows definition of the exact nature of the components of different concrete mixes, as well as definition of internal structures and alteration processes. In order to improve the precision and the swiftness of the petrographical analysis, an automated image analysis system has been developed. In the next stage of this study, which consisted in the testing of new concrete mixes containing fluidised bed ashes, petrography has been used, not only to identify the nature of the mix components, but also assess the behaviour of these new concrete mixes when exposed to aggressive conditions.

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The study of passive films formed on a nickel base alloy type Inconel 600 is performed by capacitance measurements (Mott-Schottky approach). This research is supported by the passivation study of the alloying elements Ni, Cr, Fe and high purity alloys Ni-Cr, Ni-Fe, Ni-Cr-Fe. The results obtained show that the capacitive behaviour of the Inconel 600 in the passive state is similar to that on a p-n heterojunction to which a barrier zone of nickel oxide is added. The individual or combined action of alloying elements on the development of this kind of electronic structure is discussed. (authors). 5 refs., 6 figs.

International Nuclear Information System (INIS)

A cell calculation code SLAROM-UF was developed to improve calculation accuracy of effective cross sections for various fast reactor types. SLAROM-UF has a capability to calculate effective cross sections in ultra fine groups of about 100,000 below 50keV and in fine groups above the energy (maximum 900 groups). Resonance interaction among the fuel, the coolant, and the structure materials can be treated accurately even in a heterogeneous cell structure. Temperature can be set up freely in a cell by the ultra fine group calculation. Improvement in nuclear characteristics was observed in the analysis of JUPITER critical experiment, as 0.1% for criticality, 4% for sodium void reactivity, several % for radial reaction rate distribution, when SLAROM-UF was used instead of the typical cell calculation code. The effect of the ultra fine group ...

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No abstract prepared.

Energy Technology Data Exchange (ETDEWEB)

Short communication

International Nuclear Information System (INIS)

A self-consistent pseudopotential method together with a mixed-basis set of plane waves and Gaussian orbitals are used to determine the electronic structure of the (001) surface of molybdenum. The pseudopotential is derived from a self-consistent calculation of the atomic levels and wave functions, and is tested for bulk molybdenum. The resulting bulk band structure and density of states are compared with existing augmented-plane-wave APW calculations. The same potential is applied to investigate the electronic structure of an uncontracted Mo (001) surface. A complete analysis of the surface states is given in terms of their distribution in the two-dimensional surface Brillouin zone, charge-density distribution, and the local density of states. The results are in very good agreement with recent photoemission measurements.

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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}.

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...

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For a simplicial manifold we construct the differential geometry structure and use it to investigate linear connections, metric and gravity. We discuss and compare three main approaches and calculate the resulting gravity action functionals. (author)

International Nuclear Information System (INIS)

The local environment of Ca dopants in barium titanate, BaTiO_3, is investigated by Ca K-edge X-ray absorption near-edge structure (XANES) spectroscopy. In conjunction with experiments, first-principles calculations by two methods are systematically made. The projector-augmented wave (PAW) method is used to optimize the local structure and obtain the formation energy. The augmented plane wave plus local orbitals method is adopted to obtain theoretical XANES spectra. A comparison between experimental and theoretical XANES spectra shows that Ca dopants are located at the Ba"2"+ sites forming Ca"2"+. Formation energy calculations of Ca doped BaTiO_3 by the PAW method also give the same results. The Ca atom in BaTiO_3 is off-centering in comparison with the Ba site in BaTiO_3. The off-centering of Ca atom is newly revealed by the combination of XANES spectroscopy and first-principles DFT ...

British Library Electronic Table of Contents (United Kingdom)

In order to obtain the electronic structure of leucine (Leu) in aqueous solution, we studied three systems: Leu+7H2O, Leu+8H2O and Leu+9H2O. The results indicated that the system Leu+8H2O was the only choice which was both acceptable and doable: its computational effort was affordable, and it could simulate a main part of the solvent effect on the electronic structure of Leu in solution. Based on the system Leu+8H2O, all-electron, ab initio calculations were performed to construct an equivalent potential of water for the electronic structure of Leu with dipoles. The results showed that the main effect of water on the electronic structure of Leu was raising the occupied states about 0.0824 Ry on average, and broadening the energy gap by 11%. The water effect on the electronic structure of L...

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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.

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We decided to investigate first the interaction of hydrogen with the 4d transition-metal series, with the first element being hcp Y. Because of the recent development of soft pseudopotentials, we chose to use the plane wave basis set to carry out the calculation. Since problems had been associated with the slow convergence in transition metals, we first tested the computational methods by studying the structural properties of Y; results were encouraging. We started the calculation of YH{sub x} with hydrogen occupying different interstitial sites.

International Nuclear Information System (INIS)

First-principles plane-wave pseudopotential and full-potential linearized-augmented plane-wave methods have been used to study the elastic and electronic properties of several potential superhard RuO_2 phases. The structures, relative stabilities, and the elastic constants and bulk moduli of these phases have been calculated within local-density approximation (LDA) and generalized gradient approximation (GGA). In RuO_2, the LDA and GGA approximations yield smaller and larger lattice constants, respectively, for the Pa3-bar-RuO_2 structure. The internal structural parameter for oxygen atoms in the Pa3-bar structure has a volume dependence that differs from the experimental result and therefore implies a significantly different compression mechanism. The calculated bulk moduli are very similar for the fluorite and Pa3-bar structures and ...

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A numerical calculation procedure applicable to cavity-type receiver configurations and flow conditions was developed. Flow visualization experiments were performed, and experimental measurements of quantities valuable for the development of the numerical calculation procedure were made. The investigation is focussed on a configuration which is strongly two-dimensional in the mean flow structure (but turbulent in a truly three-dimensional sense). (LEW)

CERN Document Server

We derive the expression for spontaneous emission rate in finite one-dimensional photonic crystal with arbitrary defects using the effective resonator model to describe electromagnetic field distributions in the structure. We obtain explicit formulas for contributions of different types of modes, i.e. radiation, substrate and guided modes. Formal calculations are illustrated with a few numerical examples, which demonstrate that the application of effective resonator model simplifies interpretation of results.

International Nuclear Information System (INIS)

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.

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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.

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This study is targeted to the NLO corrections of multileg processes, very important for the LHC. Starting from the construction of Feynman diagrams, the analytical reduction of general one-loop integrals to scalar master ones, the calculation of color structures, manipulation of spinor lines and other amplitude constituents and finally phase space point selection are obtained by use of a program producing Fortran code for numerical calculation of one-loop corrections for processes like gg{yields}t anti tgg. (orig.)

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The influence of a decarburisation process during austenitising of the through-hardenable rolling bearing steel 100Cr6 (SAE 52100) on the rim zone properties of the martensitic through-hardened material was investigated by means of material analysis and diffusion calculations. For this purpose, two specimens were prepared under defined heat treatment conditions, and the near-surface carbon distribution was determined micro-chemically by using secondary ion mass spectrometry (SIMS). In part 1 of the present work, these concentration profiles are compared with the depth variation of the micro-hardness and with the distance curves of the residual stresses and the line broadening ({l_brace}211{r_brace} {alpha}'-Fe diffraction line) both measured by X-ray diffraction (XRD). In addition, microstructure investigations were performed. In part 2, a refined kinetics model of a diffusion-controlled reaction based on the finite element method (FEM) will be applied to ...

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R-matrix analyses of neutron-induced reactions for many of the lightest p-shell nuclei are difficult due to a lack of distinct resonance structure in the reaction cross sections. Initial values for the required R-matrix parameters, E,sub(lambda) and ..gamma..sub(lambdac) for states in the compound system, can be obtained from shell model calculations. In the present work, the results of recent shell model calculations for the lithium isotopes have been used in R-matrix analyses of /sup 6/Li+n and /sup 7/Li+n reactions for E sub(n) < 8 MeV. Consequences of the shell model predictions for the level structure of /sup 7/Li and /sup 8/Li on the /sup 6/Li+n and /sup 7/Li+n reaction mechanisms and cross sections are discussed.

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.

Energy Technology Data Exchange (ETDEWEB)

PVD-chromium-nitride coated samples of substrates of the magnesium alloy AZ91hp and the roller and ball bearing steel 100Cr6 were investigated regarding structure, mechanical characteristics, adhesion and internal stresses. For the coatings the parameters layer thickness and substrate BIAS voltage were varied. Both substrate materials were coated in one lad. Results of the X-ray analysis of the internal stresses show significant differences between the coated magnesium and the coated steel substrates. In the case of the variation of the substrate BIAS voltage, for the coated steel a dependency of the internal stresses to coating parameters could be obtained. For the coated magnesium no dependency was recognizable. The coating structure was examined with scanning electron microscopy. Element depth profiles of the coated samples were performed with SIMS. (orig.)

International Nuclear Information System (INIS)

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

International Nuclear Information System (INIS)

The dependence of Tsub(c) on composition and deformation is calculated and compared with the corresponding dependence for Tsub(m). It is shown that superconducting and structural properties of A-15 compounds can be described, at least qualitatively, by the quasi-one-dimensional model previously developed by the authors. The superconductivity mechanism is assumed to be analogous to the BCS theory. The upper critical field Hsub(c2) of the V_3Si or Nb_3Sn compounds is found to be much greater than that in V or Nb.

Energy Technology Data Exchange (ETDEWEB)

Most algorithms for three-dimensional (3D) reconstruction from electron micrographs assume that images correspond to projections of the 3D structure. This approximation limits the attainable resolution of the reconstruction when the dimensions of the structure exceed the depth of field of the microscope. We have developed two methods to calculate a reconstruction that corrects for the depth of field. Either method applied to synthetic data representing a large virus yields a higher resolution reconstruction than a method lacking this correction.

International Nuclear Information System (INIS)

The atomic structures of calcium sialons Ca_xSi_1_2_-_mAl_mN_1_6 (m = 0.5, 1, 2, 4) with the #alpha#- or #beta#-Si_3N_4-type structure were calculated, using the ab initio DFT approach, including relaxations of both lattice parameters and positions of the atoms. For all m values the #alpha#-Si_3N_4-type structure has a lower energy than the #beta#-type. For m = 1, 2 and 4 the #alpha#-type structure is also stable against decomposition into the metal nitrides, in agreement with experimental data. For m = 0.5 stability becomes uncertain. Al ions prefer positions close to Ca. Rather strong structural relaxations occur around the Ca ion.

CERN Document Server

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

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.

British Library Electronic Table of Contents (United Kingdom)

We report the first band structure calculations of the quasi-one-dimensional [MnTPP][TCNE] compounds (TPP?=?meso-tetraphenylporphyrinato, TCNE?=?tetracyanoethylene), based on Density Functional Theory (DFT) methods, in order to interpret the magnetic ordering in these prototypic systems. We compare and contrast the results of broken-symmetry DFT calculations for extended systems, with periodic boundary conditions, and for finite systems, magnetic dimers modeling the actual molecular magnets. By varying systematically the main angles, we are able to determine the geometry dependence of the exchange interaction. Structure?properties correlations in these charge-transfer salts reveal the determinant role of the Mn-(N?C)TCNE bond angle on the strength of the ferrimagnetic coupling between the ...

Energy Technology Data Exchange (ETDEWEB)

During the last years one focus of German PWR safety analysis was boron dilution events with the potential of reactivity transients. Coolant with a low boron concentration could be collected in localized areas of the reactor coolant system e.g. by separation of borated reactor coolant into highly concentrated and diluted fractions (inherent dilution) which can occur during reflux- condenser heat transfer after a small break loss of coolant accident with a limited availability of the emergency core cooling systems. The TUeV NORD SysTec was charged by German supervisory authorities with the assessment of the safety analyses of boron dilution events presented by the utilities. These analyses are based on the simulation of boron dilution and transport processes in conjunction with a number of dedicated experiments. The analyses shall demonstrate that boron dilution events cannot lead to recriticality of the core. Hence the boron concentration at the core inlet has to be determined. TUeV ...

International Nuclear Information System (INIS)

The possibility of Pt-Cr surface alloys formation on Pt(0 0 1) was investigated and their magnetism was calculated by the full-potential linearized augmented plane wave (FLAPW) method with eight different atomic configurations. The most stable structure was calculated to be the Pt-segregated L1_2 ferromagnetic surface alloy. A_3B types (L1_2 or D0_2_2) were more stable compared to AB types (L1_0). It implies that the A_3B type surface alloys may be formed when depositing a monolayer of Cr on Pt(0 0 1). It was found from the total energy calculations that there exists a strong tendency of the Pt segregation. The segregation further stabilizes the surface alloy significantly. The work function of the most stable surface alloy was calculated to be 6.02 eV and the magnetic moment of the surface Cr was much enhanced to 3.3 #mu# _B. It is a quite interesting finding that the coupling ...

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 ...

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 ...

Energy Technology Data Exchange (ETDEWEB)

The influences of temperature and duration of tempering on hardness and microstructure were investigated at high-temperature martensitic and low-carbon steels with 9% chrome and the further alloying elements molybdenium, vanadium, niobium and partially tungsten. After austenitizing and subsequent air cooling the steels were tempered at temperatures below, at and above Ac{sub 1b} for different times and finally a hardness test was performed. Making use of the temperature dependence of the hardness tempering diagrams were constructed and the Hollomon-Jaffe-Parameter on the three steels was determined within its application limits. Micrographs of the structure shows the formation of the carbides and the martensite. At tempering temperatures below Ac{sub 1b} a decrease of hardness occurs, above Ac{sub 1b}, a hardness rise due to the partial austenitizing was obtained. While hardening below Ac{sub 1b}, the tempering quality increases from P 91, NF 616 to E 911. (orig.) ...

Energy Technology Data Exchange (ETDEWEB)

By magnetron sputtering model steel films with specific properties can be prepared for purposive surveys. By changing the deposition parameters certain properties of these films can be influenced. For this thesis steel films with 18% Cr and 8% Ni have been prepared in order to study specific parameters on the corrosion resistance of bulk stainless steel. Chemical composition, microstructure, and surface morphology of these films have been characterized. In comparison to bulk steel sheets with the same chemical composition they have a smaller grain size and a ferritic structure. In contrast to bulk steel sheets they don`t contain any nonmetallic inclusions like Mn-sulfides. The influence of these structural differences on the corrosion resistance has been studied. For this purpose the electrochemical properties of the sputter-deposited steels have been compared with the properties of steel sheets with a similar chemical composition (DIN 1.4301, ...

Energy Technology Data Exchange (ETDEWEB)

The present publication is based on facts, data, knowledge and projects, which have been incorporated in the development of an energy concept for the district Schmalkalden-Meiningen. The energy concept of a district is a concept oriented at action on and realisation of mid-term and long term decisions in the fields of energy policy, economy and ecology, which must be taken by municipal and economic decision-making bodies. The energy concept accords with the targets of the Agenda 21, the environmental targets of the Federal Republic of Germany and of the Land Thuringia. Accepting this energy concept the district Schmalkalden-Meiningen shows its willingness to contribute to a lasting development in all fields of economy and ecology and thus does justice to its increasing responsibility. (orig.) [German] Die vorliegende Veroeffentlichung baut auf Fakten, Daten, Erkenntnissen und Projekten auf, die in die Erarbeitung des Energiekonzeptes fuer den Landkreis ...

Energy Technology Data Exchange (ETDEWEB)

The R and D activities of the institute focused on two major projects, ``Molecular and cellular environmental toxicology``, and ``Biophysics of multi-cellular systems``. For assessment of health risks emanating from the uptake of heavy metal compounds, work performed under the first mentioned project studies the formation of allergy-inducing metabolic products from membrane lipids, and the effects of related cellular signaling processes. These studies are accompanied by an approach to quantify and classify the toxicity of environmental organometallic compounds. Another major task is research into the pathogenesis of lung disease induced by dusts, gases, and gas-dust mixtures and the liberation of inflammatory agents by immunological cell reactions (alveolar macrophages). Atomic force microscopy is the tool used to visualize the related dynamic changes in bronchial cells. Studies for detection of the localisation and structure of the Fe-Mo co-factor in nitrogenase ...

International Nuclear Information System (INIS)

Calculations in "7Li have been carried out for the differential coherent elastic scattering cross-section of thermal neutrons at a fixed scattering angle #theta#_0(148"o) and varying the energy of incident neutrons (or corresponding d-spacings). The results are reported, as variations of the ratio #SIGMA#_0"c"o"h (#theta#_0, d)/#SIGMA#_0"c"o"h (#theta#_0) with d-spacing, at atmospheric pressure and at two temperatures, 80 and 20 K. The calculations at 80 K correspond to BCC lithium whereas at 20 K all the possible crystallographic structures of polytype lithium (BCC, 9R, HCP and FCC) were considered. On comparing our results with the time-of-flight (TOF) measurements of Berliner et al. (Physical Review, B40, 12086, 1989) we find that up to 80 K lithium-7 does not undergo any martenistic transformation whereas the structural state at 20 K can be described by the co-existence of the original BCC phase ...

Energy Technology Data Exchange (ETDEWEB)

A numeric method for predicting mineral ash deposition in coal dust furnaces is presented which is based on a bidirectional working time coupling of thermodynamic calculation routines (ChemApp{sup TM}) with the commercial CFD code FLUENT{sup TM}. The deposition characteristics of particles and wall surfaces is assessed on the basis of evaluations of flow simulation parameters and results of thermodynamic calculations for the mineral matter contained in the fuel particles, taking into account the complete energy, momentum and mass exchange history of the ash and the mineral conversion. The models enables calculations of the gaseous release of mineral components (e.g. alkaline substances and chlorine) from ash during combustion and its distribution inside a combustion chamber. The method and model are validated using experimental data. (orig.) [German] In der vorliegenden Arbeit wird ein numerisches Verfahren beschrieben, mit ...

Energy Technology Data Exchange (ETDEWEB)

In the field of reactor and fuel cycle physics, particle transport plays and important role. Neutronic design, operation and evaluation calculations of nuclear system make use of large and powerful computer codes. However, current limitations in terms of computer resources make it necessary to introduce simplifications and approximations in order to keep calculation time and cost within reasonable limits. Two different types of methods are available in these codes. The first one is the deterministic method, which is applicable in most practical cases but requires approximations. The other method is the Monte Carlo method, which does not make these approximations but which generally requires exceedingly long running times. The main motivation of this work is to investigate the possibility of a combined use of the two methods in such a way as to retain their advantages while avoiding their drawbacks. Our work has mainly focused on the speed-up of ...

International Nuclear Information System (INIS)

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

Energy Technology Data Exchange (ETDEWEB)

Epitaxial films grown pseudomorphically on substrates provide a way to stabilise non-equilibrium structures of materials. Obviously, there always is a certain lattice misfit between substrate and film material in its bulk equilibrium structure. In the pseudomorphic regime, this misfit can either lead to the growth of films in a strained bulk structure or even yield structures that are not stable in the bulk. Large misfits do not necessarily imply large lateral stress. Theory can help to predict e.g. geometry, stress and magnetic properties of pseusomorphically grown metal films. In this work, we considered the fcc-bcc epitaxial Bain path of 3d, 4d, and 5d transition metals, which provides a reasonable description of tetragonally distorted films on substrates. We carried out density functional calculations in the implementation of the full potential local orbital program package ...

Energy Technology Data Exchange (ETDEWEB)

Hyogo-ken Nanbu earthquake with a focus in the Akashi straits has given huge earthquake damages in and around Awaji Island and Kobe City in 1995. It is clear that the basement structure, which is steeply deepened at Kobe City from Rokko Mountains towards the coast, and the focus under this related closely to the local generation of strong ground motion. Generation process of the strong ground motion was discussed using 2D and 3D numerical simulation methods. The 3D pseudospectral method was used for the calculation. Space of 51.2km{times}25.6km{times}25.6km was selected for the calculation. This space was discretized with the lattice interval of 200m. Consequently, it was found that the basement structure with a steeply deepened basement, soft and weak geological structure thickly deposited on the basement, and earthquake faults running under the boundary of base rock and sediments ...

Science.gov (United States)

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

Energy Technology Data Exchange (ETDEWEB)

We report a study of the nonmetal-metal transition of free-standing Pd{sub N} clusters (2{<=}N{<=}21) carried out through two different theoretical approaches that are extensively employed in electronic structure calculations: a semi-empirical tight-binding (TB) model and an ab initio DFT pseudopotential model. The calculated critical size for the metallic transition decreases rapidly with the temperature and an oscillatory dependence with the cluster size is obtained, particularly in the DFT approach. The TB model describes the metallic behavior for cluster sizes beyond N{approx}12 well. Our obtained critical size at room temperature is of the order of the experimental estimation.

International Nuclear Information System (INIS)

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

Energy Technology Data Exchange (ETDEWEB)

The control of nitrogen oxides (NO{sub x}) emissions will become a major challenge in the forthcoming years, in the domain of automotive industry or industrial burners. Pulsed combustion offers an imaginative solution which does not affect the combustion efficiency. In this paper, the efficiency of this method is demonstrated using the burner of a 20 kW domestic boiler. The actuator is simply installed on the air intake. Two types of actuators have been tested successfully: a loudspeaker and a rotative valve. Both can produce 100 to 1000 Hz frequencies and can lead to a reduction of 20% of NO{sub x} emissions. The feasibility of the concept is also demonstrated on a 840 kW liquid fuel-oil burner. The mechanisms involved during an excitation are explained using the CH{sup *} radical imaging. Results show an important reorganization of the flow and of the flame structure. During each excitation cycle, an annular swirl occurs at the leading edge of the flame catching ...

Energy Technology Data Exchange (ETDEWEB)

The spontaneous ionic polymerization of 4-vinyl-pyridine in presence of mono-tosylated or bromated short chains of poly(ethylene oxide)-(PEO) is used to prepare amorphous comb-like poly-cations with low Tg. The polymer electrolyte properties of these new structures have been studied without any addition of salts. The ionic conductivity of these fixed cation poly-electrolytes depends on the length of the grafted PEO and varies from 10{sup -7} to 10{sup -4} S/cm between 25 and 80 deg. C. It is only weakly dependent on the nature of the cation but it is controlled by the movements of the pyridinium cation which are facilitated by the plastifying effect of the POE chains which do not directly participate to the ionic transport. (J.S.) 17 refs.

Energy Technology Data Exchange (ETDEWEB)

The distribution profiles of the chemical structural changes induced in low density polyethylene(LDPE) irradiated by various ion-beams were obtained by micro-FT-IR measurement. Predominant species induced by ion-beam irradiation were trans-vinylene, hydroxyl group and carbonyl group. It was found that the depth profiles of these species resemble the Bragg curve, but they are rather different from the depth profile of the stopping power calculated by TRIM code. The terminal of the chemical reaction was observed to be deeper than the range calculated by TRIM code for all ion particles. This suggests that the energy profile in the region which the energy of the ion particle becomes lower is very complicated. (author).

Energy Technology Data Exchange (ETDEWEB)

Electronic structure calculations frequently invoke periodic boundary conditions to solve for electrostatic potentials. For systems that are electronically charged, or contain dipole (or higher) moments, this artifice introduces spurious potentials due to the interactions between the system and multipole moments of its periodic images in aperiodic directions. I describe a method to properly handle the multipole moments of the electron density in electronic structure calculations using periodic boundary conditions. The density for which an electrostatic potential is to be evaluated is divided into two pieces. A local density is constructed that matches the desired moments of the full density, and its potential computed treating this density as isolated. With the density of this local moment countercharge removed from the full density, the remainder density lacks the troublesome moments and its ...

CERN Document Server

Searches for permanent electric-dipole moments (EDM) of atoms provide important constraints on competing extensions to the standard model of elementary particles. Recently proposed experiment with liquid $^{129}$Xe [M.V. Romalis and M.P. Ledbetter, Phys. Rev. Lett. \\textbf{87}, 067601 (2001)] may significantly improve present limits on the EDMs. To interpret experimental data in terms of CP-violating sources, one must relate measured atomic EDM to various model interactions via electronic-structure calculations. Here we study density dependence of atomic EDMs. The analysis is carried out in the framework of the cell model of the liquid coupled with relativistic atomic-structure calculations. We find that compared to an isolated atom, the EDM of an atom of liquid Xe is suppressed by about 40%.

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.

CERN Document Server

In a recent paper [4], Duarte and Jutten investigated the Blind Source Separation (BSS) problem, for the nonlinear mixing model that they introduced in that paper. They proposed to solve this problem by using information-theoretic tools, more precisely by minimizing the mutual information (MI) of the outputs of the separating structure. When applying the MI approach to BSS problems, one usually determines the analytical expressions of the derivatives of the MI with respect to the parameters of the considered separating model. In the literature, these calculations were mainly reported for linear mixtures up to now. They are more complex for nonlinear mixtures, due to dependencies between the considered quantities. Moreover, the notations commonly employed by the BSS community in such calculations may become misleading when using them for nonlinear mixtures, due to the above-mentioned dependencies. We claim that the ...

International Nuclear Information System (INIS)

The energy levels scheme of octahedrally coordinated Ni2+ ion in single crystal, powder nano-single crystal, ceramics and glass-ceramics of MgGa2O4 host matrix, has been calculated in the exchange charge model of crystal field. The parameters of the crystal field acting on the Ni2+ ion are calculated from the crystal structure data, after optimization of the geometry of the system. The energy level schemes have been calculated by diagonalization of the crystal field Hamiltonian of this system. The obtained results were compared with experimental data; a good agreement were demonstrated, which confirm the validity of the model and used method.

Energy Technology Data Exchange (ETDEWEB)

Possible accident scenarios for a fusion reactor include breaches in the vacuum or cooling system. Intruding air or steam could react with structural or plasma facing materials, possibly mobilizing radioactive isotopes. Safety assessments must consider the early dose at the site boundary from the release of these activated materials. Previous calculations have indicated that cobalt isotopes dominate dose calculations for designs using stainless steel. Values used in these calculations, however, had been largely determined by the measurement limits of the chemical analysis methodology instead of measured releases. The purpose of the current study was to refine the analytical method to reduce the limit for detecting cobalt, and then test PCA steel in air and steam between 973 and 1473 K. Goals were to obtain more accurate measurements of cobalt mobilization in terms of g/m{sup 2}{center_dot}h and insight ...

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 ...

International Nuclear Information System (INIS)

Objective: To compare the efficiency of dual energy subtraction and conventional direct digital radiography in signal detecting ability. Methods: 200 plastic balls which were 4 mm in diameter were taken as signals and were placed on a 10 cm thick plastic board and the right upper thorax of a healthy volunteer. The signals were examined by DES and CDR separately and were estimated by 3 radiologists with 5-value-differentiation method. ROC curve analysis was made by ROC kit software. Results: when signals on plastic board were detected by CDR and DES, ROC curve analysis indicated that there was no significant difference (P=0.4851 > 0.05, two-tailed) between the area under the ROC curves of the two methods (Az=0.9931 for CDR and Az=0.9879 for DES). The difference was significant (P=0.0002 <0.01, two-tailed) between the area under the ROC curves of CDR and DES (Az=0.7276 for CDR and Az=0.8561 for ...

International Nuclear Information System (INIS)

A nonlinear dynamic transient analysis merging hand calculations and the NASTRAN structural analysis computer code was conducted for a Fast Flux Test Facility in-reactor test assembly during an extremely unlikely design basis accidental event which is considered a Hypothetical Core Disruptive Accident (HCDA). The finite element modeling of the problem took advantage of NASTRAN's versatility to create loads and nonlinear elements not previously found in NASTRAN's library. The structural criteria for the test assembly to withstand an HCDA stipulates that the test assembly and its spoolpiece shall remain integral with the reactor head such that missiles are not generated.

International Nuclear Information System (INIS)

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

International Nuclear Information System (INIS)

The electronic structure of the clusters [V_3Si_4]"1"2"-, [Nb_3Sn_4]"1"2"-[Mo_3Ge_4]"1"5"- in crystalline V_3Si, Nb_3Sn, Mo_3Ge 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. (author).

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.

Energy Technology Data Exchange (ETDEWEB)

Analytical means have been developed to predict scour and accretion in sub-sea structures. Such structures can be very large and can have a large density of piping and structural members. They introduce a blocking and a shielding in the flow at the sea bottom leading to variable velocities and turbulence in the interior of the structure. This changes the transport capacity of the flow and result in general erosion where the transport capacity is increased and in accretion where the transport capacity is decreased. In addition there may occur the so-called tunnel erosion for structures built on concrete mats or similar. This type of erosion undermines the foundation of the sub-sea structure. Analytical models are developed and programmed to analyse the above phenomena. The internal flow variations are found by means of the LICengineering shielding programme and ...

International Nuclear Information System (INIS)

The projector augmented-wave (PAW) method was developed by Bloechl as a method to accurately and efficiently calculate the electronic structure of materials within the framework of density-functional theory. It contains the numerical advantages of pseudopotential calculations while retaining the physics of all-electron calculations, including the correct nodal behavior of the valence-electron wave functions and the ability to include upper core states in addition to valence states in the self-consistent iterations. It uses many of the same ideas developed by Vanderbilt in his open-quotes soft pseudopotentialclose quotes formalism and in earlier work by Bloechl in his open-quotes generalized separable potentials,close quotes and has been successfully demonstrated for several interesting materials. We have developed a version of the PAW formalism for general use in structural and ...

International Nuclear Information System (INIS)

The inhibitor action of unbranched polyamines on corrosion of low-carbon steel in 0.5 M sulfuric acid is studied through potentiostatic polarization curves. It is shown that the inhibitor efficiency I depends on the polyamine concentration and molecular structure. The quantum-mechanical calculations of molecular properties are accomplished through the MNDO method. Correlation between the measured I and physicochemical properties of the polyamine inhibitors in protonized and nonprotonized form is found with application of the general perturbation theory

International Nuclear Information System (INIS)

The wavefunction of a positron in ReO is calculated using the augmented-plane-wave method. Due to the loosely-packed structure of ReO_3, the ground-state GAMMA_1 wavefunction exhibits a marked anisotropy particularly around the oxygen ions, and a large fraction of a positron is distributed in the interstitial region. Experimental results of the positron annihilation 2#gamma#-correlations and the positron annihilation rates in ReO_3 are discussed based on the positron wavefunction. (orig.).

Wastenet

...Correction Discussion Editorial Letter Opinion Review Short Note Technical Note Special Issue all A Systematic Development Method for Rational Drug Design Advances in Molecular Electronic Structure Calculations Algorithms and Molecular Sciences Antimicrobial Agents Application of Density Functional Theory Applications of Density Functional Theory Applications of Molecular Dynamics Atoms in Molecules ...

British Library Electronic Table of Contents (United Kingdom)

The method of surface acoustic waves is employed to determine the frequency and temperature dependences of the molar heat capacity of poly(vinyl chloride) on the contribution of Rayleigh local components of the longitudinal and transverse vibrations of structural units of the polymer. The calculated and experimental data are compared in terms of their dependence on the relaxation state of the system.

International Nuclear Information System (INIS)

Collection, analysis and quantification of human factor data are important compositions of human reliability analysis (HRA) and probabilistic risk assessment (PRA). Various human factor databases have been set up, but there are comparatively little human factor data management systems which can be uses for collection, classification, analysis, calculation and predication of the human factor data. Therefore, the human factor data management system for Daya Bay NPP is developed, with the following three modules and four databases: original data module, computing module, introduced data module, and basic database, other data source of the plant, external database and introduced database. The foundational problems about human factor data and the systemic structure and function are described. The data structure in the database is also discussed, because it is of the most importance in the system

Energy Technology Data Exchange (ETDEWEB)

The advent of carbon nanotubes, which are graphite layers convoluted in cylinders several nanometers in diameter and several micrometers in length, as well as the experiments on implanting metal atoms in such tubes open the way to producing nanoconductors and other materials with unique properties. For theorists, the basic challenge is interpreting and predicting the structure and properties of these systems. The linearized augmented-plane-wave method (LAPW) is one of the most accurate methods in the theory of the electronic structure of solids. A generalization of this method for quasi-two-dimensional systems, surface electronic states, and layered crystals is known. The LAPW theory for quasi-unidimensional systems, which exhibit translational symmetry in one direction, has been absent thus far. In this paper, the authors suggest a version of such a theory and use this method to calculate the electronic ...

Energy Technology Data Exchange (ETDEWEB)

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 wires forming a ...

Energy Technology Data Exchange (ETDEWEB)

It has been shown by recent experiments that bulk immiscible metals (e.g. Ag/Cu, Ag/Co and Au/Ni) can form binary alloys on certain surfaces where the substrate mediates the elastic misfits between the two components, thus relieving the elastic strain in the overlayer. These novel surface alloys exhibit a rich phase structure. We formulate a two-component Frenkel-Kontorova model in one dimension to study surface alloy formation. This model can naturally incorporate dislocation formation that plays a crucial role in determining the actual structure of the system. Using energy minimization calculations we provide a phase diagram in terms of average alloy composition and the energy of mixing. Monte Carlo simulations were also performed to study the structure and interaction of the emerging dislocations.

International Nuclear Information System (INIS)

Cu"2"+ ions are alternatively bridged by end-on and asymmetrical end-to-end (EE) azido groups in copper (II)-azido compound [#left brace#Cu(L)(N_3)_2#right brace#_n] (L=benzylamine). The electronic structure of its ferromagnetic ground state has been calculated using the self-consistent full-potential linearized augmented plane wave method based on the density functional theory. The spin populations have been found to be strongly positive on the Cu"2"+ ions, weakly positive on the terminal nitrogen atoms of the azido groups as well as on the nitrogen atoms of the benzylamine, and feeble on the central nitrogen atoms of the azido groups. Based on the spin distribution obtained from calculation, the ferromagnetic coupling through the azido groups has been analyzed as resulting from a spin delocalization from the Cu"2"+ ions toward the azido groups. But the result also indicates that the spin polarization effect may also take ...

Energy Technology Data Exchange (ETDEWEB)

An analysis of the energy level structure of Cr{sup 3+} ions in Cs{sub 2}NaAlF{sub 6} crystal is performed using the exchange charge model (ECM) together with the crystal field analysis/microscopic spin Hamiltonian (CFA/MSH) computer package. Utilizing the crystal structure data, our approach enables modelling of the crystal field parameters (CFPs) and thus the energy level structure for Cr{sup 3+} ions at the two crystallographically inequivalent sites in Cs{sub 2}NaAlF{sub 6}. Using the ECM initial adjustment procedure, the CFPs are calculated in the crystallographic axis system centred at the Cr{sup 3+} ion at each site. Additionally the CFPs are also calculated using the superposition model (SPM). The ECM and SPM predicted CFP values match very well. Consideration of the symmetry aspects for the so-obtained CFP datasets reveals that the latter axis system matches the ...

Energy Technology Data Exchange (ETDEWEB)

(12/11)CASSCF and (12/11)CASPT2 ab initio electronic structure calculations with both the cc-pVDZ and cc-pVTZ basis sets find that there is a barrier to the very exothermic hydrogen shift that converts singlet methylnitrene, CH{sub 3}N, to methyleneimine, H{sub 2}C{double{underscore}bond}NH. These two energy minima are connected by a transition structure of C{sub s} symmetry, which is computed to lie 3.8 kcal/mol above the reactant at the (12/11)CASPT2/cc-pVTZ//(12/11)CASSCF/cc-pVTZ level of theory. The (12/11)CASSCF/cc-pVTZ value for the lowest frequency vibration in the transition structure is 854 cm{sup {minus}1}, and CASPT2 calculations concur that this a{double{underscore}prime} vibration does indeed have a positive force constant. Thus, there is no evidence that this geometry is actually a mountain top, rather than a transition structure, on the global ...

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 ...

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 experimental and ...

Energy Technology Data Exchange (ETDEWEB)

Due to the improvement of algorithm and the advancement of calculation performance, the imaging by depth migration before stacking is being put into practice from the viewpoint of both calculation cost and accuracy. A lot of imaging examples have been already reported from the survey areas with complicated velocity structures, such as the North Sea and the Gulf of Mexico. Effectiveness of the method has been confirmed. For imaging techniques in Japan National Oil Corporation and Japan Petroleum Exploration Co., Ltd., high-speed depth migration before stacking and high efficiency velocity structure estimation technique have been investigated. This paper describes necessary care to be taken when using depth focusing analysis (DFA) for correcting a velocity model, as an interim stage of case study. The results of depth migration before stacking using dip moveout (DMO) velocity were further inferior to 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 ...

International Nuclear Information System (INIS)

The energy bands and the nature of the conduction electrons have been studied for two intermetallic compounds of dysprosium, i.e, DyZn and DyRh, following the self-consistent augmented-plane-wave (APW) method. The convergence of energy was found to be rapid for DyZn because the shell of 3d"1"0 electrons for Zn lies below the conduction band. The Fermi energies (E/sub F/) have been calculated to be 0.421 and 0.477 Ry for DyZn and DyRh, respectively. The densities and the numbers of conduction electrons inside and outside the APW spheres in each of these compounds are calculated, and it is shown that the character of conduction electrons inside the APW sphere of Dy is predominantly of d type. In order to see the accuracy of these results, self-consistent calculations were done for DyZn for different choices of the exchange potentials, and the calculated number of conduction electrons did not change ...

Energy Technology Data Exchange (ETDEWEB)

The UFIP (French Petroleum Industry Association) studies concerning polluted sites and soils and their rehabilitation are presented: characterization of the admissible maximum fuel or gas oil content in the ground, the issue of time effects, and the risks it may induce for public health; study on the various pollutant impacts on the environment (underground waters, biotope...); approach to the development of a dynamical model describing these phenomena and their influence on man, in order to derive consistent and reasonable decontamination objectives

Energy Technology Data Exchange (ETDEWEB)

No abstract prepared.

Energy Technology Data Exchange (ETDEWEB)

Short communication.

Index Scriptorium Estoniae

Soome karistusseadustiku reformidest aastatel 1972-2007

International Nuclear Information System (INIS)

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

International Nuclear Information System (INIS)

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

International Nuclear Information System (INIS)

The structural ordering of oxygen deficient and Co-doped YBCO (YBa_2Cu_3_-_yCo_yO_6_+_x) have been studied experimentally, and by computer simulations of the oxygen ordering in the basal plane of the structure. The calculations are based on the two-dimensional ASYNNNI model and its modifications. Good agreement is established between the ASYNNNI calculations and the experimentally observed structural properties of the double cell ortho-II structure and the oxygen disordering process from Co-doping into the basal plane. A model that relates the superconducting transition temperature T_c(x) of undoped YBCO and T_c(y) of Co-doped YBCO to the formation of specific domains of the two orthorhombic ordered oxygen phases, ortho-I and ortho-II, shows a close agreement with experimental T_c(x) and T_c(y) data of samples prepared under equilibrium conditions. The ...

Energy Technology Data Exchange (ETDEWEB)

The thermochemical calculations performed with a large number of elements to describe the chemical system in a Phebus FP test allow the following conclusions: The metallic absorber materials play a significant role in fission product speciation. At around 1000 C and above, silver iodide is the dominant iodine carrier in a full steam atmosphere in both FPT0 and FPT1. At lower temperatures, cadmium iodide takes over. In a reduced environment, indium iodide becomes important. Caesium iodide does certainly appear; at certain test conditions it becomes the major iodine transporting vehicle. But its role is not greater than that of the other iodides. It has more chances in FPT1 than in FPT0. Chlorine, which was present in FPT0 as a contaminant in relatively large amounts, does not prevent the iodine from forming Csl. Both share the caesium like partners. The evolution of caesium chloride and iodide proceeds in parallel. When CsCl is abundant, Csl is strong, too. Should ...

British Library Electronic Table of Contents (United Kingdom)

By means of ab-initio electronic structure calculation and one-dimensional Boltzmann transport equation solution, we investigate the size dependent thermoelectric (TE) properties of n-type ZnO nanowires (NWs) and surface passivation effects. As demonstrated by our calculations, largest figure of merit ZT achievable in thin NWs is larger than that in wide NWs, whereas being restrained by higher demand of n-type doping. Moreover, bare NWs are superior in TE application comparing with the passivated. To compete with conventional TE materials, lattice thermal conductivity of ZnO NWs should be at least 2 orders of magnitude lower than bulk value.

British Library Electronic Table of Contents (United Kingdom)

The thermodynamic characteristics of adsorption (TCA) on the basal face of graphite have been calculated in terms of the semiempirical molecular statistical theory of adsorption for molecules of O-, S-, and Se-containing heteroadamantanes of different structure and isostructural cyclohexane derivatives. The influence of the nature, number, and position of heteroatoms in the adamantane framework on the TCA values was studied in detail, which made it possible to predict the retention of the compounds considered on the surface of graphitized thermal carbon black under the conditions of equilibrium gas adsorption chromatography. The introduction of each subsequent heteroatom into a polyheteroadamantane molecule makes a non-additive contribution to the TCA values. The contributions of various f...

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.

British Library Electronic Table of Contents (United Kingdom)

The mechanism of the IndolPhos-Rh-catalyzed asymmetric hydrogenation of prochiral olefins has been investigated by means of X-ray crystal structure determination, kinetic measurements, high-pressure NMR spectroscopy, and DFT calculations. The mechanistic study indicates that the reaction follows an unsaturate/dihydride mechanism according to Michaelis-Menten kinetics. A large value of KM (KM=5.01+-0.16 M) is obtained, which indicates that the Rh-solvate complex is the catalyst resting state, which has been observed by high-pressure NMR spectroscopy. DFT calculations on the substrate-catalyst complexes, which are undetectable by experimental means, suggest that the major substrate-catalyst complex leads to the product. Such a mechanism is in accordance with previous studies on the mechanism...

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 reflectance ...

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)

The nozzle-group regulation of steam turbines plays furtheron an important role in the operation of power stations owing to modern, adaptable control-technical valve timing possibilities. New procedures for a choice-connection of different nozzle areas via the control valves as well as the use of valve laps require, however, a differentiated consideration of the loss mechanism in the inlet area of the turbine, in order to be able to assess and minimize its specific heat consumption also at the operational points outside the layout- and calculation-technically fixed guarantee or valve points, respectively. The basic technical-physical stages to this are explained. (orig.) [Deutsch] Die Duesengruppenregelung von Dampfturbinen nimmt nicht zuletzt dank moderner, anpassungsfaehiger leittechnischer Ventilansteuerungsmoeglichkeiten weiterhin eine bedeutende Stellung beim Betrieb von Kraftwerken ein. Neue Verfahren zur wahlweisen Zuschaltung unterschiedlicher ...

Energy Technology Data Exchange (ETDEWEB)

Molybdenum is an essential element for living organisms. Moreover its radionuclides may represent an incorporation risk for members of the public and/or radiation workers after a nuclear accident or a release of radioactive materials. However, only few reliable data on Mo biokinetics in humans were available. The results of recent tracer kinetic investigations with stable isotopes have shown several differences from the ICRP data with regard to the processes of intestinal absorption and of excretion. As a consequence, the dose coefficients calculated with a revised biokinetic model deviate from the ICRP estimates. By ingestion of {sup 99}Mo radionuclides with solid food, for example, the dose to the colon may be higher of a factor up to 1 order of magnitude, due to the fraction of non-absorbed material which traverses the gastro-intestinal tract. (orig.) [Deutsch] Molybdaen ist einerseits ein fuer Lebewesen essentielles Spurenelement, andererseits koennen ...

Energy Technology Data Exchange (ETDEWEB)

Experiments for lifetime prediction of the first wall are being carried out within the framework of the European fusion reactor programme. Defects such as notches and cavities may develop in the first wall and may initiate under cyclic thermal stress cracking processes which may reduce the service life of the material. For examination of crack growth, specimens with defined initial notches were prepared and subjected to cyclic thermal loads. The paper shows that the eddy current method is suitable for detecting and revealing the crack growth processes even under conditions of complex geometry, as e.g. cracks in inner bores. The experiments indicated particularly susceptible, critical spots in the first wall and yielded crack growth rates of use for lifetime calculations. (orig./CB) [Deutsch] Im Rahmen des europaeischen Fusionsreaktorprogramms werden Untersuchungen zur Lebensdauervorhersage der Ersten-Wand durchgefuehrt. Die Erste-Wand kann ...

Science.gov (United States)

The zinc-blende (ZB) and wurtzite (W) structures are the most common crystal forms of binary octet semiconductors. In this work we have developed a simple scaling that systematizes the {ital T}=0 energy difference {Delta}{ital E}{sub W{minus}ZB} between W and ZB for all simple binary semiconductors. We have first calculated the energy difference {Delta}{ital E}{sub W{minus}ZB}{sup LDF}({ital AB}) for AlN, GaN, InN, AlP, AlAs, GaP, GaAs, ZnS, ZnSe, ZnTe, CdS, C, and Si using a numerically precise implementation of the first-principles local-density formalism (LDF), including structural relaxations. We then find a {ital linear} scaling between {Delta}{ital E}{sub W{minus}ZB}{sup LDF}({ital AB}) and an atomistic orbital-radii coordinate {ital {tilde R}}({ital A},{ital B}) that depends only on the properties of the free atoms {ital A} and {ital B} making up the binary compound {ital AB}. Unlike classical ...

International Nuclear Information System (INIS)

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

Energy Technology Data Exchange (ETDEWEB)

In a prospective study 102 patients with malignant tumors of the tongue, oropharynx, hypopharynx, and larynx were staged by means of MRI. Special attention was directed at those tumour extensions that could influence the treatment strategy. The MR findings were correlated with the results of palpation, endoscopy, ultrasound, computerised tomography and histopathological findings. MRI showed a good delineation of pT{sub 2} to pT{sub 4} tumours. However, visualisation of small tumours in the soft palate, the tonsils, the pyriform sinuses and vocal cords was difficult. In conclusion our results suggest that in addition to endoscopy MRI is a valuable tool for the examination of tumours of tongue, oropharynx, hypopharynx and larynx. (orig.) [Deutsch] In einer prospektiven Studie wurden 102 Patienten mit malignen Tumoren der Mundhoehle, des Oro- und Hypopharynx sowie des Larynx mit der Mgnetresonanztomographie (MRT) untersucht, wobei besonders Wert ...

Energy Technology Data Exchange (ETDEWEB)

The IWA and ISWA congresses organized in Paris in july showed the latest research developments in the field of water and wastes management. The water sector is more mature than the waste sector but for both a closer association of the public and private is increasing. A summary of the presentations in successively the water and the wastes management is proposed bringing an analysis of the international situation and regulations. (A.L.B.)

Energy Technology Data Exchange (ETDEWEB)

After a presentation of methods and tools for the basic and extensive characterization of polluted sites and the study of evolution and transfer of current organic pollutants in the ground, the example of the rehabilitation of an old Rhone-Poulenc site (at Chauny, France) polluted with metals and arsenic, is described: soil and aquifer diagnosis, risk analysis and determination of migration schemes

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)

Site occupancies in three C15-structured AB{sub 2}(X) Laves phases have been determined by Atom Location by CHanneling Enhanced MIcroanalysis (ALCHEMI). In NbCr{sub 2}(V), the results were consistent with exclusive site occupancies of Nb for the A sublattice and Cr and V for the B sublattice. The B-site occupancy of V is not expected from atom size effects alone. In NbCr{sub 2}(Ti), the results were consistent with Ti partitioning mostly to the A sites with some anti-site defects likely. In HfV{sub 2}(Nb), the results were consistent with Nb partitioning between the A and B sites. The results of the ALCHEMI analyses of these ternary C15 Laves phase materials will be discussed with respect to previously determined phase diagrams and first-principles total energy and electronic structure calculations.

International Nuclear Information System (INIS)

High-spin states in "1"7"7Ta were produced using the "1"7"0Er("1"1B, 4n) reaction at 55 and 60 MeV. Considerable extensions have been made to the previously known level scheme, and new structures have been found. B(M1)/B(E2) ratios have been extracted for strongly coupled bands. The behavior of the different rotational cascades, in particular the anomalous crossing frequency observed in the [541]1/2"- proton h_9_/_2 band and the occurrence of ''identical bands,'' is discussed. Comparisons are made with projected shell model calculations.

Energy Technology Data Exchange (ETDEWEB)

We present a phenomenological model of the quark-hadron transition in neutrino-nucleon scattering. Using recently extracted weak nucleon transition form factors, we investigate the extent to which local and global quark-hadron duality is applicable in the neutrino F{sub 1}, F{sub 2} and F{sub 3} structure functions, and contrast this with duality in electron scattering. Our findings suggest that duality works relatively well for neutrino-nucleon scattering for the F{sub 2} and F{sub 3} structure functions, but not as well for F{sub 1}. We also calculate the quasi-elastic, resonance and deep inelastic contributions to the Adler sum rule, and find it to be satisfied to within 10% for 0.5 < Q{sup 2} < 2 GeV{sup 2}.

CERN Document Server

We report a new tetragonal ground-state for perovskite-structured PbCrO3 from DFT+U calculations, and explain its anomalously large volume. The new structure is stabilized due to orbital ordering of Cr-d in the presence of a large tetragonal crystal field, mainly due to off-centering of the Pb atom. At higher pressures (smaller volumes) there is a first-order transition to a cubic phase where the Cr-d orbitals are orbitally liquid. This phase-transition is accompanied by a ~11.5% volume collapse, one of the largest known for transition-metal oxides. The large ferroelasticity and its strong coupling to the orbital degrees of freedom could be exploited to form potentially useful magnetostrictive materials

International Nuclear Information System (INIS)

A more complete level scheme is presented here for the decay of "1"8"7Pt, incorporating many new lines and levels up to 2.4 MeV. Emphasis has been placed on the extraction of multipole mixing ratios from nuclear orientation data. Analysis of that data, however, required a more complete understanding of the level structure (including, in particular, branching ratios, conversion coefficients, and level feedings), prompting the collection of new spectroscopy data. The low-lying, positive-parity levels are described in terms of (odd-proton) single-particle Nilsson states coupled to a triaxial core. Multipole mixing ratios are compared to those calculated in the Particle-Plus-Triaxial-Rotor Model. (orig.).

International Nuclear Information System (INIS)

Magnetic structures and magnetocrystalline anisotropy (MCA) of tetragonal phase Fe_3Pt with an L1_2 atomic ordering in bulk and thin film are investigated by means of the first-principles full-potential linearized augmented plane-wave method. The results obtained predict that the tetragonal phase, in which the tetragonal distortion with (c/a) = 0.95 makes an asymmetry of magnetic properties along the c-axis (out-of-plane) and a-axis (in-plane), has an out-of-plane MCA. In addition, from the thin film calculations, the presence of surface is found to strongly enhance the out-of-plane MCA.

International Nuclear Information System (INIS)

A general theoretical scheme to describe the effective modulus and mass density for acoustic metamaterials is presented. For such a purpose, an effective medium theory of a one-dimensional acoustic waveguide containing subwavelength-sized Helmholtz resonators is formulated. It is shown that, when the wavelength is much larger than the periodic length and the size of the resonators, the whole composite structure can be treated as an effective homogeneous medium in accounting for its acoustic properties. It is also shown that the acoustic characteristics, such as the effective modulus and the effective mass density, can be determined precisely from the transmission and the reflection data. The calculated effective modulus and effective mass density confirm that this structure behaves as a homogeneous metamaterial with a negative effective modulus in a frequency range just above the resonant frequency.

Energy Technology Data Exchange (ETDEWEB)

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

Energy Technology Data Exchange (ETDEWEB)

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

International Nuclear Information System (INIS)

A method for the determination of stereotaxic coordinates in radiography, e.g. angiography, pneumoencephalography or digital vascular radiography, is described. A special localization frame containing radiopaque structures and scales defines a diagnostic coordinate system. This frame is fixed to the X-ray-table prior to the radiographic procedure and two projections are obtained at arbitrary angles to each other. The focus-film distances do not have to be fixed. The target coordinates are then determined either by a simple graphical procedure or with the use of a digitizing x-y-table, by a computer. With the computer method the films are placed on the digitizing table and the target and a few reference points are marked using a cursor. From the relative positions the computer calculates the coordinates. With the special head fixation system, coordinates of structures visualized in radiographic examinations can be ...

CERN Document Server

We consider two-dimensional large N gauge theory with D adjoint scalars on a torus, which is obtained from a D+2 dimensional pure Yang-Mills theory on T^{D+2} with D small radii. The two dimensional model has various phases characterized by the holonomy of the gauge field around non-contractible cycles of the 2-torus. We determine the phase boundaries and derive the order of the phase transitions using a method developed in an earlier work (hep-th/0910.4526), which is nonperturbative in the 'tHooft coupling and uses a 1/D expansion. We embed our phase diagram in the more extensive phase structure of the D+2 dimensional Yang-Mills theory and match with the picture of a cascade of phase transitions found earlier in lattice calculations (hep-lat/0710.0098). We also propose a dual gravity system based on a Scherk-Schwarz compactification of a D2 brane wrapped on a 3-torus and find a phase structure which is similar to the phase ...

International Nuclear Information System (INIS)

The objective of this study was to develop a method for 3D subtraction CT angiography and to optimize the visualization after semiautomatic segmentation. Ten patients with aneurysms of the abdominal aorta were examined using spiral CT. To reconstruct the vessels, as well as adjacent organs such as the liver and kidneys, one image data volume was acquired before and after injection of the contrast agent. The CT scans were obtained with a Siemens Somatom Plus 4. To improve the results of automatic segmentation, as well as visualization by maximum intensity projection (i.e. removal of bony structures), subtraction of both image volumes is necessary. However, small translation shifts disturb the subtraction process and produce artificial contours. To calculate the disparities along the three coordinate axes of two corresponding image volumes, a cepstrum filter is applied to a pair of image volumes. After detection of the disparities, which manifest ...

International Nuclear Information System (INIS)

Indoline dye sensitizers were designed and studied theoretically to increase molar extinction coefficients in the visible to near infrared region for solar-cell devices. To gain insight into dye sensitizers' structural, electronic, and optical properties, DFT/TDDFT calculations were performed on a series of dye sensitizers derived from the D149. The good agreement between the experimental and TDDFT calculated absorption spectra of the D149 sensitizer allowed us to provide a detailed assessment of the main spectral features of a series of dye sensitizers. Increase in the conjugation length resulted in a more red-shifted spectral response and less positive oxidation potential than that of the D149. The dye with the dimethylfluorene group showed stronger absorption bands due to a large dipole moment. The calculated dipoles for the dye series correlate well with the observed strong absorption bands of the ...

International Nuclear Information System (INIS)

Differential cross sections for 201.5 MeV proton scattering form "8"8Sr were measured. From the analysis of the elastic data, no unique optical-model potential could be obtained, but the radial moments are well determined. In a macroscopic analysis of the collective states it turns out that if the optical potential and transition potential are chosen consistently, unambiguous potential deformation lengths can be obtained even though the optical potential is not unique. Taking into account the range and density dependence of the underlying effective interaction reliable neutron deformation lengths can be obtained. For inelastic transitions of various character microscopic distorted-wave calculations with a density-dependent interaction based on the Paris potential were performed. The nuclear structure was taken from one broken-pair calculations in a large model space, calibrated by (e,e') data. In general a good description ...

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We report the experimental and theoretical results on the anisotropies in the magnetic properties and x-ray absorption spectra of single-crystal LiFePO4. A mean-field theory is developed to explain the observed strong anisotropies in Lande g-factor, paramagnetic Curie temperature, and effective moment for LiFePO4 single crystals. The values of the in-plane nearest- and next-nearest-neighbor spin exchange (J1 and J2), interplane spin exchange (J{perpendicular}), and single-ion anisotropy (D), obtained recently from neutron scattering measurements, are used for calculating the Curie temperatures with the formulas derived from the mean-field Hamiltonian. It is found that the calculated Curie temperatures match well with that obtained by fitting the magnetic susceptibility curves to the modified Curie-Weiss law. For the polarized Fe K-edge x-ray absorption spectra of single-crystal LiFePO4, a different feature assignment for the 1s4p transition ...

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)

CERN Document Server

Brachytherapy is a radiotherapeutic modality that makes use of radionuclides to deliver a high radiation dose to a well-defined volume while sparing surrounding healthy structures. At the National Institute for Cancer Research of Genova a High Dose Rate remote afterloading system provides Ir(192) endocavitary brachytherapy treatments. We studied the possibility to use the Geant4 Monte Carlo simulation toolkit in brachytherapy for calculation of complex physical parameters, not directly available by experiment al measurements, used in treatment planning dose deposition models.

International Nuclear Information System (INIS)

The neutron-rich Fe isotopes from A=61 to 66 were studied through multinucleon transfer reactions by bombarding a "2"3"8U target with a 400 MeV "6"4Ni beam. Unambiguous identification of prompt #gamma# rays belonging to each nucleus was achieved using coincidence relationships with the ions detected in a high-acceptance magnetic spectrometer. The new data extend our knowledge of the level structure of Fe isotopes, which is discussed in terms of the systematics of the region and compared with large-scale shell-model calculations.

CERN Document Server

We present numerical calculations for cesium and mercury to estimate the sensitivity of the scattering length to the variation of the fine structure constant alpha. The method used follows ideas Chin and Flambaum [Phys. Rev. Lett. 96, 230801 (2006)], where the sensitivity to the variation of the electron to proton mass ratio, beta, was considered. We demonstrate that for heavy systems, the sensitivity to variation of alpha is of the same order of magnitude as to variation of beta. Near narrow Feshbach resonances the enhancement of the sensitivity may exceed nine orders of magnitude.

Energy Technology Data Exchange (ETDEWEB)

For over 50 years, electron beams have been an important modality for providing an accurate dose of radiation to superficial cancers and disease and for limiting the dose to underlying normal tissues and structures. This review looks at many of the important contributions of physics and dosimetry to the development and utilization of electron beam therapy, including electron treatment machines, dose specification and calibration, dose measurement, electron transport calculations, treatment and treatment-planning tools, and clinical utilization, including special procedures. Also, future changes in the practice of electron therapy resulting from challenges to its utilization and from potential future technology are discussed. (review)

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In this paper, the authors use free field techniques in D = 2 string theory t calculate the perturbation of the special state algebras when the cosmological constant is turned on. In particular, the authors find that the 'ground cone' preserved by the ring structure is promoted to a three-dimensional hyperboloid as conjectured by Witten. On the other hand, the perturbed (1,1) current algebra of moduli deformations is computed completely, and no simple geometrical interpretation is found. The authors also quote some facts concerning the Liouville matrix a model dictionary in this class of theories.

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Westinghouse Electric Germany GmbH has developed fluid dynamic models for medium-actuated armatures using the thermal hydraulic code RELAP5 in order to reach a more realistic description of the armature behavior including fluid-structure interactions in case of transient flow conditions in piping systems. The contribution is concerned with the modeling of damped check valves. The model allows the description of the behavior during opening and closure of a check armature. The calculated results show good agreement with the available measured data.

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We present ab-initio calculations of the electronic structure of small Fe clusters (1-9 atoms) on Ni(001), Ni(111), Cu(001) and Cu(111) surfaces. Our focus is on the spin moments and their dependence on cluster size and shape. We derive a simple quantitative rule that relates the moment of each Fe atom linearly to its coordination number. Thus, for an arbitrary Fe cluster the spin moment of the cluster and of the individual Fe atoms can be readily found if the positions of the atoms are known. (orig.)

International Nuclear Information System (INIS)

We estimate the optimum electric field at the sheath edge and the minimum interval among the nanotubes to promote the growth of armchair-type nanotubes (metallic character) as a function of the tube length. On the basis of the electric charge distribution in a nanotube and the optimum electric filed E*_1 at the tip of a nanotube evaluated using the Hueckel-Poisson method, we calculate the structure of the electric field lines outside a nanotube in the sheath region. As the tube length increases, the E*_1 decreases. To maintain the chemical activity at the tip, the sheath electric field must be decreased. We show the decreasing rate of the sheath field to the tube length.

Energy Technology Data Exchange (ETDEWEB)

The structure of the low-lying levels of the [sup 91]Zr nucleus is discussed in a framework of the cluster-phonon coupling model. In order to describe simultaneously positive- and negative-parity states, octupole as well as quadrupole vibrations of the [sup 88]Sr core are allowed. The cluster states include two single protons coupled to a single neutron. The residual interaction among the cluster particles is assumed to be the modified surface [delta] interaction. Energy levels and electromagnetic properties are calculated and compared with the experimental data.

British Library Electronic Table of Contents (United Kingdom)

The thermodynamic characteristics of adsorption of iodobenzene, 2-iodothiophene, and 1- and 2-iodoadamantanes on the surface of graphitized thermal carbon black were determined experimentally. The influence of the special features of the molecular structure of the adsorbates on the thermodynamic characteristics of adsorption was studied. The atom-atom approximation of the semiempirical molecular-statistical theory of adsorption was used to calculate the thermodynamic characteristics of adsorption of the adsorbates using the newly determined potential function parameters of pair intermolecular interaction (?(r)) of I with C atoms of the basal graphite face. For the example of isostructural monohalogenated benzenes, thiophenes, and adamantanes, a comparative analysis of the contributions of ...

Energy Technology Data Exchange (ETDEWEB)

We present an efficient parallel algorithm and its implementation for computing the diagonal of $H^-1$ where $H$ is a 2D Kohn-Sham Hamiltonian discretized on a rectangular domain using a standard second order finite difference scheme. This type of calculation can be used to obtain an accurate approximation to the diagonal of a Fermi-Dirac function of $H$ through a recently developed pole-expansion technique \\cite{LinLuYingE2009}. The diagonal elements are needed in electronic structure calculations for quantum mechanical systems \\citeHohenbergKohn1964, KohnSham 1965,DreizlerGross1990. We show how elimination tree is used to organize the parallel computation and how synchronization overhead is reduced by passing data level by level along this tree using the technique of local buffers and relative indices. We analyze the performance of our implementation by examining its load balance and communication overhead. We show that ...

Energy Technology Data Exchange (ETDEWEB)

Many features from the background for an intensified application of fracture mechanics concepts in many industries world-wide. These include requirements for a permanent increase of the level of performance of technical components and structures by the introduction of new materials, joining technologies and design principles, the problem of ageing components and life extension, an increased emphasis on non-destructive in-service inspection combined with improved NDT techniques, and also a number of failure events caused by fatigue and fracture The aim of the present paper is to give a brief state-of-the-art review on how fracture mechanics is applied in different industrial branches today. This is based on standards and guidelines in the aerospace industry, in the nuclear and fossil power generation, in the chemical and petrochemical and the pipeline industry, in civil engineering, offshore technique and other fields. Based on the review an outlook is given on a ...

Energy Technology Data Exchange (ETDEWEB)

Purpose: to compare several morphometric parameters in MRI with the functional status of the articular disc in a large patient group suffering from internal derangement (ID) of the temporomandibular joint (TMJ). Materials and methods: in a retrospective study, 320 analyzable high resolution MRI examinations of the TMJs obtained in a 1.5 T unit were evaluated in 184 patients with clinically suspected ID. The analysis included the anatomical structures and a number of morphometric parameters previously described in the literature. The parameters were compared with the position of the articular disc. Results: the disc position was categorized as ''normal'' (NDP, 21.9%, n = 70), ''anterior displacement with reduction on opening'' (AMR, 51.6%, n = 165) and ''anterior displacement without reduction on opening'' (AOR, 26.6%, n = 85). With increasing disc ...

Energy Technology Data Exchange (ETDEWEB)

A model for combined mass and heat transfer during nonisothermal gas absorption in a two-phase gas- liquid bubbly medium with a high gas content and/or large times of gas-liquid contact is suggested. Diffusion and thermal interactions between bubbles is taken into account in the approximation of a cellular model of a bubbly medium whereby a bubbly medium is viewed as a periodic structure consisting of identical spherical cells with periodic boundary conditions at a cell boundary. Distribution of concentration of dissolved gas, temperature distribution in liquid and coefficients of mass and heat transfer during nonisothermal absorption of a soluble pure gas from a bubble by liquid are determined. In the limiting case of absorption without heat release the derived formulas recover the expressions for isothermal absorption. (orig.). With 1 fig., 1 tab. [Deutsch] Es wird ein Modell vorgestellt, das den kombinierten Waerme- und Stoffaustausch waehrend der ...

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Purpose: To assess the new method of 3-dimensional echocardiography in comparison to the 'gold standard' MRI as to its ability to calculate left ventricular volumes in patients with congenital heart disease. Materials and methods: Eighteen patients between the ages of 3.9 to 37.3 years (mean: 12.8{+-}9.7) with a geometrically abnormal left ventricle were examined using a 1.5 T scanner with a fast gradient-echo sequence (TR=14 ms, TE=2.6-2.9 ms, FOV=300-400 mm, flip angle=20 , matrix=128:256, slice thickness=5 mm, retrospective gating) in multislice-multiphase technique. Transthoracic 3D-echocardiography was performed with a 3.5 MHz transducer and a Tomtec {sup trademark} (Munich, Germany) system for 3D reconstruction. Results: Volume calculation was possible in all patients with 3D-echocardiography, but the muscle mass calculation only succeeded in 11 to 18 patients (61%) due to inadequate visualization of ...

International Nuclear Information System (INIS)

Background and purpose: A series of phase I/II clinical trials are being initiated in several UK centres to explore the use of dose-escalated schedules for the treatment of non-small cell lung cancer (NSCLC). Among them the IDEAL-CRT trial (ISRCTN12155469) will investigate the introduction of individualised 'isotoxic' treatment schedules based on the relative mean lung normalised total dose (rNTDmean), an estimator related to lung toxicity. Since treatment planning will be performed using different treatment planning systems (TPSs), for the quality assurance of the trial we have carried out work to quantify the influence of dose calculation algorithms based on the determination of rNTDmean and on the choice of individualised prescription doses. Material and methods: Twenty-five patient plans with stage I, II and III NSCLC were calculated, with the same prescription dose, using the Adaptive Convolve (AC) and Collapsed Cone (CC) algorithms of the ...

International Nuclear Information System (INIS)

The electronic band structure, transport properties, and lattice dynamics in AuX_2 (X = Al, Ga and In) under high pressure have been extensively studied with full potential linearized augmented plane wave and pseudopotential plane wave methods. The theoretical results for the electronic band structure and Fermi surface reveal pressure-induced electronic topological transitions (ETTs) in AuGa_2 and AuIn_2, while they are absent in AuAl_2, in excellent agreement with the experimental observations. Moreover, calculations of the transport properties at different pressures reveal subtle changes in the band structure close to the Fermi surface of the three intermetallic compounds. It is clear that the anomalies in transport properties are due to ETTs. Interestingly, a pressure-induced soft transverse acoustic (TA) phonon mode is identified only in AuGa_2. The TA phonon instability at the Brillouin zone ...

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. Structural transitions which occur at 25 and 53 kbars may be related ...

International Nuclear Information System (INIS)

Distributed Bragg reflectors (DBRs) composed of In_0_._5Al_0_._5P/In_0_._5(Al_yGa_1_-_y)_0_._5P quarter-wave layers have been prepared using metalorganic vapor phase epitaxy. The structures were grown over a wide range of high-index layer composition (0#<=#y#<=#0.6) and peak reflectivity wavelength (720 nm#<=##lambda##<=#565 nm, covering the spectrum from deep red to green). In all cases observed and calculated reflectance spectra were in excellent agreement. Using these DBRs, an undoped all-phosphide visible vertical cavity surface-emitting laser structure was grown. Under pulsed optical excitation at room temperature, lasing was obtained at a wavelength of #lambda##approx#670 nm, with a threshold power density comparable to that observed from similar structures prepared using AlAs/AlGaAs DBRs.

Energy Technology Data Exchange (ETDEWEB)

Similar to stand-alone ER-MCFC power systems industrial ammonia production facilities include hydrogen-rich synthesis-gas production. Therefore, integration of ER-MCFC stacks in a conventional industrial ammonia plant was investigated. By preliminary process design calculations three promising process structures were evaluated: (1) ER-MCFC is fed by the ammonia plant`s steam-reformer; anode off-gas to firing (2) similar to structure 1; in this case the anode off-gas is redirected to the ammonia process (3) ER-MCFC is fed by ammonia-synthesis purge gas The results indicate that for options 1 and 3 a return-on-investment for the ER-MCFC of around 8% is achievable at a stack cost of $250/kW and a revenue of 7c/kWh. Option 2 is not profitable, because of the associated reduction in ammonia production. The degree of hydrogen-utilization in the ER-MCFC to be selected for maximum profit varies with the process ...

International Nuclear Information System (INIS)

The accuracy of dose computation within the lungs depends strongly on the performance of the calculation algorithm in regions of electronic disequilibrium that arise near tissue inhomogeneities with large density variations. There is a lack of data evaluating the performance of highly developed analytical dose calculation algorithms compared to Monte Carlo computations in a clinical setting. We compared full Monte Carlo calculations (performed by our Monte Carlo dose engine MCDE) with two different commercial convolution/superposition (CS) implementations (Pinnacle-CS and Helax-TMS's collapsed cone model Helax-CC) and one pencil beam algorithm (Helax-TMS's pencil beam model Helax-PB) for 10 intensity modulated radiation therapy (IMRT) lung cancer patients. Treatment plans were created for two photon beam qualities (6 and 18 MV). For each dose calculation algorithm, patient, and beam quality, the ...

Energy Technology Data Exchange (ETDEWEB)

High-precision laser spectroscopy on lithium isotopes is of fundamental interest, experimentally as well as theoretically. The lithium atom has long served as a test system for the calculation of various atomic properties in few-electron atoms and significant advances have been made in the last decade[1-3]. Recently, calculations of transition energies for the 22S1/2 -> 32S1/2 and the 22S1/2 -> 22P1/2, 3/2 transitions and of the mass-dependant isotope shift (IS) in these transitions have been reported with a relative accuracy of better than 1 X 10-7 and 5 x 10-6, respectively[4, 5]. These calculations are the foundation for experimental efforts, currently underway at GSI Darmstadt, Germany, to determine the root-mean-square (rms) charge radius of the unstable lithium isotopes[6, 7]. The basic principle is that if all mass-dependent contributions to the IS can be calculated with sufficient ...

Energy Technology Data Exchange (ETDEWEB)

Full text of publication follows: A porous media solution PORFLO has been developed for the 3-dimensional two-phase flow by describing the process facility in Cartesian or cylindrical coordinates. The local porosity fraction is applied for distinguishing the fluid filled volumes from the solid structures. The solid structure contribute the two-phase flow through the wall friction, flow area and heat transfer. Optionally the solid structure may contain primary liquid of steam generators, steam in the higher temperature and pressure to be condensed or electrical heating power. By using these optional boundary conditions three different process facilities have been analysed. The thermohydraulic solution based on 5-equation approach, where the conservation equations are solved for the liquid and gas (vapour) mass, mixture momentum (giving the velocity only for the mixture), liquid and gas energy, is described shortly. In ...

International Nuclear Information System (INIS)

A systematic study for the materials design of III-V and II-VI compound-based ferromagnetic diluted magnetic semiconductors is given based on ab initio calculations within the local spin density approximation. The electronic structures of 3d-transition-metal-atom-doped GaN and Mn-doped InN, InP, InAs, InSb, GaN, GaP, GaAs, GaSb, AlN, AlP, AlAs and AlSb were calculated by the Korringa-Kohn-Rostoker method combined with the coherent potential approximation. It is found that the ferromagnetic ground states are readily achievable in V-, Cr- or Mn-doped GaN without any additional carrier doping treatments, and that InN is the most promising candidate for high-T_C ferromagnet. A simple explanation of the systematic behavior of the magnetic states in III-V and II-VI compound-based diluted magnetic semiconductors is also given. It is also shown that V or Cr-doped ZnS, ZnSe, and ZnTe are ferromagnetic without p- or n-type doping ...

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The report published in 2003 by the European committee on the risk of irradiation (C.E.R.I.) criticizes a part of the ICRP recommendations relative to the internal contaminations.Consequently, I.R.S.N. wishes to supply its own analysis. The present report points the questions linked to the internal contamination and to the difficulties inherent to the risk incurred after chronic exposure.Consequently it does not treat all the problems of the workers and populations radiation protection. (N.C.)

International Nuclear Information System (INIS)

French ... Orig. Title Scintigraphie osseuse quantifiee chez l'enfant et l'adolescent - repartition selon l'age des taux de fixation de diverses pieces osseuses normales.

International Nuclear Information System (INIS)

French English ... Orig. Title Imagerie IRM des lesions focales hepatiques avec les antennes de surface en reseau phase (phased array): apnee ou imagerie haute resolution?.