Proposed industrial recovered materials utilization targets for the metals and metal-products industry

Energy Technology Data Exchange (ETDEWEB)

None

1979-05-01

The introductory chapter provides a discussion of the factors that affect the recovery and reuse of secondary materials and the competition between the primary and secondary metals industries. It discusses these industries in terms of resource characteristics, industry technology, pollution control requirements, market structure, the economics of recycling, and the issues involved in econometrically estimating scrap supply response behavior. It further presents the methodology established by DOE for the metals, textiles, rubber, and pulp and paper industries. The areas in which government policies might have a significant impact on the utilization of primary and secondary metals and on any recycling targets between now and 1987 are noted. Chapter 3 presents general profiles for the major industrial segments comprising SIC 33. The profiles include such topics as industry structure, process technology, materials and recycling flow, and future trends. Chapter 4 specifically covers the evaluation of recycling targets for the ferrous, aluminum, copper, zinc, and lead industries. (MCW)

Preparation of self-supporting thin metal target films

International Nuclear Information System (INIS)

Wang Xiuying; Ge Suxian; Yin Jianhua; Yin Xu; Jin Genming

1989-01-01

The preparation method and equipment for thin metal self-supporting target without oil contamination are described. The influence of target films contaminated by oil vapor on accuracy of nuclear-physics experimental data are also discussed. The analytical results on carbon content in the prepared films of three elements show that the equipment is very effective for eliminating contamination

High-power spallation target using a heavy liquid metal free surface flow

International Nuclear Information System (INIS)

Litfin, K.; Fetzer, J.R.; Batta, A.; Class, A.G.; Wetzel, Th.

2015-01-01

A prototype of a heavy liquid metal free surface target as proposed for the multi-purpose hybrid research reactor for high-tech applications in Mol, Belgium, has been set up and experimentally investigated at the Karlsruhe Liquid Metal Laboratory. A stable operation was demonstrated in a wide range of operating conditions and the surface shape was detected and compared with numerical pre-calculations employing Star-CD. Results show a very good agreement of experiment and numerical predictions which is an essential input for other windowless target designs like the META:LIC target for the European Spallation Source. (author)

Irradiation tests of 99Mo isotope production targets employing uranium metal foils

International Nuclear Information System (INIS)

Hofman, G.L.; Wiencek, T.C.; Wood, E.L.; Snelgrove, J.L.; Suripto, A.; Nasution, H.; Lufti-Amin, D.; Gogo, A.

1996-01-01

Most of the world's supply of 99 mTc for medical purposes is currently produced from the decay of 99 Mo derived from the fissioning of high-enriched uranium (HEU). Substitution of low-enriched uranium (LEU) metal foils for the HEU UO 2 used in current target designs will allow equivalent 99 Mo yields with little change in target geometries. Substitution of uranium metal for uranium alloy and aluminide in other target designs will also allow the conversion of HEU to LEU. Several uranium-metal-foil targets have been fabricated at ANL and irradiated to prototypic burnup in the Indonesian RSG-GAS reactor. Postirradiation examination of the initial test indicated that design modifications were required to allow the irradiated foil to be removed for chemical processing. The latest test has shown good irradiation behavior, satisfactory dismantling and foil removal when the U-foil is separated from its containment by metallic, fission-recoil absorbing barriers. (author)

Irradiation tests of 99Mo isotope production targets employing uranium metal foils

International Nuclear Information System (INIS)

Hofman, G.L.; Wiencek, T.C.; Wood, E.L.; Snelgrove, J.L.; Suripto, A.; Nasution, H.; Lufti-Amin, D.; Gogo, A.

1996-01-01

Most of the world's supply of 99m Tc for medical purposes is currently produced form the decay of 99 Mo derived from the fissioning of high-enriched uranium (HEU). Substitution of low-enriched uranium (LEU) metal foils for the HEU UO 2 used in current target designs will allow equivalent 99 Mo yields with little change in target geometries. Substitution of uranium metal for uranium alloy and aluminide in other target designs will also allow the conversion of HEU to LEU. Several uranium-metal-foil targets have been fabricated at ANL and irradiated to prototypic burnup in the Indonesian RSG-GAS reactor. Postirradiation examination of the initial test indicated that design modifications were required to allow the irradiated foil to be removed for chemical processing. The latest test has shown good irradiation behavior, satisfactory dismantling and foil removal when the U-foil is separated from its containment by metallic, fission-recoil absorbing barriers

Modeling film uniformity and symmetry in ionized metal physical vapor deposition with cylindrical targets

International Nuclear Information System (INIS)

Lu Junqing; Yang Lin; Yoon, Jae Hong; Cho, Tong Yul; Tao Guoqing

2008-01-01

Severe asymmetry of the metal deposits on the trench sidewalls occurs near the wafer edge during low pressure ionized metal physical vapor deposition of Cu seed layer for microprocessor interconnects. To investigate this process and mitigate the asymmetry, an analytical view factor model based on the analogy between metal sputtering and diffuse thermal radiation was constructed to investigate deposition uniformity and symmetry for cylindrical target sputtering in low pressure (below 0.1 Pa) ionized Cu physical vapor deposition. The model predictions indicate that as the distance from the cylindrical target to wafer increases, the metal film thickness becomes more uniform across the wafer and the asymmetry of the metal deposits at the wafer edge increases significantly. These trends are similar to those for planar targets. To minimize the asymmetry, the height of the cylindrical target should be kept at a minimum. For cylindrical targets, the outward-facing sidewall of the trench could receive more direct Cu fluxes than the inward-facing one when the target to wafer distance is short. The predictions also indicate that increasing the diameter of the cylindrical target could significantly reduce the asymmetry in metal deposits at the wafer edge and make the film thickness more uniform across the wafer

Uranium fluoride and metallic uranium as target materials for heavy-element experiments at SHIP

Energy Technology Data Exchange (ETDEWEB)

Kindler, Birgit [Gesellschaft fuer Schwerionenforschung (GSI), Planckstrasse 1, D-64291 Darmstadt (Germany)], E-mail: b.kindler@gsi.de; Ackermann, Dieter; Hartmann, Willi; Hessberger, Fritz Peter; Hofmann, Sigurd; Huebner, Annett; Lommel, Bettina; Mann, Rido; Steiner, Jutta [Gesellschaft fuer Schwerionenforschung (GSI), Planckstrasse 1, D-64291 Darmstadt (Germany)

2008-06-01

In this contribution we describe the production and application of uranium targets for synthesis of heavy elements. The targets are prepared from uranium fluoride (UF{sub 4}) and from metallic uranium with thin carbon foils as backing. Targets of UF{sub 4} were produced by thermal evaporation in a similar way as the frequently applied targets out of Bi, Bi{sub 2}O{sub 3}, Pb, PbS, SmF{sub 3}, and NdF{sub 3,} prepared mostly from isotopically enriched material [Birgit Kindler, et al., Nucl. Instr. and Meth. A 561 (2006) 107; Bettina Lommel, et al., Nucl. Instr. and Meth. A 561 (2006) 100]. In order to use more intensive beams and to avoid scattering of the reaction products in the target, metallic uranium is favorable. However, evaporation of metallic uranium is not feasible at a sustainable yield. Therefore, we established magnetron sputtering of metallic uranium. We describe production and properties of these targets. First irradiation tests show promising results.

Metal coatings for laser fusion targets by electroplating

International Nuclear Information System (INIS)

Illige, J.D.; Yu, C.M.; Letts, S.A.

1980-01-01

Metal coated laser fusion targets must be dense, uniform spherically symmetric to within a few percent of their diameters and smooth to better than a few tenths of a micron. Electroplating offers some unique advantages including low temperature deposition, a wide choice of elements and substantial industrial plating technology. We have evaluatd electroless and electroplating systems for gold and copper, identified the factors responsible for small grain size, and plated glass microspheres with both metals to achieve smooth surfaces and highly symmetric coatings. We have developed plating cells which sustain the microspheres in continuous random motion during plating. We have established techniques for deposition of the initial conductive adherent layer on the glass microsphere surface. Coatings as thick as 15 μm have been made. The equipment is simple, relatively inexpensive and may be adopted for high volume production of laser fusion targets

Review of Grain Refinement of Cast Metals Through Inoculation: Theories and Developments

Science.gov (United States)

Liu, Zhilin

2017-10-01

The inoculation method of grain refinement is widely used in research and industry. Because of its commercial and engineering importance, extensive research on the mechanisms/theories of grain refinement and development of effective grain refiners for diverse cast metals/alloys has been conducted. In 1999, Easton and St. John reviewed the mechanisms of grain refinement of cast Al alloys. Since then, grain refinement in alloys of Al, Mg, Fe, Ti, Cu, and Zn has evolved a lot. However, there is still no full consensus on the mechanisms/theories of grain refinement. Moreover, some new grain refiners developed based on the theories do not ensure efficient grain refinement. Thus, the factors that contribute to grain refinement are still not fully understood. Clarification of the prerequisite issues that occur in grain refinement is required using recent theories. This review covers multiple metals/alloys and developments in grain refinement from the last twenty years. The characteristics of effective grain refiners are considered from four perspectives: effective particle/matrix wetting configuration, sufficiently powerful segregating elements, preferential crystallographic matching, and geometrical features of effective nucleants. Then, recent mechanisms/theories on the grain refinement of cast metals/alloys are reviewed, including the peritectic-related, hypernucleation, inert nucleant, and constitutional supercooling-driven theories. Further, developments of deterministic and probabilistic modeling and nucleation crystallography in the grain refinement of cast metals are reviewed. Finally, the latest progress in the grain refinement of cast Zn and its alloys is described, and future work on grain refinement is summarized.

Study of the dynamic fragmentation of laser shock-loaded metallic target

International Nuclear Information System (INIS)

Lescoute, E.

2010-01-01

The irradiation of a metallic target by a high power laser pulse induces a shock wave in the material. Under some conditions, it leads to the production of high velocity ejecta which can damage the optical environment (lenses, mirrors, windows, etc.). With the ongoing development of high energy laser facilities designed to achieve inertial confinement fusion, such as the Laser MegaJoule in France or the National Ignition Facility in the USA, the question of debris ejection from metallic samples subjected to intense laser irradiation has become a key issue. It is necessary to understand fragmentation processes induced by laser shock, and to anticipate and quantify generated fragments, in order to design suitable protections and experiments, and to preserve laser facilities. The main fragmentation processes which can occur in a laser-shock-loaded metallic target and generate high velocity ejecta are: (i) micro-jetting, which occurs upon reflection of the incident compressive front from the free surface, (ii) spallation, which is due to the later interaction of the release wave reflected from that surface with the incident unloading wave and (iii) dynamic punching of thin targets. Experimental campaigns have been performed on high energy laser facilities in the Centre d'Etudes Scientifiques et Techniques d'Aquitaine (CESTA, CEA, Alise facility) and in the Laboratoire pour l'Utilisation des Lasers Intenses (LULI, Ecole Polytechnique, LULI 2000 facility). Gold and aluminium have been mainly studied because they are the two main metallic components of the target which will be used to achieved the inertial confinement fusion. Specific diagnostics have been developed and used during these experiments to study the dynamic fragmentation: transverse shadowgraphy, free surface velocity measurement and recovery of generated fragments. Experimental results have been compared with numerical predictions obtained with a bi-dimensional hydrodynamic code, where a specific numerical

Analysis of metal-matrix composite structures. I - Micromechanics constitutive theory. II - Laminate analyses

Science.gov (United States)

Arenburg, R. T.; Reddy, J. N.

1991-01-01

The micromechanical constitutive theory is used to examine the nonlinear behavior of continuous-fiber-reinforced metal-matrix composite structures. Effective lamina constitutive relations based on the Abouli micromechanics theory are presented. The inelastic matrix behavior is modeled by the unified viscoplasticity theory of Bodner and Partom. The laminate constitutive relations are incorporated into a first-order deformation plate theory. The resulting boundary value problem is solved by utilizing the finite element method. Attention is also given to computational aspects of the numerical solution, including the temporal integration of the inelastic strains and the spatial integration of bending moments. Numerical results the nonlinear response of metal matrix composites subjected to extensional and bending loads are presented.

Thermophysical properties of simple liquid metals: A brief review of theory

Science.gov (United States)

Stroud, David

1993-01-01

In this paper, we review the current theory of the thermophysical properties of simple liquid metals. The emphasis is on thermodynamic properties, but we also briefly discuss the nonequilibrium properties of liquid metals. We begin by defining a 'simple liquid metal' as one in which the valence electrons interact only weakly with the ionic cores, so that the interaction can be treated by perturbation theory. We then write down the equilibrium Hamiltonian of a liquid metal as a sum of five terms: the bare ion-ion interaction, the electron-electron interaction, the bare electron-ion interaction, and the kinetic energies of electrons and ions. Since the electron-ion interaction can be treated by perturbation, the electronic part contributes in two ways to the Helmholtz free energy: it gives a density-dependent term which is independent of the arrangement of ions, and it acts to screen the ion-ion interaction, giving rise to effective ion-ion pair potentials which are density-dependent, in general. After sketching the form of a typical pair potential, we briefly enumerate some methods for calculating the ionic distribution function and hence the Helmholtz free energy of the liquid: monte Carlo simulations, molecular dynamics simulations, and thermodynamic perturbation theory. The final result is a general expression for the Helmholtz free energy of the liquid metal. It can be used to calculate a wide range of thermodynamic properties of simple metal liquids, which we enumerate. They include not only a range of thermodynamic coefficients of both metals and alloys, but also many aspects of the phase diagram, including freezing curves of pure elements and phase diagrams of liquid alloys (including liquidus and solidus curves). We briefly mention some key discoveries resulting from previous applications of this method, and point out that the same methods work for other materials not normally considered to be liquid metals (such as colloidal suspensions, in which the

Theory of targets and modern radiobiology

International Nuclear Information System (INIS)

Krasavin, E.A.; Kozubek, S.

1988-01-01

Detailed analysis of the history of classical radiobiology concepts was carried out and N.V. Timofeev-Resovskiy leading role in the formation of cell radiobiology was shown. Synthesis of penetration principle, target theory, microdosimetry, genetics and molecular radiobiology, disclosure of damage mechanisms of cell DNA by ionizing different LET radiation of, as well as, main mechanisms of cell repair have allowed to explain the nature of cell all radiobiological reactions

Research on Ground Motion Metal Target Based on Rocket Projectile by Using Millimeter Wave Radiometer Technology

Directory of Open Access Journals (Sweden)

Zhang Dongyang

2014-06-01

Full Text Available How to detect the ground motion metal target effectively is an important guarantee for precision strike in the process of Rocket Projectile flight. Accordingly and in view of the millimeter- wave radiation characteristic of the ground motion metal target, a mathematical model was established based on Rocket Projectile about millimeter-wave detection to the ground motion metal target. Through changing various parameters in the process of Rocket Projectile flight, the detection model was studied by simulation. The parameters variation and effective range of millimeter wave radiometer were obtained in the process of rotation and horizontal flight. So a certain theoretical basis was formed for the precision strike to the ground motion metal target.

Mercury purification in the megawatt liquid metal spallation target of EURISOL-DS

CERN Document Server

Neuhausen, Joerg; Eller, Martin; Schumann, Dorothea; Eichler, Bernd; Horn, Susanne

High power spallation targets are going to be used extensively in future research and technical facilities such as spallation neutron sources, neutrino factories, radioactive beam facilities or accelerator driven systems for the transmutation of long-lived nuclear waste. Within EURISOL-DS, a 4 MW liquid metal spallation target is designed to provide neutrons for a fission target, where neutron rich radionuclides will be produced. For the spallation target, mercury is planned to be used as target material. A large amount of radionuclides ranging from atomic number Z=1 to 81 will be produced in the liquid metal during long term irradiation. It is planned to remove those radionuclides by chemical or physicochemical methods to reduce its radioactivity. For the development of a purification procedure, knowledge about the chemical state of the different elements present in the mixture is required. We present a general concept of applicable separation techniques in a target system and show some results of experiment...

Ab initio theory of noble gas atoms in bcc transition metals.

Science.gov (United States)

Jiang, Chao; Zhang, Yongfeng; Gao, Yipeng; Gan, Jian

2018-06-18

Systematic ab initio calculations based on density functional theory have been performed to gain fundamental understanding of the interactions between noble gas atoms (He, Ne, Ar and Kr) and bcc transition metals in groups 5B (V, Nb and Ta), 6B (Cr, Mo and W) and 8B (Fe). Our charge density analysis indicates that the strong polarization of nearest-neighbor metal atoms by noble gas interstitials is the electronic origin of their high formation energies. Such polarization becomes more significant with an increasing gas atom size and interstitial charge density in the host bcc metal, which explains the similar trend followed by the unrelaxed formation energies of noble gas interstitials. Upon allowing for local relaxation, nearby metal atoms move farther away from gas interstitials in order to decrease polarization, albeit at the expense of increasing the elastic strain energy. Such atomic relaxation is found to play an important role in governing both the energetics and site preference of noble gas atoms in bcc metals. Our most notable finding is that the fully relaxed formation energies of noble gas interstitials are strongly correlated with the elastic shear modulus of the bcc metal, and the physical origin of this unexpected correlation has been elucidated by our theoretical analysis based on the effective-medium theory. The kinetic behavior of noble gas atoms and their interaction with pre-existing vacancies in bcc transition metals have also been discussed in this work.

Photoactivatable metal complexes: from theory to applications in biotechnology and medicine.

Science.gov (United States)

Smith, Nichola A; Sadler, Peter J

2013-07-28

This short review highlights some of the exciting new experimental and theoretical developments in the field of photoactivatable metal complexes and their applications in biotechnology and medicine. The examples chosen are based on some of the presentations at the Royal Society Discussion Meeting in June 2012, many of which are featured in more detail in other articles in this issue. This is a young field. Even the photochemistry of well-known systems such as metal-carbonyl complexes is still being elucidated. Striking are the recent developments in theory and computation (e.g. time-dependent density functional theory) and in ultrafast-pulsed radiation techniques which allow photochemical reactions to be followed and their mechanisms to be revealed on picosecond/nanosecond time scales. Not only do some metal complexes (e.g. those of Ru and Ir) possess favourable emission properties which allow functional imaging of cells and tissues (e.g. DNA interactions), but metal complexes can also provide spatially controlled photorelease of bioactive small molecules (e.g. CO and NO)--a novel strategy for site-directed therapy. This extends to cancer therapy, where metal-based precursors offer the prospect of generating excited-state drugs with new mechanisms of action that complement and augment those of current organic photosensitizers.

44gSc from metal calcium targets for PET

DEFF Research Database (Denmark)

Severin, Gregory; Gagnon, K.; Engle, J. W.

2012-01-01

A low-cost and efficient method for producing pre-clinical scale quantities of 44gSc is presented. Production involves proton irradiation of natural unenriched calcium metal followed by rapid separation of radioscandium from the target using hydroxmate functionalized resin.© 2012 American Institute...

Quantum kinetic theory of metal clusters in an intense electromagnetic field

Directory of Open Access Journals (Sweden)

M.Bonitz

2004-01-01

Full Text Available A quantum kinetic theory for weakly inhomogeneous charged particle systems is derived within the framework of nonequilibrium Green's functions. The results are of relevance for valence electrons of metal clusters as well as for confined Coulomb systems, such as electrons in quantum dots or ultracold ions in traps and similar systems. To be specific, here we concentrate on the application to metal clusters, but the results are straightforwardly generalized. Therefore, we first give an introduction to the physics of correlated valence electrons of metal clusters in strong electromagnetic fields. After a brief overview on the jellium model and the standard density functional approach to the ground state properties, we focus on the extension of the theory to nonequilibrium. To this end a general gauge-invariant kinetic theory is developed. The results include the equations of motion of the two-time correlation functions, the equation for the Wigner function and an analysis of the spectral function. Here, the concept of an effective quantum potential is introduced which retains the convenient local form of the propagators. This allows us to derive explicit results for the spectral function of electrons in a combined strong electromagnetic field and a weakly inhomogeneous confinement potential.

Experimental study of the features of the running part liquid metal target on lead-bismuth alloy

International Nuclear Information System (INIS)

Beznosov, A.V.; Meluzov, A.G.; Novozhilova, O.O.; Efanov, A.D.

2007-01-01

The results of experimental investigations of the through part of a full-scale liquid metal target of an accelerator-control system, where the working cavity of the target communicates directly with the particle accelerator cavity, are presented. Two design variants were investigated - with vertical and horizontal orientation of the target axis in space and spinning of the flow in front of the nozzle adapter located in front of the entrance of the eutectic into the working cavity of the target. The profiles obtained for the free coolant surface with liquid metal flowing through vertically and horizontally positioned targets are presented. It is confirmed that when the pressure of the free surface of the liquid metal corresponds to the pressure in the accelerator cavity it is possible that liquid metal will not flow into the cavity simulating the connecting piece for inflow of accelerated particles with the piece oriented vertically or horizontally [ru

Liquid metal targets for high-power applications : pulsed heating and shock hydrodynamics

International Nuclear Information System (INIS)

Hassanein, A.

2000-01-01

Significant interest has recently focused on the use of liquid-metal targets flowing with high velocities for various high-power nuclear and high-energy physics applications such as fusion reactor first-walls, the Spallation Neutron Source, Isotope Separation On Line, and Muon Collider projects. This is because the heat generated in solid targets due to beam or plasma bombardment cannot be removed easily and the resulting thermal shock damage could be a serious lifetime problem for long-term operation. More recently, the use of free or open flying-liquid jets has been proposed for higher-power-density applications. The behavior of a free-moving liquid mercury or gallium jet subjected to proton beam deposition in a strong magnetic field has been modeled and analyzed for the Muon Collider project. Free-liquid-metal jets can offer significant advantages over conventional solid targets, particularly for the more demanding and challenging high-power applications. However, the use of free-moving liquid-metal targets raises a number of new and challenging problems such as instabilities of the jet in a strong magnetic field, induced eddy-current effects on jet shape, thermal-shock formation, and possible jet fragmentation. Problems associated with shock heating of liquid jets in a strong magnetic field are analyzed in this study

Density functional theory studies of transition metal nanoparticles in catalysis

DEFF Research Database (Denmark)

Greeley, Jeffrey Philip; Rankin, Rees; Zeng, Zhenhua

2013-01-01

Periodic Density Functional Theory calculations are capable of providing powerful insights into the structural, energetics, and electronic phenomena that underlie heterogeneous catalysis on transition metal nanoparticles. Such calculations are now routinely applied to single crystal metal surfaces...... and to subnanometer metal clusters. Descriptions of catalysis on truly nanosized structures, however, are generally not as well developed. In this talk, I will illustrate different approaches to analyzing nanocatalytic phenomena with DFT calculations. I will describe case studies from heterogeneous catalysis...... and electrocatalysis, in which single crystal models are combined with Wulff construction-based ideas to produce descriptions of average nanocatalyst behavior. Then, I will proceed to describe explicitly DFT-based descriptions of catalysis on truly nanosized particles (

Density functional theory studies of screw dislocation core structures in bcc metals

DEFF Research Database (Denmark)

Frederiksen, Søren Lund; Jacobsen, Karsten Wedel

2003-01-01

The core structures of (I 11) screw dislocations in bee metals are studied using density functional theory in the local-density approximation. For Mo and Fe, direct calculations of the core structures show the cores to be symmetric with respect to 180degrees rotations around an axis perpendicular...... to symmetric core structures for all the studied metals....

Free-time and fixed end-point multi-target optimal control theory: Application to quantum computing

International Nuclear Information System (INIS)

Mishima, K.; Yamashita, K.

2011-01-01

Graphical abstract: The two-state Deutsch-Jozsa algortihm used to demonstrate the utility of free-time and fixed-end point multi-target optimal control theory. Research highlights: → Free-time and fixed-end point multi-target optimal control theory (FRFP-MTOCT) was constructed. → The features of our theory include optimization of the external time-dependent perturbations with high transition probabilities, that of the temporal duration, the monotonic convergence, and the ability to optimize multiple-laser pulses simultaneously. → The advantage of the theory and a comparison with conventional fixed-time and fixed end-point multi-target optimal control theory (FIFP-MTOCT) are presented by comparing data calculated using the present theory with those published previously [K. Mishima, K. Yamashita, Chem. Phys. 361 (2009) 106]. → The qubit system of our interest consists of two polar NaCl molecules coupled by dipole-dipole interaction. → The calculation examples show that our theory is useful for minor adjustment of the external fields. - Abstract: An extension of free-time and fixed end-point optimal control theory (FRFP-OCT) to monotonically convergent free-time and fixed end-point multi-target optimal control theory (FRFP-MTOCT) is presented. The features of our theory include optimization of the external time-dependent perturbations with high transition probabilities, that of the temporal duration, the monotonic convergence, and the ability to optimize multiple-laser pulses simultaneously. The advantage of the theory and a comparison with conventional fixed-time and fixed end-point multi-target optimal control theory (FIFP-MTOCT) are presented by comparing data calculated using the present theory with those published previously [K. Mishima, K. Yamashita, Chem. Phys. 361, (2009), 106]. The qubit system of our interest consists of two polar NaCl molecules coupled by dipole-dipole interaction. The calculation examples show that our theory is useful for minor

Nonlinear transport theory in the metal with tunnel barrier

Science.gov (United States)

Zubov, E. E.

2018-02-01

Within the framework of the scattering matrix formalism, the nonlinear Kubo theory for electron transport in the metal with a tunnel barrier has been considered. A general expression for the mean electrical current was obtained. It significantly simplifies the calculation of nonlinear contributions to the conductivity of various hybrid structures. In the model of the tunnel Hamiltonian, all linear and nonlinear contributions to a mean electrical current are evaluated. The linear approximation agrees with results of other theories. For effective barrier transmission ?, the ballistic transport is realised with a value of the Landauer conductivity equal to ?.

Accumulation of Long-lived activity in heavy metal liquid targets

International Nuclear Information System (INIS)

Shubin, Y. N.; Gai, E. V.; Ignatyuk, A. V.; Lunev, V. P.

1997-01-01

The calculations and analysis of the accumulation of radioactive nuclei and long-lived activity in heavy metal liquid targets were performed. The dominating contributions to the total radioactivity of radionuclides resulting from fission, spallation reactions and radiative capture by target nuclei for various irradiation and cooling times were calculated and analyzed. The most important parts of neutron and proton spectra were determined that give the dominant contributions to the total and partial activity of the targets. The contributions of fission products to the target activity and partial activities of main long-lived fission products were evaluated. The results of the calculations are compared with the data on Energy Amplifier Project. (Author) 12 refs

Magnetron target designs to improve wafer edge trench filling in ionized metal physical vapor deposition

International Nuclear Information System (INIS)

Lu Junqing; Yoon, Jae-Hong; Shin, Keesam; Park, Bong-Gyu; Yang Lin

2006-01-01

Severe asymmetry of the metal deposits on the trench sidewalls occurs near the wafer edge during low pressure ionized metal physical vapor deposition of Cu seed layer for microprocessor interconnects. To investigate this process and mitigate the asymmetry, an analytical view factor model based on the analogy between metal sputtering and diffuse thermal radiation was constructed. The model was validated based on the agreement between the model predictions and the reported experimental values for the asymmetric metal deposition at trench sidewalls near the wafer edge for a 200 mm wafer. This model could predict the thickness of the metal deposits across the wafer, the symmetry of the deposits on the trench sidewalls at any wafer location, and the angular distributions of the metal fluxes arriving at any wafer location. The model predictions for the 300 mm wafer indicate that as the target-to-wafer distance is shortened, the deposit thickness increases and the asymmetry decreases, however the overall uniformity decreases. Up to reasonable limits, increasing the target size and the sputtering intensity for the outer target portion significantly improves the uniformity across the wafer and the symmetry on the trench sidewalls near the wafer edge

Development of uranium metal targets for 99Mo production

International Nuclear Information System (INIS)

Wiencek, T.C.; Hofman, G.L.

1993-10-01

A substantial amount of high enriched uranium (HEU) is used for the production of medical-grade 99 Mo. Promising methods of producing irradiation targets are being developed and may lead to the reduction or elimination of this HEU use. To substitute low enriched uranium (LEU) for HEU in the production of 99 Mo, the target material may be changed to uranium metal foil. Methods of fabrication are being developed to simplify assembly and disassembly of the targets. Removal of the uranium foil after irradiation without dissolution of the cladding is a primary goal in order to reduce the amount of liquid radioactive waste material produced in the process. Proof-of-concept targets have been fabricated. Destructive testing indicates that acceptable contact between the uranium foil and the cladding can be achieved. Thermal annealing tests, which simulate the cladding/uranium diffusion conditions during irradiation, are underway. Plans are being made to irradiate test targets

Influence of lateral target size on hot electron production and electromagnetic pulse emission from laser-irradiated metallic targets

International Nuclear Information System (INIS)

Chen Ziyu; Li Jianfeng; Yu Yong; Li Xiaoya; Peng Qixian; Zhu Wenjun; Wang Jiaxiang

2012-01-01

The influences of lateral target size on hot electron production and electromagnetic pulse emission from laser interaction with metallic targets have been investigated. Particle-in-cell simulations at high laser intensities show that the yield of hot electrons tends to increase with lateral target size, because the larger surface area reduces the electrostatic field on the target, owing to its expansion along the target surface. At lower laser intensities and longer time scales, experimental data characterizing electromagnetic pulse emission as a function of lateral target size also show target-size effects. Charge separation and a larger target tending to have a lower target potential have both been observed. The increase in radiation strength and downshift in radiation frequency with increasing lateral target size can be interpreted using a simple model of the electrical capacity of the target.

Influence of lateral target size on hot electron production and electromagnetic pulse emission from laser-irradiated metallic targets

Energy Technology Data Exchange (ETDEWEB)

Chen Ziyu; Li Jianfeng; Yu Yong; Li Xiaoya; Peng Qixian; Zhu Wenjun [National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang, Sichuan 621900 (China); Wang Jiaxiang [State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200062 (China)

2012-11-15

The influences of lateral target size on hot electron production and electromagnetic pulse emission from laser interaction with metallic targets have been investigated. Particle-in-cell simulations at high laser intensities show that the yield of hot electrons tends to increase with lateral target size, because the larger surface area reduces the electrostatic field on the target, owing to its expansion along the target surface. At lower laser intensities and longer time scales, experimental data characterizing electromagnetic pulse emission as a function of lateral target size also show target-size effects. Charge separation and a larger target tending to have a lower target potential have both been observed. The increase in radiation strength and downshift in radiation frequency with increasing lateral target size can be interpreted using a simple model of the electrical capacity of the target.

Cluster perturbation theory for calculation of electronic properties of ensembles of metal nanoclusters

Science.gov (United States)

Zhumagulov, Yaroslav V.; Krasavin, Andrey V.; Kashurnikov, Vladimir A.

2018-05-01

The method is developed for calculation of electronic properties of an ensemble of metal nanoclusters with the use of cluster perturbation theory. This method is applied to the system of gold nanoclusters. The Greens function of single nanocluster is obtained by ab initio calculations within the framework of the density functional theory, and then is used in Dyson equation to group nanoclusters together and to compute the Greens function as well as the electron density of states of the whole ensemble. The transition from insulator state of a single nanocluster to metallic state of bulk gold is observed.

Metal oxide targets produced by the polymer-assisted deposition method

Energy Technology Data Exchange (ETDEWEB)

Garcia, Mitch A., E-mail: mitch@berkeley.ed [Department of Chemistry, Room 446 Latimer Hall, University of California Berkeley, Berkeley, CA 94720-1460 (United States); Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Ali, Mazhar N.; Chang, Noel N.; Parsons-Moss, T. [Department of Chemistry, Room 446 Latimer Hall, University of California Berkeley, Berkeley, CA 94720-1460 (United States); Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Ashby, Paul D. [Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Gates, Jacklyn M. [Department of Chemistry, Room 446 Latimer Hall, University of California Berkeley, Berkeley, CA 94720-1460 (United States); Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Stavsetra, Liv [Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Gregorich, Kenneth E.; Nitsche, Heino [Department of Chemistry, Room 446 Latimer Hall, University of California Berkeley, Berkeley, CA 94720-1460 (United States); Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States)

2010-02-11

The polymer-assisted deposition (PAD) method was used to create crack-free homogenous metal oxide films for use as targets in nuclear science applications. Metal oxide films of europium, thulium, and hafnium were prepared as models for actinide oxides. Films produced by a single application of PAD were homogenous and uniform and ranged in thickness from 30 to 320 nm. Reapplication of the PAD method (six times) with a 10% by weight hafnium(IV) solution resulted in an equally homogeneous and uniform film with a total thickness of 600 nm.

Metal oxide targets produced by the polymer-assisted deposition method

International Nuclear Information System (INIS)

Garcia, Mitch A.; Ali, Mazhar N.; Chang, Noel N.; Parsons-Moss, T.; Ashby, Paul D.; Gates, Jacklyn M.; Stavsetra, Liv; Gregorich, Kenneth E.; Nitsche, Heino

2010-01-01

The polymer-assisted deposition (PAD) method was used to create crack-free homogenous metal oxide films for use as targets in nuclear science applications. Metal oxide films of europium, thulium, and hafnium were prepared as models for actinide oxides. Films produced by a single application of PAD were homogenous and uniform and ranged in thickness from 30 to 320 nm. Reapplication of the PAD method (six times) with a 10% by weight hafnium(IV) solution resulted in an equally homogeneous and uniform film with a total thickness of 600 nm.

Theories, Methods and Numerical Technology of Sheet Metal Cold and Hot Forming Analysis, Simulation and Engineering Applications

CERN Document Server

Hu, Ping; Liu, Li-zhong; Zhu, Yi-guo

2013-01-01

Over the last 15 years, the application of innovative steel concepts in the automotive industry has increased steadily. Numerical simulation technology of hot forming of high-strength steel allows engineers to modify the formability of hot forming steel metals and to optimize die design schemes. Theories, Methods and Numerical Technology of Sheet Metal Cold and Hot Forming focuses on hot and cold forming theories, numerical methods, relative simulation and experiment techniques for high-strength steel forming and die design in the automobile industry. Theories, Methods and Numerical Technology of Sheet Metal Cold and Hot Forming introduces the general theories of cold forming, then expands upon advanced hot forming theories and simulation methods, including: • the forming process, • constitutive equations, • hot boundary constraint treatment, and • hot forming equipment and experiments. Various calculation methods of cold and hot forming, based on the authors’ experience in commercial CAE software f...

Nonlocal microscopic theory of quantum friction between parallel metallic slabs

International Nuclear Information System (INIS)

Despoja, Vito; Echenique, Pedro M.; Sunjic, Marijan

2011-01-01

We present a new derivation of the friction force between two metallic slabs moving with constant relative parallel velocity, based on T=0 quantum-field theory formalism. By including a fully nonlocal description of dynamically screened electron fluctuations in the slab, and avoiding the usual matching-condition procedure, we generalize previous expressions for the friction force, to which our results reduce in the local limit. Analyzing the friction force calculated in the two local models and in the nonlocal theory, we show that for physically relevant velocities local theories using the plasmon and Drude models of dielectric response are inappropriate to describe friction, which is due to excitation of low-energy electron-hole pairs, which are properly included in nonlocal theory. We also show that inclusion of dissipation in the nonlocal electronic response has negligible influence on friction.

Generalized Rate Theory for Void and Bubble Swelling and its Application to Plutonium Metal Alloys

Energy Technology Data Exchange (ETDEWEB)

Allen, P. G. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Wolfer, W. G. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

2015-10-16

In the classical rate theory for void swelling, vacancies and self-interstitials are produced by radiation in equal numbers, and in addition, thermal vacancies are also generated at the sinks, primarily at edge dislocations, at voids, and at grain boundaries. In contrast, due to the high formation energy of self-interstitials for normal metals and alloys, their thermal generation is negligible, as pointed out by Bullough and Perrin. However, recent DFT calculations of the formation energy of self-interstitial atoms in bcc metals have revealed that the sum of formation and migration energies for self-interstitials atoms (SIA) is of the same order of magnitude as for vacancies. The ratio of the activation energies for thermal generation of SIA and vacancies is presented. For fcc metals, this ratio is around three, but for bcc metals it is around 1.5. Reviewing theoretical predictions of point defect properties in δ-Pu, this ratio could possibly be less than one. As a result, thermal generation of SIA in bcc metals and in plutonium must be taken into considerations when modeling the growth of voids and of helium bubbles, and the classical rate theory (CRT) for void and bubble swelling must be extended to a generalized rate theory (GRT).

Compatibility of materials with liquid metal targets for SNS

International Nuclear Information System (INIS)

DiStefano, J.R.; Pawel, S.J.; DeVan, J.H.

1996-01-01

Several heavy liquid metals are candidates as the target in a spallation neutron source: Hg, Pb, Bi, and Pb-Bi eutectic. Systems with these liquid metals have been used in the past and a data-base on compatibility already exists. Two major compatibility issues have been identified when selecting a container material for these liquid metals: temperature gradient mass transfer and liquid metal embrittlement or LME. Temperature gradient mass transfer refers to dissolution of material from the high temperature portions of a system and its deposition in the lower temperature areas. Solution and deposition rate constants along with temperature, ΔT, and velocity are usually the most important parameters. For most candidate materials mass transfer corrosion has been found to be proportionately worse in Bi compared with Hg and Pb. For temperatures to ∼550 degrees C, ferritic/martensitic steels have been satisfactory in Pb or Hg systems and the maximum temperature can be extended to ∼650 degrees C with additions of inhibitors to the liquid metal, e.g. Mg, Ti, Zr. Above ∼600 degrees C, austenitic stainless steels have been reported to be unsatisfactory, largely because of the mass transfer of nickel. Blockage of flow from deposition of material is usually the life-limiting effect of this type of corrosion. However, mass transfer corrosion at lower temperatures has not been studied. At low temperatures (usually < 150 degrees C), LME has been reported for some liquid metal/container alloy combinations. Liquid metal embrittlement, like hydrogen embrittlement, results in brittle fracture of a normally ductile material

Formation energies of rutile metal dioxides using density functional theory

DEFF Research Database (Denmark)

Martinez, Jose Ignacio; Hansen, Heine Anton; Rossmeisl, Jan

2009-01-01

We apply standard density functional theory at the generalized gradient approximation (GGA) level to study the stability of rutile metal oxides. It is well known that standard GGA exchange and correlation in some cases is not sufficient to address reduction and oxidation reactions. Especially...... and due to a more accurate description of exchange for this particular GGA functional compared to PBE. Furthermore, we would expect the self-interaction problem to be largest for the most localized d orbitals; that means the late 3d metals and since Co, Fe, Ni, and Cu do not form rutile oxides...

Results of thermal test of metallic molybdenum disk target and fast-acting valve testing

Energy Technology Data Exchange (ETDEWEB)

Virgo, M. [Argonne National Lab. (ANL), Argonne, IL (United States); Chemerisov, S. [Argonne National Lab. (ANL), Argonne, IL (United States); Gromov, R. [Argonne National Lab. (ANL), Argonne, IL (United States); Jonah, C. [Argonne National Lab. (ANL), Argonne, IL (United States); Vandegrift, G. F. [Argonne National Lab. (ANL), Argonne, IL (United States)

2016-12-01

This report describes the irradiation conditions for thermal testing of helium-cooled metallic disk targets that was conducted on March 9, 2016, at the Argonne National Laboratory electron linac. The four disks in this irradiation were pressed and sintered by Oak Ridge National Laboratory from molybdenum metal powder. Two of those disks were instrumented with thermocouples. Also reported are results of testing a fast-acting-valve system, which was designed to protect the accelerator in case of a target-window failure.

Theory of error for target factor analysis with applications to mass spectrometry and nuclear magnetic resonance spectrometry

International Nuclear Information System (INIS)

Malinowski, E.R.

1978-01-01

Based on the theory of error for abstract factor analysis described earlier, a theory of error for target factor analysis is developed. The theory shows how the error in the data matrix mixes with the error in the target test vector. The apparent error in a target test is found to be a vector sum of the real error in the target vector and the real error in the predicted vector. The theory predicts the magnitudes of these errors without requiring any a priori knowledge of the error in the data matrix or the target vector. A reliability function and a spoil function are developed for the purpose of assessing the validity and the worthiness of a target vector. Examples from model data, mass spectrometry and nuclear magnetic resonance spectrometry are presented. (Auth.)

New theory of effective work functions at metal/high-k dielectric interfaces : application to metal/high-k HfO2 and la2O 3 dielectric interfaces

OpenAIRE

Shiraishi, Kenji; Nakayama, Takashi; Akasaka, Yasushi; Miyazaki, Seiichi; Nakaoka, Takashi; Ohmori, Kenji; Ahmet, Parhat; Torii, Kazuyoshi; Watanabe, Heiji; Chikyow, Toyohiro; Nara, Yasuo; Iwai, Hiroshi; Yamada, Keisaku

2006-01-01

We have constructed a universal theory of the work functions at metal/high-k HfO2 and La2O3 dielectric interfaces by introducing a new concept of generalized charge neutrality levels. Our theory systematically reproduces the experimentally observed work functions of various gate metals on Hf-based high-k dielectrics, including the hitherto unpredictable behaviors of the work functions of p-metals. Our new concept provides effective guiding principles to achieving near-bandedge work functions ...

Numerical investigation on anti-penetration behavior of ceramic/metal target under ballistic impact

International Nuclear Information System (INIS)

Mei, H; Wang, Y C; Liu, X; Cao, D F; Liu, L S

2013-01-01

In the paper, we used the LS-DYNA FE code to simulate the bullet penetration against the target plate with different ceramic-steel ratio of thickness. The main stages of the bullet penetration and damage contours of the target were studied by analyzing the residual velocity-time curves. We also studied energy absorption of the ceramic/metal target. Considering curves of residual velocity-time, we reckon the process of penetration contains four stages. Ceramic performed good resistance before the formation of damage cone of ceramic. But after the damage cone formed, the anti-penetration behavior kept declining. When the bullet started to penetrate the layer of metal, the anti-penetration behavior of target rose slightly. Compared with thickness ratio of 0.4 and 0.6, ceramic with 0.2 absorbed more energy and works longer. Of several different thicknesses, layers of ceramic and steel were studied. Steel per cm absorbed more energy than ceramic per cm.

New graphic classification and theory of H effects on the mechanical properties of metal systems

International Nuclear Information System (INIS)

Fidelle, J.P.

1988-09-01

A simple use of the theory of sets allows an accurate yet concise classification of hydrogen effects on metals mechanical properties, generally embrittlements and/or corrosions or other effects, mostly noxious or sometimes favorable but limited. Gas bubbles role is more general than reported. Metals affected by (a) dissol-ved (-ing) H or (b) solid hydrides able to be generated by direct hydrogen/solid metals reactions are, like H itself, ''A'' metals of Mendeleiev's table; ''B'' metals are not affected, or only under extreme conditions, unless alloyed with A metals

Energy efficiency improvement target for SIC 34 - fabricated metal products

Energy Technology Data Exchange (ETDEWEB)

Byrer, T. G.; Billhardt, C. F.; Farkas, M. S.

1977-03-15

A March 15, 1977 revision of a February 15, 1977 document on the energy improvement target for the Fabricated Metal Products industry (SIC 34) is presented. A net energy savings in 1980 of 24% as compared with 1972 energy consumption in SIC 34 is considered a realistic goal. (ERA citation 04:045008)

Specific capture of uranyl protein targets by metal affinity chromatography

International Nuclear Information System (INIS)

Basset, C.; Dedieu, A.; Guerin, P.; Quemeneur, E.; Meyer, D.; Vidaud, C.

2008-01-01

To improve general understanding of biochemical mechanisms in the field of uranium toxicology, the identification of protein targets needs to be intensified. Immobilized metal affinity chromatography (IMAC) has been widely developed as a powerful tool for capturing metal binding proteins from biological extracts. However uranyl cations (UO 2 2+ ) have particular physico-chemical characteristics which prevent them from being immobilized on classical metal chelating supports. We report here on the first development of an immobilized uranyl affinity chromatography method, based on the cation-exchange properties of amino-phosphonate groups for uranyl binding. The cation distribution coefficient and loading capacity on the support were determined. Then the stability of the uranyl-bonded phase under our chromatographic conditions was optimized to promote affinity mechanisms. The successful enrichment of uranyl binding proteins from human serum was then proven using proteomic and mass spectral analysis. (authors)

Effective field theory of an anomalous Hall metal from interband quantum fluctuations

Science.gov (United States)

Chua, Victor; Assawasunthonnet, Wathid; Fradkin, Eduardo

2017-07-01

We construct an effective field theory, a two-dimensional two-component metallic system described by a model with two Fermi surfaces ("pockets"). This model describes a translationally invariant metallic system with two types of fermions, each with its own Fermi surface, with forward scattering interactions. This model, in addition to the O (2 ) rotational invariance, has a U (1 )×U (1 ) symmetry of separate charge conservation for each Fermi surface. For sufficiently attractive interactions in the d -wave (quadrupolar) channel, this model has an interesting phase diagram that includes a spontaneously generated anomalous Hall metal phase. We derive the Landau-Ginzburg effective action of quadrupolar order parameter fields which enjoys an O (2 )×U (1 ) global symmetry associated to spatial isotropy and the internal U (1 ) relative phase symmetries, respectively. We show that the order parameter theory is dynamically local with a dynamical scaling of z =2 and perform a one-loop renormalization group analysis of the Landau-Ginzburg theory. The electronic liquid crystal phases that result from spontaneous symmetry breaking are studied and we show the presence of Landau damped Nambu-Goldstone modes at low momenta that is a signature of non-Fermi-liquid behavior. Electromagnetic linear response is also analyzed in both the normal and symmetry broken phases from the point of view of the order parameter theory. The nature of the coupling of electromagnetism to the order parameter fields in the normal phase is non-minimal and decidedly contains a precursor to the anomalous Hall response in the form of a order-parameter-dependent Chern-Simons term in the effective action.

Industrial recovered-materials-utilization targets for the metals and metal-products industry

Energy Technology Data Exchange (ETDEWEB)

None

1980-03-01

The National Energy Conservation Policy Act of 1978 directs DOE to set targets for increased utilization of energy-saving recovered materials for certain industries. These targets are to be established at levels representing the maximum feasible increase in utilization of recovered materials that can be achieved progressively by January 1, 1987 and is consistent with technical and economic factors. A benefit to be derived from the increased use of recoverable materials is in energy savings, as state in the Act. Therefore, emhasis on different industries in the metals sector has been related to their energy consumption. The ferrous industry (iron and steel, ferrour foundries and ferralloys), as defined here, accounts for approximately 3%, and all others for the remaining 3%. Energy consumed in the lead and zinc segments is less than 1% each. Emphasis is placed on the ferrous scrap users, followed by the aluminum and copper industries. A bibliography with 209 citations is included.

Coupled metal partitioning dynamics and toxicodynamics at biointerfaces: a theory beyond the biotic ligand model framework.

Science.gov (United States)

Duval, Jérôme F L

2016-04-14

A mechanistic understanding of the processes governing metal toxicity to microorganisms (bacteria, algae) calls for an adequate formulation of metal partitioning at biointerfaces during cell exposure. This includes the account of metal transport dynamics from bulk solution to biomembrane and the kinetics of metal internalisation, both potentially controlling the intracellular and surface metal fractions that originate cell growth inhibition. A theoretical rationale is developed here for such coupled toxicodynamics and interfacial metal partitioning dynamics under non-complexing medium conditions with integration of the defining cell electrostatic properties. The formalism explicitly considers intertwined metal adsorption at the biointerface, intracellular metal excretion, cell growth and metal depletion from bulk solution. The theory is derived under relevant steady-state metal transport conditions on the basis of coupled Nernst-Planck equation and continuous logistic equation modified to include metal-induced cell growth inhibition and cell size changes. Computational examples are discussed to identify limitations of the classical Biotic Ligand Model (BLM) in evaluating metal toxicity over time. In particular, BLM is shown to severely underestimate metal toxicity depending on cell exposure time, metal internalisation kinetics, cell surface electrostatics and initial cell density. Analytical expressions are provided for the interfacial metal concentration profiles in the limit where cell-growth is completely inhibited. A rigorous relationship between time-dependent cell density and metal concentrations at the biosurface and in bulk solution is further provided, which unifies previous equations formulated by Best and Duval under constant cell density and cell size conditions. The theory is sufficiently flexible to adapt to toxicity scenarios with involved cell survival-death processes.

Development of 99Mo isotope production targets employing uranium metal foils

International Nuclear Information System (INIS)

Hofman, G.L.; Wiencek, T.C.; Wood, E.L.; Snelgrove, J.L.

1997-01-01

The Reduced Enrichment Research and Test Reactor Program has continued its effort in the past 3 yr to develop use of low-enriched uranium (LEU) to produce the fission product 99 Mo. This work comprises both target and chemical processing development and demonstration. Two major target systems are now being used to produce 99 Mo with highly enriched uranium-one employing research reactor fuel technology (either uranium-aluminum alloy or uranium aluminide-aluminum dispersion) and the other using a thin deposit of UO 2 on the inside of a stainless steel (SST) tube. This paper summarizes progress in irradiation testing of targets based on LEU uranium metal foils. Several targets of this type have been irradiated in the Indonesian RSG-GAS reactor operating at 22.5 MW

Localized Plasmon resonance in metal nanoparticles using Mie theory

Science.gov (United States)

Duque, J. S.; Blandón, J. S.; Riascos, H.

2017-06-01

In this work, scattering light by colloidal metal nanoparticles with spherical shape was studied. Optical properties such as diffusion efficiencies of extinction and absorption Q ext and Q abs were calculated using Mie theory. We employed a MATLAB program to calculate the Mie efficiencies and the radial dependence of electric field intensities emitted for colloidal metal nanoparticles (MNPs). By UV-Vis spectroscopy we have determined the LSPR for Cu nanoparticles (CuNPs), Ni nanoparticles (NiNPs) and Co nanoparticles (CoNPs) grown by laser ablation technique. The peaks of resonances appear in 590nm, 384nm and 350nm for CuNPs, NiNPs and CoNPs respectively suspended in water. Changing the medium to acetone and ethanol we observed a shift of the resonance peaks, these values agreed with our simulations results.

The target theory applied to the analysis of irradiation damages in organic detectors

International Nuclear Information System (INIS)

Mesquita, Carlos Henrique de

2005-01-01

The Target Theory was used to explain the radiation damage in samples containing 1% (g//L) of 2,5-diphenyl-oxazolyl (PPO) diluted in toluene and irradiated with 60 Co (1.8 Gy/s). The survival molecules of irradiated PPO obeys the bi-exponential mathematical model [74.3 x exp(-D/104.3) + 25.7 x exp(-D/800,0)]. It indicates that 74.3% of the molecules decay with D37=104.3 kGy and 25.7% decay with D37=800 kGy. From the Target Theory it was inferred the energies involved in the irradiation damages which were 0.239 ± 0.031 eV (G=418.4 ± 54.1. damages/100 eV) and 1.83 ± 0.30 eV (54.5 ± 8.9 damages/100 eV). The diameter of PPO molecule estimated from the Target Theory is in the interval of 45.5 to 64.9 angstrom. (author)

Interaction of a laser breakdown plasma with a charged metallic target

Energy Technology Data Exchange (ETDEWEB)

Vasil' ev, B I; Grasyuk, A Z; Dyad' kin, A P; Sukhanov, A N [AN SSSR, Moscow. Fizicheskij Inst.

1981-11-01

An effect has been studied of the laser plasma on potential of an insulated conducting target made of aluminium. Targets of 2.4 and 6 cm diameter were used. Spot sizes on the target changed by means of a diaphragm. A change has been found in the charged target potential upon exposure to the high-power TEA CO/sub 2/ laser radiation. Dependences are presented of the jump in the target potential ..delta..U on the initial target potential, laser radiation energy density, geometrical size of the exposed region. It has been established that there is an optimal pressure of the ambient air under which ..delta..U reaches maximum. A dependence is presented of ..delta..U on the pressure upon target exposure in the air and in nitrogen. Temporal characteristics of the ..delta..U variation correlate with those of plasma glow in the visible and ultraviolet bands. A mechanism is suggested which explains the potential jump under the interaction between the laser plasma and the charged metallic target.

Modified Sternglass theory for the emission of secondary electrons by fast-electron impact

International Nuclear Information System (INIS)

Suszcynsky, D.M.; Borovsky, J.E.

1992-01-01

The Sternglass theory [Sternglass, Phys. Rev. 108, 1 (1957)] for fast-ion-induced secondary-electron emission from metals has been modified to predict the secondary-electron yield from metals impacted by energetic (several keV to about 200 keV) electrons. The primary modification of the theory accounts for the contribution of the backscattered electrons to the production of secondary electrons based on a knowledge of the backscattered-electron energy distribution. The modified theory is in reasonable agreement with recent experimental data from gold targets in the 6--30-keV electron energy range

Supersymmetry on a euclidean spacetime lattice 1. A target theory with four supercharges

International Nuclear Information System (INIS)

Cohen, Andrew G.; Kaplan, David B.; Katz, Emanuel; Uensal, Mithat

2003-01-01

We formulate a euclidean spacetime lattice whose continuum limit is (2,2) supersymmetric Yang-Mills theory in two dimensions, a theory which possesses four supercharges and an anomalous global chiral symmetry. The lattice action respects one exact supersymmetry, which allows the target theory to emerge in the continuum limit without fine-tuning. Our method exploits an orbifold construction described previously for spatial lattices in Minkowski space, and can be generalized to more complicated theories with additional supersymmetry and more spacetime dimensions. (author)

Theory of quantum metal to superconductor transitions in highly conducting systems

Energy Technology Data Exchange (ETDEWEB)

Spivak, B.

2010-04-06

We derive the theory of the quantum (zero temperature) superconductor to metal transition in disordered materials when the resistance of the normal metal near criticality is small compared to the quantum of resistivity. This can occur most readily in situations in which 'Anderson's theorem' does not apply. We explicitly study the transition in superconductor-metal composites, in an swave superconducting film in the presence of a magnetic field, and in a low temperature disordered d-wave superconductor. Near the point of the transition, the distribution of the superconducting order parameter is highly inhomogeneous. To describe this situation we employ a procedure which is similar to that introduced by Mott for description of the temperature dependence of the variable range hopping conduction. As the system approaches the point of the transition from the metal to the superconductor, the conductivity of the system diverges, and the Wiedemann-Franz law is violated. In the case of d-wave (or other exotic) superconductors we predict the existence of (at least) two sequential transitions as a function of increasing disorder: a d-wave to s-wave, and then an s-wave to metal transition.

On the theory system of hydrothermal uranium metallization in China

International Nuclear Information System (INIS)

Du Letian

2011-01-01

Based on summarizing the mass of research outcome of the predecessors, the author attempts to make a brief generalization on the theory system of hydrothermal uranium mineralization in China. The system of uranium metallization is founded in the basic way of uranium source-migration-transportation-richment-reservation. The system mainly consists of the following frames: (1) mineralization type of silification zone; (2) age gap of mineralization to host rock; (3) alkli metasomatism; (4) metallogenic layer of crust; (5)integratation of 4 types mineralization (granite, volcanics, carbonaceous-siliceous-argilaceous rock and sandstone) in tectonic-hydrothermal process; (6) pre-enrichment process of metallization; (7) decouplement of granite magma evolution; (8) types of rich ore by high tempreture sericitization; (9)basalt event;(10) rock and ore formation by HARCON. (authors)

Interaction of a laser-breakdown plasma with a charged metallic target

International Nuclear Information System (INIS)

Vasil'ev, B.I.; Grasyuk, A.Z.; Dyad'kin, A.P.; Sukhanov, A.N.

1981-01-01

A study was made of the influence of a laser plasma on the potential of an insulated conducting target. It was discovered that the target potential changed stepwise on illumination with a high-power TEA CO 2 laser. A step, ΔU, in the target potential was observed and the dependences of ΔU on the initial potential, laser radiation energy density, and geometrical dimensions of the illuminated region were determined. There was an optimal pressure of the surrounding air for which ΔU had the maximum value. The dependence of ΔU on the pressure was determined, when illuminating a target in air and in nitrogen. The temporal characteristics of the variation in ΔU were correlated with the time variation of the visible and ultraviolet luminescence from the plasma. A mechanism was proposed to explain the potential step accompanying the interaction of a laser-produced plasma with a charged metallic target

PRODUCTION OF CATHODES AND HIGH PURITY TARGETS OF CHEMICALLY ACTIVE METALS BY MEANS OF ELECTRONIC-RAY MELTING

Directory of Open Access Journals (Sweden)

A. V. Alifanov

2007-01-01

Full Text Available The technical process of production and restoration of worn cathodes and targets of chemically active metals (Ti, Zr, V and others with the help of cathode ray in vacuum is developed. Regenerating of worn cathodes, targets is carried out by means of insertion in chill of worn base and successive cathode ray deposition on certain places of required quantity of metal (from 2 till 50mm.

Theory of the pairbreaking superconductor-metal transition in nanowires

International Nuclear Information System (INIS)

Del Maestro, Adrian; Rosenow, Bernd; Sachdev, Subir

2009-01-01

We present a detailed description of a zero temperature phase transition between superconducting and diffusive metallic states in very thin wires due to a Cooper pair breaking mechanism. The dissipative critical theory contains current reducing fluctuations in the guise of both quantum and thermally activated phase slips. A full cross-over phase diagram is computed via an expansion in the inverse number of complex components of the superconducting order parameter (one in the physical case). The fluctuation corrections to the electrical (σ) and thermal (κ) conductivities are determined, and we find that σ has a non-monotonic temperature dependence in the metallic phase which may be consistent with recent experimental results on ultra-narrow wires. In the quantum critical regime, the ratio of the thermal to electrical conductivity displays a linear temperature dependence and thus the Wiedemann-Franz law is obeyed, with a new universal experimentally verifiable Lorenz number

Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project

DEFF Research Database (Denmark)

Hummelshøj, Jens Strabo; Landis, David; Voss, Johannes

2009-01-01

We present a computational screening study of ternary metal borohydrides for reversible hydrogen storage based on density functional theory. We investigate the stability and decomposition of alloys containing 1 alkali metal atom, Li, Na, or K (M1); and 1 alkali, alkaline earth or 3d/4d transition...

Linking experiment and theory for three-dimensional networked binary metal nanoparticle–triblock terpolymer superstructures

KAUST Repository

Li, Zihui; Hur, Kahyun; Sai, Hiroaki; Higuchi, Takeshi; Takahara, Atsushi; Jinnai, Hiroshi; Gruner, Sol M.; Wiesner, Ulrich

2014-01-01

the intimate coupling of synthesis, in-depth electron tomographic characterization and theory enables exquisite control of superstructure in highly ordered porous three-dimensional continuous networks from single and binary mixtures of metal nanoparticles

Advantageous use of metallic cobalt in the target for pulsed laser deposition of cobalt-doped ZnO films

Energy Technology Data Exchange (ETDEWEB)

Ying, Minju, E-mail: mjying@bnu.edu.cn, E-mail: g.gehring@sheffield.ac.uk [Department of Physics and Astronomy, University of Sheffield, Sheffield S3 7RH (United Kingdom); Key Laboratory of Beam Technology and Material Modification of Ministry of Education, College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875 (China); Blythe, Harry J.; Gerriu, Fatma M.; Fox, A. Mark; Gehring, Gillian A., E-mail: mjying@bnu.edu.cn, E-mail: g.gehring@sheffield.ac.uk [Department of Physics and Astronomy, University of Sheffield, Sheffield S3 7RH (United Kingdom); Dizayee, Wala [Department of Physics and Astronomy, University of Sheffield, Sheffield S3 7RH (United Kingdom); Department of Science, Salahaddin University, Erbil (Iraq); Heald, Steve M. [Advanced Photon Source, Argonne National Laboratory, Argonne, Illinois 60439 (United States)

2016-08-15

We investigate the magnetic properties of ZnCoO thin films grown by pulsed laser deposition (PLD) from targets made containing metallic Co or CoO precursors instead of the usual Co{sub 3}O{sub 4}. We find that the films grown from metallic Co precursors in an oxygen rich environment contain negligible amounts of Co metal and have a large magnetization at room temperature. Structural analysis by X-ray diffraction and magneto-optical measurements indicate that the enhanced magnetism is due, in part, from Zn vacancies that partially compensate the naturally occurring n-type defects. We conclude that strongly magnetic films of Zn{sub 0.95}Co{sub 0.05}O that do not contain metallic cobalt can be grown by PLD from Co-metal-precursor targets if the films are grown in an oxygen atmosphere.

Experimental and numerical investigation of liquid-metal free-surface flows in spallation targets

Energy Technology Data Exchange (ETDEWEB)

Batta, A., E-mail: batta@kit.edu [Karlsruhe Institute of Technology, Germany Hermann-von-Helmholtz-PLATZ 1, 76344 Eggenstein-Leopoldshafen (Germany); Class, A.G.; Litfin, K.; Wetzel, Th. [Karlsruhe Institute of Technology, Germany Hermann-von-Helmholtz-PLATZ 1, 76344 Eggenstein-Leopoldshafen (Germany); Moreau, V.; Massidda, L. [CRS4 Centre for Advanced Studies, Research and Development in Sardinia, Polaris, Edificio 1, 09010 Pula, CA (Italy); Thomas, S.; Lakehal, D. [ASCOMP GmbH Zurich, Zurich (Switzerland); Angeli, D.; Losi, G. [DIEF – Department of Engineering “Enzo Ferrari”, University of Modena and Reggio Emilia, via Vignolese 905, 41125 Modena (Italy); Mooney, K.G. [University of Massachusetts Amherst, Department of Mechanical and Industrial Engineering, Amherst (United States); Van Tichelen, K. [SCK-CEN, Belgian Nuclear Research Centre, Boeretang 200, 2400 Mol (Belgium)

2015-08-15

Highlights: • Experimental study of free surface for lead bismuth eutectic target. • Numerical investigation of free surface of a liquid metal target. • Advanced free surface modelling. - Abstract: Accelerator Driven Systems (ADS) are extensively investigated for the transmutation of high-level nuclear waste within many worldwide research programs. The first advanced design of an ADS system is currently developed in SCK• CEN, Mol, Belgium: the Multi-purpose hYbrid Research Reactor for High-tech Applications (MYRRHA). Many European research programs support the design of MYRRHA. In the framework of the Euratom project ‘Thermal Hydraulics of Innovative nuclear Systems (THINS)’ a liquid-metal free-surface experiment is performed at the Karlsruhe Liquid Metal Laboratory (KALLA) of Karlsruhe Institute of Technology (KIT). The experiment investigates a full-scale model of the concentric free-surface spallation target of MYRRHA using Lead Bismuth Eutectic (LBE) as coolant. In parallel, numerical free surface models are developed and tested which are reviewed in the article. A volume-of-fluid method, a moving mesh model, a free surface model combining the Level-Set method with Large-Eddy Simulation model and a smoothed-particle hydrodynamics approach are investigated. Verification of the tested models is based on the experimental results obtained within the THINS project and on previous water experiments performed at the University Catholic de Louvain (UCL) within the Euratom project ‘EUROpean Research Programme for the TRANSmutation of High Level Nuclear Waste in Accelerator Driven System (EUROTRANS)’. The design of the target enables a high fluid velocity and a stable surface at the beam entry. The purpose of this paper is to present an overview of both experimental and numerical results obtained for free surface target characterization. Without entering in technical details, the status, the major achievements and lessons for the future with respect to

Injection of holes at indium tin oxide/dendrimer interface: An explanation with new theory of thermionic emission at metal/organic interfaces

International Nuclear Information System (INIS)

Peng Yingquan; Lu Feiping

2006-01-01

The traditional theory of thermionic emission at metal/inorganic crystalline semiconductor interfaces is no longer applicable for the interface between a metal and an organic semiconductor. Under the assumption of thermalization of hot carriers in the organic semiconductor near the interface, a theory for thermionic emission of charge carriers at metal/organic semiconductor interfaces is developed. This theory is used to explain the experimental result from Samuel group [J.P.J. Markham, D.W. Samuel, S.-C. Lo, P.L. Burn, M. Weiter, H. Baessler, J. Appl. Phys. 95 (2004) 438] for the injection of holes from indium tin oxide into the dendrimer based on fac-tris(2-phenylpyridyl) iridium(III)

Physically based multiscale-viscoplastic model for metals and steel alloys: Theory and computation

Science.gov (United States)

Abed, Farid H.

The main requirement of large deformation problems such as high-speed machining, impact, and various primarily metal forming, is to develop constitutive relations which are widely applicable and capable of accounting for complex paths of deformation. Achieving such desirable goals for material like metals and steel alloys involves a comprehensive study of their microstructures and experimental observations under different loading conditions. In general, metal structures display a strong rate- and temperature-dependence when deformed non-uniformly into the inelastic range. This effect has important implications for an increasing number of applications in structural and engineering mechanics. The mechanical behavior of these applications cannot be characterized by classical (rate-independent) continuum theories because they incorporate no 'material length scales'. It is therefore necessary to develop a rate-dependent (viscoplasticity) continuum theory bridging the gap between the classical continuum theories and the microstructure simulations. Physically based vicoplasticity models for different types of metals (body centered cubic, face centered cubic and hexagonal close-packed) and steel alloys are derived in this work for this purpose. We adopt a multi-scale, hierarchical thermodynamic consistent framework to construct the material constitutive relations for the rate-dependent behavior. The concept of thermal activation energy, dislocations interactions mechanisms and the role of dislocations dynamics in crystals are used in the derivation process taking into consideration the contribution of the plastic strain evolution of dislocation density to the flow stress of polycrystalline metals. Material length scales are implicitly introduced into the governing equations through material rate-dependency (viscosity). The proposed framework is implemented into the commercially well-known finite element software ABAQUS. The finite element simulations of material

Development of dissolution process for metal foil target containing low enriched uranium

International Nuclear Information System (INIS)

Srinivasan, B.; Hutter, J.C.; Johnson, G.K.; Vandegrift, G.F.

1994-01-01

About six times more low enriched uranium (LEU) metal is needed to produce the same quantity of 99 Mo as from a high enriched uranium (HEU) oxide target, under similar conditions of neutron irradiation. In view of this, the post-irradiation processing procedures of the LEU target are likely to be different from the Cintichem process procedures now in use for the HEU target. The authors have begun a systematic study to develop modified procedures for LEU target dissolution and 99 Mo separation. The dissolution studies include determination of the dissolution rate, chemical state of uranium in the solution, and the heat evolved in the dissolution reaction. From these results the authors conclude that a mixture of nitric and sulfuric acid is a suitable dissolver solution, albeit at higher concentration of nitric acid than in use for the HEU targets. Also, the dissolver vessel now in use for HEU targets is inadequate for the LEU target, since higher temperature and higher pressure will be encountered in the dissolution of LEU targets. The desire is to keep the modifications to the Cintichem process to a minimum, so that the switch from HEU to LEU can be achieved easily

Melt layer behavior of metal targets irradiatead by powerful plasma streams

International Nuclear Information System (INIS)

Bandura, A.N.; Byrka, O.V.; Chebotarev, V.V.; Garkusha, I.E.; Makhlaj, V.A.; Solyakov, D.G.; Tereshin, V.I.; Wuerz, H.

2002-01-01

In this paper melt layer erosion of metal targets under pulsed high-heat loads is studied. Experiments with steel, copper, aluminum and titanium samples were carried out in two plasma accelerator devices with different time durations of the heat load. The surfaces of the resolidified melt layers show a considerable roughness with microcraters and ridge like relief on the surface. For each material the mass loss was determined. Melt layer erosion by melt motion was clearly identified. However it is masked by boiling, bubble expansion and bubble collapse and by formation of a Kelvin-Helmholtz instability. The experimental results can be used for validation of numerical codes which model melt layer erosion of metallic armour materials in off-normal events, in tokamaks

Melt layer behavior of metal targets irradiatead by powerful plasma streams

Energy Technology Data Exchange (ETDEWEB)

Bandura, A.N.; Byrka, O.V.; Chebotarev, V.V.; Garkusha, I.E. E-mail: garkusha@ipp.kharkov.ua; Makhlaj, V.A.; Solyakov, D.G.; Tereshin, V.I.; Wuerz, H

2002-12-01

In this paper melt layer erosion of metal targets under pulsed high-heat loads is studied. Experiments with steel, copper, aluminum and titanium samples were carried out in two plasma accelerator devices with different time durations of the heat load. The surfaces of the resolidified melt layers show a considerable roughness with microcraters and ridge like relief on the surface. For each material the mass loss was determined. Melt layer erosion by melt motion was clearly identified. However it is masked by boiling, bubble expansion and bubble collapse and by formation of a Kelvin-Helmholtz instability. The experimental results can be used for validation of numerical codes which model melt layer erosion of metallic armour materials in off-normal events, in tokamaks.

Ductility prediction of substrate-supported metal layers based on rate-independent crystal plasticity theory

Directory of Open Access Journals (Sweden)

Akpama Holanyo K.

2016-01-01

Full Text Available In this paper, both the bifurcation theory and the initial imperfection approach are used to predict localized necking in substrate-supported metal layers. The self-consistent scale-transition scheme is used to derive the mechanical behavior of a representative volume element of the metal layer from the behavior of its microscopic constituents (the single crystals. The mechanical behavior of the elastomer substrate follows the neo-Hookean hyperelastic model. The adherence between the two layers is assumed to be perfect. Through numerical results, it is shown that the limit strains predicted by the initial imperfection approach tend towards the bifurcation predictions when the size of the geometric imperfection in the metal layer vanishes. Also, it is shown that the addition of an elastomer layer to a metal layer enhances ductility.

Plutonium-241 processing: from impure oxide to high purity metal target disks

International Nuclear Information System (INIS)

Conner, W.V.; Baaso, D.L.

1975-01-01

The preparation of three plutonium-241 metal target disks, using a precision casting technique, is described. The disks were 0.625 inch in diameter and 0.125, 0.025, and 0.010 inch thick. All three disks were prepared simultaneously in a single casting. The variation in thickness of each disk was within +-1 percent of the disk's average thickness. The plutonium-241 was highly pure, and the finished disks contained a total of only 297 parts per million of detectable impurities. Purification of the plutonium oxide ( 241 PuO 2 ) and the conversion of the purified 241 PuO 2 to metal are also described. (U.S.)

Evaluation of target power supplies for krypton storage in sputter-deposited metals

International Nuclear Information System (INIS)

Greenwell, E.N.; McClanahan, E.D.; Moss, R.W.

1986-04-01

Implantation of 85 Kr in a growing sputtered metal deposit has been studied for the containment of 85 Kr recovered from the reprocessing of spent nuclear fuel. PNL, as part of DOE's research program for 85 Kr storage, has developed krypton trapping storage devices (KTSDs) in a range of sizes for ''cold'' and radioactive testing. The KTSD is a stainless steel canister that contains a sputtering target for depositing an amorphous rare-earth transition metal on the inner wall and simultaneously implanting low-energy krypton ions in the growing deposit. This report covers the design requirements for the target power supply and the description, testing and evaluation of three basic designs. The designs chosen for evaluation were: (1) a standard commercial power supply with an external PNL-designed current interrupter, (2) a commercially manufactured power supply with an integral series-type interrupter, and (3) a commercially manufactured power supply with an integral shunt-type interrupter. The units were compared on the basis of performance, reliability, and life-cycle cost. 8 refs., 9 figs., 2 tabs

Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics.

Science.gov (United States)

Carlson, Rebecca K; Li Manni, Giovanni; Sonnenberger, Andrew L; Truhlar, Donald G; Gagliardi, Laura

2015-01-13

Kohn-Sham density functional theory, resting on the representation of the electronic density and kinetic energy by a single Slater determinant, has revolutionized chemistry, but for open-shell systems, the Kohn-Sham Slater determinant has the wrong symmetry properties as compared to an accurate wave function. We have recently proposed a theory, called multiconfiguration pair-density functional theory (MC-PDFT), in which the electronic kinetic energy and classical Coulomb energy are calculated from a multiconfiguration wave function with the correct symmetry properties, and the rest of the energy is calculated from a density functional, called the on-top density functional, that depends on the density and the on-top pair density calculated from this wave function. We also proposed a simple way to approximate the on-top density functional by translation of Kohn-Sham exchange-correlation functionals. The method is much less expensive than other post-SCF methods for calculating the dynamical correlation energy starting with a multiconfiguration self-consistent-field wave function as the reference wave function, and initial tests of the theory were quite encouraging. Here, we provide a broader test of the theory by applying it to bond energies of main-group molecules and transition metal complexes, barrier heights and reaction energies for diverse chemical reactions, proton affinities, and the water dimerization energy. Averaged over 56 data points, the mean unsigned error is 3.2 kcal/mol for MC-PDFT, as compared to 6.9 kcal/mol for Kohn-Sham theory with a comparable density functional. MC-PDFT is more accurate on average than complete active space second-order perturbation theory (CASPT2) for main-group small-molecule bond energies, alkyl bond dissociation energies, transition-metal-ligand bond energies, proton affinities, and the water dimerization energy.

Calculation of the surface energy of hcp-metals with the empirical electron theory

International Nuclear Information System (INIS)

Fu Baoqin; Liu Wei; Li Zhilin

2009-01-01

A brief introduction of the surface model based on the empirical electron theory (EET) and the dangling bond analysis method (DBAM) is presented in this paper. The anisotropy of spatial distribution of covalent bonds of hexagonal close-packed (hcp) metals such as Be, Mg, Sc, Ti, Co, Zn, Y, Zr, Tc, Cd, Hf, and Re, has been analyzed. And under the first-order approximation, the calculated surface energy values for low index surfaces of these hcp-metals are in agreement with experimental and other theoretical values. Correlated analysis showed that the anisotropy of surface energy of hcp-metals was related with the ratio of lattice constants (c/a). The calculation method for the research of surface energy provides a good basis for models of surface science phenomena, and the model may be extended to the surface energy estimation of more metals, alloys, ceramics, and so on, since abundant information about the valence electronic structure (VES) is generated from EET.

CPA theory of the magnetization in rare earth transition metal alloys

International Nuclear Information System (INIS)

Szpunar, B.; Lindgaard, P.A.

1976-11-01

Calculations were made of the magnetic moment per atom of the transition metal and the rare earth metal in the intermetallic compounds, Gdsub(1-x)Nisub(x), Gdsub(1-x)Fesub(x), Gdsub(1-x)Cosub(x), and Ysub(1-x)Cosub(x). A simple model of the disordered alloy consisting of spins localized on the rare earth atoms and interacting with a narrow d-band is considered. The magnetic moment of the alloy at zero temperature is calculated within the molecular field and Hartree-Fock approximations. Disorder is treated in the coherent potential approximation. Results are in good agreement with the experimental data obtained for the crystalline and amorphous intermetallic compounds. It is shown that the temperature dependence of the magnetic moments and Curie and ferrimagnetic compensation temperatures can be accounted for by a simple model assuming a RKKY interaction between the rare-earth moments and the transition metal pseudo spin. The interaction is mediated by an effective alloy medium calculated using the CPA theory and elliptic densities of states. (Auth.)

A thermodynamic perturbation theory for the surface tension and ion density profile of a liquid metal

International Nuclear Information System (INIS)

Evans, R.; Kumaravadivel, R.

1976-01-01

A simple scheme for determining the ion density profile and the surface tension of a liquid metal is described. Assuming that the interaction between metallic pseudo-ions is of the form introduced by Evans, an approximate expression for the excess free energy of the system is derived using the thermodynamic perturbation theory of Weeks, Chandler and Anderson. This excess free energy is then minimized with respect to a parameter which specifies the ion density profile, and the surface tension is given directly. From a consideration of the dependence of the interionic forces on the electron density it is predicted that the ions should take up a very steep density profile at the liquid metal surface. This behaviour is contrasted with that to be expected for rare-gas fluids in which the interatomic forces are density-independent. The values of the surface tension calculated for liquid Na, K and Al from a simplified version of the theory are in reasonable agreement with experiment. (author)

Critical quasiparticle theory applied to heavy fermion metals near an antiferromagnetic quantum phase transition

Science.gov (United States)

Abrahams, Elihu; Wölfle, Peter

2012-01-01

We use the recently developed critical quasiparticle theory to derive the scaling behavior associated with a quantum critical point in a correlated metal. This is applied to the magnetic-field induced quantum critical point observed in YbRh2Si2, for which we also derive the critical behavior of the specific heat, resistivity, thermopower, magnetization and susceptibility, the Grüneisen coefficient, and the thermal expansion coefficient. The theory accounts very well for the available experimental results. PMID:22331893

Preparation of microcellular foam in cylindrical metal targets

International Nuclear Information System (INIS)

Apen, P.G.; Armstrong, S.V.; Moore, J.E.; Espinoza, B.F.; Gurule, V.; Gobby, P.L.; Williams, J.M.

1992-01-01

The preparation of microcellular foam in cylindrical gold targets is described. The goal cylinders were fabricated by electroplating gold onto a silicon bronze mandrel and leaching the mandrel with concentrated nitric acid. After several rinsing and cleaning steps, the cylinders were filled with a solution containing trimethylolpropanetriacrylate (TMPTA). Low density, microcellular polymeric foam was prepared by in situ photopolymerization of the TMPTA solution. Foam preparation was extremely sensitive to metal ion contaminants. In particular, copper ions left behind from the leaching process inhibit polymerization and must be removed in order to obtain uniform, non-shrinking foams. A study on the effects of potential contaminants and polymerization inhibitors on TMPTA photopolymerization is presented. In addition, a procedure for the effective leaching and cleaning of gold cylinders is described

Theory of the optical and microwave properties of metal-dielectric films

International Nuclear Information System (INIS)

Sarychev, A.K.; Bergman, D.J.; Yagil, Y.

1995-01-01

We present a detailed theoretical study of the high frequency response of thin, metal-dielectric inhomogeneous films. Semicontinuous metal films are normally prepared by thermal evaporation or sputtering of the metal on an insulating substrate. The optical properties of such films show anomalous phenomena, which are absent in both the bulk metal and the bulk insulator. Our approach is based upon a direct solution of Maxwell's equations, without having to invoke the quasi-static approximation. Electric and magnetic fields outside the film are related to the currents inside the film. The electromagnetic properties of semicontinuous films are described by two Ohmic parameters, in contrast with the usual description by a single complex conductivity. Our theory reproduces most of the known experimental data. For example, we are able to explain a prominent absorption band near the percolation threshold, which was observed previously in such systems, as well as some other peculiar features of the reflectance and transmittance. We find that metal-dieletric films can exhibit very interesting properties when there is a strong skin effect in the metal grains. The surface conductivity has a universal value c/(2π) at the percolation threshold. We predict that under such conditions the absorptance A, as a funciton of the metal concentration, is dome shaped with sharp edges. It has a maximum at the percolation threshold and its value at this point is universal, namely A=0.5, while the reflectance R and transmittance T have the equal universal value R=T=0.25. This approach can be extended to semicontinuous superconducting films. Such films are also expected to have a well defined absorption band near the percolation threshold. We believe that such a threshold can be approached not only by decreasing the superconductor concentration but also by increasing the temperature towards and above the critical temperature

Screening of active metals for reactive adsorption desulfurization adsorbent using density functional theory

Energy Technology Data Exchange (ETDEWEB)

Wang, Lei; Zhao, Liang, E-mail: liangzhao@cup.edu.cn; Xu, Chunming; Wang, Yuxian; Gao, Jinsen

2017-03-31

Highlights: • Electronic characteristics determined adsorption characteristics of transition metals. • Cobalt has the similar adsorption ability of thiophene as nickel. • Adsorption capacity of Cr and Mo was extremely fierce, while Cu has the potential ability for adsorbing thiophene. • The preference adsorption site for thiophene was hollow site on all the seven surface. - Abstract: To explore characteristics of active metals for reactive adsorption desulfurization (RADS) technology, the adsorption of thiophene on M (100) (M = Cr, Mo, Co, Ni, Cu, Au, and Ag) surfaces was systematically studied by density functional theory with vdW correction (DFT + D3). We found that, in all case, the most stable molecular adsorption site was the hollow site and adsorptive capabilities of thiophene followed the order: Cr > Mo > Co ≈ Ni > Cu > Au ≈ Ag. By analyzing the nature of binding between thiophene and corresponding metals and the electronic structure of metals, the excessive activities of Cr and Mo were found to have a negative regeneration, the passive activities of Au and Ag were found to have an inactive adsorption for RADS adsorbent alone, while Ni and Co have appropriate characteristics as the active metals for RADS, followed by Cu.

General atomistic approach for modeling metal-semiconductor interfaces using density functional theory and nonequilibrium Green's function

DEFF Research Database (Denmark)

Stradi, Daniele; Martinez, Umberto; Blom, Anders

2016-01-01

Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex physics governing their operating principles. Here we introduce...... an atomistic approach based on density functional theory and nonequilibrium Green's function, which includes all the relevant ingredients required to model realistic metal-semiconductor interfaces and allows for a direct comparison between theory and experiments via I-Vbias curve simulations. We apply...... interfaces as it neglects electron tunneling, and that finite-size atomistic models have problems in describing these interfaces in the presence of doping due to a poor representation of space-charge effects. Conversely, the present method deals effectively with both issues, thus representing a valid...

Investigation of the metal binding site in methionine aminopeptidase by density functional theory

DEFF Research Database (Denmark)

Jørgensen, Anne Techau; Norrby, Per-Ola; Liljefors, Tommy

2002-01-01

All methionine aminopeptidases exhibit the same conserved metal binding site. The structure of this site with either Co2+ ions or Zn2+ ions was investigated using density functional theory. The calculations showed that the structure of the site was not influenced by the identity of the metal ions....... This was the case for both of the systems studied; one based on the X-ray structure of the human methionine aminopeptidase type 2 (hMetAP-2) and the other based on the X-ray structure of the E. coli methionine aminopeptidase type 1 (eMetAP-1). Another important structural issue is the identity of the bridging...

Hit and target theories and the molecular theory of radiation action: Notes on the influence of radiation quality

International Nuclear Information System (INIS)

Dennis, J.A.

1977-01-01

The two target and two hit models are the simplest that can be invoked to explain the dependence of the response of eukaryotic cells on radiation quality. The formal mathematical developments of these two models are contrasted using the LET concept as a description of radiation quality. The two hit model is generalised in terms of event sizes in spherical volumes, as in the dual radiation action theory of Kellerer and Rossi. The effects of short tracks and oxygen enhancement are described. Biological damage is considered as originating in any one of a large number of sites within a cell as in the molecular theory of Chadwick and Leenhouts. Evidence from prokaryotic systems of the possible necessity for more complicated models of radiation action and, in particular, for the necessity to account for the dependence of repair and metabolic factors on radiation quality is cited. The 'track segment' and 'track structure' theories are briefly discussed as alternatives to LET for the description of radiation quality. It is suggested that it would be premature to apply the simple two target or two hit models as a basis for the specification of quality factor in radiological protection. The consequence of doing so would be that the current dose limits for gamma radiation would appear to be too high or that the limits for neutron radiation would appear to be too low. (author)

HEAVY ION FUSION SCIENCE VIRTUAL NATIONAL LABORATORY 2nd QUARTER 2010 MILESTONE REPORT. Develop the theory connecting pyrometer and streak camera spectrometer data to the material properties of beam heated targets and compare to the data

International Nuclear Information System (INIS)

More, R.M.; Barnard, J.J.; Bieniosek, F.M.; Henestroza, E.; Lidia, S.M.; Ni, P.A.

2010-01-01

of assuming functional forms when they are unknown, and also represents a first success of the droplet emission theory. The thermal optical emission from a hot metal surface is polarized (for observation angles that are not normal to the surface). By observing the intensity of both polarizations at two or more observation angles the emissivity can be inferred directly, and the temperature at the surface unambiguously determined. Emission from the spolarization (where the E-field is parallel to the surface and normal to the wave vector) is generally less intense than emission from the p-polarization (E-field that is normal to the s-polarization E-field and the wave vector.) The emissivity and temperature may be inferred directly without assuming any specific functional form for the emissivity or resorting to published data tables (which usually do not apply when temperatures reach the WDM regime). We have derived the theory of polarized emission from hot metals, and consider an improved method of temperature determination that takes advantage of polarization measurements, which we call polarization pyrometry. Thus far we have successfully applied the theory to electrically heated metallic filaments, and will apply the theory to beam heated targets when chamber space constraints are removed that will make it feasible to observe the targets at multiple angles. For the case of experiments on NDCX-II, hydrodynamic expansion on a nanosecond timescale that is comparable to the heating time will result in an expanding fluid, with a strong (but finite) density and temperature gradient. Emission will be observed from positions in the foil near the critical density (where the observation photon frequency is equal to the local plasma frequency). By assuming a brightness temperature equal to the local fluid temperature at the critical frequency, a time history of the emission spectrum from an expanding foil can be synthesized from a hydrodynamic simulation of the target. We find

Computational and experimental studies of the flow field near the beam entrance window of a liquid metal target

International Nuclear Information System (INIS)

Geža, Vadims; Milenković, Rade Ž.; Kapulla, Ralf; Dementjevs, Sergejs; Jakovičs, Andris; Wohlmuther, Michael

2014-01-01

Highlights: • Water model of liquid metal target for validation of CFD models was built. • PIV measurements showed flow features in the region near beam entrance window. • The zones with high turbulence kinetic energy were distinguished. • Reasonable agreement between modeling and PIV data was obtained. - Abstract: After the first world liquid metal target has been successfully operated at the SINQ facility at the Paul Scherrer Institut (PSI) for 6 months. The idea of having a reliable target with a bypass flow for cooling the beam entrance window, but with the bypass flow not driven by a separate pump, was examined within the project called LIMETS (Liquid Metal Target for SINQ). In designing of liquid metal targets, turbulence modelling is of high importance due to lack in methods for measuring the spatial distribution of flow and turbulence characteristics. In this study, validation of different turbulence models were performed in water model with hemispherical geometry using particle image velocimetry (PIV) technique. Two components of water flow velocity in plexiglas container with inner radius of 88 mm were measured in different cross sections, with the velocities varying from 1 to 10 m/s. Numerical calculations using large eddy simulation (LES) approach and Reynolds averaged Navier–Stokes (RANS) models were carried out to validate their applicability and study performance issues. Mean velocity and turbulence kinetic energy data were used for comparison of PIV and calculation results. Reasonable agreement was obtained for mean velocity data, with some discrepancies due to the limited length of the inlet tube. However, several discrepancies in turbulence characteristics were found in numerical results, especially in RANS model calculations

Theory of the reaction dynamics of small molecules on metal surfaces

Energy Technology Data Exchange (ETDEWEB)

Jackson, Bret [Univ. of Massachusetts, Amherst, MA (United States)

2016-09-09

The objective of this project has been to develop realistic theoretical models for gas-surface interactions, with a focus on processes important in heterogeneous catalysis. The dissociative chemisorption of a molecule on a metal is a key step in many catalyzed reactions, and is often the rate-limiting step. We have explored the dissociative chemisorption of H₂, H₂O and CH₄ on a variety of metal surfaces. Most recently, our extensive studies of methane dissociation on Ni and Pt surfaces have fully elucidated its dependence on translational energy, vibrational state and surface temperature, providing the first accurate comparisons with experimental data. We have explored Eley-Rideal and hot atom reactions of H atoms with H- and C-covered metal surfaces. H atom interactions with graphite have also been explored, including both sticking and Eley-Rideal recombination processes. Again, our methods made it possible to explain several experiments studying these reactions. The sticking of atoms on metal surfaces has also been studied. To help elucidate the experiments that study these processes, we examine how the reaction dynamics depend upon the nature of the molecule-metal interaction, as well as experimental variables such as substrate temperature, beam energy, angle of impact, and the internal states of the molecules. Electronic structure methods based on Density Functional Theory are used to compute each molecule-metal potential energy surface. Both time-dependent quantum scattering techniques and quasi-classical methods are used to examine the reaction or scattering dynamics. Much of our effort has been directed towards developing improved quantum methods that can accurately describe reactions, as well as include the effects of substrate temperature (lattice vibration).

Towards the blackbox computation of magnetic exchange coupling parameters in polynuclear transition-metal complexes: theory, implementation, and application.

Science.gov (United States)

Phillips, Jordan J; Peralta, Juan E

2013-05-07

We present a method for calculating magnetic coupling parameters from a single spin-configuration via analytic derivatives of the electronic energy with respect to the local spin direction. This method does not introduce new approximations beyond those found in the Heisenberg-Dirac Hamiltonian and a standard Kohn-Sham Density Functional Theory calculation, and in the limit of an ideal Heisenberg system it reproduces the coupling as determined from spin-projected energy-differences. Our method employs a generalized perturbative approach to constrained density functional theory, where exact expressions for the energy to second order in the constraints are obtained by analytic derivatives from coupled-perturbed theory. When the relative angle between magnetization vectors of metal atoms enters as a constraint, this allows us to calculate all the magnetic exchange couplings of a system from derivatives with respect to local spin directions from the high-spin configuration. Because of the favorable computational scaling of our method with respect to the number of spin-centers, as compared to the broken-symmetry energy-differences approach, this opens the possibility for the blackbox exploration of magnetic properties in large polynuclear transition-metal complexes. In this work we outline the motivation, theory, and implementation of this method, and present results for several model systems and transition-metal complexes with a variety of density functional approximations and Hartree-Fock.

Code package for calculation of damage effects of medium-energy protons in metal targets

International Nuclear Information System (INIS)

Coulter, C.A.

1976-12-01

A program package was developed to calculate radiation damage effects produced in a metal target by protons in the 100-MeV to 3.5-GeV energy range. A detailed description is given of the control cards and data cards required to use the code package

Phishing for suitable targets in the Netherlands: routine activity theory and phishing victimization.

Science.gov (United States)

Leukfeldt, E Rutger

2014-08-01

This article investigates phishing victims, especially the increased or decreased risk of victimization, using data from a cybercrime victim survey in the Netherlands (n=10,316). Routine activity theory provides the theoretical perspective. According to routine activity theory, several factors influence the risk of victimization. A multivariate analysis was conducted to assess which factors actually lead to increased risk of victimization. The model included background and financial data of victims, their Internet activities, and the degree to which they were "digitally accessible" to an offender. The analysis showed that personal background and financial characteristics play no role in phishing victimization. Among eight Internet activities, only "targeted browsing" led to increased risk. As for accessibility, using popular operating systems and web browsers does not lead to greater risk, while having up-to-date antivirus software as a technically capable guardian has no effect. The analysis showed no one, clearly defined group has an increased chance of becoming a victim. Target hardening may help, but opportunities for prevention campaigns aimed at a specific target group or dangerous online activities are limited. Therefore, situational crime prevention will have to come from a different angle. Banks could play the role of capable guardian.

Simulation of resonance hyper-Rayleigh scattering of molecules and metal clusters using a time-dependent density functional theory approach.

Science.gov (United States)

Hu, Zhongwei; Autschbach, Jochen; Jensen, Lasse

2014-09-28

Resonance hyper-Rayleigh scattering (HRS) of molecules and metal clusters have been simulated based on a time-dependent density functional theory approach. The resonance first-order hyperpolarizability (β) is obtained by implementing damped quadratic response theory using the (2n + 1) rule. To test this implementation, the prototypical dipolar molecule para-nitroaniline (p-NA) and the octupolar molecule crystal violet are used as benchmark systems. Moreover, small silver clusters Ag 8 and Ag 20 are tested with a focus on determining the two-photon resonant enhancement arising from the strong metal transition. Our results show that, on a per atom basis, the small silver clusters possess two-photon enhanced HRS comparable to that of larger nanoparticles. This finding indicates the potential interest of using small metal clusters for designing new nonlinear optical materials.

Atomistic simulation study of short pulse laser interactions with a metal target under conditions of spatial confinement by a transparent overlayer

Energy Technology Data Exchange (ETDEWEB)

Karim, Eaman T.; Shugaev, Maxim; Wu, Chengping; Zhigilei, Leonid V., E-mail: lz2n@virginia.edu [Department of Materials Science and Engineering, University of Virginia, 395 McCormick Road, Charlottesville, Virginia 22904-4745 (United States); Lin, Zhibin; Hainsey, Robert F. [Electro Scientific Industries, Inc., 13900 NW Science Park Drive, Portland, Oregon 97229 (United States)

2014-05-14

The distinct characteristics of short pulse laser interactions with a metal target under conditions of spatial confinement by a solid transparent overlayer are investigated in a series of atomistic simulations. The simulations are performed with a computational model combining classical molecular dynamics (MD) technique with a continuum description of the laser excitation, electron-phonon equilibration, and electronic heat transfer based on two-temperature model (TTM). Two methods for incorporation of the description of a transparent overlayer into the TTM-MD model are designed and parameterized for Ag-silica system. The material response to the laser energy deposition is studied for a range of laser fluences that, in the absence of the transparent overlayer, covers the regimes of melting and resolidification, photomechanical spallation, and phase explosion of the overheated surface region. In contrast to the irradiation in vacuum, the spatial confinement by the overlayer facilitates generation of sustained high-temperature and high-pressure conditions near the metal-overlayer interface, suppresses the generation of unloading tensile wave, decreases the maximum depth of melting, and prevents the spallation and explosive disintegration of the surface region of the metal target. At high laser fluences, when the laser excitation brings the surface region of the metal target to supercritical conditions, the confinement prevents the expansion and phase decomposition characteristic for the vacuum conditions leading to a gradual cooling of the hot compressed supercritical fluid down to the liquid phase and eventual solidification. The target modification in this case is limited to the generation of crystal defects and the detachment of the metal target from the overlayer.

Exploring the Photovoltaic Properties of Metal Bipyridine Complexes (Metal = Fe, Zn, Cr, and Ru) by Density Functional Theory

Science.gov (United States)

Irfan, Ahmad; Abbas, Ghulam

2018-03-01

The synthesis and characterisation of mononuclear Fe complexes were carried out by using bipyridine (Compound 1) at ambient conditions. Additionally, three more derivatives were designed by substituting the central Fe metal with Zn, Cr, and Ru (Compound 2, Compound 3, and Compound 4), respectively. The ground state geometry calculations were carried out by using density functional theory (DFT) at B3LYP/6-31G** (LANL2DZ) level of theory. We shed light on the frontier molecular orbitals, electronic properties, photovoltaic parameters, and structure-property relationship. The open-circuit voltage is a promising parameter that considerably affects the photovoltaic performance; thus, we have estimated its value by considering the complexes as donors whereas TiO2 and/or Si were used as acceptors. The solar cell performance behaviour was also studied by shedding light on the band alignment and energy level offset.

Non-equilibrium statistical theory about microscopic fatigue cracks of metal in magnetic field

International Nuclear Information System (INIS)

Zhao-Long, Liu; Hai-Yun, Hu; Tian-You, Fan; Xiu-San, Xing

2010-01-01

This paper develops the non-equilibrium statistical fatigue damage theory to study the statistical behaviour of micro-crack for metals in magnetic field. The one-dimensional homogeneous crack system is chosen for study. To investigate the effect caused by magnetic field on the statistical distribution of micro-crack in the system, the theoretical analysis on microcrack evolution equation, the average length of micro-crack, density distribution function of micro-crack and fatigue fracture probability have been performed. The derived results relate the changes of some quantities, such as average length, density distribution function and fatigue fracture probability, to the applied magnetic field, the magnetic and mechanical properties of metals. It gives a theoretical explanation on the change of fatigue damage due to magnetic fields observed by experiments, and presents an analytic approach on studying the fatigue damage of metal in magnetic field. (cross-disciplinary physics and related areas of science and technology)

New theory for crack-tip twinning in fcc metals

Science.gov (United States)

Andric, Predrag; Curtin, W. A.

2018-04-01

Dislocation emission from a crack tip is a necessary mechanism for crack tip blunting and toughening. In fcc metals under Mode I loading, a first partial dislocation is emitted, followed either by a trailing partial dislocation ("ductile" behaviour) or a twinning partial dislocation ("quasi-brittle"). The twinning tendency is usually estimated using the Tadmor and Hai extension of the Rice theory. Extensive molecular statics simulations reveal that the predictions of the critical stress intensity factor for crack tip twinning are always systematically lower (20-35%) than observed. Analyses of the energy change during nucleation reveal that twin partial emission is not accompanied by creation of a surface step while emission of the trailing partial creates a step. The absence of the step during twinning motivates a modified model for twinning nucleation that accounts for the fact that nucleation does not occur directly at the crack tip. Predictions of the modified theory are in excellent agreement with all simulations that show twinning. Emission of the trailing partial dislocation, including the step creation, is predicted using a model recently introduced to accurately predict the first partial emission and shows why twinning is preferred. A second mode of twinning is found wherein the crack first advances by cleavage and then emits the twinning partial at the new crack tip; this mode dominates for emission beyond the first twinning partial. These new theories resolve all the discrepancies between the Tadmor twinning analysis and simulations, and have various implications for fracture behaviour and transitions.

Optical to ultraviolet spectra of sandwiches of benzene and transition metal atoms: Time dependent density functional theory and many-body calculations

DEFF Research Database (Denmark)

Martinez, Jose Ignacio; García Lastra, Juan Maria; Lopez, M. J.

2010-01-01

The optical spectra of sandwich clusters formed by transition metal atoms (titanium, vanadium, and chromium) intercalated between parallel benzene molecules have been studied by time-dependent density functional theory (TDDFT) and many-body perturbation theory. Sandwiches with different number...

Techniques for preparing isotopic targets

International Nuclear Information System (INIS)

Xu Guoji; Guan Shouren; Luo Xinghua; Sun Shuhua

1987-12-01

The techniques of making isotopic targets for nuclear physics experiments are introduced. Vacuum evaporation, electroplating, centrifugal precipitation, rolling and focused heavy-ion beam sputtering used to prepare various isotopic targets at IAE are described. Reduction-distillation with active metals and electrolytic reduction for converting isotope oxides to metals are mentioned. The stripping processes of producing self-supporting isotopic targets are summarized. The store methods of metallic targets are given

Recent developments in human biomonitoring: non-invasive assessment of target tissue dose and effects of pneumotoxic metals.

Science.gov (United States)

Mutti, A; Corradi, M

2006-01-01

Tobacco smoke and polluted environments substantially increase the lung burden of pneumotoxic chemicals, particularly pneumotoxic metallic elements. To achieve a better understanding of the early events between exposure to inhaled toxicants and the onset of adverse effects on the lung, the characterization of dose at the target organ would be extremely useful. Exhaled breath condensate (EBC), obtained by cooling exhaled air under conditions of spontaneous breathing, is a novel technique that could provide a non-invasive assessment of pulmonary pathobiology. Considering that EBC is water practically free of interfering solutes, it represents an ideal biological matrix for elemental characterization. Published data show that several toxic metals and trace elements are detectable in EBC, raising the possibility of using this medium to quantify the lung tissue dose of pneumotoxic substances. This novel approach may represent a significant advance over the analysis of alternative media (blood, serum, urine, hair), which are not as reliable (owing to interfering substances in the complex matrix) and reflect systemic rather than lung (target tissue) levels of both toxic metals and essential trace elements. Data obtained among workers occupationally exposed to either hard metals or chromium (VI) and in smokers with or without chronic obstructive pulmonary disease (COPD) are reviewed to show that--together with biomarkers of exposure--EBC also allows the simultaneous quantification of biomarkers of effect directly sampled from the epithelial lining fluid, thus providing novel insights on both kinetic and dynamic aspects of metal toxicology.

Intercept Algorithm for Maneuvering Targets Based on Differential Geometry and Lyapunov Theory

Directory of Open Access Journals (Sweden)

Yunes Sh. ALQUDSI

2018-03-01

Full Text Available Nowadays, the homing guidance is utilized in the existed and under development air defense systems (ADS to effectively intercept the targets. The targets became smarter and capable to fly and maneuver professionally and the tendency to design missile with a small warhead became greater, then there is a pressure to produce a more precise and accurate missile guidance system based on intelligent algorithms to ensure effective interception of highly maneuverable targets. The aim of this paper is to present an intelligent guidance algorithm that effectively and precisely intercept the maneuverable and smart targets by virtue of the differential geometry (DG concepts. The intercept geometry and engagement kinematics, in addition to the direct intercept condition are developed and expressed in DG terms. The guidance algorithm is then developed by virtue of DG and Lyapunov theory. The study terminates with 2D engagement simulation with illustrative examples, to demonstrate that, the derived DG guidance algorithm is a generalized guidance approach and the well-known proportional navigation (PN guidance law is a subset of this approach.

Target-oriented utility theory for modeling the deterrent effects of counterterrorism

International Nuclear Information System (INIS)

Bier, Vicki M.; Kosanoglu, Fuat

2015-01-01

Optimal resource allocation in security has been a significant challenge for critical infrastructure protection. Numerous studies use game theory as the method of choice, because of the fact that an attacker can often observe the defender’s investment in security and adapt his choice of strategies accordingly. However, most of these models do not explicitly consider deterrence, with the result that they may lead to wasted resources if less investment would be sufficient to deter an attack. In this paper, we assume that the defender is uncertain about the level of defensive investment that would deter an attack, and use the target-oriented utility to optimize the level of defensive investment, taking into account the probability of deterrence. - Highlights: • We propose a target-oriented utility model for attacker deterrence. • We model attack deterrence as a function of attacker success probability. • We compare target-oriented utility model and conventional game-theoretical model. • Results show that our model results better value of the defender’s objective function. • Results support that defending series systems is more difficult than parallel systems

Theory and practice of metal electrodeposition

CERN Document Server

Gamburg, Yuliy D

2011-01-01

fills the gap between modern developments in electrochemistry and outdated information on metals electrodeposition currently available in competing titles essential information on the theoretical and practical electrochemistry necessary to investigate modern metal deposition is provided part of the growing literature on electrodeposition

EURISOL Multi-MW Target: Investigation of the hydrodynamics of liquid metal (Hg) jet

CERN Document Server

Freibergs, J

In order to develop a windowless target it is necessary to investigate the hydrodynamics of liquid metal (Hg) jet. On the basis of the schematic layout of a high-power target module presented in Ref. [2], and the parameters of the windowless target (speed of the mercury jet up to 30 m/s, diameter of jet 10-20 mm and length of jet about 1 m), a first estimation of the parameters of the main components of a Hg-loop has been obtained by the Institute of Physics, University of Latvia. A preliminary engineering design of a functional Hg-loop to be constructed soon is also proposed. A simplified water stand has been developed with the ability of testing different Hg-nozzle configurations. The tests carried out showed that the kinetic energy of the jet is so high that the coaxial water flow at contact point is transformed into small bubbles (spray). The characteristics of the jet were shown to depend on the pressure of the stand.

Density functional theory based study of chlorine doped WS2-metal interface

International Nuclear Information System (INIS)

Chanana, Anuja; Mahapatra, Santanu

2016-01-01

Investigation of a transition metal dichalcogenide (TMD)-metal interface is essential for the effective functioning of monolayer TMD based field effect transistors. In this work, we employ the Density Functional Theory calculations to analyze the modulation of the electronic structure of monolayer WS 2 with chlorine doping and the relative changes in the contact properties when interfaced with gold and palladium. We initially examine the atomic and electronic structures of pure and doped monolayer WS 2 supercell and explore the formation of midgap states with band splitting near the conduction band edge. Further, we analyze the contact nature of the pure supercell with Au and Pd. We find that while Au is physiosorbed and forms n-type contact, Pd is chemisorped and forms p-type contact with a higher valence electron density. Next, we study the interface formed between the Cl-doped supercell and metals and observe a reduction in the Schottky barrier height (SBH) in comparison to the pure supercell. This reduction found is higher for Pd in comparison to Au, which is further validated by examining the charge transfer occurring at the interface. Our study confirms that Cl doping is an efficient mechanism to reduce the n-SBH for both Au and Pd, which form different types of contact with WS 2 .

Density functional theory study on Herzberg-Teller contribution in Raman scattering from 4-aminothiophenol-metal complex and metal-4-aminothiophenol-metal junction

Science.gov (United States)

Liu, Shasha; Zhao, Xiuming; Li, Yuanzuo; Zhao, Xiaohong; Chen, Maodu

2009-06-01

Density functional theory (DFT) and time-dependent DFT calculations have been performed to investigate the Raman scattering spectra of metal-molecule complex and metal-molecule-metal junction architectures interconnected with 4-aminothiophenol (PATP) molecule. The simulated profiles of normal Raman scattering (NRS) spectra for the two complexes (Ag2-PATP and PATP-Au2) and the two junctions (Ag2-PATP-Au2 and Au2-PATP-Ag2) are similar to each other, but exhibit obviously different Raman intensities. Due to the lager static polarizabilities of the two junctions, which directly influence the ground state chemical enhancement in NRS spectra, the calculated normal Raman intensities of them are stronger than those of two complexes by the factor of 102. We calculate preresonance Raman scattering (RRS) spectra with incident light at 1064 nm, which is much lower than the S1 electronic transition energy of complexes and junctions. Ag2-PATP-Au2 and Au2-PATP-Ag2 junctions yield higher Raman intensities than those of Ag2-PATP and PATP-Au2 complexes, especially for b2 modes. This effect is mainly attributed to charge transfer (CT) between the metal gap and the PAPT molecule which results in the occurrence of CT resonance enhancement. The calculated pre-RRS spectra strongly depend on the electronic transition state produced by new structures. With excitation at 514.5 nm, the calculated pre-RRS spectra of two complexes and two junctions are stronger than those of with excitation at 1064 nm. A charge difference densities methodology has been used to visually describe chemical enhancement mechanism of RRS spectrum. This methodology aims at visualizing intermolecular CT which provides direct evidence of the Herzberg-Teller mechanism.

Ground-state properties of rare-earth metals: an evaluation of density-functional theory

International Nuclear Information System (INIS)

Söderlind, Per; Turchi, P E A; Landa, A; Lordi, V

2014-01-01

The rare-earth metals have important technological applications due to their magnetic properties, but are scarce and expensive. Development of high-performance magnetic materials with less rare-earth content is desired, but theoretical modeling is hampered by complexities of the rare earths electronic structure. The existence of correlated (atomic-like) 4f electrons in the vicinity of the valence band makes any first-principles theory challenging. Here, we apply and evaluate the efficacy of density-functional theory for the series of lanthanides (rare earths), investigating the influence of the electron exchange and correlation functional, spin-orbit interaction, and orbital polarization. As a reference, the results are compared with those of the so-called ‘standard model’ of the lanthanides in which electrons are constrained to occupy 4f core states with no hybridization with the valence electrons. Some comparisons are also made with models designed for strong electron correlations. Our results suggest that spin–orbit coupling and orbital polarization are important, particularly for the magnitude of the magnetic moments, and that calculated equilibrium volumes, bulk moduli, and magnetic moments show correct trends overall. However, the precision of the calculated properties is not at the level of that found for simpler metals in the Periodic Table of Elements, and the electronic structures do not accurately reproduce x-ray photoemission spectra. (paper)

Targeted Catalytic Inactivation of Angiotensin Converting Enzyme by Lisinopril-Coupled Transition Metal Chelates

Science.gov (United States)

Joyner, Jeff C.; Hocharoen, Lalintip; Cowan, J. A.

2012-01-01

A series of compounds that target reactive transition metal chelates to somatic Angiotensin Converting Enzyme (sACE-1) have been synthesized. Half maximal inhibitory concentrations (IC50) and rate constants for both inactivation and cleavage of full length sACE-1 have been determined and evaluated in terms of metal-chelate size, charge, reduction potential, coordination unsaturation, and coreactant selectivity. Ethylenediamine-tetraacetic acid (EDTA), nitrilotriacetic acid (NTA), 1,4,7,10-tetraazacyclo-dodecane-1,4,7,10-tetraacetic acid (DOTA), and tripeptide GGH were linked to the lysine sidechain of lisinopril by EDC/NHS coupling. The resulting amide-linked chelate-lisinopril (EDTA-lisinopril, NTA-lisinopril, DOTA-lisinopril, and GGH-lisinopril) conjugates were used to form coordination complexes with iron, cobalt, nickel and copper, such that lisinopril could mediate localization of the reactive metal chelates to sACE-1. ACE activity was assayed by monitoring cleavage of the fluorogenic substrate Mca-RPPGFSAFK(Dnp)-OH, a derivative of bradykinin, following pre-incubation with metal-chelate-lisinopril compounds. Concentration-dependent inhibition of sACE-1 by metal-chelate-lisinopril complexes revealed IC50 values ranging from 44 nM to 4,500 nM for Ni-NTA-lisinopril and Ni-DOTA-lisinopril, respectively, versus 1.9 nM for lisinopril. Stronger inhibition was correlated with smaller size and lower negative charge of the attached metal chelates. Time-dependent inactivation of sACE-1 by metal-chelate-lisinopril complexes revealed a remarkable range of catalytic activities, with second order rate constants as high as 150,000 M−1min−1 (Cu-GGH-lisinopril), while catalyst-mediated cleavage of sACE-1 typically occurred at much lower rates, indicating that inactivation arose primary from sidechain modification. Optimal inactivation of sACE-1 was observed when the reduction potential for the metal center was poised near 1000 mV, reflecting the difficulty of protein

Targeted catalytic inactivation of angiotensin converting enzyme by lisinopril-coupled transition-metal chelates.

Science.gov (United States)

Joyner, Jeff C; Hocharoen, Lalintip; Cowan, J A

2012-02-22

A series of compounds that target reactive transition-metal chelates to somatic angiotensin converting enzyme (sACE-1) have been synthesized. Half-maximal inhibitory concentrations (IC(50)) and rate constants for both inactivation and cleavage of full-length sACE-1 have been determined and evaluated in terms of metal chelate size, charge, reduction potential, coordination unsaturation, and coreactant selectivity. Ethylenediaminetetraacetic acid (EDTA), nitrilotriacetic acid (NTA), 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid (DOTA), and tripeptide GGH were linked to the lysine side chain of lisinopril by 1-ethyl-3-[3-(dimethylamino)propyl]carbodiimide hydrochloride/N-hydroxysuccinimide coupling. The resulting amide-linked chelate-lisinopril (EDTA-lisinopril, NTA-lisinopril, DOTA-lisinopril, and GGH-lisinopril) conjugates were used to form coordination complexes with iron, cobalt, nickel, and copper, such that lisinopril could mediate localization of the reactive metal chelates to sACE-1. ACE activity was assayed by monitoring cleavage of the fluorogenic substrate Mca-RPPGFSAFK(Dnp)-OH, a derivative of bradykinin, following preincubation with metal chelate-lisinopril compounds. Concentration-dependent inhibition of sACE-1 by metal chelate-lisinopril complexes revealed IC(50) values ranging from 44 to 4500 nM for Ni-NTA-lisinopril and Ni-DOTA-lisinopril, respectively, versus 1.9 nM for lisinopril. Stronger inhibition was correlated with smaller size and lower negative charge of the attached metal chelates. Time-dependent inactivation of sACE-1 by metal chelate-lisinopril complexes revealed a remarkable range of catalytic activities, with second-order rate constants as high as 150,000 M(-1) min(-1) (Cu-GGH-lisinopril), while catalyst-mediated cleavage of sACE-1 typically occurred at much lower rates, indicating that inactivation arose primarily from side chain modification. Optimal inactivation of sACE-1 was observed when the reduction potential for the

Warden’s Five-Ring System Theory: Legitimate Wartime Military Targeting or an Increased Potential to Violate the Law and Norms of Expected Behavior?

Science.gov (United States)

2000-04-01

the five-ring system theory that dramatically improves the warfighters ability to systematically identify wartime targets. However, for all of its...acclaim, little has been written about Warden’s five-ring system theory . Even less has been written about the legal and moral implications of using Warden’s theory to identify wartime targets.

s-wave elastic scattering of antihydrogen off atomic alkali-metal targets

International Nuclear Information System (INIS)

Sinha, Prabal K.; Ghosh, A. S.

2006-01-01

We have investigated the s-wave elastic scattering of antihydrogen atoms off atomic alkali-metal targets (Li, Na, K, and Rb) at thermal energies (10 -16 -10 -4 a.u.) using an atomic orbital expansion technique. The elastic cross sections of these systems at thermal energies are found to be very high compared to H-H and H-He systems. The theoretical models employed in this study are so chosen to consider long-range forces dynamically in the calculation. The mechanism of cooling suggests that Li may be considered to be a good candidate as a buffer gas for enhanced cooling of antihydrogen atoms to ultracold temperature

Multispectral Detection with Metal-Dielectric Filters: An Investigation in Several Wavelength Bands with Temporal Coupled-Mode Theory

Science.gov (United States)

Lesmanne, Emeline; Espiau de Lamaestre, Roch; Boutami, Salim; Durantin, Cédric; Dussopt, Laurent; Badano, Giacomo

2016-09-01

Multispectral infrared (IR) detection is of great interest to enhance our ability to gather information from a scene. Filtering is a low-cost alternative to the complex multispectral device architectures to which the IR community has devoted much attention. Multilayer dielectric filters are standard in industry, but they require changing the thickness of at least one layer to tune the wavelength. Here, we pursue an approach based on apertures in a metallic layer of fixed thickness, in which the filtered wavelengths are selected by varying the aperture geometry. In particular, we study filters made of at least one sheet of resonating apertures in metal embedded in dielectrics. We will discuss two interesting problems that arise when one attempts to design such filters. First, metallic absorption must be taken into account. Second, the form and size of the pattern is limited by lithography. We will present some design examples and an attempt at explaining the filtering behavior based on the temporal coupled mode theory. That theory models the filter as a resonator interacting with the environment via loss channels. The transmission is solely determined by the loss rates associated with those channels. This model allows us to give a general picture of the filtering performance and compare their characteristics at different wavelength bands.

Search for Two Categories of Target Produces Fewer Fixations to Target-Color Items

Science.gov (United States)

Menneer, Tamaryn; Stroud, Michael J.; Cave, Kyle R.; Li, Xingshan; Godwin, Hayward J.; Liversedge, Simon P.; Donnelly, Nick

2012-01-01

Searching simultaneously for metal threats (guns and knives) and improvised explosive devices (IEDs) in X-ray images is less effective than 2 independent single-target searches, 1 for metal threats and 1 for IEDs. The goals of this study were to (a) replicate this dual-target cost for categorical targets and to determine whether the cost remains…

Using NIF to Test Theories of High-Pressure, High-Rate Plastic Flow in Metals

Science.gov (United States)

Rudd, Robert E.; Arsenlis, A.; Cavallo, R. M.; Huntington, C. M.; McNaney, J. M.; Park, H. S.; Powell, P.; Prisbrey, S. T.; Remington, B. A.; Swift, D.; Wehrenberg, C. E.; Yang, L.

2017-10-01

Precisely controlled plasmas are playing key roles both as pump and probe in experiments to understand the strength of solid metals at high energy density (HED) conditions. In concert with theoretical advances, these experiments have enabled a predictive capability to model material strength at Mbar pressures and high strain rates. Here we describe multiscale strength models developed for tantalum starting with atomic bonding and extending up through the mobility of individual dislocations, the evolution of dislocation networks and so on until the ultimate material response at the scale of an experiment. Experiments at the National Ignition Facility (NIF) probe strength in metals ramp compressed to 1-8 Mbar. The model is able to predict 1 Mbar experiments without adjustable parameters. The combination of experiment and theory has shown that solid metals can behave significantly differently at HED conditions. We also describe recent studies of lead compressed to 3-5 Mbar. Work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under contract DE-AC52-07NA273.

Influence of plasma pressure gradient on melt layer macroscopic erosion of metal targets in disruption simulation experiments

Energy Technology Data Exchange (ETDEWEB)

Tereshin, V.I.; Garkusha, I.E. E-mail: garkusha@ipp.kharkov.ua; Bandura, A.N.; Byrka, O.V.; Chebotarev, V.V.; Makhlaj, V.A.; Solyakov, D.G.; Wuerz, H

2003-03-01

Melt layer erosion of metal targets under pulsed high heat loads is discussed. Tungsten, copper, aluminum, and titanium targets were exposed to perpendicular and inclined plasma impact in the quasi-steady-state plasma accelerator QSPA Kh-50. Melt layer motion results in erosion crater formation with rather large mountains of the resolidified material at the crater edge. It is shown that macroscopic motion of the melt layer and surface cracking are the main factors responsible for tungsten erosion.

Influence of plasma pressure gradient on melt layer macroscopic erosion of metal targets in disruption simulation experiments

International Nuclear Information System (INIS)

Tereshin, V.I.; Garkusha, I.E.; Bandura, A.N.; Byrka, O.V.; Chebotarev, V.V.; Makhlaj, V.A.; Solyakov, D.G.; Wuerz, H.

2003-01-01

Melt layer erosion of metal targets under pulsed high heat loads is discussed. Tungsten, copper, aluminum, and titanium targets were exposed to perpendicular and inclined plasma impact in the quasi-steady-state plasma accelerator QSPA Kh-50. Melt layer motion results in erosion crater formation with rather large mountains of the resolidified material at the crater edge. It is shown that macroscopic motion of the melt layer and surface cracking are the main factors responsible for tungsten erosion

Anticancer Activity of Metal Complexes: Involvement of Redox Processes

Science.gov (United States)

Jungwirth, Ute; Kowol, Christian R.; Keppler, Bernhard K.; Hartinger, Christian G.; Berger, Walter; Heffeter, Petra

2012-01-01

Cells require tight regulation of the intracellular redox balance and consequently of reactive oxygen species for proper redox signaling and maintenance of metal (e.g., of iron and copper) homeostasis. In several diseases, including cancer, this balance is disturbed. Therefore, anticancer drugs targeting the redox systems, for example, glutathione and thioredoxin, have entered focus of interest. Anticancer metal complexes (platinum, gold, arsenic, ruthenium, rhodium, copper, vanadium, cobalt, manganese, gadolinium, and molybdenum) have been shown to strongly interact with or even disturb cellular redox homeostasis. In this context, especially the hypothesis of “activation by reduction” as well as the “hard and soft acids and bases” theory with respect to coordination of metal ions to cellular ligands represent important concepts to understand the molecular modes of action of anticancer metal drugs. The aim of this review is to highlight specific interactions of metal-based anticancer drugs with the cellular redox homeostasis and to explain this behavior by considering chemical properties of the respective anticancer metal complexes currently either in (pre)clinical development or in daily clinical routine in oncology. PMID:21275772

D- production by multiple charge-transfer collisions in metal-vapor targets. [1 to 50 keV D/sup +/

Energy Technology Data Exchange (ETDEWEB)

Schlachter, A.S.

1977-09-01

A beam of D/sup -/ions can be produced by multiple charge-transfer collisions of a D/sup +/ beam in a thick metal-vapor target. Cross sections and equilibrium charge-state fractions are presented and discussed.

Metal doped fluorocarbon polymer films prepared by plasma polymerization using an RF planar magnetron target

International Nuclear Information System (INIS)

Biederman, H.; Holland, L.

1983-01-01

Fluorocarbon films have been prepared by plasma polymerization of CF 4 using an RF planar magnetron with an aluminium target. More than one order of magnitude higher deposition rate has been achieved in comparison with an r.f. diode system operated under similar conditions of monomer pressure and flow rate and power input. A glow discharge in a CF 4 [25%]-argon[75%] mixture was used to incorporate aluminium from a target electrode into the polymer films. The foregoing mixture and another based on CF 4 [87%]-argon[13%] were used in the RF discharge with a copper target. Some experiments with a gold target and pure CF 4 as the inlet gas were also made. The film structure was examined by SEM and TEM and characteristic micrographs are presented here. The composition of the films was estimated from an EAS study. The sheet resistivity of the metal/polymer film complexes was determined. (orig.)

EURISOL-DS Multi-MW Target Preliminary Study of the Liquid Metal Proton-to-Neutron Converter

CERN Document Server

Herrera-Martínez, A; CERN. Geneva. AB Department

2006-01-01

This technical note summarises the design calculations performed within Task #2 of the European Isotope Separation On-Line Radioactive Ion Beam Facility Design Study (EURISOL-DS) [1]. A preliminary study was carried out in order to determine the optimum value of relevant parameters in the target design. Different scenarios were simulated using the Monte Carlo code FLUKA [2]. Namely, sensitivity studies were performed to assess the impact of the projectile particle energy on the neutronics and energy deposition in the spallation target. The optimal target dimensions were also studied for every case as well as the proper target material for the liquid metal proton-to-neutron converter, since mercury and lead-bismuth eutectic are reasonable options. The effect of the beam width on the power densities was also evaluated, taking into account the geometrical limitations of the facility. Finally, a comparison between protons and deuterons as primary particles was performed, acknowledging the limitations of using FLU...

Metal doped fluorocarbon polymer films prepared by plasma polymerization using an RF planar magnetron target

Energy Technology Data Exchange (ETDEWEB)

Biederman, H.; Holland, L. (Sussex Univ., Brighton (UK). Lab. for Plasma Materials Processing)

1983-07-01

Fluorocarbon films have been prepared by plasma polymerization of CF/sub 4/ using an RF planar magnetron with an aluminium target. More than one order of magnitude higher deposition rate has been achieved in comparison with an R.F. diode system operated under similar conditions of monomer pressure and flow rate and power input. A glow discharge in a CF/sub 4/(25%)-argon(75%) mixture was used to incorporate aluminium from a target electrode into the polymer films. The foregoing mixture and another based on CF/sub 4/(87%)-argon(13%) were used in the RF discharge with a copper target. Some experiments with a gold target and pure CF/sub 4/ as the inlet gas were also made. The film structure was examined by SEM and TEM and characteristic micrographs are presented here. The composition of the films was estimated from an EAS study. The sheet resistivity of the metal/polymer film complexes was determined.

Target continuum distorted-wave theory for collisions of fast protons with atomic hydrogen

International Nuclear Information System (INIS)

Crothers, D.S.F.; Dunseath, K.M.

1990-01-01

By considering the target continuum distorted-wave (TCDW) theory as the high-energy limit of the half-way house variational continuum distorted-wave theory, it is shown not only that there is no intermediate elastic divergence but also that the second-order amplitude based on a purely elastic intermediate state is of order υ -6 and is thus negligible. The residual inelastic TCDW theory is developed to second-order at high velocities. It is used to describe charge exchange during collisions of fast protons with atomic hydrogen. Using an on-shell peaking approximation and considering 1s-1s capture it is shown that the residual purely second-order transition amplitude comprises two terms, one real term of order υ -6 and one purely imaginary term of order υ -7 ln υ. At 5 MeV laboratory energy, it is shown that these are negligible. It is also shown that the υ -5 first-order term gives a differential cross section in very good agreement with an experiment at all angles including forward, interference minimum, Thomas maximum and large angles, particularly having folded our theory over experimental resolution. (author)

The saturation phenomenon in Kr85 ion implantation in metallic targets

International Nuclear Information System (INIS)

Baptista Junior, V. de P.

1978-01-01

Noble gases, as Krypton containing the radioative isotope Kr 85 , can be stably incorporated into a wide variety of solids and used as tracers or a kind of sensitive probe to measure chemical and physical phenomena. A general review is presented about the methods of incorporation with emphasis on ion bombardment and saturation. The problem of saturation of metal targets was correlated to certain properties in order to get a mathematical approach. Six properties were chosen as more significative to produce a simple model of saturation on experiments of ion implantation with Kr 85 at 45 KeV. The accuracy of the model is limited by the experimental error, the available data and its own simplicity. (Author) [pt

Theory of the low-voltage impedance of superconductor-- p insulator--normal metal tunnel junctions

International Nuclear Information System (INIS)

Lemberger, T.R.

1984-01-01

A theory for the low-voltage impedance of a superconductor-- p insulator--normal metal tunnel junction is developed that includes the effects of charge imbalance and of quasiparticle fluctuations. A novel, inelastic, charge-imbalance relaxation process is identified that is associated with the junction itself. This new process leads to the surprising result that the charge-imbalance component of the dc resistance of a junction becomes independent of the electron-phonon scattering rate as the insulator resistance decreases

Thermal hydraulic numerical investigation of the heavy liquid metal free surface of MYRRHA spallation target experimental

International Nuclear Information System (INIS)

Batta, A.; Class, A.

2015-01-01

The first advanced design of accelerator-driven systems (ADS) is currently being built in SCK-CEN (Mol, Belgium): MYRRHA (Multi-purpose hybrid research reactor for high-tech applications). The experiment investigates the free surface design of the MYRRHA target. The free surface lead-bismuth eutectic (LBE) liquid metal experiment is a full-scale model of the concentric MYRRHA target. The design of the target is combined with CFD simulations using a volume of fluid method accounting for mass transfer across the free surface. The model used has been validated with water experimental results. The design of the target enables a high fluid velocity and a stable surface at the beam entry. In the current work, we present numerical results of Star- CD simulations employing a high-resolution interface-capturing scheme in conjunction with the cavitation model for the nominal operation conditions. Thermal hydraulic of the target is considered for the nominal flow rate and nominal heat load. Results show that the target has a very stable free surface configuration for the considered flow rate and heat load

Time-Dependent Density Functional Theory Analysis of Triphenylamine-Functionalized Graphene Doped with Transition Metals for Photocatalytic Hydrogen Production.

Science.gov (United States)

Mota, Elder A V; Neto, Abel F G; Marques, Francisco C; Mota, Gunar V S; Martins, Marcelo G; Costa, Fabio L P; Borges, Rosivaldo S; Neto, Antonio M J C

2018-07-01

The electronic structures and optical properties of triphenylamine-functionalized graphene (G-TPA) doped with transition metals, using water as a solvent, were theoretically investigated to verify the efficiency of photocatalytic hydrogen production with the use of transition metals. This study was performed by Density Functional Theory and Time-dependent Density Functional Theory through Gaussian 09W software, adopting the B3LYP functional for all structures. The 6-31g(d) basis set was used for H, C and N atoms, and the LANL2DZ basis set for transition metals using the Effective Core Potentials method. Two approaches were adopted: (1) using single metallic dopants (Ni, Pd, Fe, Os and Pt) and (2) using combinations of Ni with the other dopants (NiPd, NiPt, NiFe and NiOs). The DOS spectra reveal an increase of accessible states in the valence shell, in addition to a gap decrease for all dopants. This doping also increases the absorption in the visible region of solar radiation where sunlight is most intense (400 nm to 700 nm), with additional absorption peaks. The results lead us to propose the G-TPA structures doped with Ni, Pd, Pt, NiPt or NiPd to be novel catalysts for the conversion of solar energy for photocatalytic hydrogen production, since they improve the absorption of solar energy in the range of interest for solar radiation; and act as reaction centers, reducing the required overpotential for hydrogen production from water.

Theory of tunneling in metal--superconductor devices: Supercurrents in the superconductor gap at zero temperature

International Nuclear Information System (INIS)

Garcia, N.; Flores, F.; Guinea, F.

1988-01-01

Tunneling experiments in metal-oxide superconductor have shown the existence of ''leakage'' currents for applied voltages V smaller than one-half of the superconductor gap Δ. These currents are independent of temperature T. Recently experiments with scanning tunneling microscopy (STM) and squeezable tunnel junctions have shown that the observation of the superconductor gap depends strongly on the resistance in the junction. In fact only for resistances larger than ∼10 6 Ω the gap is clearly observable. These experiments have been explained in terms of the perturbative Hamiltonian formalism of Bardeen. However, it may happen that this theory while applicable for very large resistances may not be so for small tunnel resistances. We present here a nonperturbative theory in all orders of the transmitivity chemical bondTochemical bond 2 and show the existence of supercurrents for values of V 2 . We believe that experiments in STM and other junctions should be interpreted in the frame of this theory

The Biomechanisms of Metal and Metal-Oxide Nanoparticles’ Interactions with Cells

Directory of Open Access Journals (Sweden)

Sondra S. Teske

2015-01-01

Full Text Available Humans are increasingly exposed to nanoparticles (NPs in medicine and in industrial settings, where significant concentrations of NPs are common. However, NP interactions with and effects on biomolecules and organisms have only recently been addressed. Within we review the literature regarding proposed modes of action for metal and metal-oxide NPs, two of the most prevalent types manufactured. Iron-oxide NPs, for instance, are used as tracers for magnetic resonance imaging of oncological tumors and as vehicles for therapeutic drug delivery. Factors and theories that determine the physicochemical and biokinetic behaviors of NPs are discussed, along with the observed toxicological effects of NPs on cells. Key thermodynamic and kinetic models that explain the sources of energy transfer from NPs to biological targets are summarized, in addition to quantitative structural activity relationship (QSAR modeling efforts. Future challenges for nanotoxicological research are discussed. We conclude that NP studies based on cell culture are often inconsistent and underestimate the toxicity of NPs. Thus, the effect of NPs needs to be examined in whole animal systems.

Theory of Temperature Dependence of the Magnetization in Rare-Earth-Transition-Metal Alloys

DEFF Research Database (Denmark)

Szpunar, B.; Lindgård, Per-Anker

1977-01-01

-spin. The interaction is mediated by an effective alloy medium calculated using the CPA theory and elliptic densities of states. Es wird gezeigt, daß die Temperaturabhängigkeit der magnetischen Momente und die Curie-Temperatur sowie die Temperatur der ferrimagnetischen Kompensation für Gd1-xTx (T = Co, Ni und Fe) und Y......1-xCox durch ein einfaches Model1 erklärt werden können, das eine RKKY-Wechsel-wirkung zwischen den Momenten der Seltenen Erden und des Pseudo-Spins des Übergangsmetalls annimmt. Die Wechselwirkung wird durch ein effektives Legierungsmedium übermittelt, das mit der CPA-Theorie und elliptischen......It is shown that the temperature dependence of the magnetic moments and Curie and ferrimagnetic compensation temperatures for Gdl-xTx (T = Co, Ni, and Fe) and Y1-xCox can be accounted for by a simple model assuming a RKKY interaction between the rare-earth moments and the transition-metal pseudo...

Enhanced electron emission from coated metal targets: Effect of surface thickness on performance

Directory of Open Access Journals (Sweden)

Saibabu Madas

2018-03-01

Full Text Available In this work, we establish an analytical formalism to address the temperature dependent electron emission from a metallic target with thin coating, operating at a finite temperature. Taking into account three dimensional parabolic energy dispersion for the target (base material and suitable thickness dependent energy dispersion for the coating layer, Fermi Dirac statistics of electron energy distribution and Fowler’s mechanism of the electron emission, we discuss the dependence of the emission flux on the physical properties such as the Fermi level, work function, thickness of the coating material, and operating temperature. Our systematic estimation of how the thickness of coating affects the emission current demonstrates superior emission characteristics for thin coating layer at high temperature (above 1000 K, whereas in low temperature regime, a better response is expected from thicker coating layer. This underlying fundamental behavior appears to be essentially identical for all configurations when work function of the coating layer is lower than that of the bulk target work function. The analysis and predictions could be useful in designing new coated materials with suitable thickness for applications in the field of thin film devices and field emitters.

Enhanced electron emission from coated metal targets: Effect of surface thickness on performance

Science.gov (United States)

Madas, Saibabu; Mishra, S. K.; Upadhyay Kahaly, Mousumi

2018-03-01

In this work, we establish an analytical formalism to address the temperature dependent electron emission from a metallic target with thin coating, operating at a finite temperature. Taking into account three dimensional parabolic energy dispersion for the target (base) material and suitable thickness dependent energy dispersion for the coating layer, Fermi Dirac statistics of electron energy distribution and Fowler's mechanism of the electron emission, we discuss the dependence of the emission flux on the physical properties such as the Fermi level, work function, thickness of the coating material, and operating temperature. Our systematic estimation of how the thickness of coating affects the emission current demonstrates superior emission characteristics for thin coating layer at high temperature (above 1000 K), whereas in low temperature regime, a better response is expected from thicker coating layer. This underlying fundamental behavior appears to be essentially identical for all configurations when work function of the coating layer is lower than that of the bulk target work function. The analysis and predictions could be useful in designing new coated materials with suitable thickness for applications in the field of thin film devices and field emitters.

Electron band theory 1952-1962

International Nuclear Information System (INIS)

Lomer, W.M.

1980-01-01

Work undertaken by the Theoretical Physics Division between 1952 and 1965 to obtain an understanding of electrons in metals, with uranium and the actinides and the structurally-important transition metals as the main targets is examined. A main result of that period was a conviction that the majority of the physical properties of all metals, except the 4f rare-earth series and the actinides beyond uranium, were dominated by band effects which could be described well enough for most purposes by simple one-electron calculations with simple self-consistent fields. The period from 1960 on showed increasingly clearly the necessity of incorporating relativistic spin-orbit coupling terms in the heavy metals, and some 'local exchange field' correction to the fields close to nuclei. The problems of the non-local interaction of spins - highly important for alloy theory and for antiferromagnetic instability -required the evolution of computers large enough to produce wave-functions at all wave-vectors for all bands so that the susceptibility at arbitrary wave-vector could be computed. This work has not proved to be very illuminating so far, and much interest again focusses today on heuristic arguments that give qualitative descriptions of band structures, such as canonical d-bands to account for crystal structure. (UK)

Density functional theory based study of chlorine doped WS{sub 2}-metal interface

Energy Technology Data Exchange (ETDEWEB)

Chanana, Anuja; Mahapatra, Santanu, E-mail: santanu@dese.iisc.ernet.in [NanoScale Device Research Laboratory, Department of Electronic Systems Engineering, Indian Institute of Science, Bengaluru, Karnataka 560012 (India)

2016-03-07

Investigation of a transition metal dichalcogenide (TMD)-metal interface is essential for the effective functioning of monolayer TMD based field effect transistors. In this work, we employ the Density Functional Theory calculations to analyze the modulation of the electronic structure of monolayer WS{sub 2} with chlorine doping and the relative changes in the contact properties when interfaced with gold and palladium. We initially examine the atomic and electronic structures of pure and doped monolayer WS{sub 2} supercell and explore the formation of midgap states with band splitting near the conduction band edge. Further, we analyze the contact nature of the pure supercell with Au and Pd. We find that while Au is physiosorbed and forms n-type contact, Pd is chemisorped and forms p-type contact with a higher valence electron density. Next, we study the interface formed between the Cl-doped supercell and metals and observe a reduction in the Schottky barrier height (SBH) in comparison to the pure supercell. This reduction found is higher for Pd in comparison to Au, which is further validated by examining the charge transfer occurring at the interface. Our study confirms that Cl doping is an efficient mechanism to reduce the n-SBH for both Au and Pd, which form different types of contact with WS{sub 2}.

Heavy-ion targets

International Nuclear Information System (INIS)

Adair, H.L.; Kobisk, E.H.

1985-01-01

This chapter examines the characteristics of targets required in heavy-ion accelerator physics experiments. The effects of target parameters on heavy-ion experimental results are reviewed. The target fabrication and characterization techniques used to minimize experimental problems during heavy-ion bombardment are described. Topics considered include target thickness and uniformity, target lifetime, target purity, substrate materials, Doppler shift effects, metal preparations, and target preparation methods

Metal cofactor modulated folding and target recognition of HIV-1 NCp7.

Science.gov (United States)

Ren, Weitong; Ji, Dongqing; Xu, Xiulian

2018-01-01

The HIV-1 nucleocapsid 7 (NCp7) plays crucial roles in multiple stages of HIV-1 life cycle, and its biological functions rely on the binding of zinc ions. Understanding the molecular mechanism of how the zinc ions modulate the conformational dynamics and functions of the NCp7 is essential for the drug development and HIV-1 treatment. In this work, using a structure-based coarse-grained model, we studied the effects of zinc cofactors on the folding and target RNA(SL3) recognition of the NCp7 by molecular dynamics simulations. After reproducing some key properties of the zinc binding and folding of the NCp7 observed in previous experiments, our simulations revealed several interesting features in the metal ion modulated folding and target recognition. Firstly, we showed that the zinc binding makes the folding transition states of the two zinc fingers less structured, which is in line with the Hammond effect observed typically in mutation, temperature or denaturant induced perturbations to protein structure and stability. Secondly, We showed that there exists mutual interplay between the zinc ion binding and NCp7-target recognition. Binding of zinc ions enhances the affinity between the NCp7 and the target RNA, whereas the formation of the NCp7-RNA complex reshapes the intrinsic energy landscape of the NCp7 and increases the stability and zinc affinity of the two zinc fingers. Thirdly, by characterizing the effects of salt concentrations on the target RNA recognition, we showed that the NCp7 achieves optimal balance between the affinity and binding kinetics near the physiologically relevant salt concentrations. In addition, the effects of zinc binding on the inter-domain conformational flexibility and folding cooperativity of the NCp7 were also discussed.

Metal cofactor modulated folding and target recognition of HIV-1 NCp7.

Directory of Open Access Journals (Sweden)

Weitong Ren

Full Text Available The HIV-1 nucleocapsid 7 (NCp7 plays crucial roles in multiple stages of HIV-1 life cycle, and its biological functions rely on the binding of zinc ions. Understanding the molecular mechanism of how the zinc ions modulate the conformational dynamics and functions of the NCp7 is essential for the drug development and HIV-1 treatment. In this work, using a structure-based coarse-grained model, we studied the effects of zinc cofactors on the folding and target RNA(SL3 recognition of the NCp7 by molecular dynamics simulations. After reproducing some key properties of the zinc binding and folding of the NCp7 observed in previous experiments, our simulations revealed several interesting features in the metal ion modulated folding and target recognition. Firstly, we showed that the zinc binding makes the folding transition states of the two zinc fingers less structured, which is in line with the Hammond effect observed typically in mutation, temperature or denaturant induced perturbations to protein structure and stability. Secondly, We showed that there exists mutual interplay between the zinc ion binding and NCp7-target recognition. Binding of zinc ions enhances the affinity between the NCp7 and the target RNA, whereas the formation of the NCp7-RNA complex reshapes the intrinsic energy landscape of the NCp7 and increases the stability and zinc affinity of the two zinc fingers. Thirdly, by characterizing the effects of salt concentrations on the target RNA recognition, we showed that the NCp7 achieves optimal balance between the affinity and binding kinetics near the physiologically relevant salt concentrations. In addition, the effects of zinc binding on the inter-domain conformational flexibility and folding cooperativity of the NCp7 were also discussed.

Liquid metal embrittlement. From basic concepts to recent results related to structural materials for liquid metal spallation targets

International Nuclear Information System (INIS)

Gorse, D.; Goryachev, S.; Auger, T.

2003-01-01

At first, the basic features of LME are recalled (definition, characteristics, embrittling couples), together with classical experimental features and open questions. Then, a review of a few very recent results obtained on classical embrittling couples but using new powerful investigation techniques developed in France is proposed. Second we define LMC. The 'LME-LMC' correlation is postulated. Then we concentrate on the LME-LMC problem related to the build-up of the Liquid Metal Spallation target in the frame of the MEGAPIE project. The Russian expertise on LME is briefly mentioned. Then we present some results obtained in the frame of the Groupement de Recherche' GEDEON, focusing on steel grade T91 in contact with lead and lead-bismuth eutectic, in agreement with Russian literature. (author)

Preliminary study of mercury target structure

Energy Technology Data Exchange (ETDEWEB)

Kaminaga, Masanori; Haga, Katsuhiro; Hino, Ryutaro [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment; Kumasaka, Katsuyuki; Uchida, Shoji; Nakagawa, Toshi; Mori, Seiji; Nishikawa, Akira

1997-11-01

Development of a proton accelerator based neutron source (1.5 GeV, 5.3 mA (for neutron source 3.3 mA), thermal power 8 MW) is currently conducted by the Special Task Force for Neutron Science Initiative, JAERI. Preliminary design studies and related R and D of a solid metal target for the first stage (1.5 GeV, 1 mA) and a liquid metal target for both the first and second stages (1.5 GeV, 3.3 mA) are conducted by the Target Group to develop both solid and liquid metal target systems. A few kinds of target structures have been investigated in FY 1996 and the preliminary results for the target structures are described in this paper. Investigation results of alternative materials for the target container are also described in this paper. (author)

Scattering from extended targets in range-dependent fluctuating ocean-waveguides with clutter from theory and experiments.

Science.gov (United States)

Jagannathan, Srinivasan; Küsel, Elizabeth T; Ratilal, Purnima; Makris, Nicholas C

2012-08-01

Bistatic, long-range measurements of acoustic scattered returns from vertically extended, air-filled tubular targets were made during three distinct field experiments in fluctuating continental shelf waveguides. It is shown that Sonar Equation estimates of mean target-scattered intensity lead to large errors, differing by an order of magnitude from both the measurements and waveguide scattering theory. The use of the Ingenito scattering model is also shown to lead to significant errors in estimating mean target-scattered intensity in the field experiments because they were conducted in range-dependent ocean environments with large variations in sound speed structure over the depth of the targets, scenarios that violate basic assumptions of the Ingenito model. Green's theorem based full-field modeling that describes scattering from vertically extended tubular targets in range-dependent ocean waveguides by taking into account nonuniform sound speed structure over the target's depth extent is shown to accurately describe the statistics of the targets' scattered field in all three field experiments. Returns from the man-made targets are also shown to have a very different spectral dependence from the natural target-like clutter of the dominant fish schools observed, suggesting that judicious multi-frequency sensing may often provide a useful means of distinguishing fish from man-made targets.

Plasmons in metallic monolayer and bilayer transition metal dichalcogenides

DEFF Research Database (Denmark)

Andersen, Kirsten; Thygesen, Kristian S.

2013-01-01

We study the collective electronic excitations in metallic single-layer and bilayer transition metal dichalcogenides (TMDCs) using time dependent density functional theory in the random phase approximation. For very small momentum transfers (below q≈0.02 Å−1), the plasmon dispersion follows the √q...

Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials Using Force Field Calculations Based on Energy Decomposed Density Functional Theory

NARCIS (Netherlands)

Heinen, J.; Burtch, N.; Walton, K.; Fonseca Guerra, C.; Dubbeldam, D.

2016-01-01

For the design of adsorptive-separation units, knowledge is required of the multicomponent adsorption behavior. Ideal adsorbed solution theory (IAST) breaks down for olefin adsorption in open-metal site (OMS) materials due to non-ideal donor–acceptor interactions. Using a

Correlation between catalytic activity and bonding and coordination number of atoms and molecules on transition metal surfaces: theory and experimental evidence

International Nuclear Information System (INIS)

Falicov, L.M.; Somorjai, G.A.

1985-01-01

Correlation between catalytic activity and low-energy local electronic fluctuation in transition metals is proposed. A theory and calculations are presented which indicate that maximum electronic fluctuants take place at high-coordination metal sites. Either (i) atomically rough surfaces that expose to the reactant molecules atoms with large numbers of nonmagnetic or weakly magnetic neighbors in the first or second layer at the surface or (ii) stepped and kinked surfaces are the most active in carrying out structure-sensitive catalytic reactions. The synthesis of ammonia from N 2 and H 2 over iron and rhenium surfaces, 1 H 2 / 2 H 2 exchange over stepped platinum crystal surfaces at low pressures, and the hydrogenolysis (C - C bond breaking) of isobutane at kinked platinum crystal surfaces are presented as experimental evidence in support of the theory

Collision cross sections and equilibrium fractions of ions and atoms in metal vapor targets. Project progress report, June 1, 1979-May 31, 1980

International Nuclear Information System (INIS)

Morgan, T.J.

1980-01-01

The objective of this program is to measure atomic collision cross sections and equilibrium fractions of ions and atoms in metal vapor targets. The goal is to obtain experimental information on atomic collision processes relevant to the Magnetic Fusion Energy Program. In particular, in connection with the development of double charge exchange D - ion sources, we are measuring D - formation cross sections in alkaline-earth metal vapor targets. During the period covered in this report we have measured electron transfer cross sections for 3-40 keV D + ions and D 0 atoms in collision with calcium vapor

Density functional theory for adsorption of gas mixtures in metal-organic frameworks.

Science.gov (United States)

Liu, Yu; Liu, Honglai; Hu, Ying; Jiang, Jianwen

2010-03-04

In this work, a recently developed density functional theory in three-dimensional space was extended to the adsorption of gas mixtures. Weighted density approximations to the excess free energy with different weighting functions were adopted for both repulsive and attractive contributions. An equation of state for hard-sphere mixtures and a modified Benedict-Webb-Rubin equation for Lennard-Jones mixtures were used to estimate the excess free energy of a uniform fluid. The theory was applied to the adsorption of CO(2)/CH(4) and CO(2)/N(2) mixtures in two metal-organic frameworks: ZIF-8 and Zn(2)(BDC)(2)(ted). To validate the theoretical predictions, grand canonical Monte Carlo simulations were also conducted. The predicted adsorption and selectivity from DFT were found to agree well with the simulation results. CO(2) has stronger adsorption than CH(4) and N(2), particularly in Zn(2)(BDC)(2)(ted). The selectivity of CO(2) over CH(4) or N(2) increases with increasing pressure as attributed to the cooperative interactions of adsorbed CO(2) molecules. The composition of the gas mixture exhibits a significant effect on adsorption but not on selectivity.

Understanding human papillomavirus vaccination intentions: comparative utility of the theory of reasoned action and the theory of planned behavior in vaccine target age women and men.

Science.gov (United States)

Fisher, William A; Kohut, Taylor; Salisbury, Claire M A; Salvadori, Marina I

2013-10-01

Human papillomavirus (HPV) is an exceedingly prevalent sexually transmitted infection with serious medical, sexual, and relationship consequences. HPV vaccine protection is available but vaccine uptake is very inconsistent. This research applies two major theories of health behavior uptake, the Theory of Reasoned Action and the Theory of Planned Behavior, in an effort to understand intentions to receive HPV vaccine among vaccine target age women and men. The Theory of Reasoned Action asserts that attitudes toward HPV vaccination and perceptions of social support for HPV vaccination are the determinants of intentions to be vaccinated, whereas the Theory of Planned Behavior holds that attitudes toward vaccination, perceptions of social support for vaccination, and perceived ability to get vaccinated are the determinants of intentions to be vaccinated. Canadian university men (N=118) and women (N=146) in the HPV vaccine target age range took part in this correlational study online. Participants completed standard measures of attitudes toward HPV vaccination, perceptions of social support for vaccination, perceived ability to get vaccinated, beliefs about vaccination, and intentions to be vaccinated in the coming semester. Findings confirmed the propositions of the Theory of Reasoned Action and indicated that attitudes toward undergoing HPV vaccination and perceptions of social support for undergoing HPV vaccination contributed uniquely to the prediction of women's (R2=0.53) and men's (R2=0.44) intentions to be vaccinated in the coming semester. Clinical and public health education should focus on strengthening attitudes and perceptions of social support for HPV vaccination, and on the basic beliefs that appear to underlie attitudes and perceptions of social support for HPV vaccination, in efforts to promote HPV vaccine uptake. © 2013 International Society for Sexual Medicine.

OPEC's production under fluctuating oil prices. Further test of the target revenue theory

International Nuclear Information System (INIS)

Ramcharran, H.

2001-01-01

Oil production cutbacks in recent years by OPEC members to stabilize price and to increase revenues warrant further empirical verification of the target revenue theory (TRT). We estimate a modified version of Griffin (1985) target revenue model using data from 1973 to 2000. The sample period, unlike previous investigations, includes phases of both price increase (1970s) and price decrease (1980s-1990s), thus providing a better framework for examining production behavior. The results, like the earlier study, are not supportive of the strict version of the TRT, however, evidence (negative and significant elasticity of supply) of the partial version are substantiated. Further empirical estimates do not support the competitive pricing model, hypothesizing a positive elasticity of supply. OPEC's loss of market share and the drop in the share of oil-based energy should signal an adjustment in pricing and production strategies

Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory.

Science.gov (United States)

Zhang, Yu; Mukamel, Shaul; Khalil, Munira; Govind, Niranjan

2015-12-08

Valence-to-core (VtC) X-ray emission spectroscopy (XES) has emerged as a powerful technique for the structural characterization of complex organometallic compounds in realistic environments. Since the spectrum represents electronic transitions from the ligand molecular orbitals to the core holes of the metal centers, the approach is more chemically sensitive to the metal-ligand bonding character compared with conventional X-ray absorption techniques. In this paper we study how linear-response time-dependent density functional theory (LR-TDDFT) can be harnessed to simulate K-edge VtC X-ray emission spectra reliably. LR-TDDFT allows one to go beyond the single-particle picture that has been extensively used to simulate VtC-XES. We consider seven low- and high-spin model complexes involving chromium, manganese, and iron transition metal centers. Our results are in good agreement with experiment.

Strong-coupling theory of superconductivity

International Nuclear Information System (INIS)

Rainer, D.; Sauls, J.A.

1995-01-01

The electronic properties of correlated metals with a strong electron-phonon coupling may be understood in terms of a combination of Landau''s Fermi liquid theory and the strong-coupling theory of Migdal and Eliashberg. In these lecture notes we discuss the microscopic foundations of this phenomenological Fermi-liquid model of correlated, strong-coupling metals. We formulate the basic equations of the model, which are quasiclassical transport equations that describe both equilibrium and non-equilibrium phenomena for the normal and superconducting states of a metal. Our emphasis is on superconductors close to equilibrium, for which we derive the general linear response theory. As an application we calculate the dynamical conductivity of strong-coupling superconductors. (author)

Improved Accuracy of Density Functional Theory Calculations for CO2 Reduction and Metal-Air Batteries

DEFF Research Database (Denmark)

Christensen, Rune; Hansen, Heine Anton; Vegge, Tejs

2015-01-01

Density functional theory (DFT) calculations have greatly contributed to the atomic level understanding of electrochemical reactions. However, in some cases, the accuracy can be prohibitively low for a detailed understanding of, e.g. reaction mechanisms. Two cases are examined here, i.e. the elec......Density functional theory (DFT) calculations have greatly contributed to the atomic level understanding of electrochemical reactions. However, in some cases, the accuracy can be prohibitively low for a detailed understanding of, e.g. reaction mechanisms. Two cases are examined here, i.......47 eV and 0.17 eV using metals as reference. The presented approach for error identification is expected to be applicable to a very broad range of systems. References: [1] A. A. Peterson, F. Abild-Pedersen, F. Studt, J. Rossmeisl, and J. K. Nørskov, Energy Environ. Sci., 3,1311 (2010) [2] F. Studt, F...

Advances in metal forming expert system for metal forming

CERN Document Server

Hingole, Rahulkumar Shivajirao

2015-01-01

This comprehensive book offers a clear account of the theory and applications of advanced metal forming. It provides a detailed discussion of specific forming processes, such as deep drawing, rolling, bending extrusion and stamping. The author highlights recent developments of metal forming technologies and explains sound, new and powerful expert system techniques for solving advanced engineering problems in metal forming. In addition, the basics of expert systems, their importance and applications to metal forming processes, computer-aided analysis of metalworking processes, formability analysis, mathematical modeling and case studies of individual processes are presented.

Atomic theory of viscoelastic response and memory effects in metallic glasses

Science.gov (United States)

Cui, Bingyu; Yang, Jie; Qiao, Jichao; Jiang, Minqiang; Dai, Lanhong; Wang, Yun-Jiang; Zaccone, Alessio

2017-09-01

An atomic-scale theory of the viscoelastic response of metallic glasses is derived from first principles, using a Zwanzig-Caldeira-Leggett system-bath Hamiltonian as a starting point within the framework of nonaffine linear response to mechanical deformation. This approach provides a generalized Langevin equation (GLE) as the average equation of motion for an atom or ion in the material, from which non-Markovian nonaffine viscoelastic moduli are extracted. These can be evaluated using the vibrational density of states (DOS) as input, where the boson peak plays a prominent role in the mechanics. To compare with experimental data for binary ZrCu alloys, a numerical DOS was obtained from simulations of this system, which also take electronic degrees of freedom into account via the embedded-atom method for the interatomic potential. It is shown that the viscoelastic α -relaxation, including the α -wing asymmetry in the loss modulus, can be very well described by the theory if the memory kernel (the non-Markovian friction) in the GLE is taken to be a stretched-exponential decaying function of time. This finding directly implies strong memory effects in the atomic-scale dynamics and suggests that the α -relaxation time is related to the characteristic time scale over which atoms retain memory of their previous collision history. This memory time grows dramatically below the glass transition.

Forces in Liquid Metal Contacts

DEFF Research Database (Denmark)

Duggen, Lars; Mátéfi-Tempfli, Stefan

2014-01-01

Using rather well known theory about capillary bridges between two electrodes we calculate the tensile force that can be applied to liquid metal contacts in the micrometer regime. Assuming circular symmetry, full wetting of the electrodes, and neglecting gravity, we present a brief review of the ...... of the necessary theory and find numerically the forces to be in the 100μN range for liquid metals as mercury and liquid Gallium suspended between electrodes of 20μm radius.......Using rather well known theory about capillary bridges between two electrodes we calculate the tensile force that can be applied to liquid metal contacts in the micrometer regime. Assuming circular symmetry, full wetting of the electrodes, and neglecting gravity, we present a brief review...

Analytical models for development of high performance metal targets irradiated in IPEN-CNEN/SP Cyclone 30 and Cyclone 18 cyclotrons

International Nuclear Information System (INIS)

Oliveira, Henrique Barcellos de

2009-01-01

Analytical models were developed that describe the basic elements for metal targets irradiation in cyclotrons. Important parameters such as maximum beam current value and thermal power deposited on target were obtained and compared with practical situations. In an unprecedented way, were determined analytically the features found in intense thermal transient situations, when high protons concentrations in a small region of the beam cause intense temperature gradients in small regions of the target. Comparing with results found in the literature showed that the developed models are satisfactory, in view of all limitations of the proposed model. (author)

Microjet formation and hard x-ray production from a liquid metal target irradiated by intense femtosecond laser pulses

Energy Technology Data Exchange (ETDEWEB)

Lar' kin, A., E-mail: alexeylarkin@yandex.ru; Uryupina, D.; Ivanov, K.; Savel' ev, A., E-mail: abst@physics.msu.ru [International Laser Center and Faculty of Physics, Lomonosov Moscow State University, Moscow 119991 (Russian Federation); Bonnet, T.; Gobet, F.; Hannachi, F.; Tarisien, M.; Versteegen, M. [Centre d' Études Nucléaires de Bordeaux-Gradignan, University of Bordeaux-CNRS-IN2P3, 33170 Gradignan (France); Spohr, K. [School of Engineering, University of the West of Scotland, Paisley, Scotland PA1 2BE (United Kingdom); Breil, J.; Chimier, B.; Dorchies, F.; Fourment, C.; Leguay, P.-M.; Tikhonchuk, V. T. [Centre Lasers Intenses et Applications, University of Bordeaux-CNRS-CEA, Talence 33405 (France)

2014-09-15

By using a liquid metal as a target one may significantly enhance the yield of hard x-rays with a sequence of two intense femtosecond laser pulses. The influence of the time delay between the two pulses is studied experimentally and interpreted with numerical simulations. It was suggested that the first arbitrary weak pulse produces microjets from the target surface, while the second intense pulse provides an efficient electron heating and acceleration along the jet surface. These energetic electrons are the source of x-ray emission while striking the target surface. The microjet formation is explained based on the results given by both optical diagnostics and hydrodynamic modeling by a collision of shocks originated from two distinct zones of laser energy deposition.

Microjet formation and hard x-ray production from a liquid metal target irradiated by intense femtosecond laser pulses

International Nuclear Information System (INIS)

Lar'kin, A.; Uryupina, D.; Ivanov, K.; Savel'ev, A.; Bonnet, T.; Gobet, F.; Hannachi, F.; Tarisien, M.; Versteegen, M.; Spohr, K.; Breil, J.; Chimier, B.; Dorchies, F.; Fourment, C.; Leguay, P.-M.; Tikhonchuk, V. T.

2014-01-01

By using a liquid metal as a target one may significantly enhance the yield of hard x-rays with a sequence of two intense femtosecond laser pulses. The influence of the time delay between the two pulses is studied experimentally and interpreted with numerical simulations. It was suggested that the first arbitrary weak pulse produces microjets from the target surface, while the second intense pulse provides an efficient electron heating and acceleration along the jet surface. These energetic electrons are the source of x-ray emission while striking the target surface. The microjet formation is explained based on the results given by both optical diagnostics and hydrodynamic modeling by a collision of shocks originated from two distinct zones of laser energy deposition

Microjet formation and hard x-ray production from a liquid metal target irradiated by intense femtosecond laser pulses

Science.gov (United States)

Lar'kin, A.; Uryupina, D.; Ivanov, K.; Savel'ev, A.; Bonnet, T.; Gobet, F.; Hannachi, F.; Tarisien, M.; Versteegen, M.; Spohr, K.; Breil, J.; Chimier, B.; Dorchies, F.; Fourment, C.; Leguay, P.-M.; Tikhonchuk, V. T.

2014-09-01

By using a liquid metal as a target one may significantly enhance the yield of hard x-rays with a sequence of two intense femtosecond laser pulses. The influence of the time delay between the two pulses is studied experimentally and interpreted with numerical simulations. It was suggested that the first arbitrary weak pulse produces microjets from the target surface, while the second intense pulse provides an efficient electron heating and acceleration along the jet surface. These energetic electrons are the source of x-ray emission while striking the target surface. The microjet formation is explained based on the results given by both optical diagnostics and hydrodynamic modeling by a collision of shocks originated from two distinct zones of laser energy deposition.

Theory of Quantum Transport in Metallic and Hybrid Nanostructures

CERN Document Server

Glatz, Andreas; Vinokur, Valerii M

2006-01-01

There is a major development emerging at the intersection of modern physics, computer science, and materials science, which struggles to squeeze more devices into a restricted volume and constitutes a central focus of modern nanotechnology. Utilizing the metal-based hybrid nanostructures may offer significant advantages over those exploiting purely semiconductor materials. First, the chemistry of metals is typically simpler than that of semiconductors. Second, the electric properties of metals are much less sensitive to the structural defects and impurities than those of semiconductors. Next, metallic devices allow better electric and thermal contacts. And, last but by no means least, the high electron velocity in metals promises to accelerate enormously operation rates with respect to those in semiconductor-based devices. The book reflects scientific developments in the physics of metallic compounds based nanodevices presented at the NATO-sponsored Workshop on nanophysics held in St. Petersburg, Russia in th...

Ultrastructural observations of target-organs of the crayfish Orconectes limosus exposed to metallic pollutants: application to uranium

International Nuclear Information System (INIS)

Grasset, G.; Simon, O.; Floriani, M.

2004-01-01

Using electron microscopy associated with energy dispersive X-ray microanalysis (EDAXTEM), ultrastructure and elemental analysis in subcellular micro-localization can bring understanding to both metabolic cycle of a metallic pollutant and its potential effects at the subcellular scale. The approach consists in comparing both structures and micro-localization in various tissues/organs ultrathin sections (70-140 nm thickness) obtained from control organisms (i.e. not exposed to a given metal) and exposed organisms. However, the observations of ultrastructural effects of metal exposure involved robust comparison to reference subcellular and cellular organization. Consequently, preliminary developments presented in this poster have been performed from the non-contaminated freshwater crayfish Orconectes limosus (adult at inter-moult state). Studies of ultrastructural images and elemental composition of subcellular mineral deposits were carried out on target organs of uranium accumulation such as the digestive gland, the gills, the intestine and the antennal gland, organs participating in the detoxification, primary accumulation and depuration mechanisms. Observations indicated cell-specific architecture (identification of main organelles, frequency, length of cells), the range of natural variation of the cell organisation between individuals and identification of cellular types. Information will allow then to focus on these identified specific organization after metallic exposure. These ultrastructural observations performed on reference organisms constitute necessarily a first set of data for the cellular metallic effects analysis. (author)

Measurement of free-surface of liquid metal lithium jet for IFMIF target

International Nuclear Information System (INIS)

Hiroo Kondo; Nobuo Yamaoka; Takuji Kanemura; Seiji Miyamoto; Hiroshi Horiike; Mizuho Ida; Hiroo Nakamura; Izuru Matsushita; Takeo Muroga

2006-01-01

This reports an experimental study on flow characteristics of a lithium target flow of International Fusion Materials Irradiation Facility (IFMIF). Surface shapes of the target were tried to measure by pattern projection method that is a three dimensional image measurement method. Irregularity of the surface shape caused by surface wakes was successfully measured by the method. IFMIF liquid lithium target is formed a flat plane jet of 25 mm in depth and 260 mm in width, and flows in a flow velocity range of 10 to 20 m/s. Aim of this study is to develop measurement techniques for monitoring of the target when IFMIF is in operation. The lithium target flow is high speed jet and the temperature high is more than 500 K. Also, light is not transmitted into liquid metal lithium. Therefore, almost of all flow measurement techniques developed for water are not used for lithium flow. In this study, pattern projection method was employed to measure the surface irregularity of the target. In the method, stripe patterns are projected onto the flow surface. The projected patterns are deformed according the surface shape. Three-dimensional surface shape is measured by analyzing the deformed patterns recorded using a CCD camera. The method uses the property that lithium dose not transmit visible lights. The experiments were carried out using a lithium loop at Osaka University. In this facility, lithium plane jet of 10 mm in depth and 70 mm width is obtained in the velocity range of less than 15 m/s using a two contractions nozzle. The pattern projection method was used to measure the amplitude of surface irregularity caused by surface wakes. The surface wakes were generated from small damaged at the nozzle edge caused by erosion, and those were successfully measured by the method. The measurement results showed the amplitude of the surface wakes were approximately equal to a size of damage of a nozzle. The amplitude was decreasing with distance to down stream and with decreasing

Designing mixed metal halide ammines for ammonia storage using density functional theory and genetic algorithms.

Science.gov (United States)

Jensen, Peter Bjerre; Lysgaard, Steen; Quaade, Ulrich J; Vegge, Tejs

2014-09-28

Metal halide ammines have great potential as a future, high-density energy carrier in vehicles. So far known materials, e.g. Mg(NH3)6Cl2 and Sr(NH3)8Cl2, are not suitable for automotive, fuel cell applications, because the release of ammonia is a multi-step reaction, requiring too much heat to be supplied, making the total efficiency lower. Here, we apply density functional theory (DFT) calculations to predict new mixed metal halide ammines with improved storage capacities and the ability to release the stored ammonia in one step, at temperatures suitable for system integration with polymer electrolyte membrane fuel cells (PEMFC). We use genetic algorithms (GAs) to search for materials containing up to three different metals (alkaline-earth, 3d and 4d) and two different halides (Cl, Br and I) - almost 27,000 combinations, and have identified novel mixtures, with significantly improved storage capacities. The size of the search space and the chosen fitness function make it possible to verify that the found candidates are the best possible candidates in the search space, proving that the GA implementation is ideal for this kind of computational materials design, requiring calculations on less than two percent of the candidates to identify the global optimum.

Targeting high value metals in lithium-ion battery recycling via shredding and size-based separation.

Science.gov (United States)

Wang, Xue; Gaustad, Gabrielle; Babbitt, Callie W

2016-05-01

Development of lithium-ion battery recycling systems is a current focus of much research; however, significant research remains to optimize the process. One key area not studied is the utilization of mechanical pre-recycling steps to improve overall yield. This work proposes a pre-recycling process, including mechanical shredding and size-based sorting steps, with the goal of potential future scale-up to the industrial level. This pre-recycling process aims to achieve material segregation with a focus on the metallic portion and provide clear targets for subsequent recycling processes. The results show that contained metallic materials can be segregated into different size fractions at different levels. For example, for lithium cobalt oxide batteries, cobalt content has been improved from 35% by weight in the metallic portion before this pre-recycling process to 82% in the ultrafine (6mm). However, size fractions across multiple battery chemistries showed significant variability in material concentration. This finding indicates that sorting by cathode before pre-treatment could reduce the uncertainty of input materials and therefore improve the purity of output streams. Thus, battery labeling systems may be an important step towards implementation of any pre-recycling process. Copyright © 2015 Elsevier Ltd. All rights reserved.

Convection in molten pool created by a concentrated energy flux on a solid metal target

International Nuclear Information System (INIS)

Dikshit, B.; Zende, G. R.; Bhatia, M. S.; Suri, B. M.

2009-01-01

During surface evaporation of metals by use of a concentrated energy flux such as electron beam or lasers, a liquid metal pool having a very high temperature gradient is formed around the hot zone created by the beam. Due to temperature dependence of surface tension, density, and depression of the evaporating surface caused by back pressure of the emitted vapor in this molten pool, a strong convective current sets in the molten pool. A proposition is made that this convection may pass through three different stages during increase in the electron beam power depending upon dominance of the various driving forces. To confirm this, convective heat transfer is quantified in terms of dimensionless Nusselt number and its evolution with power is studied in an experiment using aluminum, copper, and zirconium as targets. These experimentally determined values are also compared to the theoretical values predicted by earlier researchers to test the validity of their assumptions and to know about the type of flow in the melt pool. Thus, conclusion about the physical characteristics of flow in the molten pool of metals could be drawn by considering the roles of surface tension and curvature of the evaporating surface on the evolution of convective heat transfer.

Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations.

Science.gov (United States)

Luo, Sijie; Averkiev, Boris; Yang, Ke R; Xu, Xuefei; Truhlar, Donald G

2014-01-14

The 3d-series transition metals (also called the fourth-period transition metals), Sc to Zn, are very important in industry and biology, but they provide unique challenges to computing the electronic structure of their compounds. In order to successfully describe the compounds by theory, one must be able to describe their components, in particular the constituent atoms and cations. In order to understand the ingredients required for successful computations with density functional theory, it is useful to examine the performance of various exchange-correlation functionals; we do this here for 4s(N)3d(N') transition-metal atoms and their cations. We analyze the results using three ways to compute the energy of the open-shell states: the direct variational method, the weighted-averaged broken symmetry (WABS) method, and a new broken-symmetry method called the reinterpreted broken symmetry (RBS) method. We find the RBS method to be comparable in accuracy with the WABS method. By examining the overall accuracy in treating 18 multiplicity-changing excitations and 10 ionization potentials with the RBS method, 10 functionals are found to have a mean-unsigned error of systems, the M06-L functional is the most accurate. And by combining the results with our previous studies of p-block and 4d-series elements as well as databases for alkyl bond dissociation, main-group atomization energies, and π-π noncovalent interactions, we find five functionals, namely, PW6B95, MPW1B95, M08-SO, SOGGA11-X, and MPWB1K, to be highly recommended. We also studied the performance of PW86 and C09 exchange functionals, which have drawn wide interest in recent studies due to their claimed ability to reproduce Hartree-Fock exchange at long distance. By combining them with four correlation functionals, we find the performance of the resulting functionals disappointing both for 3d transition-metal chemistry and in broader tests, and thus we do not recommend PW86 and C09 as components of generalized

CO2 laser pulse shortening by laser ablation of a metal target

International Nuclear Information System (INIS)

Donnelly, T.; Mazoyer, M.; Lynch, A.; O'Sullivan, G.; O'Reilly, F.; Dunne, P.; Cummins, T.

2012-01-01

A repeatable and flexible technique for pulse shortening of laser pulses has been applied to transversely excited atmospheric (TEA) CO 2 laser pulses. The technique involves focusing the laser output onto a highly reflective metal target so that plasma is formed, which then operates as a shutter due to strong laser absorption and scattering. Precise control of the focused laser intensity allows for timing of the shutter so that different temporal portions of the pulse can be reflected from the target surface before plasma formation occurs. This type of shutter enables one to reduce the pulse duration down to ∼2 ns and to remove the low power, long duration tails that are present in TEA CO 2 pulses. The transmitted energy is reduced as the pulse duration is decreased but the reflected power is ∼10 MW for all pulse durations. A simple laser heating model verifies that the pulse shortening depends directly on the plasma formation time, which in turn is dependent on the applied laser intensity. It is envisaged that this plasma shutter will be used as a tool for pulse shaping in the search for laser pulse conditions to optimize conversion efficiency from laser energy to useable extreme ultraviolet (EUV) radiation for EUV source development.

Crystal structure of actinide metals at high compression

International Nuclear Information System (INIS)

Fast, L.; Soederlind, P.

1995-08-01

The crystal structures of some light actinide metals are studied theoretically as a function of applied pressure. The first principles electronic structure theory is formulated in the framework of density functional theory, with the gradient corrected local density approximation of the exchange-correlation functional. The light actinide metals are shown to be well described as itinerant (metallic) f-electron metals and generally, they display a crystal structure which have, in agreement with previous theoretical suggestions, increasing degree of symmetry and closed-packing upon compression. The theoretical calculations agree well with available experimental data. At very high compression, the theory predicts closed-packed structures such as the fcc or the hcp structures or the nearly closed-packed bcc structure for the light actinide metals. A simple canonical band picture is presented to explain in which particular closed-packed form these metals will crystallize at ultra-high pressure

Confidence from uncertainty - A multi-target drug screening method from robust control theory

Directory of Open Access Journals (Sweden)

Petzold Linda R

2010-11-01

Full Text Available Abstract Background Robustness is a recognized feature of biological systems that evolved as a defence to environmental variability. Complex diseases such as diabetes, cancer, bacterial and viral infections, exploit the same mechanisms that allow for robust behaviour in healthy conditions to ensure their own continuance. Single drug therapies, while generally potent regulators of their specific protein/gene targets, often fail to counter the robustness of the disease in question. Multi-drug therapies offer a powerful means to restore disrupted biological networks, by targeting the subsystem of interest while preventing the diseased network from reconciling through available, redundant mechanisms. Modelling techniques are needed to manage the high number of combinatorial possibilities arising in multi-drug therapeutic design, and identify synergistic targets that are robust to system uncertainty. Results We present the application of a method from robust control theory, Structured Singular Value or μ- analysis, to identify highly effective multi-drug therapies by using robustness in the face of uncertainty as a new means of target discrimination. We illustrate the method by means of a case study of a negative feedback network motif subject to parametric uncertainty. Conclusions The paper contributes to the development of effective methods for drug screening in the context of network modelling affected by parametric uncertainty. The results have wide applicability for the analysis of different sources of uncertainty like noise experienced in the data, neglected dynamics, or intrinsic biological variability.

Metal-insulator transitions

Science.gov (United States)

Imada, Masatoshi; Fujimori, Atsushi; Tokura, Yoshinori

1998-10-01

Metal-insulator transitions are accompanied by huge resistivity changes, even over tens of orders of magnitude, and are widely observed in condensed-matter systems. This article presents the observations and current understanding of the metal-insulator transition with a pedagogical introduction to the subject. Especially important are the transitions driven by correlation effects associated with the electron-electron interaction. The insulating phase caused by the correlation effects is categorized as the Mott Insulator. Near the transition point the metallic state shows fluctuations and orderings in the spin, charge, and orbital degrees of freedom. The properties of these metals are frequently quite different from those of ordinary metals, as measured by transport, optical, and magnetic probes. The review first describes theoretical approaches to the unusual metallic states and to the metal-insulator transition. The Fermi-liquid theory treats the correlations that can be adiabatically connected with the noninteracting picture. Strong-coupling models that do not require Fermi-liquid behavior have also been developed. Much work has also been done on the scaling theory of the transition. A central issue for this review is the evaluation of these approaches in simple theoretical systems such as the Hubbard model and t-J models. Another key issue is strong competition among various orderings as in the interplay of spin and orbital fluctuations. Experimentally, the unusual properties of the metallic state near the insulating transition have been most extensively studied in d-electron systems. In particular, there is revived interest in transition-metal oxides, motivated by the epoch-making findings of high-temperature superconductivity in cuprates and colossal magnetoresistance in manganites. The article reviews the rich phenomena of anomalous metallicity, taking as examples Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Ru compounds. The diverse phenomena include strong spin and

Feature extraction algorithm for space targets based on fractal theory

Science.gov (United States)

Tian, Balin; Yuan, Jianping; Yue, Xiaokui; Ning, Xin

2007-11-01

In order to offer a potential for extending the life of satellites and reducing the launch and operating costs, satellite servicing including conducting repairs, upgrading and refueling spacecraft on-orbit become much more frequently. Future space operations can be more economically and reliably executed using machine vision systems, which can meet real time and tracking reliability requirements for image tracking of space surveillance system. Machine vision was applied to the research of relative pose for spacecrafts, the feature extraction algorithm was the basis of relative pose. In this paper fractal geometry based edge extraction algorithm which can be used in determining and tracking the relative pose of an observed satellite during proximity operations in machine vision system was presented. The method gets the gray-level image distributed by fractal dimension used the Differential Box-Counting (DBC) approach of the fractal theory to restrain the noise. After this, we detect the consecutive edge using Mathematical Morphology. The validity of the proposed method is examined by processing and analyzing images of space targets. The edge extraction method not only extracts the outline of the target, but also keeps the inner details. Meanwhile, edge extraction is only processed in moving area to reduce computation greatly. Simulation results compared edge detection using the method which presented by us with other detection methods. The results indicate that the presented algorithm is a valid method to solve the problems of relative pose for spacecrafts.

When the Cop Is the Victim: A Test of Target Congruence Theory on Intimate Partner Violence Victimization Experienced by Police Officers.

Science.gov (United States)

Zavala, Egbert

2017-05-01

This study analyzed data from the Police Stress and Domestic Violence in Police Families in Baltimore, Maryland, 1997-1999 ( N = 753) to examine propositions derived from target congruence theory in the context of intimate partner violence (IPV) victimization experienced by police officers. Specifically, this study tested the influence of target vulnerability, target gratifiability, and target antagonism on IPV victimization. Results from logistic regression models showed that all three theoretical constructs positively and significantly predicted IPV victimization. Results, as well as the study's limitations and directions for future research, are discussed.

Sinter-Resistant Platinum Catalyst Supported by Metal-Organic Framework

Energy Technology Data Exchange (ETDEWEB)

Kim, In Soo [Materials Science Division, Argonne National Lab, 9700 S Cass Ave. Argonne IL 60439 USA; Nanophotonics Center, Korea Institute of Science and Technology, Seoul 02792 South Korea; Li, Zhanyong [Department of Chemistry, Northwestern University, 2145 Sheridan Rd. Evanston IL 60208 USA; Zheng, Jian [Institute for Integrated Catalysis, Pacific Northwest National Lab, P.O. Box 999 Richland WA 99352 USA; Platero-Prats, Ana E. [X-ray Science Division, Argonne National Lab, 9700 S Cass Ave. Argonne IL 60439 USA; Mavrandonakis, Andreas [Department of Chemistry, University of Minnesota, 207 Pleasant St. SE Minneapolis MN 55455 USA; Pellizzeri, Steven [Chemical and Biomolecular Engineering, Clemson University, 205 Earle Hall Clemson SC 29634 USA; Ferrandon, Magali [Chemical Sciences and Engineering Division, Argonne National Lab, 9700 S. Cass Ave. Argonne IL 60439 USA; Vjunov, Aleksei [Institute for Integrated Catalysis, Pacific Northwest National Lab, P.O. Box 999 Richland WA 99352 USA; Gallington, Leighanne C. [X-ray Science Division, Argonne National Lab, 9700 S Cass Ave. Argonne IL 60439 USA; Webber, Thomas E. [Department of Chemistry, University of Minnesota, 207 Pleasant St. SE Minneapolis MN 55455 USA; Vermeulen, Nicolaas A. [Department of Chemistry, Northwestern University, 2145 Sheridan Rd. Evanston IL 60208 USA; Penn, R. Lee [Department of Chemistry, University of Minnesota, 207 Pleasant St. SE Minneapolis MN 55455 USA; Getman, Rachel B. [Chemical and Biomolecular Engineering, Clemson University, 205 Earle Hall Clemson SC 29634 USA; Cramer, Christopher J. [Department of Chemistry, University of Minnesota, 207 Pleasant St. SE Minneapolis MN 55455 USA; Chapman, Karena W. [X-ray Science Division, Argonne National Lab, 9700 S Cass Ave. Argonne IL 60439 USA; Camaioni, Donald M. [Institute for Integrated Catalysis, Pacific Northwest National Lab, P.O. Box 999 Richland WA 99352 USA; Fulton, John L. [Institute for Integrated Catalysis, Pacific Northwest National Lab, P.O. Box 999 Richland WA 99352 USA; Lercher, Johannes A. [Institute for Integrated Catalysis, Pacific Northwest National Lab, P.O. Box 999 Richland WA 99352 USA; Department of Chemistry and Catalysis Research Institute, Technische Universität München, Lichtenbergstrasse 4 85748 Garching Germany; Farha, Omar K. [Department of Chemistry, Northwestern University, 2145 Sheridan Rd. Evanston IL 60208 USA; Hupp, Joseph T. [Materials Science Division, Argonne National Lab, 9700 S Cass Ave. Argonne IL 60439 USA; Department of Chemistry, Northwestern University, 2145 Sheridan Rd. Evanston IL 60208 USA; Martinson, Alex B. F. [Materials Science Division, Argonne National Lab, 9700 S Cass Ave. Argonne IL 60439 USA

2018-01-02

Installed on the zirconia nodes of a metal-organic framework (MOF) NU-1000 via targeted vapor-phase synthesis. The catalytic Pt clusters, site-isolated by organic linkers, are shown to exhibit high catalytic activity for ethylene hydrogenation while exhibiting resistance to sintering up to 200 degrees C. In situ IR spectroscopy reveals the presence of both single atoms and few-atom clusters that depend upon synthesis conditions. Operando X-ray absorption spectroscopy and Xray pair distribution analyses reveal unique changes in chemical bonding environment and cluster size stability while on stream. Density functional theory calculations elucidate a favorable reaction pathway for ethylene hydrogenation with the novel catalyst. These results provide evidence that atomic layer deposition (ALD) in MOFs is a versatile approach to the rational synthesis of size-selected clusters, including noble metals, on a high surface area support.

Impact fragmentation of a brittle metal compact

Science.gov (United States)

Tang, Megan; Hooper, Joseph P.

2018-05-01

The fragmentation behavior of a metal powder compact which is ductile in compression but brittle in tension is studied via impact experiments and analytical models. Consolidated metal compacts were prepared via cold-isostatic pressing of powder at 380 MPa followed by moderate annealing at 365 °C. The resulting zinc material is ductile and strain-hardening in high-rate uniaxial compression like a traditional metal, but is elastic-brittle in tension with a fracture toughness comparable to a ceramic. Cylindrical samples were launched up to 800 m/s in a gas gun into thin aluminum perforation targets, subjecting the projectile to a complex multiaxial and time-dependent stress state that leads to catastrophic fracture. A soft-catch mechanism using low-density artificial snow was developed to recover the impact debris, and collected fragments were analyzed to determine their size distribution down to 30 μm. Though brittle fracture occurs along original particle boundaries, no power-law fragmentation behavior was observed as is seen in other low-toughness materials. An analytical theory is developed to predict the characteristic fragment size accounting for both the sharp onset of fragmentation and the effect of increasing impact velocity.

A novel reformulation of the Theory of Critical Distances to design notched metals against dynamic loading

International Nuclear Information System (INIS)

Yin, T.; Tyas, A.; Plekhov, O.; Terekhina, A.; Susmel, L.

2015-01-01

Highlights: • The proposed method is successful in estimating dynamic strength of metals. • The critical distance varies as the loading/strain/displacement rate increases. • The reference strength varies as the loading/strain/displacement rate increases. • This method is recommended to be used with safety factors larger than 1.25. - Abstract: In the present study the linear-elastic Theory of Critical Distances (TCD) is reformulated to make it suitable for predicting the strength of notched metallic materials subjected to dynamic loading. The accuracy and reliability of the proposed reformulation of the TCD was checked against a number of experimental results generated by testing, under different loading/strain rates, notched cylindrical samples of aluminium alloy 6063-T5, titanium alloy Ti–6Al–4V, aluminium alloy AlMg6, and an AlMn alloy. To further validate the proposed design method also different data sets taken from the literature were considered. Such an extensive validation exercise allowed us to prove that the proposed reformulation of the TCD is successful in predicting the dynamic strength of notched metallic materials, this approach proving to be capable of estimates falling within an error interval of ±20%. Such a high level of accuracy is certainly remarkable, especially in light of the fact that it was reached without the need for explicitly modelling the stress vs. strain dynamic behaviour of the investigated ductile metals

Efficacy of surface error corrections to density functional theory calculations of vacancy formation energy in transition metals.

Science.gov (United States)

Nandi, Prithwish Kumar; Valsakumar, M C; Chandra, Sharat; Sahu, H K; Sundar, C S

2010-09-01

We calculate properties like equilibrium lattice parameter, bulk modulus and monovacancy formation energy for nickel (Ni), iron (Fe) and chromium (Cr) using Kohn-Sham density functional theory (DFT). We compare the relative performance of local density approximation (LDA) and generalized gradient approximation (GGA) for predicting such physical properties for these metals. We also make a relative study between two different flavors of GGA exchange correlation functional, namely PW91 and PBE. These calculations show that there is a discrepancy between DFT calculations and experimental data. In order to understand this discrepancy in the calculation of vacancy formation energy, we introduce a correction for the surface intrinsic error corresponding to an exchange correlation functional using the scheme implemented by Mattsson et al (2006 Phys. Rev. B 73 195123) and compare the effectiveness of the correction scheme for Al and the 3d transition metals.

Set Theory Correlation Free Algorithm for HRRR Target Tracking

National Research Council Canada - National Science Library

Blasch, Erik

1999-01-01

.... Recently a few fusionists including Mahler 1 and Mori 2 are using a set theory approach for a unified data fusion theory which is a correlation free paradigm 3 This paper uses the set theory approach...

Metal detector technology data base

Energy Technology Data Exchange (ETDEWEB)

Porter, L.K.; Gallo, L.R.; Murray, D.W.

1990-08-01

The tests described in this report were conducted to obtain information on the effects target characteristics have on portal type metal detector response. A second purpose of the tests was to determine the effect of detector type and settings on the detection of the targets. Although in some cases comparison performance of different types and makes of metal detectors is found herein, that is not the primary purpose of the report. Further, because of the many variables that affect metal detector performance, the information presented can be used only in a general way. The results of these tests can show general trends in metal detection, but do little for making accurate predictions as to metal detector response to a target with a complex shape such as a handgun. The shape of an object and its specific metal content (both type and treatment) can have a significant influence on detection. Thus it should not be surprising that levels of detection for a small 100g stainless steel handgun are considerably different than for detection of the 100g stainless steel right circular cylinder that was used in these tests. 7 figs., 1 tab.

Structural integrity of heavy liquid-metal target installed in spallation neutron facility. Part 4: Consideration by fracture mechanics of target container window

International Nuclear Information System (INIS)

Ishikura, Syuichi; Kogawa, Hiroyuki; Futakawa, Masatoshi; Kikuchi, Kenji; Haga, Katsuhiro; Kaminaga, Masanori; Hino, Ryutaro

2004-01-01

Developments of the neutron scattering facility is carried out under the high-intensity proton accelerator project promoted by JAERI and KEK. To estimate the structural integrity of the heavy liquid-metal (mercury) target used as a spallation neutron source in a MW-class neutron scattering facility, static and dynamic stress (including pressure wave in mercury) behaviors due to the incident of 1MW-pulsed proton beam (Maximum heat density is 461W/cc) were analyzed. In the analyses, two type target containers with semi-cylindrical type and flat-type beam windows were used as analytical models. As a result, it is confirmed that the stress generated by the pressure wave becomes the largest at the center of the beam window, and the flat-type beam window is more advantageous from the structural viewpoint than the semi-cylindrical type beam window. It has been understood that the stress generated in the beam window by the pressure wave can be treated as the secondary stress. Then, it has been understood that the stress and the stress range generated in the target window were bellow the allowable stress level defined by the standard of JIS on the maximum stress and fatigue strength. It has been experimentally confirmed that a cavitation was generated by generating the negative pressure in mercury near the target beam window and a collapse of cavitation damaged to the target container material, as pits. Then, the fracture mechanical analyses were carried out on the pit and a crack on pit tip. Consequently, it was clarified that the crack would not propagate because the inner surface of the beam window was become the compressive stress field due to the steady state thermal stress. Moreover, the evaluation technique of the cavitation which would be needed in the future was summarized. (author)

Versatile Surface Functionalization of Metal-Organic Frameworks through Direct Metal Coordination with a Phenolic Lipid Enables Diverse Applications

Energy Technology Data Exchange (ETDEWEB)

Zhu, Wei [Univ. of New Mexico, Albuquerque, NM (United States); Xiang, Guolei [Univ. of Cambridge (United Kingdom); Shang, Jin [Univ. of Hong Kong (China); Guo, Jimin [Univ. of New Mexico, Albuquerque, NM (United States); Motevalli, Benyamin [Monash Univ., Clayton, VIC (Australia); Durfee, Paul [Univ. of New Mexico, Albuquerque, NM (United States); Agola, Jacob Ongudi [Univ. of New Mexico, Albuquerque, NM (United States); Coker, Eric N. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Brinker, C. Jeffrey [Univ. of New Mexico, Albuquerque, NM (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

2018-02-22

Here, a novel strategy for the versatile functionalization of the external surface of metal-organic frameworks (MOFs) has been developed based on the direct coordination of a phenolic-inspired lipid molecule DPGG (1,2-dipalmitoyl-sn-glycero-3-galloyl) with metal nodes/sites surrounding MOF surface. X-ray diffraction and Argon sorption analysis prove that the modified MOF particles retain their structural integrity and porosity after surface modification. Density functional theory calculations reveal that strong chelation strength between the metal sites and the galloyl head group of DPGG is the basic prerequisite for successful coating. Due to the pH-responsive nature of metal-phenol complexation, the modification process is reversible by simple washing in weak acidic water, showing an excellent regeneration ability for water-stable MOFs. Moreover, the colloidal stability of the modified MOFs in the nonpolar solvent allows them to be further organized into 2 dimensional MOF or MOF/polymer monolayers by evaporation-induced interfacial assembly conducted on an air/water interface. Lastly, the easy fusion of a second functional layer onto DPGG-modified MOF cores, enabled a series of MOF-based functional nanoarchitectures, such as MOFs encapsulated within hybrid supported lipid bilayers (so-called protocells), polyhedral core-shell structures, hybrid lipid-modified-plasmonic vesicles and multicomponent supraparticles with target functionalities, to be generated. for a wide range of applications.

Targets and processes for fabricating same

Science.gov (United States)

Adams, Jesse D; Malekos, Steven; Le Galloudec, Nathalie; Korgan, Grant; Cowan, Thomas; Sentoku, Yasuhiko

2016-05-17

In particular embodiments, the present disclosure provides targets including a metal layer and defining a hollow inner surface. The hollow inner surface has an internal apex. The distance between at least two opposing points of the internal apex is less than about 15 .mu.m. In particular examples, the distance is less than about 1 .mu.m. Particular implementations of the targets are free standing. The targets have a number of disclosed shaped, including cones, pyramids, hemispheres, and capped structures. The present disclosure also provides arrays of such targets. Also provided are methods of forming targets, such as the disclosed targets, using lithographic techniques, such as photolithographic techniques. In particular examples, a target mold is formed from a silicon wafer and then one or more sides of the mold are coated with a target material, such as one or more metals.

Targets and processes for fabricating same

Science.gov (United States)

Cowan, Thomas [Dresden, DE; Malekos, Steven [Reno, NV; Korgan, Grant [Reno, NV; Adams, Jesse [Reno, NV; Sentoku, Yasuhiko [Reno, NV; Le Galloudec, Nathalie [Reno, NV; Fuchs, Julien [Paris, FR

2012-07-24

In particular embodiments, the present disclosure provides targets including a metal layer and defining a hollow inner surface. The hollow inner surface has an internal apex. The distance between at least two opposing points of the internal apex is less than about 15 .mu.m. In particular examples, the distance is less than about 1 .mu.m. Particular implementations of the targets are free standing. The targets have a number of disclosed shaped, including cones, pyramids, hemispheres, and capped structures. The present disclosure also provides arrays of such targets. Also provided are methods of forming targets, such as the disclosed targets, using lithographic techniques, such as photolithographic techniques. In particular examples, a target mold is formed from a silicon wafer and then one or more sides of the mold are coated with a target material, such as one or more metals.

Perturbation theory for plasmonic modulation and sensing

KAUST Repository

Raman, Aaswath

2011-05-25

We develop a general perturbation theory to treat small parameter changes in dispersive plasmonic nanostructures and metamaterials. We specifically apply it to dielectric refractive index and metallic plasma frequency modulation in metal-dielectric nanostructures. As a numerical demonstration, we verify the theory\\'s accuracy against direct calculations for a system of plasmonic rods in air where the metal is defined by a three-pole fit of silver\\'s dielectric function. We also discuss new optical behavior related to plasma frequency modulation in such systems. Our approach provides new physical insight for the design of plasmonic devices for biochemical sensing and optical modulation and future active metamaterial applications. © 2011 American Physical Society.

Energy loss of MeV protons specularly reflected from metal surfaces

International Nuclear Information System (INIS)

Juaristi, J.I.; Garcia de Abajo, F.J.; Echenique, P.M.

1996-01-01

A parameter-free model is presented to study the energy loss of fast protons specularly reflected from metal surfaces. The contributions to the energy loss from excitation of valence-band electrons and ionization of localized target-atom electronic states are calculated separately. The former is calculated from the induced surface wake potential using linear response theory and the specular-reflection model, while the latter is calculated in the first Born approximation. The results obtained are in good agreement with available experimental data. However, the experimental qualitative trend of the energy loss as a function of the angle of incidence is obtained when the valence-band electron model is replaced by localized target atom electron states, though with a worse quantitative agreement. copyright 1996 The American Physical Society

Nuclear Reactions in Micro/Nano-Scale Metal Particles

International Nuclear Information System (INIS)

Kim, Y. E.

2013-01-01

Low-energy nuclear reactions in micro/nano-scale metal particles are described based on the theory of Bose-Einstein condensation nuclear fusion (BECNF). The BECNF theory is based on a single basic assumption capable of explaining the observed LENR phenomena; deuterons in metals undergo Bose-Einstein condensation. The BECNF theory is also a quantitative predictive physical theory. Experimental tests of the basic assumption and theoretical predictions are proposed. Potential application to energy generation by ignition at low temperatures is described. Generalized theory of BECNF is used to carry out theoretical analyses of recently reported experimental results for hydrogen-nickel system. (author)

Nuclear Reactions in Micro/Nano-Scale Metal Particles

Science.gov (United States)

Kim, Y. E.

2013-03-01

Low-energy nuclear reactions in micro/nano-scale metal particles are described based on the theory of Bose-Einstein condensation nuclear fusion (BECNF). The BECNF theory is based on a single basic assumption capable of explaining the observed LENR phenomena; deuterons in metals undergo Bose-Einstein condensation. The BECNF theory is also a quantitative predictive physical theory. Experimental tests of the basic assumption and theoretical predictions are proposed. Potential application to energy generation by ignition at low temperatures is described. Generalized theory of BECNF is used to carry out theoretical analyses of recently reported experimental results for hydrogen-nickel system.

Adsorption and migration of single metal atoms on the calcite (10.4) surface

International Nuclear Information System (INIS)

Pinto, H; Haapasilta, V; Lokhandwala, M; Foster, Adam S; Öberg, S

2017-01-01

Transition metal atoms are one of the key ingredients in the formation of functional 2D metal organic coordination networks. Additionally, the co-deposition of metal atoms can play an important role in anchoring the molecular structures to the surface at room temperature. To gain control of such processes requires the understanding of adsorption and diffusion properties of the different transition metals on the target surface. Here, we used density functional theory to investigate the adsorption of 3 d (Ti, Cr, Fe, Ni, Cu), 4 d (Zr, Nb, Mo, Pd, Ag) and 5 d (Hf, W, Ir, Pt, Au) transition metal adatoms on the insulating calcite (10.4) surface. We identified the most stable adsorption sites and calculated binding energies and corresponding ground state structures. We find that the preferential adsorption sites are the Ca–Ca bridge sites. Apart from the Cr, Mo, Cu, Ag and Au all the studied metals bind strongly to the calcite surface. The calculated migration barriers for the representative Ag and Fe atoms indicates that the metal adatoms are mobile on the calcite surface at room temperature. Bader analysis suggests that there is no significant charge transfer between the metal adatoms and the calcite surface. (paper)

Remarkable enhancement on elimination reaction of side groups in excimer laser ablation of mixture targets of perylene derivatives with metal powder

International Nuclear Information System (INIS)

Nishio, Satoru; Tamura, Kazuyuki; Tsujine, Yukari; Fukao, Tomoko; Nakano, Masayoshi; Matsuzaki, Akiyoshi; Sato, Hiroyasu

2002-01-01

Films are deposited on substrates at 20 deg.C by excimer laser ablation (ELA) of mixture targets of 3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) with metal powder, PTCDA/M (M=Co, Ni, Fe, W, Cu and Ag) using XeCl and ArF beams. Large amount of fragments with ''naked'' perylene skeletons can be produced owing to effective elimination of carboxylic dianhydride groups by ELA of PTCDA/Co both with XeCl and ArF beams under optimized ablation conditions. Elimination reaction of side groups of PTCDA is observed for ELA of the targets with metal powder of the iron group, Co, Fe and Ni, especially remarkable for Co and Fe. The film from PTCDA/Ni consists of small particles with the various diameters ranging from 10 to 100 nm as well as that from PTCDA/Co. Morphology like petal of rose can be seen everywhere for the film from PTCDA/Fe

Application of the Hard and Soft, Acids and Bases (HSAB) theory to toxicant--target interactions.

Science.gov (United States)

Lopachin, Richard M; Gavin, Terrence; Decaprio, Anthony; Barber, David S

2012-02-20

Many chemical toxicants and/or their active metabolites are electrophiles that cause cell injury by forming covalent bonds with nucleophilic targets on biological macromolecules. Covalent reactions between nucleophilic and electrophilic reagents are, however, discriminatory since there is a significant degree of selectivity associated with these interactions. Over the course of the past few decades, the theory of Hard and Soft, Acids and Bases (HSAB) has proven to be a useful tool in predicting the outcome of such reactions. This concept utilizes the inherent electronic characteristic of polarizability to define, for example, reacting electrophiles and nucleophiles as either hard or soft. These HSAB definitions have been successfully applied to chemical-induced toxicity in biological systems. Thus, according to this principle, a toxic electrophile reacts preferentially with biological targets of similar hardness or softness. The soft/hard classification of a xenobiotic electrophile has obvious utility in discerning plausible biological targets and molecular mechanisms of toxicity. The purpose of this perspective is to discuss the HSAB theory of electrophiles and nucleophiles within a toxicological framework. In principle, covalent bond formation can be described by using the properties of their outermost or frontier orbitals. Because these orbital energies for most chemicals can be calculated using quantum mechanical models, it is possible to quantify the relative softness (σ) or hardness (η) of electrophiles or nucleophiles and to subsequently convert this information into useful indices of reactivity. This atomic level information can provide insight into the design of corroborative laboratory research and thereby help investigators discern corresponding molecular sites and mechanisms of toxicant action. The use of HSAB parameters has also been instrumental in the development and identification of potential nucleophilic cytoprotectants that can scavenge toxic

APPLICATION OF THE HARD AND SOFT, ACIDS AND BASES (HSAB) THEORY TO TOXICANT-TARGET INTERACTIONS

Science.gov (United States)

LoPachin, Richard M.; Gavin, Terrence; DeCaprio, Anthony; Barber, David S.

2011-01-01

Many chemical toxicants and/or their active metabolites are electrophiles that cause cell injury by forming covalent bonds with nucleophilic targets on biological macromolecules. Covalent reactions between nucleophilic and electrophilic reagents are however discriminatory, since there is a significant degree of selectivity associated with these interactions. Over the course of the past few decades, the theory of Hard and Soft, Acid and Bases (HSAB) has proven to be a useful tool in predicting the outcome of such reactions. This concept utilizes the inherent electronic characteristic of polarizability to define, for example, reacting electrophiles and nucleophiles as either hard or soft. These HSAB definitions have been successfully applied to chemical-induced toxicity in biological systems. Thus, according to this principle, a toxic electrophile reacts preferentially with biological targets of similar hardness or softness. The soft/hard classification of a xenobiotic electrophile has obvious utility in discerning plausible biological targets and molecular mechanisms of toxicity. The purpose of this Perspective is to discuss the HSAB theory of electrophiles and nucleophiles within a toxicological framework. In principle, covalent bond formation can be described by using the properties of their outermost or frontier orbitals. Because these orbital energies for most chemicals can be calculated using quantum mechanical models, it is possible to quantify the relative softness (σ) or hardness (η) of electrophiles or nucleophiles and to subsequently convert this information into useful indices of reactivity. This atomic level information can provide insight into the design of corroborative laboratory research and thereby help investigators discern corresponding molecular sites and mechanisms of toxicant action. The use of HSAB parameters has also been instrumental in the development and identification of potential nucleophilic cytoprotectants that can scavenge toxic

Damage induced by swift heavy ions in a pure metallic target: iron. Experimental results and numerical simulation

International Nuclear Information System (INIS)

Legrand, P.

1993-01-01

The damage induced when a high energy deposition occurs in the electronic system of a pure metal (Ag, Co, Fe, Ni, Pd, Pt, Ti, W, Zr) has been investigated using two methods: low temperature swift heavy ion (O, Ar, Kr, Xe, Pb, u) irradiations and computer simulations by molecular dynamics. Irradiations reveal that up to now, it is only in iron, titanium, cobalt and zirconium targets that high levels of energy deposition in electronic excitations lead to a new mechanism of defect creation in addition to the effects of elastic collisions. This mechanism might be the Coulomb explosion: the incident ion creates in its wake a cylinder of highly ionized matter; Coulomb repulsions of short duration in metallic targets could then set a great number of neighbouring atoms into motion and lead to permanent atomic displacements. Using molecular dynamics, we confirm that atomic displacements can indeed occur when neighbouring perturbated atoms receive even a very small amount of kinetic energy (≤ 1 eV). This happens only if the repulsive movements are collective and coherent. Defect creation and annealing of preexisting defects which occur in iron at different energy deposition levels are successfully simulated. An original empirical N-body potential, allowing a realistic description of the bulk properties of the body centered cubic iron, is used. (author). refs., figs., tabs

Laser-fusion target fabrication: application of organic coatings to metallic and nonmetallic micropellets by the glow-discharge polymerization of p-xylene

International Nuclear Information System (INIS)

Simonsic, G.A.

1976-01-01

Laser-fusion targets require thin, uniform organic-film coatings. A coating technique involving glow-discharge polymerization is described for applying highly adherent, extremely uniform, thin films of a high-temperature polymer to a variety of microsubstrates. Polymeric coatings as thick as 10 μm have been successfully deposited on hollow, spherical, 40- to 250-μm-diam micropellets of glass, metal-coated glass, and nickel/manganese alloy. Experimental yields of coatings of a quality acceptable for laser-fusion targets are typically greater than 90 percent

Michel Borghini as a Mentor and Father of the Theory of Polarization in Polarized Targets

Science.gov (United States)

de Boer, Wim

2016-02-01

This paper is a contribution to the memorial session for Michel Borghini at the Spin 2014 conference in Bejing, honoring his pivotal role for the development of polarized targets in high energy physics. Borghini proposed for the first time the correct mechanism for dynamic polarization in polarized targets using organic materials doped with free radicals. In these amorphous materials the spin levels are broadened by spin-spin interactions and g-factor anisotropy, which allows a high dynamic polarization of nuclei by cooling of the spin-spin interaction reservoir. In this contribution I summarize the experimental evidence for this mechanism. These pertinent experiments were done at CERN in the years 1971 - 1974, when I was a graduate student under the guidance of Michel Borghini. I finish by shortly describing how Borghini’s spin temperature theory is now applied in cancer therapy.

Mass Producing Targets for Nuclear Fusion

Science.gov (United States)

Wang, T. G.; Elleman, D. D.; Kendall, J. M.

1983-01-01

Metal-encapsulating technique advances prospects of controlling nuclear fusion. Prefilled fusion targets form at nozzle as molten metal such as tin flows through outer channel and pressurized deuterium/tritium gas flows through inner channel. Molten metal completely encloses gas charge as it drops off nozzle.

Targeting Parents for Childhood Weight Management: Development of a Theory-Driven and User-Centered Healthy Eating App

Science.gov (United States)

Lahiri, Sudakshina; Brown, Katherine Elizabeth

2015-01-01

Background The proliferation of health promotion apps along with mobile phones' array of features supporting health behavior change offers a new and innovative approach to childhood weight management. However, despite the critical role parents play in children’s weight related behaviors, few industry-led apps aimed at childhood weight management target parents. Furthermore, industry-led apps have been shown to lack a basis in behavior change theory and evidence. Equally important remains the issue of how to maximize users’ engagement with mobile health (mHealth) interventions where there is growing consensus that inputs from the commercial app industry and the target population should be an integral part of the development process. Objective The aim of this study is to systematically design and develop a theory and evidence-driven, user-centered healthy eating app targeting parents for childhood weight management, and clearly document this for the research and app development community. Methods The Behavior Change Wheel (BCW) framework, a theoretically-based approach for intervention development, along with a user-centered design (UCD) philosophy and collaboration with the commercial app industry, guided the development process. Current evidence, along with a series of 9 focus groups (total of 46 participants) comprised of family weight management case workers, parents with overweight and healthy weight children aged 5-11 years, and consultation with experts, provided data to inform the app development. Thematic analysis of focus groups helped to extract information related to relevant theoretical, user-centered, and technological components to underpin the design and development of the app. Results Inputs from parents and experts working in the area of childhood weight management helped to identify the main target behavior: to help parents provide appropriate food portion sizes for their children. To achieve this target behavior, the behavioral diagnosis

Targeting Parents for Childhood Weight Management: Development of a Theory-Driven and User-Centered Healthy Eating App.

Science.gov (United States)

Curtis, Kristina Elizabeth; Lahiri, Sudakshina; Brown, Katherine Elizabeth

2015-06-18

The proliferation of health promotion apps along with mobile phones' array of features supporting health behavior change offers a new and innovative approach to childhood weight management. However, despite the critical role parents play in children's weight related behaviors, few industry-led apps aimed at childhood weight management target parents. Furthermore, industry-led apps have been shown to lack a basis in behavior change theory and evidence. Equally important remains the issue of how to maximize users' engagement with mobile health (mHealth) interventions where there is growing consensus that inputs from the commercial app industry and the target population should be an integral part of the development process. The aim of this study is to systematically design and develop a theory and evidence-driven, user-centered healthy eating app targeting parents for childhood weight management, and clearly document this for the research and app development community. The Behavior Change Wheel (BCW) framework, a theoretically-based approach for intervention development, along with a user-centered design (UCD) philosophy and collaboration with the commercial app industry, guided the development process. Current evidence, along with a series of 9 focus groups (total of 46 participants) comprised of family weight management case workers, parents with overweight and healthy weight children aged 5-11 years, and consultation with experts, provided data to inform the app development. Thematic analysis of focus groups helped to extract information related to relevant theoretical, user-centered, and technological components to underpin the design and development of the app. Inputs from parents and experts working in the area of childhood weight management helped to identify the main target behavior: to help parents provide appropriate food portion sizes for their children. To achieve this target behavior, the behavioral diagnosis revealed the need for eliciting change in

Activity targets for nanostructured platinum-group-metal-free catalysts in hydroxide exchange membrane fuel cells

Science.gov (United States)

Setzler, Brian P.; Zhuang, Zhongbin; Wittkopf, Jarrid A.; Yan, Yushan

2016-12-01

Fuel cells are the zero-emission automotive power source that best preserves the advantages of gasoline automobiles: low upfront cost, long driving range and fast refuelling. To make fuel-cell cars a reality, the US Department of Energy has set a fuel cell system cost target of US$30 kW-1 in the long-term, which equates to US$2,400 per vehicle, excluding several major powertrain components (in comparison, a basic, but complete, internal combustion engine system costs approximately US$3,000). To date, most research for automotive applications has focused on proton exchange membrane fuel cells (PEMFCs), because these systems have demonstrated the highest power density. Recently, however, an alternative technology, hydroxide exchange membrane fuel cells (HEMFCs), has gained significant attention, because of the possibility to use stable platinum-group-metal-free catalysts, with inherent, long-term cost advantages. In this Perspective, we discuss the cost profile of PEMFCs and the advantages offered by HEMFCs. In particular, we discuss catalyst development needs for HEMFCs and set catalyst activity targets to achieve performance parity with state-of-the-art automotive PEMFCs. Meeting these targets requires careful optimization of nanostructures to pack high surface areas into a small volume, while maintaining high area-specific activity and favourable pore-transport properties.

Ideal flow theory for the double - shearing model as a basis for metal forming design

Science.gov (United States)

Alexandrov, S.; Trung, N. T.

2018-02-01

In the case of Tresca’ solids (i.e. solids obeying the Tresca yield criterion and its associated flow rule) ideal flows have been defined elsewhere as solenoidal smooth deformations in which an eigenvector field associated everywhere with the greatest principal stress (and strain rate) is fixed in the material. Under such conditions all material elements undergo paths of minimum plastic work, a condition which is often advantageous for metal forming processes. Therefore, the ideal flow theory is used as the basis of a procedure for the preliminary design of such processes. The present paper extends the theory of stationary planar ideal flow to pressure dependent materials obeying the double shearing model and the double slip and rotation model. It is shown that the original problem of plasticity reduces to a purely geometric problem. The corresponding system of equations is hyperbolic. The characteristic relations are integrated in elementary functions. In regions where one family of characteristics is straight, mapping between the principal lines and Cartesian coordinates is determined by linear ordinary differential equations. An illustrative example is provided.

Towards Strange Metallic Holography

International Nuclear Information System (INIS)

2010-01-01

We initiate a holographic model building approach to 'strange metallic' phenomenology. Our model couples a neutral Lifshitz-invariant quantum critical theory, dual to a bulk gravitational background, to a finite density of gapped probe charge carriers, dually described by D-branes. In the physical regime of temperature much lower than the charge density and gap, we exhibit anomalous scalings of the temperature and frequency dependent conductivity. Choosing the dynamical critical exponent z appropriately we can match the non-Fermi liquid scalings, such as linear resistivity, observed in strange metal regimes. As part of our investigation we outline three distinct string theory realizations of Lifshitz geometries: from F theory, from polarized branes, and from a gravitating charged Fermi gas. We also identify general features of renormalization group flow in Lifshitz theories, such as the appearance of relevant charge-charge interactions when z (ge) 2. We outline a program to extend this model building approach to other anomalous observables of interest such as the Hall conductivity.

Theoretical aspects of inflation targeting

Directory of Open Access Journals (Sweden)

Obradović Jelena

2014-01-01

Full Text Available Inflation targeting is one of the possible strategies used by central banks during conducting monetary policy. The basic characteristics, advantages and disadvantages of inflation targeting will be presented in this paper. The focus is on the the presentation and interpretation of the understanding of this strategy from the perspective of monetarist and Keynesian theory, the theory of rational expectations, and methodological analysis of the strategy in light of the game theory using payoff matrix.

Plasticity and creep of metals

CERN Document Server

Rusinko, Andrew

2011-01-01

Here is a systematic presentation of the postulates, theorems and principles of mathematical theories of plasticity and creep in metals, and their applications. Special attention is paid to analysis of the advantages and shortcomings of the classical theories.

Fabrication of self supporting metallic rare earth targets using a piezo-electric quartz as substrate

International Nuclear Information System (INIS)

Bonetti, C.P.

1975-01-01

Metallic self-supporting targets of cerium and praseodymium of 1 to 2.5mg/cm 2 on a diameter of 18mm were made using the process of evaporation by electron bombardment. Materials are placed on a piezo-electric quartz which permits the direct and precise measurement of the mass of the deposit. Then, such a deposit must be removed and placed on a frame in an environment of argon gas. This method is important because it can be used for small quantities of materials (case of separated isotopes). These high purity foils are used for the study of (d,n) reactions with the Tandem Van de Graaff Accelerator [fr

Metallic beryllium-7 target of small diameter

CERN Document Server

Zyuzin, A Yu; Vincent, J S; Buckley, K R; Bateman, N P; Snover, K A; Csandjan, J M; Steiger, T D; Adelberger, E G; Swanson, H E

1999-01-01

The stellar sup 7 Be(p, gamma) sup 8 B reaction rate has the largest uncertainty among all nuclear reaction rates in the standard solar model. However, the solar neutrino flux predicted for the majority of proposed and existing solar neutrino detectors is directly dependent on the rate of sup 7 Be(p, gamma) sup 8 B reaction. The existing solar neutrino detectors measure rate of sup 8 B decay neutrinos that is too low. This constitutes largely the solar neutrino problem. Existing measurements of the sup 7 Be(p, gamma) sup 8 B reaction rate disagree with one another, indicating the need for more precise experiments. To provide the required targets a new procedure for sup 7 Be production, separation and target manufacturing has been developed. First, a lithium target has been designed for sup 7 Be production at TRIUMF's 13 MeV cyclotron. The lithium target has been extensively tested at 50 mu A proton beam current yielding 8.1 MBq/mu A h of sup 7 Be. An adsorption filtration technique has been developed for sup ...

Transport properties of metal-metal and metal-insulator heterostructures

Energy Technology Data Exchange (ETDEWEB)

Fadlallah Elabd, Mohamed Mostafa

2010-06-09

In this study we present results of electronic structure and transport calculations for metallic and metal-insulator interfaces, based on density functional theory and the non-equilibrium Green's function method. Starting from the electronic structure of bulk Al, Cu, Ag, and Au interfaces, we study the effects of different kinds of interface roughness on the transmission coefficient (T(E)) and the I-V characteristic. In particular, we compare prototypical interface distortions, including vacancies, metallic impurities, non-metallic impurities, interlayer, and interface alloy. We find that vacancy sites have a huge effect on transmission coefficient. The transmission coefficient of non-metallic impurity systems has the same behaviour as the transmission coefficient of vacancy system, since these systems do not contribute to the electronic states at the Fermi energy. We have also studied the transport properties of Au-MgO-Au tunnel junctions. In particular, we have investigated the influence of the thickness of the MgO interlayer, the interface termination, the interface spacing, and O vacancies. Additional interface states appear in the O-terminated configuration due to the formation of Au-O bonds. An increasing interface spacing suppresses the Au-O bonding. Enhancement of T(E) depends on the position and density of the vacancies (the number of vacancies per unit cell). (orig.)

Superconductivity in bad metals

International Nuclear Information System (INIS)

Emery, V.J.; Kivelson, S.A.

1995-01-01

It is argued that many synthetic metals, including high temperature superconductors are ''bad metals'' with such a poor conductivity that the usual mean-field theory of superconductivity breaks down because of anomalously large classical and quantum fluctuations of the phase of the superconducting order parameter. Some consequences for high temperature superconductors are described

Half-Metallic Ferromagnetism and Stability of Transition Metal Pnictides and Chalcogenides

Science.gov (United States)

Liu, Bang-Gui

It is highly desirable to explore robust half-metallic ferromagnetic materials compatible with important semiconductors for spintronic applications. A state-of-the-art full potential augmented plane wave method within the densityfunctional theory is reliable enough for this purpose. In this chapter we review theoretical research on half-metallic ferromagnetism and structural stability of transition metal pnictides and chalcogenides. We show that some zincblende transition metal pnictides are half-metallic and the half-metallic gap can be fairly wide, which is consistent with experiment. Systematic calculations reveal that zincblende phases of CrTe, CrSe, and VTe are excellent half-metallic ferromagnets. These three materials have wide half-metallic gaps, are low in total energy with respect to the corresponding ground-state phases, and, importantly, are structurally stable. Halfmetallic ferromagnetism is also found in wurtzite transition metal pnictides and chalcogenides and in transition-metal doped semiconductors as well as deformed structures. Some of these half-metallic materials could be grown epitaxially in the form of ultrathin .lms or layers suitable for real spintronic applications.

Metal semiconductor contacts and devices

CERN Document Server

Cohen, Simon S; Einspruch, Norman G

1986-01-01

VLSI Electronics Microstructure Science, Volume 13: Metal-Semiconductor Contacts and Devices presents the physics, technology, and applications of metal-semiconductor barriers in digital integrated circuits. The emphasis is placed on the interplay among the theory, processing, and characterization techniques in the development of practical metal-semiconductor contacts and devices.This volume contains chapters that are devoted to the discussion of the physics of metal-semiconductor interfaces and its basic phenomena; fabrication procedures; and interface characterization techniques, particularl

Metal membrane with dimer slots as a universal polarizer

DEFF Research Database (Denmark)

Zhukovsky, Sergei; Zalkovskij, Maksim; Malureanu, Radu

2014-01-01

In this work, we show theoretically and confirm experimentally that thin metal membranes patterned with an array of slot dimers (or their Babinet analogue with metal rods) can function as a versatile spectral and polarization filter. We present a detailed covariant multipole theory for the electr......In this work, we show theoretically and confirm experimentally that thin metal membranes patterned with an array of slot dimers (or their Babinet analogue with metal rods) can function as a versatile spectral and polarization filter. We present a detailed covariant multipole theory...

Amorphous physics and materials: Interstitialcy theory of condensed matter states and its application to non-crystalline metallic materials

International Nuclear Information System (INIS)

Khonik, V A

2017-01-01

A comprehensive review of a novel promising framework for the understanding of non-crystalline metallic materials, i.e., interstitialcy theory of condensed matter states (ITCM), is presented. The background of the ITCM and its basic results for equilibrium/supercooled liquids and glasses are given. It is emphasized that the ITCM provides a new consistent, clear, and testable approach, which uncovers the generic relationship between the properties of the maternal crystal, equilibrium/supercooled liquid and glass obtained by melt quenching. (topical review)

Synthesis of vertically aligned metal oxide nanostructures

KAUST Repository

Roqan, Iman S.

2016-03-03

Metal oxide nanostructure and methods of making metal oxide nanostructures are provided. The metal oxide nanostructures can be 1 -dimensional nanostructures such as nanowires, nanofibers, or nanotubes. The metal oxide nanostructures can be doped or undoped metal oxides. The metal oxide nanostructures can be deposited onto a variety of substrates. The deposition can be performed without high pressures and without the need for seed catalysts on the substrate. The deposition can be performed by laser ablation of a target including a metal oxide and, optionally, a dopant. In some embodiments zinc oxide nanostructures are deposited onto a substrate by pulsed laser deposition of a zinc oxide target using an excimer laser emitting UV radiation. The zinc oxide nanostructure can be doped with a rare earth metal such as gadolinium. The metal oxide nanostructures can be used in many devices including light-emitting diodes and solar cells.

Pesticides Curbing Soil Fertility: Effect of Complexation of Free Metal Ions

Science.gov (United States)

Kaur, Sukhmanpreet; Kumar, Vijay; Chawla, Mohit; Cavallo, Luigi; Poater, Albert; Upadhyay, Niraj

2017-07-01

Researchers have suggested that the reason behind infertility is pernicious effect of broad spectrum pesticides on non target, beneficial microorganism of soil. Here, studying the chelating effect of selective organophosphate and carbamate pesticides with essential metal ions, at all possible combinations of three different pH (4±0.05, 7±0.05 and 9±0.05) and three different temperatures (15±0.5°C, 30±0.5°C and 45±0.5°C), shows very fast rate of reaction which further increases with increase of pH and temperature. Carbonyl oxygen of carbamate and phosphate oxygen of organophosphate were found to be common ligating sites among all the complexes. Formed metal complexes were found to be highly stable and water insoluble on interaction with essential metal ions in solvent medium as well as over silica. Density functional theory (DFT) calculations not only reinforced the experimental observations, but, after a wide computational conformational analysis, unraveled the nature of the high stable undesired species that consist of pesticides complexed by metal ions from the soil. All in all, apart from the direct toxicity of pesticides, the indirect effect by means of complexation of free metal ions impoverishes the soil.

Pesticides Curbing Soil Fertility: Effect of Complexation of Free Metal Ions

KAUST Repository

Kaur, Sukhmanpreet

2017-07-04

Researchers have suggested that the reason behind infertility is pernicious effect of broad spectrum pesticides on non target, beneficial microorganism of soil. Here, studying the chelating effect of selective organophosphate and carbamate pesticides with essential metal ions, at all possible combinations of three different pH (4 ± 0.05, 7 ± 0.05 and 9 ± 0.05) and three different temperatures (15 ± 0.5°C, 30 ± 0.5°C and 45 ± 0.5°C), shows very fast rate of reaction which further increases with increase of pH and temperature. Carbonyl oxygen of carbamate and phosphate oxygen of organophosphate were found to be common ligating sites among all the complexes. Formed metal complexes were found to be highly stable and water insoluble on interaction with essential metal ions in solvent medium as well as over silica. Density functional theory (DFT) calculations not only reinforced the experimental observations, but, after a wide computational conformational analysis, unraveled the nature of the high stable undesired species that consist of pesticides complexed by metal ions from the soil. All in all, apart from the direct toxicity of pesticides, the indirect effect by means of complexation of free metal ions impoverishes the soil.

Pesticides Curbing Soil Fertility: Effect of Complexation of Free Metal Ions

KAUST Repository

Kaur, Sukhmanpreet; Kumar, Vijay; Chawla, Mohit; Cavallo, Luigi; Poater, Albert; Upadhyay, Niraj

2017-01-01

Researchers have suggested that the reason behind infertility is pernicious effect of broad spectrum pesticides on non target, beneficial microorganism of soil. Here, studying the chelating effect of selective organophosphate and carbamate pesticides with essential metal ions, at all possible combinations of three different pH (4 ± 0.05, 7 ± 0.05 and 9 ± 0.05) and three different temperatures (15 ± 0.5°C, 30 ± 0.5°C and 45 ± 0.5°C), shows very fast rate of reaction which further increases with increase of pH and temperature. Carbonyl oxygen of carbamate and phosphate oxygen of organophosphate were found to be common ligating sites among all the complexes. Formed metal complexes were found to be highly stable and water insoluble on interaction with essential metal ions in solvent medium as well as over silica. Density functional theory (DFT) calculations not only reinforced the experimental observations, but, after a wide computational conformational analysis, unraveled the nature of the high stable undesired species that consist of pesticides complexed by metal ions from the soil. All in all, apart from the direct toxicity of pesticides, the indirect effect by means of complexation of free metal ions impoverishes the soil.

Sinter-Resistant Platinum Catalyst Supported by Metal-Organic Framework.

Science.gov (United States)

Kim, In Soo; Li, Zhanyong; Zheng, Jian; Platero-Prats, Ana E; Mavrandonakis, Andreas; Pellizzeri, Steven; Ferrandon, Magali; Vjunov, Aleksei; Gallington, Leighanne C; Webber, Thomas E; Vermeulen, Nicolaas A; Penn, R Lee; Getman, Rachel B; Cramer, Christopher J; Chapman, Karena W; Camaioni, Donald M; Fulton, John L; Lercher, Johannes A; Farha, Omar K; Hupp, Joseph T; Martinson, Alex B F

2018-01-22

Single atoms and few-atom clusters of platinum are uniformly installed on the zirconia nodes of a metal-organic framework (MOF) NU-1000 via targeted vapor-phase synthesis. The catalytic Pt clusters, site-isolated by organic linkers, are shown to exhibit high catalytic activity for ethylene hydrogenation while exhibiting resistance to sintering up to 200 °C. In situ IR spectroscopy reveals the presence of both single atoms and few-atom clusters that depend upon synthesis conditions. Operando X-ray absorption spectroscopy and X-ray pair distribution analyses reveal unique changes in chemical bonding environment and cluster size stability while on stream. Density functional theory calculations elucidate a favorable reaction pathway for ethylene hydrogenation with the novel catalyst. These results provide evidence that atomic layer deposition (ALD) in MOFs is a versatile approach to the rational synthesis of size-selected clusters, including noble metals, on a high surface area support. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Study of the advantage and drawback of using Cs+ primary ion beam on metal targets

International Nuclear Information System (INIS)

Vallerand, P.; Baril, M.

1977-01-01

The simplicity of the design of the thermoionic primary ion-source renders its use very easy. Four groups of targets were studied: 1) pure metals (Cu, Cd, Al, Mo, Pb, Zn); 2) various phosphor bronzes of certified composition; 3) four different iron and nickel stainless steels; 4) two kinds of Babbitt alloys. The intensity of the positive spectra is much lower than that of the negative ones. But both contain useful complementary information. Combining the use of a leak of oxygen with the bombardment by Cs + ion enables the detection of many elements at a much lower level of concentration. The easiness of cluster production is another characteristic of Cs + bombardment. (Auth.)

On effective theories of topological strings

International Nuclear Information System (INIS)

Elitzur, S.; Forge, A.; Rabinovici, E.

1992-01-01

We study the construction of effective target-space theories of topological string theories. The example of the CP1 topological sigma model is analysed in detail. An effective target-space theory whose correlation functions are defined by the sum over connected Riemann surfaces of all genera is found to be itself topological. The values of the couplings of this effective theory are expressed in terms of those of the world-sheet theory for a general CP1-like world-sheet model. Any model of this type can be obtained as an effective theory. The definition of the effective theory's expectation values as a sum over disconnected surfaces as well, is shown not to be compatible with those of a topological theory, at least as long as the connectivity of the target space is kept fixed. Dilaton-type couplings emerge in the full lagrangian realization of the moduli space of topological theories with n observables. En route, we encounter a nonperturbative duality, an equivalence of theories with different world-sheets and discuss the relation between the cosmological constant in these finite theories and the zero-point function. (orig.)

Time domain electromagnetic metal detectors

International Nuclear Information System (INIS)

Hoekstra, P.

1996-01-01

This presentation focuses on illustrating by case histories the range of applications and limitations of time domain electromagnetic (TDEM) systems for buried metal detection. Advantages claimed for TDEM metal detectors are: independent of instrument response (Geonics EM61) to surrounding soil and rock type; simple anomaly shape; mitigation of interference by ambient electromagnetic noise; and responsive to both ferrous and non-ferrous metallic targets. The data in all case histories to be presented were acquired with the Geonics EM61 TDEM system. Case histories are a test bed site on Molokai, Hawaii; Fort Monroe, Virginia; and USDOE, Rocky Flats Plant. The present limitations of this technology are: discrimination capabilities in terms of type of ordnance, and depth of burial is limited, and ability of resolving targets with small metallic ambient needs to be improved

Investigation of americium-241 metal alloys for target applications

International Nuclear Information System (INIS)

Conner, W.V.; Rockwell International Corp., Golden, CO

1982-01-01

Several 241 Am metal alloys have been investigated for possible use in the Lawrence Livermore National Laboratory Radiochemical Diagnostic Tracer Program. Several properties were desired for an alloy to be useful for tracer program applications. A suitable alloy would have a fairly high density, be ductile, homogeneous and easy to prepare. Alloys investigated have included uranium-americium, aluminium-americium, and cerium-americium. Uranium-americium alloys with the desired properties proved to be difficult to prepare, and work with this alloy was discontinued. Aluminium-americium alloys were much easier to prepare, but the alloy consisted of an aluminium-americium intermetallic compound (AmAl 4 ) in an aluminum matrix. This alloy could be cast and formed into shapes, but the low density of aluminum, and other problems, made the alloy unsuitable for the intended application. Americium metal was found to have a high solid solubility in cerium and alloys prepared from these two elements exhibited all of the properties desired for the tracer program application. Cerium-americium alloys containing up to 34 wt% americium have been prepared using both co-melting and co-reduction techniques. The latter technique involves co-reduction of cerium tetrafluoride and americium tetrafluoride with calcium metal in a sealed reduction vessel. Casting techniques have been developed for preparing up to eight 2.2 cm (0.87 in) diameter disks in a single casting, and cerium-americium metal alloy disks containing from 10 to 25 wt% 241 Am have been prepared using these techniques. (orig.)

Dichotomous classification of black-colored metal using spectral analysis

Directory of Open Access Journals (Sweden)

Abramovich A.O.

2017-05-01

Full Text Available The task of detecting metal objects in different environments has always been important. To solve it metal detectors are used. They are designed to detect and identify objects that in their electric or magnetic properties different from the environment in which they are located. The most common among them are the metal detectors of the «detection of very low frequency» type (Very Low Frequency (VLF detectors. They use eddy current testing for detecting metal targets, which solves the problem of dichotomous distinction, that is a problem of splitting (or set into two parts (subsets: black or colored target. The target distinction is performed by a threshold level of the received signal. However, this approach does not allow to identify the type of target, if two samples of different metals are nearby. To overcome the above described limitations we propose another way of distinction based on the use of spectral analysis, which occurs in the metal detector antenna by Foucault current. We show that the problem of dichotomous distinction can be solved in just a measurement of width and area by the envelope of amplitude spectrum (hereinafter spectrum of the received signal. In this regard the laboratory model using eddy current metal detector will combat withdrawal from two samples – steel and copper, located along and calculate its range. The task of distinguishing between metal targets reduced to determining the hit spectra of reference samples obtained spectrum. The ratio between the areas is measured and reference spectra indicates the percentage of specific metals (e.g. two identical samples of different metals lying side by side. Signal processing is performed by specially designed program that compares two spectra along posted samples of black and colored metals with base.

Density functional theory embedding for correlated wavefunctions: improved methods for open-shell systems and transition metal complexes.

Science.gov (United States)

Goodpaster, Jason D; Barnes, Taylor A; Manby, Frederick R; Miller, Thomas F

2012-12-14

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the accuracy and stability of WFT-in-DFT embedding calculations. In particular, we develop spin-dependent embedding potentials in both restricted and unrestricted orbital formulations to enable WFT-in-DFT embedding for open-shell systems, and develop an orbital-occupation-freezing technique to improve the convergence of optimized effective potential calculations that arise in the evaluation of the embedding potential. The new techniques are demonstrated in applications to the van-der-Waals-bound ethylene-propylene dimer and to the hexa-aquairon(II) transition-metal cation. Calculation of the dissociation curve for the ethylene-propylene dimer reveals that WFT-in-DFT embedding reproduces full CCSD(T) energies to within 0.1 kcal/mol at all distances, eliminating errors in the dispersion interactions due to conventional exchange-correlation (XC) functionals while simultaneously avoiding errors due to subsystem partitioning across covalent bonds. Application of WFT-in-DFT embedding to the calculation of the low-spin/high-spin splitting energy in the hexaaquairon(II) cation reveals that the majority of the dependence on the DFT XC functional can be eliminated by treating only the single transition-metal atom at the WFT level; furthermore, these calculations demonstrate the substantial effects of open-shell contributions to the embedding potential, and they suggest that restricted open-shell WFT-in-DFT embedding provides better accuracy than unrestricted open-shell WFT-in-DFT embedding due to the removal of spin contamination.

Metal Nanoparticles as Targeted Carriers Circumventing the Blood-Brain Barrier.

Science.gov (United States)

Sintov, A C; Velasco-Aguirre, C; Gallardo-Toledo, E; Araya, E; Kogan, M J

2016-01-01

Metal nanoparticles have been proposed as a carrier and a therapeutic agent in biomedical field because of their unique physiochemical properties. Due to these physicochemical properties, they can be used in different fields of biomedicine. In relation to this, plasmonic nanoparticles can be used for detection and photothermal destruction of tumor cells or toxic protein aggregates, and magnetic iron nanoparticles can be used for imaging and for hyperthermia of tumor cells. In addition, both therapy and imaging can be combined in one nanoparticle system, in a process called theranostics. Metal nanoparticles can be synthesized to modulate their size and shape, and conjugated with different ligands, which allow their application in drug delivery, diagnostics, and treatment of central nervous system diseases. This review is focused on the potential applications of metal nanoparticles and their capability to circumvent the blood-brain barrier (BBB). Although many articles have demonstrated delivery of metal nanoparticles to the brain by crossing the BBB after systemic administration, the percentage of the injected dose that reaches this organ is low in comparison to others, especially the liver and spleen. In connection with this drawback, we elaborate the architecture of the BBB and review possible mechanisms to cross this barrier by engineered nanoparticles. The potential uses of metal nanoparticles for treatment of disorders as well as related neurotoxicological considerations are also discussed. Finally, we bring up for discussion a direct and relatively simpler solution to the problem. We discuss this in detail after having proposed the use of the intranasal administration route as a way to circumvent the BBB. This route has not been extensively studied yet for metal nanoparticles, although it could be used as a research tool for mechanistic understanding and toxicity as well as an added value for medical practice. © 2016 Elsevier Inc. All rights reserved.

Ca-48 targets - Home and abroad!

Science.gov (United States)

Greene, John P.; Carpenter, Michael; Janssens, Robert V. F.

2018-05-01

Using the method of reduction/distillation, high-purity films of robust and ductile calcium metal were prepared for use as targets in nuclear physics experiments. These targets, however, are extremely air-sensitive and procedures must be developed for their handling and use without exposure to the air. In most instances, the thin 48Ca target is used on a carrier foil (backing) and a thin covering film of similar material is employed to further reduce re-oxidation. Un-backed metallic targets are rarely produced due to these concerns. In addition, the low natural abundance of the isotope 48Ca provided an increased incentive for the best efficiencies available in their preparation. Here, we describe the preparation of 48Ca targets employing a gold backing and thin gold cover for use at home, Argonne National Laboratory (ANL), as well as abroad, at Osaka University. For the overseas shipments, much care and preparation were necessary to ensure good targets and safe arrival to the experimental facilities.

t matrix of metallic wire structures

International Nuclear Information System (INIS)

Zhan, T. R.; Chui, S. T.

2014-01-01

To study the electromagnetic resonance and scattering properties of complex structures of which metallic wire structures are constituents within multiple scattering theory, the t matrix of individual structures is needed. We have recently developed a rigorous and numerically efficient equivalent circuit theory in which retardation effects are taken into account for metallic wire structures. Here, we show how the t matrix can be calculated analytically within this theory. We illustrate our method with the example of split ring resonators. The density of states and cross sections for scattering and absorption are calculated, which are shown to be remarkably enhanced at resonant frequencies. The t matrix serves as the basic building block to evaluate the interaction of wire structures within the framework of multiple scattering theory. This will open the door to efficient design and optimization of assembly of wire structures

Quantum resonance of nanometre-scale metal-ZnO-metal structure and its application in sensors

Directory of Open Access Journals (Sweden)

Lijie Li

2016-01-01

Full Text Available Analysis of the thickness dependence of the potential profile of the metal-ZnO-metal (MZM structure has been conducted based on Poisson’s equation and Schottky theory. Quantum scattering theory is then used to calculate the transmission probability of an electron passing through the MZM structure. Results show that the quantum resonance (QR effect becomes pronounced when the thickness of the ZnO film reaches to around 6 nm. Strain induced piezopotentials are considered as biases to the MZM, which significantly changes the QR according to the analysis. This effect can be potentially employed as nanoscale strain sensors.

(e,2e) ionization studies of alkaline-earth-metal and alkali-earth-metal targets: Na, Mg, K, and Ca, from near threshold to beyond intermediate energies

International Nuclear Information System (INIS)

Murray, Andrew James

2005-01-01

A comprehensive set of experimental data is presented for the electron impact ionization differential cross sections of sodium, magnesium, potassium, and calcium. A coplanar symmetric geometry was chosen for these (e,2e) coincidence studies, the energies ranging from near threshold to around fifteen times the first ionization potential. The results reveal a complex structure in both angle and energy which depends on the chosen target. Similarities and differences in the overall structure are found for the targets which have been studied. The results are compared to the measured cross section for helium over the same incident energy regime. The calcium results are also compared to recent theoretical calculations using a distorted wave Born approximation and the convergent close coupling method. Clear discrepancies are found between both theories and with experiment

THE THEORY OF DEVELOPMENT OF SUPPORTED METAL-COMPLEX CATALYSTS

Directory of Open Access Journals (Sweden)

T. L. Rakitskaya

2015-06-01

Full Text Available Some results of the investigations for the purpose of development of supported metal-complex catalysts for phosphine and carbon monoxide oxidation as well as for ozone decomposition are summarized. The activity of such catalysts has been found to depend not only on a nature of a central atom and ligands but also on a nature of supports. The theoretical model explaining mechanisms of surface complex formation taking into account the influence of physicochemical and structural-adsorption properties of the supports (SiO2, Al2O3, carbon materials, zeolites, dispersed silicas, lamellar aluminosilicates, etc. has been proposed. For quantitative description of the support effect, such a thermodynamic parameter as the adsorbed water activity assignable with the help of water vapor adsorption isotherms has been introduced. Successive stability constants of the surface metal complexes have been calculated by the kinetic method and, hence, compositions and partial catalytic activity of the latter have been determined. Taking into account the competitive adsorption of metal ions on the supports, some schemes of formation of surface bimetallic complexes have been suggested. The compositions of the supported metal-complex catalysts have been optimized to meet requirements of their use in respirators and plants for air purification from foregoing gaseous toxicants.

Theory of Rare-Earth Alloys

DEFF Research Database (Denmark)

Lindgård, Per-Anker

1977-01-01

A mean-field random alloy theory combined with a simple calculation of the exchange interaction J(c,Q) is shown to quantitatively account for the phase diagrams for alloys of rare-earth metals with Y, Lu, Sc, and other rare-earth metals. A concentration-dependent J(c,Q) explains the empirical 2...

An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

Energy Technology Data Exchange (ETDEWEB)

Hegde, Ganesh, E-mail: ghegde@purdue.edu; Povolotskyi, Michael; Kubis, Tillmann; Klimeck, Gerhard, E-mail: gekco@purdue.edu [Network for Computational Nanotechnology (NCN), Department of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907 (United States); Boykin, Timothy [Department of Electrical and Computer Engineering, University of Alabama, Huntsville, Alabama (United States)

2014-03-28

Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales.

An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

International Nuclear Information System (INIS)

Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Klimeck, Gerhard; Boykin, Timothy

2014-01-01

Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales

An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

Science.gov (United States)

Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Boykin, Timothy; Klimeck, Gerhard

2014-03-01

Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales.

Theory of defect interactions in metals

International Nuclear Information System (INIS)

Thetford, Roger.

1989-09-01

The state relaxation program DEVIL has been updated to use N-body Finnis-Sinclair potentials. Initial calculations of self-interstitial and monovacancy formation energies confirm that the modified program is working correctly. An extra repulsive pair potential (constructed to leave the original fitting unaltered) overcomes some deficiencies in the published Finnis-Sinclair potentials. The modified potentials are used to calculate interstitial energies and relaxation in the b.c.c. transition metals vanadium, niobium, tantalum, molybdenum and tungsten. Further adaptation enables DEVIL to model dislocations running parallel to any lattice vector. Periodic boundary conditions are applied in the direction of the dislocation line, giving an infinite straight dislocation. The energies per unit length of two different dislocations are compared with experiment. A study of migration of point defects in the perfect lattice provides information on the mobility of interstitials and vacancies. The total energy needed to form and migrate an interstitial is compared with that required for a vacancy. The interaction between point defects and dislocations is studied in detail. Binding energies for both self-interstitials and monovacancies at edge dislocations are calculated for the five metals. Formation energies of the point defects in the neighbourhood of the edge dislocation are calculated for niobium, and the extend of the regions from which the defects are spontaneously absorbed are found. (author)

Fine-Grained Targets for Laser Synthesis of Carbon Nanotubes

Science.gov (United States)

Smith, Michael W. (Inventor); Park, Cheol (Inventor)

2017-01-01

A mechanically robust, binder-free, inexpensive target for laser synthesis of carbon nanotubes and a method for making same, comprising the steps of mixing prismatic edge natural flake graphite with a metal powder catalyst and pressing the graphite and metal powder mixture into a mold having a desired target shape.

Benchmark Database of Transition Metal Surface and Adsorption Energies from Many-Body Perturbation Theory

DEFF Research Database (Denmark)

Schmidt, Per Simmendefeldt; Thygesen, Kristian Sommer

2018-01-01

(RPA) is found to yield high accuracy for both adsorption and surface energies. In contrast, all the considered density functionals fail to describe both quantities accurately. This establishes the RPA as a universally accurate method for surface science. In the second part, we use the RPA to construct...... be significant. RPA is compared to the more advanced renormalized adiabatic LDA (rALDA) method for a subset of the reactions, and they are found to describe the adsorbate-metal bond as well as adsorbate-adsorbate interactions similarly. The RPA results are compared to a range of standard density functional...... theory methods typically employed for surface reactions representing the various rungs on Jacob's ladder. The deviations are found to be highly functional, surface, and reaction dependent. Our work establishes the RPA and rALDA methods as universally accurate full ab initio methods for surface science...

Linking experiment and theory for three-dimensional networked binary metal nanoparticle–triblock terpolymer superstructures

KAUST Repository

Li, Zihui

2014-02-21

© 2014 Macmillan Publishers Limited. Controlling superstructure of binary nanoparticle mixtures in three dimensions from self-assembly opens enormous opportunities for the design of materials with unique properties. Here we report on how the intimate coupling of synthesis, in-depth electron tomographic characterization and theory enables exquisite control of superstructure in highly ordered porous three-dimensional continuous networks from single and binary mixtures of metal nanoparticles with a triblock terpolymer. Poly(isoprene-block-styrene-block-(N,N-dimethylamino)ethyl methacrylate) is synthesized and used as structure-directing agent for ligand-stabilized platinum and gold nanoparticles. Quantitative analysis provides insights into short-and long-range nanoparticle-nanoparticle correlations, and local and global contributions to structural chirality in the networks. Results provide synthesis criteria for next-generation mesoporous network superstructures from binary nanoparticle mixtures for potential applications in areas including catalysis.

Theory of magnetic transition metal nanoclusters on surfaces

Energy Technology Data Exchange (ETDEWEB)

Lounis, S.

2007-04-17

This thesis is motivated by the quest for the understanding and the exploration of complex magnetism provided by atomic scale magnetic clusters deposited on surfaces or embedded in the bulk. Use is made of the density functional theory (DFT). Acting within this framework, we have developed and implemented the treatment of non-collinear magnetism into the Juelich version of the full-potential Korringa-Kohn-Rostoker Green Function (KKR-GF) method. Firstly, the method was applied to 3d transition-metal clusters on different ferromagnetic surfaces. Different types of magnetic clusters where selected. In order to investigate magnetic frustration due to competing interactions within the ad-cluster we considered a (001) oriented surface of fcc metals, a topology which usually does not lead to non-collinear magnetism. We tuned the strength of the magnetic coupling between the ad-clusters and the ferromagnetic surface by varying the substrate from the case of Ni(001) with a rather weak hybridization of the Ni d-states with the adatom d-states to the case of Fe{sub 3ML}/Cu(001) with a much stronger hybridization due to the larger extend of the Fe wavefunctions. On Ni(001), the interaction between the Cr- as well as the Mn-dimer adatoms is of antiferromagnetic nature, which is in competition with the interaction with the substrate atoms. After performing total energy calculations we find that for Cr-dimer the ground state is collinear whereas the Mn-dimer prefers the non-collinear configuration as ground state. Bigger clusters are found to be magnetically collinear. These calculations were extended to 3d multimers on Fe{sub 3ML}/Cu(001). All neighboring Cr(Mn) moments in the compact tetramer are antiferromagnetically aligned in-plane, with the directions slightly tilted towards (outwards from) the substrate to gain some exchange interaction energy. The second type of frustration was investigated employing a Ni(111) surface, a surface with a triangular lattice of atoms, were

Targeting "risky" gender ideologies: constructing a community-driven, theory-based HIV prevention intervention for youth.

Science.gov (United States)

Laub, C; Somera, D M; Gowen, L K; Díaz, R M

1999-04-01

Since the beginning of the HIV epidemic, school-based HIV prevention education targeting youth has taken many forms. Although there has been some success, educators continue to be challenged by situations in which youth are knowledgeable about HIV but continue to engage in risky sexual behavior. In this article, the authors propose that the underlying or implicit theories about teenagers' sexual risk behavior that guide most of these prevention activities are not accurate descriptions or valid explanations of sexual risk in this population. The article is divided into three major sections. First, the authors articulate the theories underlying HIV prevention activities that are typically found in standard school-based prevention curricula, discussing both their limitations and strengths. Second, they discuss their increased awareness of the role of gender ideologies and sexual scripts in the sexual lives of youth. Finally, the authors describe their current HIV prevention activity ("The Game") as it emerges and is shaped by their increasing understanding of the critical role of gender-based ideologies and sexual scripts in young people's sexual risk behavior.

Electrolytic coating of microparticles for laser fusion targets

International Nuclear Information System (INIS)

Mayer, A.; Catlett, D.S.

1977-04-01

An electroplating apparatus for applying uniform metallic coatings that have excellent surface finishes to discrete microparticles is described. The device is used to electrodeposit metals onto thin-walled metal, metallized glass, or plastic mandrels. The apparatus and process were developed for fabrication of microsphere pressure vessels to be used as targets in laser fusion research

Theory Meets Experiment: Metal Ion Effects in HCV Genomic RNA Kissing Complex Formation

Directory of Open Access Journals (Sweden)

Li-Zhen Sun

2017-12-01

Full Text Available The long-range base pairing between the 5BSL3. 2 and 3′X domains in hepatitis C virus (HCV genomic RNA is essential for viral replication. Experimental evidence points to the critical role of metal ions, especially Mg2+ ions, in the formation of the 5BSL3.2:3′X kissing complex. Furthermore, NMR studies suggested an important ion-dependent conformational switch in the kissing process. However, for a long time, mechanistic understanding of the ion effects for the process has been unclear. Recently, computational modeling based on the Vfold RNA folding model and the partial charge-based tightly bound ion (PCTBI model, in combination with the NMR data, revealed novel physical insights into the role of metal ions in the 5BSL3.2-3′X system. The use of the PCTBI model, which accounts for the ion correlation and fluctuation, gives reliable predictions for the ion-dependent electrostatic free energy landscape and ion-induced population shift of the 5BSL3.2:3′X kissing complex. Furthermore, the predicted ion binding sites offer insights about how ion-RNA interactions shift the conformational equilibrium. The integrated theory-experiment study shows that Mg2+ ions may be essential for HCV viral replication. Moreover, the observed Mg2+-dependent conformational equilibrium may be an adaptive property of the HCV genomic RNA such that the equilibrium is optimized to the intracellular Mg2+ concentration in liver cells for efficient viral replication.

Metallic coating of microspheres

International Nuclear Information System (INIS)

Meyer, S.F.

1980-01-01

Extremely smooth, uniform metal coatings of micrometer thicknesses on microscopic glass spheres (microspheres) are often needed as targets for inertial confinement fusion (ICF) experiments. The first part of this paper reviews those methods used successfully to provide metal coated microspheres for ICF targets, including magnetron sputtering, electro- and electroless plating, and chemical vapor pyrolysis. The second part of this paper discusses some of the critical aspects of magnetron sputter coating of microspheres, including substrate requirements, the sticking of microspheres during coating (preventing a uniform coating), and the difficulties in growing the desired dense, smooth, uniform microstructure on continuously moving spherical substrates

A semi-empirical effective medium theory for metals and alloys

DEFF Research Database (Denmark)

Jacobsen, Karsten wedel; Stoltze, Per; Nørskov, Jens kehlet

1996-01-01

. The method and the parameterization is tested for a number of surface and bulk problems. In particular we present calculations of the energetics of metal atoms deposited on metal surfaces. The calculated energies include heats of adsorption, energies of overlayers, both pseudomorphic and relaxed, as well...

High-rate deposition of Ta-doped SnO2 films by reactive magnetron sputtering using a Sn–Ta metal-sintered target

International Nuclear Information System (INIS)

Muto, Y.; Nakatomi, S.; Oka, N.; Iwabuchi, Y.; Kotsubo, H.; Shigesato, Y.

2012-01-01

Ta-doped SnO 2 films were deposited on glass substrate (either unheated or heated at 200 °C) by reactive magnetron sputtering with a Sn–Ta metal-sintered target using a plasma control unit (PCU) and mid-frequency (mf, 50 kHz) unipolar pulsing. The PCU feedback system precisely controlled the flow of the reactive and sputtering gases (O 2 and Ar, respectively) by monitoring either discharge impedance or the plasma emission of the atomic O* line at 777 nm. The planar target was connected to the switching unit, which was operated in unipolar pulse mode. Power density on the target was maintained at 4.4 W cm −2 during deposition. The lowest obtained resistivity for the films deposited on heated substrate was 6.4 × 10 −3 Ωcm, where the deposition rate was 250 nm min −1 .

Proceedings of Soil Decon `93: Technology targeting radionuclides and heavy metals

Energy Technology Data Exchange (ETDEWEB)

1993-09-01

The principal objective for convening this workshop was to exchange ideas and discuss with scientists and engineers methods for removing radionuclides and/or toxic metals from soils. Over the years there have been numerous symposia, conferences, and workshops directed at soil remediation. However, this may be the first where the scope was narrowed to the removal of radionuclides and toxic metals from soils. The intent was to focus on the separation processes controlling the removal of the radionuclide and/or metal from soil. Its purpose was not intended to be a soil washing/leaching workshop, but rather to identify a variety or combination of processes (chemical, physical, and biological) that can be used in concert with the applicable engineering approaches to decontaminate soils of radionuclides and toxic metals. Abstracts and visual aids used by the speakers of the workshop are presented in this document.

Proceedings of Soil Decon '93: Technology targeting radionuclides and heavy metals

International Nuclear Information System (INIS)

1993-09-01

The principal objective for convening this workshop was to exchange ideas and discuss with scientists and engineers methods for removing radionuclides and/or toxic metals from soils. Over the years there have been numerous symposia, conferences, and workshops directed at soil remediation. However, this may be the first where the scope was narrowed to the removal of radionuclides and toxic metals from soils. The intent was to focus on the separation processes controlling the removal of the radionuclide and/or metal from soil. Its purpose was not intended to be a soil washing/leaching workshop, but rather to identify a variety or combination of processes (chemical, physical, and biological) that can be used in concert with the applicable engineering approaches to decontaminate soils of radionuclides and toxic metals. Abstracts and visual aids used by the speakers of the workshop are presented in this document

Ampere-Neumann electrodynamics of metals

International Nuclear Information System (INIS)

Graneau, P.

1985-01-01

Maxwell described Ampere's force law as the cardinal formula of electrodynamics. This law predicts longitudinal mechanical forces along current streamlines in metallic conductors. The Ampere forces set up tension in wires and busbars and compression in liquid metal. At normal current densities they are negligible but, increasing with the square of current, they become dominant in pulse power circuits. Ampere tension and compression have been revealed by exploding wire experiments, in liquid metal jets at solid - liquid interfaces, and with an electrodynamic pendulum. Ampere stresses are already playing an important role in the development of railguns, fuses, current limiters, opening switches, pulse magnets, and a host of other pulse-power devices. This book outlines the electrodynamic action-at-a-distance theory developed by Ampere, Neumann, Weber and, to some extent, by Maxwell. One chapter describes the 20th century extensions of the theory by Graneau and others

Vacuum evaporation of pure metals

OpenAIRE

Safarian, Jafar; Engh, Thorvald Abel

2013-01-01

Theories on the evaporation of pure substances are reviewed and applied to study vacuum evaporation of pure metals. It is shown that there is good agreement between different theories for weak evaporation, whereas there are differences under intensive evaporation conditions. For weak evaporation, the evaporation coefficient in Hertz-Knudsen equation is 1.66. Vapor velocity as a function of the pressure is calculated applying several theories. If a condensing surface is less than one collision...

Exploration of the medical periodic table: towards new targets.

Science.gov (United States)

Barry, Nicolas P E; Sadler, Peter J

2013-06-07

Metallodrugs offer potential for unique mechanisms of drug action based on the choice of the metal, its oxidation state, the types and number of coordinated ligands and the coordination geometry. We discuss recent progress in identifying new target sites and elucidating the mechanisms of action of anti-cancer, anti-bacterial, anti-viral, anti-parasitic, anti-inflammatory, and anti-neurodegenerative agents, as well as in the design of metal-based diagnostic agents. Progress in identifying and defining target sites has been accelerated recently by advances in proteomics, genomics and metal speciation analysis. Examples of metal compounds and chelating agents (enzyme inhibitors) currently in clinical use, clinical trials or preclinical development are highlighted.

Emerging Science and Research Opportunities for Metals and Metallic Nanostructures

Science.gov (United States)

Handwerker, Carol A.; Pollock, Tresa M.

2014-07-01

During the next decade, fundamental research on metals and metallic nanostructures (MMNs) has the potential to continue transforming metals science into innovative materials, devices, and systems. A workshop to identify emerging and potentially transformative research areas in MMNs was held June 13 and 14, 2012, at the University of California Santa Barbara. There were 47 attendees at the workshop (listed in the Acknowledgements section), representing a broad range of academic institutions, industry, and government laboratories. The metals and metallic nanostructures (MMNs) workshop aimed to identify significant research trends, scientific fundamentals, and recent breakthroughs that can enable new or enhanced MMN performance, either alone or in a more complex materials system, for a wide range of applications. Additionally, the role that MMN research can play in high-priority research and development (R&D) areas such as the U.S. Materials Genome Initiative, the National Nanotechnology Initiative, the Advanced Manufacturing Initiative, and other similar initiatives that exist internationally was assessed. The workshop also addressed critical issues related to materials research instrumentation and the cyberinfrastructure for materials science research and education, as well as science, technology, engineering, and mathematics (STEM) workforce development, with emphasis on the United States but with an appreciation that similar challenges and opportunities for the materials community exist internationally. A central theme of the workshop was that research in MMNs has provided and will continue to provide societal benefits through the integration of experiment, theory, and simulation to link atomistic, nanoscale, microscale, and mesoscale phenomena across time scales for an ever-widening range of applications. Within this overarching theme, the workshop participants identified emerging research opportunities that are categorized and described in more detail in the

Metal-Ligand Bonds of Second- and Third-Row d-Block Metals Characterized by Density Functional Theory

Science.gov (United States)

Jensen, Kasper P.

2009-08-01

This paper presents systematic data for 200 neutral diatomic molecules ML (M is a second- or third-row d-block metal and L = H, F, Cl, Br, I, C, N, O, S, or Se) computed with the density functionals TPSSh and BP86. With experimental structures and bond enthalpies available for many of these molecules, the computations first document the high accuracy of TPSSh, giving metal-ligand bond lengths with a mean absolute error of ˜0.01 Å for the second row and 0.03 Å for the third row. TPSSh provides metal-ligand bond enthalpies with mean absolute errors of 37 and 44 kJ/mol for the second- and third-row molecules, respectively. Pathological cases (e.g., HgC and HgN) have errors of up to 155 kJ/mol, more than thrice the mean (observed with both functionals). Importantly, the systematic error component is negligible as measured by a coefficient of the linear regression line of 0.99. Equally important, TPSSh provides uniform accuracy across all three rows of the d-block, which is unprecedented and due to the 10% exact exchange, which is close to optimal for the d-block as a whole. This work provides an accurate and systematic prediction of electronic ground-state spins, characteristic metal-ligand bond lengths, and bond enthalpies for many as yet uncharacterized diatomics, of interest to researchers in the field of second- and third-row d-block chemistry. We stress that the success of TPSSh cannot be naively extrapolated to other special situations such as, e.g., metal-metal bonds. The high accuracy of the procedure further implies that the effective core functions used to model relativistic effects are necessary and sufficient for obtaining accurate geometries and bond enthalpies of second- and third-row molecular systems.

Exploring the surface reactivity of 3d metal endofullerenes: a density-functional theory study.

Science.gov (United States)

Estrada-Salas, Rubén E; Valladares, Ariel A

2009-09-24

Changes in the preferential sites of electrophilic, nucleophilic, and radical attacks on the pristine C60 surface with endohedral doping using 3d transition metal atoms were studied via two useful reactivity indices, namely the Fukui functions and the molecular electrostatic potential. Both of these were calculated at the density functional BPW91 level of theory with the DNP basis set. Our results clearly show changes in the preferential reactivity sites on the fullerene surface when it is doped with Mn, Fe, Co, or Ni atoms, whereas there are no significant changes in the preferential reactivity sites on the C60 surface upon endohedral doping with Cu and Zn atoms. Electron affinities (EA), ionization potentials (IP), and HOMO-LUMO gaps (Eg) were also calculated to complete the study of the endofullerene's surface reactivity. These findings provide insight into endofullerene functionalization, an important issue in their application.

Antiproton Target

CERN Multimedia

1980-01-01

Antiproton target used for the AA (antiproton accumulator). The first type of antiproton production target used from 1980 to 1982 comprised a rod of copper 3mm diameter and 120mm long embedded in a graphite cylinder that was itself pressed into a finned aluminium container. This assembly was air-cooled and it was used in conjunction with the Van der Meer magnetic horn. In 1983 Fermilab provided us with lithium lenses to replace the horn with a view to increasing the antiproton yield by about 30%. These lenses needed a much shorter target made of heavy metal - iridium was chosen for this purpose. The 50 mm iridium rod was housed in an extension to the original finned target container so that it could be brought very close to the entrance to the lithium lens. Picture 1 shows this target assembly and Picture 2 shows it mounted together with the lithium lens. These target containers had a short lifetime due to a combination of beam heating and radiation damage. This led to the design of the water-cooled target in...

Inertial-confinement-fusion targets

International Nuclear Information System (INIS)

Hendricks, C.D.

1981-01-01

Inertial confinement fusion (ICF) targets are made as simple flat discs, as hollow shells or as complicated multilayer structures. Many techniques have been devised for producing the targets. Glass and metal shells are made by using drop and bubble techniques. Solid hydrogen shells are also produced by adapting old methods to the solution of modern problems. Some of these techniques, problems and solutions are discussed. In addition, the applications of many of the techniques to fabrication of ICF targets is presented

Ultra-stiff metallic glasses through bond energy density design.

Science.gov (United States)

Schnabel, Volker; Köhler, Mathias; Music, Denis; Bednarcik, Jozef; Clegg, William J; Raabe, Dierk; Schneider, Jochen M

2017-07-05

The elastic properties of crystalline metals scale with their valence electron density. Similar observations have been made for metallic glasses. However, for metallic glasses where covalent bonding predominates, such as metalloid metallic glasses, this relationship appears to break down. At present, the reasons for this are not understood. Using high energy x-ray diffraction analysis of melt spun and thin film metallic glasses combined with density functional theory based molecular dynamics simulations, we show that the physical origin of the ultrahigh stiffness in both metalloid and non-metalloid metallic glasses is best understood in terms of the bond energy density. Using the bond energy density as novel materials design criterion for ultra-stiff metallic glasses, we are able to predict a Co 33.0 Ta 3.5 B 63.5 short range ordered material by density functional theory based molecular dynamics simulations with a high bond energy density of 0.94 eV Å -3 and a bulk modulus of 263 GPa, which is 17% greater than the stiffest Co-B based metallic glasses reported in literature.

Probing Interactions of N-Donor Molecules with Open Metal Sites within Paramagnetic Cr-MIL-101: A Solid-State NMR Spectroscopic and Density Functional Theory Study.

Science.gov (United States)

Wittmann, Thomas; Mondal, Arobendo; Tschense, Carsten B L; Wittmann, Johannes J; Klimm, Ottokar; Siegel, Renée; Corzilius, Björn; Weber, Birgit; Kaupp, Martin; Senker, Juergen

2018-02-14

Understanding host-guest interactions is one of the key requirements for adjusting properties in metal-organic frameworks (MOFs). In particular, systems with coordinatively unsaturated Lewis acidic metal sites feature highly selective adsorption processes. This is attributed to strong interactions with Lewis basic guest molecules. Here we show that a combination of 13 C MAS NMR spectroscopy with state-of-the-art density functional theory (DFT) calculations allows one to unravel the interactions of water, 2-aminopyridine, 3-aminopyridine, and diethylamine with the open metal sites in Cr-MIL-101. The 13 C MAS NMR spectra, obtained with ultrafast magic-angle spinning, are well resolved, with resonances distributed over 1000 ppm. They present a clear signature for each guest at the open metal sites. Based on competition experiments this leads to the following binding preference: water open metal sites, the NMR data offer additional information about the guest and framework dynamics. We expect that our strategy has the potential for probing the binding situation of adsorbate mixtures at the open metal sites of MOFs in general and thus accesses the microscopic interaction mechanisms for this important material class, which is essential for deriving structure-property relationships.

Surface modification by metal ion implantation forming metallic nanoparticles in an insulating matrix

International Nuclear Information System (INIS)

Salvadori, M.C.; Teixeira, F.S.; Sgubin, L.G.; Cattani, M.; Brown, I.G.

2014-01-01

Highlights: • Metal nanoparticles can be produced through metallic ion implantation in insulating substrate, where the implanted metal self-assembles into nanoparticles. • The nanoparticles nucleate near the maximum of the implantation depth profile, that can be estimated by computer simulation using the TRIDYN. • Nanocomposites, obtained by this way, can be produced in different insulator materials. More specifically we have studied Au/PMMA (polymethylmethacrylate), Pt/PMMA, Ti/alumina and Au/alumina systems. • The nanocomposites were characterized by measuring the resistivity of the composite layer as function of the dose implanted, reaching the percolation threshold. • Excellent agreement was found between the experimental results and the predictions of the theory. - Abstract: There is special interest in the incorporation of metallic nanoparticles in a surrounding dielectric matrix for obtaining composites with desirable characteristics such as for surface plasmon resonance, which can be used in photonics and sensing, and controlled surface electrical conductivity. We have investigated nanocomposites produced by metal ion implantation into insulating substrates, where the implanted metal self-assembles into nanoparticles. The nanoparticles nucleate near the maximum of the implantation depth profile (projected range), which can be estimated by computer simulation using the TRIDYN code. TRIDYN is a Monte Carlo simulation program based on the TRIM (Transport and Range of Ions in Matter) code that takes into account compositional changes in the substrate due to two factors: previously implanted dopant atoms, and sputtering of the substrate surface. Our study show that the nanoparticles form a bidimentional array buried a few nanometers below the substrate surface. We have studied Au/PMMA (polymethylmethacrylate), Pt/PMMA, Ti/alumina and Au/alumina systems. Transmission electron microscopy of the implanted samples show that metallic nanoparticles form in

Metal/graphite - composites in fusion engineering

International Nuclear Information System (INIS)

Staffler, R.; Kneringer, G.; Kny, E.; Reheis, N.

1995-01-01

Metal/graphite composites have been well known in medical industry for many years. X-ray tubes used in modern radiography, particulary in computerized tomography are equipped with rotating targets able to absorb a maximum of heat in a given time. Modern rotating targets consist of a refractory metal/graphite composite. Today the use of graphite as a plasma facing material is one predominant concept in fusion engineering. Depending on the thermal load, the graphite components have to be directly cooled (i.e. divertor plates) or inertially cooled (i.e. firstwall tiles). In case of direct cooling a metallurgical joining such as high temperature brazing between graphite and a metalic cooling structure shows the most promising results /1/. Inertially cooled graphite tiles have to be joined to a metallic backing plate in order to get a stable attachment to the supporting structure. The main requirements on the metallic partner of a metal/graphite composite and in the first wall area are: high melting point, high thermal strength, high thermal conductivity, low vapour pressure and a thermal expansion matching that of graphite. These properties are typical for the refractory metals such as molybdenum, tungsten and their alloys. (author)

Nodal-chain metals.

Science.gov (United States)

Bzdušek, Tomáš; Wu, QuanSheng; Rüegg, Andreas; Sigrist, Manfred; Soluyanov, Alexey A

2016-10-06

The band theory of solids is arguably the most successful theory of condensed-matter physics, providing a description of the electronic energy levels in various materials. Electronic wavefunctions obtained from the band theory enable a topological characterization of metals for which the electronic spectrum may host robust, topologically protected, fermionic quasiparticles. Many of these quasiparticles are analogues of the elementary particles of the Standard Model, but others do not have a counterpart in relativistic high-energy theories. A complete list of possible quasiparticles in solids is lacking, even in the non-interacting case. Here we describe the possible existence of a hitherto unrecognized type of fermionic excitation in metals. This excitation forms a nodal chain-a chain of connected loops in momentum space-along which conduction and valence bands touch. We prove that the nodal chain is topologically distinct from previously reported excitations. We discuss the symmetry requirements for the appearance of this excitation and predict that it is realized in an existing material, iridium tetrafluoride (IrF 4 ), as well as in other compounds of this class of materials. Using IrF 4 as an example, we provide a discussion of the topological surface states associated with the nodal chain. We argue that the presence of the nodal-chain fermions will result in anomalous magnetotransport properties, distinct from those of materials exhibiting previously known excitations.

Are Vicinal Metal Surfaces Stable?

DEFF Research Database (Denmark)

Frenken, J. W. M.; Stoltze, Per

1999-01-01

We use effective medium theory to demonstrate that the energies of many metal surfaces are lowered when these surfaces are replaced by facets with lower-index orientations. This implies that the low-temperature equilibrium shapes of many metal crystals should be heavily faceted. The predicted...... instability of vicinal metal surfaces is at variance with the almost generally observed stability of these surfaces. We argue that the unstable orientations undergo a defaceting transition at relatively low temperatures, driven by the high vibrational entropy of steps....

Calculated surface-energy anomaly in the 3d metals

DEFF Research Database (Denmark)

Aldén, M.; Skriver, Hans Lomholt; Mirbt, S.

1992-01-01

Local-spin-density theory and a Green’s-function technique based on the linear muffin-tin orbitals method have been used to calculate the surface energy of the 3d metals. The theory explains the variation of the values derived from measurements of the surface tension of liquid metals including...... the pronounced anomaly occurring between vanadium and nickel in terms of a decrease in the d contribution caused by spin polarization....

Targeted Structural Optimization with Additive Manufacturing of Metals

Science.gov (United States)

Burt, Adam; Hull, Patrick

2015-01-01

The recent advances in additive manufacturing (AM) of metals have now improved the state-of-the-art such that traditionally non-producible parts can be readily produced in a cost-effective way. Because of these advances in manufacturing technology, structural optimization techniques are well positioned to supplement and advance this new technology. The goal of this project is to develop a structural design, analysis, and optimization framework combined with AM to significantly light-weight the interior of metallic structures while maintaining the selected structural properties of the original solid. This is a new state-of-the-art capability to significantly reduce mass, while maintaining the structural integrity of the original design, something that can only be done with AM. In addition, this framework will couple the design, analysis, and fabrication process, meaning that what has been designed directly represents the produced part, thus closing the loop on the design cycle and removing human iteration between design and fabrication. This fundamental concept has applications from light-weighting launch vehicle components to in situ resource fabrication.

Metal ion binding with dehydroannulenes – Plausible two ...

Indian Academy of Sciences (India)

WINTEC

Theoretical investigations have been carried out at B3LYP/6-311++G** level of theory to study the binding ... Alkali metals; dehydroannulenes; binding energy; penetration barrier. 1. .... can be discriminated from larger metal ions by running.

The excitation functions of 4s-4p and 3d-4p transitions in Ni atoms sputtered from metallic targets by Ar+ ions

International Nuclear Information System (INIS)

Dabrowski, P.; Gabla, L.; Pedrys, R.

1981-01-01

The intensities of spectral lines corresponding to 4s-4p and 3d-4p transitions in Ni atoms sputtered from metallic targets by Ar + ions were measured. The energy of primary ions was varied from 4 keV to 10 keV. Both single crystal and polycrystalline targets were used at various temperatures including ferromagnetic and paramagnetic phases. The excitation functions calculated from experimental data can be explained only by the assumption that the promotion of the electrons occurs during energetic binary collisions of atomic particles in the solid. (orig.)

Crystalline structure of metals

International Nuclear Information System (INIS)

Holas, A.

1972-01-01

An attempt is made to find the crystalline structure of metals on the basis of the existing theory of metals. The considerations are limited to the case of free crystals, that is, not subjected to any stresses and with T=0. The energy of the crystal lattice has been defined and the dependence of each term on structures and other properties of metals has been described. The energy has been used to find the values of crystalline structure parameters as the values at which the energy has an absolute minimum. The stability of the structure has been considered in cases of volume changes and shearing deformations. A semiqualitative description has been obtained which explains characteristic properties of one-electron metals. (S.B.)

Speciation in Metal Toxicity and Metal-Based Therapeutics

Directory of Open Access Journals (Sweden)

Douglas M. Templeton

2015-04-01

Full Text Available Metallic elements, ions and compounds produce varying degrees of toxicity in organisms with which they come into contact. Metal speciation is critical to understanding these adverse effects; the adjectives “heavy” and “toxic” are not helpful in describing the biological properties of individual elements, but detailed chemical structures are. As a broad generalization, the metallic form of an element is inert, and the ionic salts are the species that show more significant bioavailability. Yet the salts and other chelates of a metal ion can give rise to quite different toxicities, as exemplified by a range of carcinogenic potential for various nickel species. Another important distinction comes when a metallic element is organified, increasing its lipophilicity and hence its ability to penetrate the blood brain barrier, as is seen, for example, with organic mercury and tin species. Some metallic elements, such as gold and platinum, are themselves useful therapeutic agents in some forms, while other species of the same element can be toxic, thus focusing attention on species interconversions in evaluating metal-based drugs. The therapeutic use of metal-chelating agents introduces new species of the target metal in vivo, and this can affect not only its desired detoxification, but also introduce a potential for further mechanisms of toxicity. Examples of therapeutic iron chelator species are discussed in this context, as well as the more recent aspects of development of chelation therapy for uranium exposure.

A game theory approach to target tracking in sensor networks.

Science.gov (United States)

Gu, Dongbing

2011-02-01

In this paper, we investigate a moving-target tracking problem with sensor networks. Each sensor node has a sensor to observe the target and a processor to estimate the target position. It also has wireless communication capability but with limited range and can only communicate with neighbors. The moving target is assumed to be an intelligent agent, which is "smart" enough to escape from the detection by maximizing the estimation error. This adversary behavior makes the target tracking problem more difficult. We formulate this target estimation problem as a zero-sum game in this paper and use a minimax filter to estimate the target position. The minimax filter is a robust filter that minimizes the estimation error by considering the worst case noise. Furthermore, we develop a distributed version of the minimax filter for multiple sensor nodes. The distributed computation is implemented via modeling the information received from neighbors as measurements in the minimax filter. The simulation results show that the target tracking algorithm proposed in this paper provides a satisfactory result.

Chain formation of metal atoms

DEFF Research Database (Denmark)

Bahn, Sune Rastad; Jacobsen, Karsten Wedel

2001-01-01

The possibility of formation of single-atomic chains by manipulation of nanocontacts is studied for a selection of metals (Ni, Pd, Pt, Cu, Ag, Au). Molecular dynamics simulations show that the tendency for chain formation is strongest for Au and Pt. Density functional theory calculations indicate...... that the metals which form chains exhibit pronounced many-atom interactions with strong bonding in low coordinated systems....

Increasing organizational energy conservation behaviors: Comparing the theory of planned behavior and reasons theory for identifying specific motivational factors to target for change

Science.gov (United States)

Finlinson, Scott Michael

Social scientists frequently assess factors thought to underlie behavior for the purpose of designing behavioral change interventions. Researchers commonly identify these factors by examining relationships between specific variables and the focal behaviors being investigated. Variables with the strongest relationships to the focal behavior are then assumed to be the most influential determinants of that behavior, and therefore often become the targets for change in a behavioral change intervention. In the current proposal, multiple methods are used to compare the effectiveness of two theoretical frameworks for identifying influential motivational factors. Assessing the relative influence of all factors and sets of factors for driving behavior should clarify which framework and methodology is the most promising for identifying effective change targets. Results indicated each methodology adequately predicted the three focal behaviors examined. However, the reasons theory approach was superior for predicting factor influence ratings compared to the TpB approach. While common method variance contamination had minimal impact on the results or conclusions derived from the present study's findings, there were substantial differences in conclusions depending on the questionnaire design used to collect the data. Examples of applied uses of the present study are discussed.

Corrosion mechanisms for metal alloy waste forms: experiment and theory Level 4 Milestone M4FT-14LA0804024 Fuel Cycle Research & Development

Energy Technology Data Exchange (ETDEWEB)

Liu, Xiang-Yang [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Taylor, Christopher D. [The Ohio State Univ., Columbus, OH (United States). Fontana Corrosion Center; Kim, Eunja [Univ. of Nevada, Las Vegas, NV (United States); Goff, George Scott [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Kolman, David Gary [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

2014-07-31

This document meets Level 4 Milestone: Corrosion mechanisms for metal alloy waste forms - experiment and theory. A multiphysics model is introduces that will provide the framework for the quantitative prediction of corrosion rates of metallic waste forms incorporating the fission product Tc. The model requires a knowledge of the properties of not only the metallic waste form, but also the passive oxide films that will be generated on the waste form, and the chemistry of the metal/oxide and oxide/environment interfaces. in collaboration with experimental work, the focus of this work is on obtaining these properties from fundamental atomistic models. herein we describe the overall multiphysics model, which is based on MacDonald's point-defect model for passivity. We then present the results of detailed electronic-structure calculations for the determination of the compatibility and properties of Tc when incorporated into intermetallic oxide phases. This work is relevant to the formation of multi-component oxides on metal surfaces that will incorporate Tc, and provide a kinetic barrier to corrosion (i.e. the release of Tc to the environment). Atomistic models that build upon the electronic structure calculations are then described using the modified embedded atom method to simulate metallic dissolution, and Buckingham potentials to perform classical molecular dynamics and statics simulations of the technetium (and, later, iron-technetium) oxide phases. Electrochemical methods were then applied to provide some benchmark information of the corrosion and electrochemical properties of Technetium metal. The results indicate that published information on Tc passivity is not complete and that further investigation is warranted.

Molecular and ionic mimicry and the transport of toxic metals

Science.gov (United States)

Bridges, Christy C.; Zalups, Rudolfs K.

2008-01-01

Despite many scientific advances, human exposure to, and intoxication by, toxic metal species continues to occur. Surprisingly, little is understood about the mechanisms by which certain metals and metal-containing species gain entry into target cells. Since there do not appear to be transporters designed specifically for the entry of most toxic metal species into mammalian cells, it has been postulated that some of these metals gain entry into target cells, through the mechanisms of ionic and/or molecular mimicry, at the site of transporters of essential elements and/or molecules. The primary purpose of this review is to discuss the transport of selective toxic metals in target organs and provide evidence supporting a role of ionic and/or molecular mimicry. In the context of this review, molecular mimicry refers to the ability of a metal ion to bond to an endogenous organic molecule to form an organic metal species that acts as a functional or structural mimic of essential molecules at the sites of transporters of those molecules. Ionic mimicry refers to the ability of a cationic form of a toxic metal to mimic an essential element or cationic species of an element at the site of a transporter of that element. Molecular and ionic mimics can also be sub-classified as structural or functional mimics. This review will present the established and putative roles of molecular and ionic mimicry in the transport of mercury, cadmium, lead, arsenic, selenium, and selected oxyanions in target organs and tissues. PMID:15845419

Molecular and ionic mimicry and the transport of toxic metals

International Nuclear Information System (INIS)

Bridges, Christy C.; Zalups, Rudolfs K.

2005-01-01

Despite many scientific advances, human exposure to, and intoxication by, toxic metal species continues to occur. Surprisingly, little is understood about the mechanisms by which certain metals and metal-containing species gain entry into target cells. Since there do not appear to be transporters designed specifically for the entry of most toxic metal species into mammalian cells, it has been postulated that some of these metals gain entry into target cells, through the mechanisms of ionic and/or molecular mimicry, at the site of transporters of essential elements and/or molecules. The primary purpose of this review is to discuss the transport of selective toxic metals in target organs and provide evidence supporting a role of ionic and/or molecular mimicry. In the context of this review, molecular mimicry refers to the ability of a metal ion to bond to an endogenous organic molecule to form an organic metal species that acts as a functional or structural mimic of essential molecules at the sites of transporters of those molecules. Ionic mimicry refers to the ability of a cationic form of a toxic metal to mimic an essential element or cationic species of an element at the site of a transporter of that element. Molecular and ionic mimics can also be sub-classified as structural or functional mimics. This review will present the established and putative roles of molecular and ionic mimicry in the transport of mercury, cadmium, lead, arsenic, selenium, and selected oxyanions in target organs and tissues

Radiochemical aspects of liquid mercury spallation targets

CERN Document Server

Neuhausen, Joerg; Eichler, Bernd; Eller, Martin; Horn, Susanne; Schumann, Dorothea; Stora, Thierry

2012-01-01

Liquid metal spallation targets using mercury as target material are used in state-of-the-art high power pulsed neutron sources that have been constructed in the USA and Japan within the last decade. Similar target concepts were also proposed for next generation ISOL, beta-beam and neutrino facilities. A large amount of radioactivity will be induced in the liquid metal during operation caused by the interaction of the target material with the intense proton beam. This radioactivity - carried by a wide range of radioisotopes of all the elements of the periodic table from hydrogen up to thallium - must be considered for the assessment of safe operation and maintenance procedures as well as for a final disposal of the used target material and components. This report presents an overview on chemical investigations performed in our laboratory that deal with the behavior of radionuclides in proton irradiated mercury samples. The solubility of elements in mercury was calculated using thermodynamical data obtained by...

Prediction of half-metallic properties in TlCrS{sub 2} and TlCrSe{sub 2} based on density functional theory

Energy Technology Data Exchange (ETDEWEB)

Hashimzade, F.M.; Huseinova, D.A. [Institute of Physics, National Academy of Sciences of Azerbaijan, AZ 1143 Baku (Azerbaijan); Jahangirli, Z.A. [Institute of Physics, National Academy of Sciences of Azerbaijan, AZ 1143 Baku (Azerbaijan); Institute of Radiation Problems, National Academy of Sciences of Azerbaijan, AZ 1143 Baku (Azerbaijan); Mehdiyev, B.H., E-mail: bachschi@yahoo.de [Institute of Physics, National Academy of Sciences of Azerbaijan, AZ 1143 Baku (Azerbaijan)

2017-08-01

Highlights: • Half-metallic properties of TlCrS2, TlCrSe2 and hypothetical TlCrSSe have been investigated by first-principles all-electron full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method based on density functional theory (DFT). • Total magnetic moment keeps its integer value on a relatively wide range of changes in volume (−10% ÷ 10%) for TlCrS2 and TlCrSSe, while total magnetic moment TlCrSe2 decreases with increasing volume, approaching to integer value 3 μB. • The states at the Fermi level in the case of spin-up channel consist of a hybridization of p-states of the atom S(Se) with d-states of Cr. - Abstract: Half-metallic properties of TlCrS{sub 2}, TlCrSe{sub 2} and hypothetical TlCrSSe have been investigated by first-principles all-electron full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method based on density functional theory (DFT). The results of calculations show that TlCrS{sub 2} and TlCrSSe are half-metals with energy gap (E{sub g}) ∼0.12 eV for spin-down channel. Strong hybridization of p-state of chalchogen and d-state of Cr leads to bonding and antibonding states and subsequently to the appearance of a gap in spin-down channel of TlCrS{sub 2} and TlCrSSe. In the case of TlCrSe{sub 2}, there is a partial hybridization and p-state is partially present in the DOS at Fermi level making this compound nearly half-metallic. The present calculations revealed that total magnetic moment keeps its integer value on a relatively wide range of changes in volume (−10% ÷ 10%) for TlCrS{sub 2} and TlCrSSe, while total magnetic moment of TlCrSe{sub 2} decreases with increasing volume approaching to integer value 3 μB.

Metal/graphite - composites in fusion engineering

International Nuclear Information System (INIS)

Staffler, R.; Kneringer, G.; Kny, E.; Reheis, N.

1989-01-01

Metal/graphite composites have been well known in medical industry for many years. X-ray tubes used in modern radiography, particularly in computerized tomography are equipped with rotating targets able to absorb a maximum of heat in a given time. Modern rotating targets consist of a refractory metal/graphite composite. Today the use of graphite as a plasma facing material is one predominant concept in fusion engineering. Depending on the thermal load, the graphite components have to be directly cooled (i.e. divertor plates) or inertially cooled (i.e. firstwall tiles). In case of direct cooling a metallurgical joining such as high temperature brazing between graphite and a metallic cooling structure shows the most promising results /1/. Inertially cooled graphite tiles have to be joined to a metallic backing plate in order to get a stable attachment to the supporting structure. The main requirements on the metallic partner of a metal/graphite composite used in the first wall area are: high melting point, high thermal strength, high thermal conductivity, low vapor pressure and a thermal expansion matching that of graphite. These properties are typical for the refractory metals such as molybdenum, tungsten and their alloys. 4 refs., 13 figs., 1 tab

Tunable all-optical plasmonic rectifier in nanoscale metal-insulator-metal waveguides.

Science.gov (United States)

Xu, Yi; Wang, Xiaomeng; Deng, Haidong; Guo, Kangxian

2014-10-15

We propose a tunable all-optical plasmonic rectifier based on the nonlinear Fano resonance in a metal-insulator-metal plasmonic waveguide and cavities coupling system. We develop a theoretical model based on the temporal coupled-mode theory to study the device physics of the nanoscale rectifier. We further demonstrate via the finite difference time domain numerical experiment that our idea can be realized in a plasmonic system with an ultracompact size of ~120×800  nm². The tunable plasmonic rectifier could facilitate the all-optical signal processing in nanoscale.

[Non-empirical interatomic potentials for transition metals

International Nuclear Information System (INIS)

1993-01-01

The report is divided into the following sections: potential-energy functions for d-band metals, potential-energy functions for aluminides and quasicrystals, electronic structure of complex structures and quasicrystals, potential-energy functions in transition-metal oxides, applications to defect structure and mechanical properties, and basic theory of interatomic potentials

Engineering metal-binding sites of bacterial CusF to enhance Zn/Cd accumulation and resistance by subcellular targeting

International Nuclear Information System (INIS)

Yu, Pengli; Yuan, Jinhong; Zhang, Hui; Deng, Xin; Ma, Mi; Zhang, Haiyan

2016-01-01

Highlights: • mCusF is specifically targeted to different subcellular compartments in Arabidopsis. • Plants expressing vacuole-targeted mCusF exhibit strongest Zn resistance. • All transgenic lines accumulate more Zn under Zn exposure. • All transgenic lines enhance root-to-shoot translocation of Cd. • Metal homeostasis is improved in mCusF plants under Cd exposure. - Abstract: The periplasmic protein CusF acts as a metallochaperone to mediate Cu resistance in Escherichia coli. CusF does not contain cysteine residues and barely binds to divalent cations. Here, we addressed effects of cysteine-substitution mutant (named as mCusF) of CusF on zinc/cadmium (Zn/Cd) accumulation and resistance. We targeted mCusF to different subcellular compartments in Arabidopsis. We found that plants expressing vacuole-targeted mCusF were more resistant to excess Zn than WT and plants with cell wall-targeted or cytoplasmic mCusF. Under long-term exposure to excess Zn, all transgenic lines accumulated more Zn (up to 2.3-fold) in shoots than the untransformed plants. Importantly, plants with cytoplasmic mCusF showed higher efficiency of Zn translocation from root to shoot than plants with secretory pathway-targeted-mCusF. Furthermore, the transgenic lines exhibited enhanced resistance to Cd and significant increase in root-to-shoot Cd translocation. We also found all transgenic plants greatly improved manganese (Mn) and iron (Fe) homeostasis under Cd exposure. Our results demonstrate heterologous expression of mCusF could be used to engineer a new phytoremediation strategy for Zn/Cd and our finding also deepen our insights into mechanistic basis for relieving Cd toxicity in plants through proper root/shoot partitioning mechanism and homeostatic accumulation of Mn and Fe.

Engineering metal-binding sites of bacterial CusF to enhance Zn/Cd accumulation and resistance by subcellular targeting

Energy Technology Data Exchange (ETDEWEB)

Yu, Pengli; Yuan, Jinhong [Key Laboratory of Plant Resources, Institute of Botany, Chinese Academy of Sciences, Beijing 100093 (China); Zhang, Hui [Key Laboratory of Plant Molecular Physiology, Institute of Botany, Chinese Academy of Sciences, Beijing 100093 (China); Deng, Xin [Department of Chemistry and Institute for Biophysical Dynamics, The University of Chicago, Chicago, IL 60637 (United States); Ma, Mi [Key Laboratory of Plant Resources, Institute of Botany, Chinese Academy of Sciences, Beijing 100093 (China); Zhang, Haiyan, E-mail: hyz@ibcas.ac.cn [Key Laboratory of Plant Resources, Institute of Botany, Chinese Academy of Sciences, Beijing 100093 (China)

2016-01-25

Highlights: • mCusF is specifically targeted to different subcellular compartments in Arabidopsis. • Plants expressing vacuole-targeted mCusF exhibit strongest Zn resistance. • All transgenic lines accumulate more Zn under Zn exposure. • All transgenic lines enhance root-to-shoot translocation of Cd. • Metal homeostasis is improved in mCusF plants under Cd exposure. - Abstract: The periplasmic protein CusF acts as a metallochaperone to mediate Cu resistance in Escherichia coli. CusF does not contain cysteine residues and barely binds to divalent cations. Here, we addressed effects of cysteine-substitution mutant (named as mCusF) of CusF on zinc/cadmium (Zn/Cd) accumulation and resistance. We targeted mCusF to different subcellular compartments in Arabidopsis. We found that plants expressing vacuole-targeted mCusF were more resistant to excess Zn than WT and plants with cell wall-targeted or cytoplasmic mCusF. Under long-term exposure to excess Zn, all transgenic lines accumulated more Zn (up to 2.3-fold) in shoots than the untransformed plants. Importantly, plants with cytoplasmic mCusF showed higher efficiency of Zn translocation from root to shoot than plants with secretory pathway-targeted-mCusF. Furthermore, the transgenic lines exhibited enhanced resistance to Cd and significant increase in root-to-shoot Cd translocation. We also found all transgenic plants greatly improved manganese (Mn) and iron (Fe) homeostasis under Cd exposure. Our results demonstrate heterologous expression of mCusF could be used to engineer a new phytoremediation strategy for Zn/Cd and our finding also deepen our insights into mechanistic basis for relieving Cd toxicity in plants through proper root/shoot partitioning mechanism and homeostatic accumulation of Mn and Fe.

DFT study on metal-mediated uracil base pair complexes

Directory of Open Access Journals (Sweden)

Ayhan Üngördü

2017-11-01

Full Text Available The most stable of metal-mediated uracil base pair complexes were determined. Method was used density functional theory, B3LYP. The calculations of systems containing C, H, N, O were described by 6-311++G(d,p and cc-PVTZ basis sets and LANL2DZ and SDD basis sets was used for transition metals. Then Egap values of complexes were calculated and the electrical conductivity of the complexes for single nanowires was studied by band theory. Metal-mediated uracil base pair complexes which will be used as conductive wires in nanotechnology were predicted. In nanoworld, this study is expected to show a way for practical applications.

Preliminary investigation of solid target geometry

Energy Technology Data Exchange (ETDEWEB)

Haga, Katsuhiro; Kaminaga, Masanori; Hino, Ryutaro; Takada, Hiroshi [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment; Shafiqul, I.M.; Tsuji, Nobumasa; Okamoto, Hutoshi; Kumasaka, Katsuyuki; Hayashi, Katsumi

1997-11-01

In this report, we introduce the developing plan for a solid metal target structure. Supposing tantalum as the target material, the temperature distribution and the maximum thermal stress in a tantalum plate of a solid metal target was evaluated under a water cooling condition, using the heat generation rate calculated with the JAERI`s neutron transport code. The calculation results showed that the water velocity was higher than 10 m/s in order to cool the 3mm-thick target plate down to 200degC when the target surface was smooth and heat transfer rate was calculated with the Dittus-Boelter equation. In this case, the maximum thermal stress is 50 MPa at the target plate surface. The coolant water flow distribution in a target vessel was also evaluated for ISIS-type flow channels and the parallel flow channels. In the ISIS-type flow channels, at least 25mm height of the coolant plenum is needed for a uniform flow distribution. The maximum flow velocity difference between the flow gaps in the parallel flow channels was 30%. A heat transfer augmentation experiment was conducted using ribbed-surface flow channel. The heat transfer rate was confirmed to increase up to twice the value of that for a smooth surface. (author)

Radiation blistering in metals and alloys

International Nuclear Information System (INIS)

Das, S.K.; Kaminsky, M.

1975-01-01

Radiation blistering in solids has been identified as a process leading to damage and erosion of irradiated surfaces. Some of the major parameters governing the blistering process in metals and some metallic alloys are the type of projectile and its energy, total dose, dose rate, target temperature, channeling condition of the projectile, orientation of the irradiated surface plane, and target material and its microstructure. Experimental results and models proposed for blister formation and rupture are reviewed. The blistering phenomenon is important as an erosion process in applications such as fusion reactor technology (plasma-wall interactions) and accelerator technology (erosion of components and targets). A description of methods for the reduction of surface erosion caused by blistering is included

Relations of secondary electron emission to microdosimetry and applications to two-target theory

International Nuclear Information System (INIS)

Forsberg, B.J.; Burlin, T.E.

1978-01-01

Secondary electron emission has been suggested as a phenomenon that offers considerable potential for microdosimetric studies (Burlin, 1973). This potential is examined further through a theoretical study. Previous work on the stochastic nature of secondary electron emission is reviewed and in particular a Monte Carlo programme of McDonald, Lamki and Delaney (1971, 1973) is developed. Lineal energy distributions are presented for tissue equivalent volumes of about 5nm in three materials for different electron energies. The dose mean of lineal energy and the frequency mean of lineal energy are calculated and these results for volumes with linear dimension of a few nanometers are compared with results of Bengtsson and Lindborg (1974), Braby and Ellett (1971) and Dvorak (1975). Several authors have suggested that some radiobiological effects may result from energy deposition in two different targets. An experimental investigation using proportional counter measurements to simulate two-target theory has been reported. In this paper an alternative technique to twin-proportional counter measurements, based on the secondary electron emission from the two sides of a thin foil is discussed. The extended version of the programme calculates the coincident P(nsub(i),nsub(e)) distribution, that is the number of secondary electrons pair (nsub(i), nsub(e)) is recorded, where nsub(i) is the number of secondary electrons leaving the incident side and nsub(e) is leaving the exit side of the foil simultaneously

Tunneling Conductance in Ferromagnetic Metal/Normal Metal/Spin-Singlet -Wave Ferromagnetic Superconductor Junctions

Directory of Open Access Journals (Sweden)

Hamidreza Emamipour

2013-01-01

Full Text Available In the framework of scattering theory, we study the tunneling conductance in a system including two junctions, ferromagnetic metal/normal metal/ferromagnetic superconductor, where ferromagnetic superconductor is in spin-singlet -wave pairing state. The non-magnetic normal metal is placed in the intermediate layer with the thickness ( which varies from 1 nm to 10000 nm. The interesting result which we have found is the existence of oscillations in conductance curves. The period of oscillations is independent of FS and FN exchange field while it depends on . The obtained results can serve as a useful tool to determine the kind of pairing symmetry in ferromagnetic superconductors.

SU-F-T-443: Quantification of Dosimetric Effects of Dental Metallic Implant On VMAT Plans

Energy Technology Data Exchange (ETDEWEB)

Lin, C; Jiang, W [East Carolina University, Greenville, NC (United States); Feng, Y [East Carolina University (United States); Huang, Z [East Carolina University, Greenville, North Carolina (United States)

2016-06-15

Purpose: To evaluate the dosimetric impact of metallic implant that correlates with the size of targets and metallic implants and distance in between on volumetric-modulated arc therapy (VMAT) plans for head and neck (H&N) cancer patients with dental metallic implant. Methods: CT images of H&N cancer patients with dental metallic implant were used. Target volumes with different sizes and locations were contoured. Metal artifact regions excluding surrounding critical organs were outlined and assigned with CT numbers close to water (0HU). VMAT plans with half-arc, one-full-arc and two-full-arcs were constructed and same plans were applied to structure sets with and without CT number assignment of metal artifact regions and compared. D95% was utilized to investigate PTV dose coverage and SNC Patient− Software was used for the analysis of dose distribution difference slice by slice. Results: For different targets sizes, variation of PTV dose coverage (Delta-D95%) with and without CT number replacement reduced with larger target volume for all half-arc, one-arc and two-arc VMAT plans even though there were no clinically significant differences. Additionally, there were no significant variations of the maximum percent difference (max.%diff) of dose distribution. With regard to the target location, Delta-D95% and max. %diff dropped with increasing distance between target and metallic implant. Furthermore, half-arc plans showed greater impact than one-arc plans, and two-arc plans had smallest influence for PTV dose coverage and dose distribution. Conclusion: The target size has less correlation of doseimetric impact than the target location relative to metallic implants. Plans with more arcs alleviate the dosimetric effect of metal artifact because of less contribution to the target dose from beams going through the regions with metallic artifacts. Incorrect CT number causes inaccurate dose distribution, therefore appropriately overwriting metallic artifact regions with

SU-F-T-443: Quantification of Dosimetric Effects of Dental Metallic Implant On VMAT Plans

International Nuclear Information System (INIS)

Lin, C; Jiang, W; Feng, Y; Huang, Z

2016-01-01

Purpose: To evaluate the dosimetric impact of metallic implant that correlates with the size of targets and metallic implants and distance in between on volumetric-modulated arc therapy (VMAT) plans for head and neck (H&N) cancer patients with dental metallic implant. Methods: CT images of H&N cancer patients with dental metallic implant were used. Target volumes with different sizes and locations were contoured. Metal artifact regions excluding surrounding critical organs were outlined and assigned with CT numbers close to water (0HU). VMAT plans with half-arc, one-full-arc and two-full-arcs were constructed and same plans were applied to structure sets with and without CT number assignment of metal artifact regions and compared. D95% was utilized to investigate PTV dose coverage and SNC Patient− Software was used for the analysis of dose distribution difference slice by slice. Results: For different targets sizes, variation of PTV dose coverage (Delta_D95%) with and without CT number replacement reduced with larger target volume for all half-arc, one-arc and two-arc VMAT plans even though there were no clinically significant differences. Additionally, there were no significant variations of the maximum percent difference (max.%diff) of dose distribution. With regard to the target location, Delta_D95% and max. %diff dropped with increasing distance between target and metallic implant. Furthermore, half-arc plans showed greater impact than one-arc plans, and two-arc plans had smallest influence for PTV dose coverage and dose distribution. Conclusion: The target size has less correlation of doseimetric impact than the target location relative to metallic implants. Plans with more arcs alleviate the dosimetric effect of metal artifact because of less contribution to the target dose from beams going through the regions with metallic artifacts. Incorrect CT number causes inaccurate dose distribution, therefore appropriately overwriting metallic artifact regions with

Phonon scattering in metallic glasses

International Nuclear Information System (INIS)

Black, J.L.

1979-01-01

The purpose of this article is to review some recent theoretical and experimental developments in the study of metallic glasses at temperatures near or below 1K. In this temperature regime, it appears that practically all glasses, whether metallic or insulating, behave in a similar fashion. The fact that such similarities occur, despite substantial structural differences between metallic and insulating glasses, constitutes a major theoretical challenge. This challenge, however, is not directly addressed in what follows. Instead, the evidence for universal behavior and the theory which is necessary to understand this evidence are emphasized. It turns out that most of this evidence involves a comparison of phonon scattering in metallic glasses with its counterpart in insulating glasses

Review of thermodinamic and mechanical properties of hydrogen-transition metal systems

International Nuclear Information System (INIS)

Mathias, H.; Katz, Y.

1978-04-01

A large body of fundamental and empirical knowledge has been acquired during many years of research concerning the interactions between hydrogen and metals, the location of hydrogen in metal structures, its mobility in metals and its influence on mechanical properties of metals. Much progress has been made in the understanding of related phenomena, and various theories have been proposed, but considerable disagreement still exist about basic mechanisms involved. The growing interest in these subjects and their important role in science and technology are well documented by many reviews and symposia. A general survey of these topics with reference to experimental results and theories related to thermodynamic and mechanical properties of hydrogen-transition metal systems, such as H-Pd, H-Ti, H-Fe etc. is given in the present review. Special emphasis is given to hydrogen embrittlement of metals

Nanoporous, Metal Carbide, Surface Diffusion Membranes for High Temperature Hydrogen Separations

Energy Technology Data Exchange (ETDEWEB)

Way, J. Douglas [Colorado School of Mines, Golden, CO (United States). Dept. of Chemical and Biological Engineering; Wolden, Colin A. [Colorado School of Mines, Golden, CO (United States)

2013-09-30

Colorado School of Mines (CSM) developed high temperature, hydrogen permeable membranes that contain no platinum group metals with the goal of separating hydrogen from gas mixtures representative of gasification of carbon feedstocks such as coal or biomass in order to meet DOE NETL 2015 hydrogen membrane performance targets. We employed a dual synthesis strategy centered on transition metal carbides. In the first approach, novel, high temperature, surface diffusion membranes based on nanoporous Mo₂C were fabricated on ceramic supports. These were produced in a two step process that consisted of molybdenum oxide deposition followed by thermal carburization. Our best Mo₂C surface diffusion membrane achieved a pure hydrogen flux of 367 SCFH/ft² at a feed pressure of only 20 psig. The highest H₂/N₂ selectivity obtained with this approach was 4.9. A transport model using “dusty gas” theory was derived to describe the hydrogen transport in the Mo₂C coated, surface diffusion membranes. The second class of membranes developed were dense metal foils of BCC metals such as vanadium coated with thin (< 60 nm) Mo₂C catalyst layers. We have fabricated a Mo₂C/V composite membrane that in pure gas testing delivered a H₂ flux of 238 SCFH/ft² at 600 °C and 100 psig, with no detectable He permeance. This exceeds the 2010 DOE Target flux. This flux is 2.8 times that of pure Pd at the same membrane thickness and test conditions and over 79% of the 2015 flux target. In mixed gas testing we achieved a permeate purity of ≥99.99%, satisfying the permeate purity milestone, but the hydrogen permeance was low, ~0.2 SCFH/ft².psi. However, during testing of a Mo₂C coated Pd alloy membrane with DOE 1 feed gas mixture a hydrogen permeance of >2 SCFH/ft².psi was obtained which was stable during the entire test, meeting the permeance associated with

Do People Use Their Implicit Theories of Creativity as General Theories?

Science.gov (United States)

Lee, Hong; Kim, Jungsik; Ryu, Yeonjae; Song, Seokjong

2015-01-01

This study examines whether people use the general implicit theories of creativity or not when applying them to themselves and others. On the basis of the actor-observer asymmetry theory, the authors propose that conception of creativity would be differently constructed depending on the targets of attention: general, self, and other. Three studies…

Density-functional formulation of the generalized pseudopotential theory. III. Transition-metal interatomic potentials

Science.gov (United States)

Moriarty, John A.

1988-08-01

The first-principles, density-functional version of the generalized pseudopotential theory (GPT) developed in papers I and II of this series [Phys. Rev. B 16, 2537 (1977); 26, 1754 (1982)] for empty- and filled-d-band metals is here extended to pure transition metals with partially filled d bands. The present focus is on a rigorous, real-space expansion of the bulk total energy in terms of widely transferable, structure-independent interatomic potentials, including both central-force pair interactions and angular-force triplet and quadruplet interactions. To accomplish this expansion, a specialized set of starting equations is derived from the basic local-density formalism for a pure metal, including refined expansions for the exchange-correlation terms and a simplified yet accurate representation of the cohesive energy. The parent pseudo-Green's-function formalism of the GPT is then used to develop these equations in a plane-wave, localized-d-state basis. In this basis, the cohesive energy divides quite naturally into a large volume component and a smaller structural component. The volume component,which includes all one-ion intra-atomic energy contributions, already gives a good description of the cohesion in lowest order. The structural component is expanded in terms of weak interatomic matrix elements and gives rise to a multi-ion series which establishes the interatomic potentials. Special attention is focused on the dominant d-electron contributions to this series and complete formal results for the two-ion, three-ion, and four-ion d-state potentials (vd2, vd3, and vd4) are derived. In addition, a simplified model is used to demonstrate that while vd3 can be of comparable importance to vd2, vd4 is inherently small and the series is rapidly convergent beyond three-ion interactions. Analytic model forms are also derived for vd2 and vd3 in the case of canonical d bands. In this limit, vd2 is purely attractive and varies with interatomic distance as r-10, while

Concentrations of Selected Metals In Some Ready-To-Eat-Foods Consumed in Southern Nigeria: Estimation of Dietary Intakes and Target Hazard Quotients

Directory of Open Access Journals (Sweden)

Chukwujindu Maxwell Iwegbue

2013-12-01

Full Text Available Concentrations of selected metals (Cu, Cd, Ni, Pb, Mn, Fe, Zn, Cr and Co in some ready-to-eat-foods consumed in Nigeria were investigated with a view providing information on the risk associated with the consumption of these products. The concentrations of metals (mg.kg-1 in these ready-to-eat-foods are in the ranges of 2.4 – 5.2 for Cu; 0.1– 0.8 for Cd; 0.7 – 4.0 for Ni; 8.1 – 53.7 for Fe; 8.9 – 20.0 for Zn; 0.1 – 3.8 for Pb; 5.1 – 14.4 for Mn; 0.83 – 21.4 for Cr and 0.20 – 1.32 for Co. The concentrations and estimated intakes of Cd, Ni and Pb in some of these food types exceeded the permissible limits and tolerable daily intake respectively. The target hazard quotients (THQ for the individual metals indicate levels of concern for Ni, Cd, and Co in some of the ready-to-eat-foods. The combined THQ values for the metals in the examined samples ranged from 1.7 to 10 with significant contributions from Cd, Ni and Co.

Hydrodynamic theory for quantum plasmonics: Linear-response dynamics of the inhomogeneous electron gas

DEFF Research Database (Denmark)

Yan, Wei

2015-01-01

We investigate the hydrodynamic theory of metals, offering systematic studies of the linear-response dynamics for an inhomogeneous electron gas. We include the quantum functional terms of the Thomas-Fermi kinetic energy, the von Weizsa¨cker kinetic energy, and the exchange-correlation Coulomb...... energies under the local density approximation. The advantages, limitations, and possible improvements of the hydrodynamic theory are transparently demonstrated. The roles of various parameters in the theory are identified. We anticipate that the hydrodynamic theory can be applied to investigate the linear...... response of complex metallic nanostructures, including quantum effects, by adjusting theory parameters appropriately....

Strain gradient plasticity effects in whisker-reinforced metals

DEFF Research Database (Denmark)

Niordson, Christian Frithiof

2002-01-01

A metal reinforced by fibers in the micron range is studied using the strain gradient plasticity theory of Fleck and Hutchinson (2001). Cell-model analyzes are used to study the influence of the material length parameters numerically. Different higher order boundary conditions are considered...... at the fiber-matrix interface. The results are presented as overall stress-strain curves for the whisker-reinforced metal, and also contour plots of effective plastic strain are shown. The strain gradient plasticity theory predicts a significant stiffening effect when compared to conventional models...

Versatile high current metal ion implantation facility

International Nuclear Information System (INIS)

Brown, I.G.; Dickinson, M.R.; Galvin, J.E.; Godechot, X.; MacGill, R.A.

1992-01-01

A metal ion implantation facility has been developed with which high current beams of practically all the solid metals of the periodic table can be produced. A multicathode, broad-beam, metal vapor vacuum arc ion source is used to produce repetitively pulsed metal ion beams at an extraction voltage of up to 100 kV, corresponding to an ion energy of up to several hundred kiloelectronvolts because of the ion charge state multiplicity, and with a beam current of up to several amps peak pulsed and several tens of milliamps time averaged delivered onto a downstream target. Implantation is done in a broad-beam mode, with a direct line of sight from ion source to target. Here we summarize some of the features of the ion source and the implantation facility that has been built up around it. (orig)

Information theory and rate distortion theory for communications and compression

CERN Document Server

Gibson, Jerry

2013-01-01

This book is very specifically targeted to problems in communications and compression by providing the fundamental principles and results in information theory and rate distortion theory for these applications and presenting methods that have proved and will prove useful in analyzing and designing real systems. The chapters contain treatments of entropy, mutual information, lossless source coding, channel capacity, and rate distortion theory; however, it is the selection, ordering, and presentation of the topics within these broad categories that is unique to this concise book. While the cover

‘… a metal conducts and a non-metal doesn't’

Science.gov (United States)

Edwards, P. P.; Lodge, M. T. J.; Hensel, F.; Redmer, R.

2010-01-01

In a letter to one of the authors, Sir Nevill Mott, then in his tenth decade, highlighted the fact that the statement ‘… a metal conducts, and a non-metal doesn’t’ can be true only at the absolute zero of temperature, T=0 K. But, of course, experimental studies of metals, non-metals and, indeed, the electronic and thermodynamic transition between these canonical states of matter must always occur above T=0 K, and, in many important cases, for temperatures far above the absolute zero. Here, we review the issues—theoretical and experimental—attendant on studies of the metal to non-metal transition in doped semiconductors at temperatures close to absolute zero (T=0.03 K) and fluid chemical elements at temperatures far above absolute zero (T>1000 K). We attempt to illustrate Mott’s insights for delving into such complex phenomena and experimental systems, finding intuitively the dominant features of the science, and developing a coherent picture of the different competing electronic processes. A particular emphasis is placed on the idea of a ‘Mott metal to non-metal transition’ in the nominally metallic chemical elements rubidium, caesium and mercury, and the converse metallization transition in the nominally non-metal elements hydrogen and oxygen. We also review major innovations by D. A. Goldhammer (Goldhammer 1913 Dispersion und absorption des lichtes) and K. F. Herzfeld (Herzfeld 1927 Phys. Rev. 29, 701–705. (doi:10.1103/PhysRev.29.701)) in a pre-quantum theory description of the metal–non-metal transition, which emphasize the pivotal role of atomic properties in dictating the metallic or non-metallic status of the chemical elements of the periodic table under ambient and extreme conditions; a link with Pauling’s ‘metallic orbital’ is also established here. PMID:20123742

Density Functional Theory Calculations Revealing Metal-like Band Structures for Ultrathin Ge {111} and {211} Surface Layers.

Science.gov (United States)

Tan, Chih-Shan; Huang, Michael Hsuan-Yi

2018-05-21

To find out if germanium should also possess facet-dependent electrical conductivity properties, surface state density functional theory (DFT) calculations were performed on 1-6 layers of Ge (100), (110), (111), and (211) planes. Tunable Ge (100) and (110) planes always present the same semiconducting band structure with a band gap of 0.67 eV expected of bulk germanium. In contrast, 1, 2, 4, and 5 layers of Ge (111) and (211) plane models show metal-like band structures with continuous density of states (DOS) throughout the entire band. For 3 and 6 layers of Ge (111) and (211) plane models, the normal semiconducting band structure was obtained. The plane layers with metal-like band structures also show Ge-Ge bond length deviations and bond distortions, as well as significantly different 4s and 4p frontier orbital electron count and their relative percentages integrated over the valence and conduction bands from those of the semiconducting state. These differences should contribute to strikingly dissimilar band structures. The calculation results suggest observation of facet-dependent electrical conductivity properties of germanium materials, and transistors made of germanium may also need to consider the facet effects with shrinking dimensions approaching 3 nm. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Modelling of the plastic deformation and primary creep of metals coupled with DC in terms of the synthetic theory of irrecoverable deformation

Science.gov (United States)

Rusinko, Andrew; Varga, Peter

2018-04-01

The paper deals with modelling of the plastic and creep deformation of metals coupled with current. The passage of DC manifests itself in the increase in creep deformation and leads to primary creep time shortening. With plastic deformation, a short electric impulse results in the step-wise decrease of stress (stress-drop) on the stress-strain diagram. To catch these phenomena, we utilize the synthetic theory of recoverable deformation. The constitutive equation of this theory is supplemented by a term taking into account the intensity of DC. Further, we introduce DC intensity into the function governing transient creep. As a result, we predict the parameters of transient creep and calculate the stress-drop as a function of current intensity. The model results show good agreement with experimental data.

Effect of Metals, Metalloids and Metallic Nanoparticles on Microalgae Growth and Industrial Product Biosynthesis: A Review.

Science.gov (United States)

Miazek, Krystian; Iwanek, Waldemar; Remacle, Claire; Richel, Aurore; Goffin, Dorothee

2015-10-09

Microalgae are a source of numerous compounds that can be used in many branches of industry. Synthesis of such compounds in microalgal cells can be amplified under stress conditions. Exposure to various metals can be one of methods applied to induce cell stress and synthesis of target products in microalgae cultures. In this review, the potential of producing diverse biocompounds (pigments, lipids, exopolymers, peptides, phytohormones, arsenoorganics, nanoparticles) from microalgae cultures upon exposure to various metals, is evaluated. Additionally, different methods to alter microalgae response towards metals and metal stress are described. Finally, possibilities to sustain high growth rates and productivity of microalgal cultures in the presence of metals are discussed.

Magnetic Ground State Properties of Transition Metals

DEFF Research Database (Denmark)

Andersen, O. K.; Madsen, J.; Poulsen, U. K.

1977-01-01

We review a simple one-electron theory of the magnetic and cohesive properties of ferro- and nearly ferromagnetic transition metals at 0 K. The theory is based on the density functional formalism, it makes use of the local spin density and atomic sphere approximations and it may, with further app...

Multi-UAV joint target recognizing based on binocular vision theory

Directory of Open Access Journals (Sweden)

Yuan Zhang

2017-01-01

Full Text Available Target recognizing of unmanned aerial vehicle (UAV based on image processing take the advantage of 2D information containing in the image for identifying the target. Compare to single UAV with electrical optical tracking system (EOTS, multi-UAV with EOTS is able to take a group of image focused on the suspected target from multiple view point. Benefit from matching each couple of image in this group, points set constituted by matched feature points implicates the depth of each point. Coordinate of target feature points could be computing from depth of feature points. This depth information makes up a cloud of points and reconstructed an exclusive 3D model to recognizing system. Considering the target recognizing do not require precise target model, the cloud of feature points was regrouped into n subsets and reconstructed to a semi-3D model. Casting these subsets in a Cartesian coordinate and applying these projections in convolutional neural networks (CNN respectively, the integrated output of networks is the improved result of recognizing.

Computational Modeling of Ablation on an Irradiated Target

Science.gov (United States)

Mehmedagic, Igbal; Thangam, Siva

2017-11-01

Computational modeling of pulsed nanosecond laser interaction with an irradiated metallic target is presented. The model formulation involves ablation of the metallic target irradiated by pulsed high intensity laser at normal atmospheric conditions. Computational findings based on effective representation and prediction of the heat transfer, melting and vaporization of the targeting material as well as plume formation and expansion are presented along with its relevance for the development of protective shields. In this context, the available results for a representative irradiation from 1064 nm laser pulse is used to analyze various ablation mechanisms, variable thermo-physical and optical properties, plume expansion and surface geometry. Funded in part by U. S. Army ARDEC, Picatinny Arsenal, NJ.

Holographic duality: Stealing dimensions from metals

Science.gov (United States)

Zaanen, Jan

2013-10-01

Although electrically charged black holes seem remote from superconductors and strange metals in the laboratory, they might be intimately related by the holographic dualities discovered in string theory.

Electroluminescence Efficiency Enhancement using Metal Nanoparticles

National Research Council Canada - National Science Library

Soref, Richard A; Khurgin, J. B; Sun, G

2008-01-01

We apply the "effective mode volume" theory to evaluate enhancement of the electroluminescence efficiency of semiconductor emitters placed in the vicinity of isolated metal nanoparticles and their arrays...

New evidence for (0,2) target space duality

International Nuclear Information System (INIS)

Anderson, Lara B; Feng, He

2017-01-01

In the context of (0, 2) gauged linear sigma models, we explore chains of perturbatively dual heterotic string compactifications. The notion of target space duality originates in non-geometric phases and can be used to generate distinct GLSMs with shared geometric phases leading to apparently identical target space theories. To date, this duality has largely been studied at the level of counting states in the effective theories. We extend this analysis to the effective potential and loci of enhanced symmetry in dual theories. By engineering vector bundles with non-trivial constraints arising from slope-stability (i.e. D-terms) and holomorphy (i.e. F-terms) the detailed structure of the vacuum space of the dual theories can be explored. Our results give new evidence that GLSM target space duality may provide important hints towards a more complete understanding of (0, 2) string dualities. (paper)

Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials Using Force Field Calculations Based on Energy Decomposed Density Functional Theory.

Science.gov (United States)

Heinen, Jurn; Burtch, Nicholas C; Walton, Krista S; Fonseca Guerra, Célia; Dubbeldam, David

2016-12-12

For the design of adsorptive-separation units, knowledge is required of the multicomponent adsorption behavior. Ideal adsorbed solution theory (IAST) breaks down for olefin adsorption in open-metal site (OMS) materials due to non-ideal donor-acceptor interactions. Using a density-function-theory-based energy decomposition scheme, we develop a physically justifiable classical force field that incorporates the missing orbital interactions using an appropriate functional form. Our first-principles derived force field shows greatly improved quantitative agreement with the inflection points, initial uptake, saturation capacity, and enthalpies of adsorption obtained from our in-house adsorption experiments. While IAST fails to make accurate predictions, our improved force field model is able to correctly predict the multicomponent behavior. Our approach is also transferable to other OMS structures, allowing the accurate study of their separation performances for olefins/paraffins and further mixtures involving complex donor-acceptor interactions. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

The origin of magnetism in transition metal-doped ZrO2 thin films: Experiment and theory

KAUST Repository

Hong, Nguyenhoa

2013-10-04

We have investigated the magnetic properties of Fe/Co/Ni-doped ZrO 2 laser ablated thin films in comparison with the known results of Mn-doped ZrO2, which is thought to be a promising material for spintronics applications. It is found that doping with a transition metal can induce room temperature ferromagnetism in \\'fake\\' diamond. Theoretical analysis based on density functional theory confirms the experimental measurements, by revealing that the magnetic moments of Mn- and Ni-doped ZrO2 thin films are much larger than that of Fe- or Co-doped ZrO2 thin films. Most importantly, our calculations confirm that Mn- and Ni-doped ZrO2 show a ferromagnetic ground state in comparison to Co- and Fe-doped ZrO 2, which favor an antiferromagnetic ground state. © 2013 IOP Publishing Ltd.

Preparation of targets by a centrifugal method

International Nuclear Information System (INIS)

Richaud, J.P.

1979-01-01

For β and γ in-beam spectroscopy measurements, a centrifugal technique has been developed to produce targets of powdered isotopic materials. Plastic or metallic backings and suitable organic solutions are described. With this method, targets in the range 1-50 mg/cm 2 have been obtained. (orig.)

Pressure-driven insulator-metal transition in cubic phase UO2

Science.gov (United States)

Huang, Li; Wang, Yilin; Werner, Philipp

2017-09-01

Understanding the electronic properties of actinide oxides under pressure poses a great challenge for experimental and theoretical studies. Here, we investigate the electronic structure of cubic phase uranium dioxide at different volumes using a combination of density functional theory and dynamical mean-field theory. The ab initio calculations predict an orbital-selective insulator-metal transition at a moderate pressure of ∼45 GPa. At this pressure the uranium's 5f 5/2 state becomes metallic, while the 5f 7/2 state remains insulating up to about 60 GPa. In the metallic state, we observe a rapid decrease of the 5f occupation and total angular momentum with pressure. Simultaneously, the so-called “Zhang-Rice state”, which is of predominantly 5f 5/2 character, quickly disappears after the transition into the metallic phase.

Advances in the theory of radiation effects in metals and alloys

International Nuclear Information System (INIS)

Mansur, L.K.; Yoo, M.H.

1979-01-01

Recent advances in the theory of swelling are reviewed. These include the development of a cascade diffusion theory to treat quantitatively the local fluctuations in point defect concentrations, the incorporation of mobile helium into the rate theory, and the spatial variation in swelling during charged particle bombardment

Interaction of a laser beam with a target. Application to the fabrication of granular superconducting films

International Nuclear Information System (INIS)

Desserre, Jacques.

1974-01-01

The aim was to prepare a superconductor of high T(c). First are given the different simplified theories (BCS, Mac Millan) whereby the critical temperature of a superconductor can be calculated, with a view to its optimization. A material and a preparation technique were chosen on the basis of these theories. The method uses phenomena which occur during the interaction of a coherent pulsed light beam, emitted by a laser, with the surface of a metallic or nonmetallic target. Different theoretical models of this interaction are proposed. Special attention is paid to complex targets (alloys, compounds) and the construction of a model describing the vaporization of a compound is suggested. By a suitable choice of laser, based on the energy emission profile and the value of the energy supplied, congruent vaporization of the target is possible. The technique was applied to the preparation of thin layers by condensation onto a substrate of the vapor and the plasma emitted during the interaction. The deposits generally have the same structure as the bulk compound used as target while the atomic composition of the film may be slightly different. Thin layers of Ni 3 Mn, CdTe, ZnC, HfC were prepared in this way without treatment of the deposits after condensation. Simultaneous vaporization of the compound ReBe 22 in the bulk state gave filaments made up of small grains (20A), identical in composition with the target. The beryllium α phase (compact hexagonal) was identified but the electron diffraction study showed the existence of several other phases of unknown structure. The superconducting properties changed with time [fr

RIKEN 200 kV high current implanter for metal surface modification

International Nuclear Information System (INIS)

Iwaki, M.; Yoshida, K.; Sakudo, N.

1985-01-01

A high current, metal ion implanter was constructed in order to aid the formation of a new metastable surface alloy. This implanter, called a RIKEN 200 kV high current implanter, is a modified Lintott high current machine (Series III), which has the advantages of having its own microwave ion source and an extra target chamber. The microwave discharge ion source without a hot-filament has a comparatively long lifetime because the chloride ions and radicals in a plasma during discharge of metal chlorides might prevent metal to deposit on the inner walls of the discharge chamber by bombarding and chemically cleaning them. An extra target chamber for metal modification is able to control the surface composition by utilizing the sputtering effect of the ion beam during ion implantation. The use of this ion source and the extra target chamber is suggested to be suitable for the production of metallic ions and for the implantation into metals. The case study will be introduced for TI implantation into Fe. (orig.)

A computation model for the corrosion resistance of nanocrystalline zirconium metal

International Nuclear Information System (INIS)

Zhang Xiyan; Shi Minghua; Liu Nianfu; Wei Yiming; Li Cong; Qiu Shaoyu; Zhang Qiang; Zhang Pengcheng

2007-01-01

In this paper a computation model of corrosion rate-grain size of nanocrystalline and ultra-fine zirconium has been presented. The model is based on the Wagner's theory and the electron theory of solids. The conductivity, electronic mean free path and grain size of metal were considered. By this model, the corrosion rate of zirconium metal under different temperature was computed. The results show that the corrosion weight gain and rate constant of nanocrystalline zirconium is lower than that of zirconium with coarse grain size. And the corrosion rate constant and weight gain of nanocrystalline zirconium metal decrease with the decrease of grain size. So the refinement of grain size can remarkably improve the corrosion resistance of zirconium metal. (authors)

Super-Chern-Simons Theory as Superstring Theory

CERN Document Server

Grassi, P A

2004-01-01

Superstrings and topological strings with supermanifolds as target space play a central role in the recent developments in string theory. Nevertheless the rules for higher-genus computations are still unclear or guessed in analogy with bosonic and fermionic strings. Here we present a common geometrical setting to develop systematically the prescription for amplitude computations. The geometrical origin of these difficulties is the theory of integration of superforms. We provide a translation between the theory of supermanifolds and topological strings with supertarget space. We show how in this formulation one can naturally construct picture changing operators to be inserted in the correlation functions to soak up the zero modes of commuting ghost and we derive the amplitude prescriptions from the coupling with an extended topological gravity on the worldsheet. As an application we consider a simple model on R^(3|2) leading to super-Chern-Simons theory.

Nonmetal-metal transition in metal–molten-salt solutions

NARCIS (Netherlands)

Silvestrelli, P.-L.; Alavi, A.; Parrinello, M.; Frenkel, D.

1996-01-01

The method of ab initio molecular dynamics, based on finite-temperature density-functional theory, is used to study the nonmetal-metal transition in two different metal–molten-salt solutions, Kx(KCl)1-x and Nax(NaBr)1-x. As the excess metal concentration is increased the electronic density becomes

Local Chemical Reactivity of a Metal Alloy Surface

DEFF Research Database (Denmark)

Hammer, Bjørk; Scheffler, Matthias

1995-01-01

The chemical reactivity of a metal alloy surface is studied by density functional theory investigating the interaction of H2 with NiAl(110). The energy barrier for H2 dissociation is largely different over the Al and Ni sites without, however, reflecting the barriers over the single component metal...

From N=2 strings to M-theory

International Nuclear Information System (INIS)

Ketov, S.V.

1997-01-01

Taking the N=2 strings as the starting point, we discuss the equivalent self-dual field theories and analyze their symmetry structure in 2 + 2 dimensions. Restoring the full 'Lorentz' invariance in the target space necessarily leads to an extension of the N=2 string theory to a theory of 2 + 2 dimensional supermembranes propagating in 2 + 10 dimensional target space. The supermembrane requires maximal conformal supersymmetry in 2 + 2 dimensions, in the way advocated by Siegel, and it leads to the self-dual N=4 super-Yang-Mills theory and the self-dual N=8 (gauged) supergravity in 2+2 dimensions. The N=2 strings now appear on equal footing with the other string models as particular limits of the M-theory. (orig.)

Novel extractants with high selectivity for valuable metals in seawater. Calixarene derivatives

International Nuclear Information System (INIS)

Kakoi, Takahiko; Goto, Masahiro

1997-01-01

Seawater contains various valuable metals such as uranium and lithium. Therefore, attempts are being made to develop highly selective extractants which recognize target metal ions in reclaimed seawater. In this review, we have focused our study on the application of novel cyclic compound calixarene based extractants. A novel host compound calixarene, which is a cyclic compound connecting some phenol rings, is capable of forming several different extractant ring sizes and introducing various kinds of functional groups towards targeting of metal ions in seawater. Therefore, calixarene derivatives are capable of extracting valuable metals such as uranium, alkaline metals, heavy metals, rare earth metals and noble metals selectively by varying structural ring size and functional groups. The novel host compound calixarene has given promising results which line it up as a potential extractant for the separation of valuable metal ions in seawater. (author)

Effect of Metals, Metalloids and Metallic Nanoparticles on Microalgae Growth and Industrial Product Biosynthesis: A Review

Science.gov (United States)

Miazek, Krystian; Iwanek, Waldemar; Remacle, Claire; Richel, Aurore; Goffin, Dorothee

2015-01-01

Microalgae are a source of numerous compounds that can be used in many branches of industry. Synthesis of such compounds in microalgal cells can be amplified under stress conditions. Exposure to various metals can be one of methods applied to induce cell stress and synthesis of target products in microalgae cultures. In this review, the potential of producing diverse biocompounds (pigments, lipids, exopolymers, peptides, phytohormones, arsenoorganics, nanoparticles) from microalgae cultures upon exposure to various metals, is evaluated. Additionally, different methods to alter microalgae response towards metals and metal stress are described. Finally, possibilities to sustain high growth rates and productivity of microalgal cultures in the presence of metals are discussed. PMID:26473834

Effect of Metals, Metalloids and Metallic Nanoparticles on Microalgae Growth and Industrial Product Biosynthesis: A Review

Directory of Open Access Journals (Sweden)

Krystian Miazek

2015-10-01

Full Text Available Microalgae are a source of numerous compounds that can be used in many branches of industry. Synthesis of such compounds in microalgal cells can be amplified under stress conditions. Exposure to various metals can be one of methods applied to induce cell stress and synthesis of target products in microalgae cultures. In this review, the potential of producing diverse biocompounds (pigments, lipids, exopolymers, peptides, phytohormones, arsenoorganics, nanoparticles from microalgae cultures upon exposure to various metals, is evaluated. Additionally, different methods to alter microalgae response towards metals and metal stress are described. Finally, possibilities to sustain high growth rates and productivity of microalgal cultures in the presence of metals are discussed.

Stable singularities in string theory

International Nuclear Information System (INIS)

Aspinwall, P.S.; Morrison, D.R.; Gross, M.

1996-01-01

We study a topological obstruction of a very stringy nature concerned with deforming the target space of an N=2 non-linear σ-model. This target space has a singularity which may be smoothed away according to the conventional rules of geometry, but when one studies the associated conformal field theory one sees that such a deformation is not possible without a discontinuous change in some of the correlation functions. This obstruction appears to come from torsion in the homology of the target space (which is seen by deforming the theory by an irrelevant operator). We discuss the link between this phenomenon and orbifolds with discrete torsion as studied by Vafa and Witten. (orig.). With 3 figs

Microscopic Structure of Metal Whiskers

Science.gov (United States)

Borra, Vamsi; Georgiev, Daniel G.; Karpov, V. G.; Shvydka, Diana

2018-05-01

We present TEM images of the interior of metal whiskers (MWs) grown on electroplated Sn films. Along with earlier published information, our observations focus on a number of questions, such as, why MWs' diameters are in the micron range (significantly exceeding the typical nanosizes of nuclei in solids), why the diameters remain practically unchanged in the course of MW growth, what the nature of MW diameter stochasticity is, and what the origin of the well-known striation structure of MW side surfaces is. In an attempt to address such questions, we perform an in-depth study of MW structure at the nanoscale by detaching a MW from its original film, reducing its size to a thin slice by cutting its sides by a focused ion beam, and performing TEM on that structure. Also, we examine the root of the MW and Cu-Sn interface for the intermetallic compounds. Our TEM observations reveal a rich nontrivial morphology suggesting that MWs may consist of many side-by-side grown filaments. This structure appears to extend to the outside whisker surface and be the reason for the striation. In addition, we put forward a theory where nucleation of multiple thin metal needles results in micron-scale and larger MW diameters. This theory is developed in the average field approximation similar to the roughening transitions of metal surfaces. The theory also predicts MW nucleation barriers and other observed features.

Electroless or autocatalytic coating of microparticles for laser fusion targets

International Nuclear Information System (INIS)

Mayer, A.; Catlett, D.S.

1977-04-01

Use of a novel device for applying uniform metallic coatings to spherical microparticles is described. The apparatus deposits electroless metal coatings on hollow, thin-walled metal or sensitized nonmetallic micromandrels. The apparatus and process were developed for fabrication of microsphere pressure vessels for use as targets in laser-initiated fusion research

Target generated impurities present during the synthesis of FDG

International Nuclear Information System (INIS)

Henderson, D.J.; Barnes, R.K.; Fawdry, R.M.; Stimson, D.H.

1997-01-01

Full text: Target cells employed in the production of aqueous 18 F - are made from high purity silver. A target foil manufactured from Havar a high-strength non-magnetic alloy, is in contact with the target solution at the beam-strike end of the target cell. It has been postulated that metallic impurities, possibly leached from the target during proton bombardment, could hinder reactions of no carrier added (NCA) 18 F - , used in the synthesis of fluorodeoxyglucose (FDG). With the objective of increasing the radioactive yields of FDG, we have investigated the consistency of nuclear yields from the cyclotron targets and measured, using two different analytical methods, the levels and types of metal cation impurities in the 18 F- target solutions. Gamma-ray spectroscopy of decayed 18 F samples allowed the identification and quantification of radioimpurities. The second procedure involved the quantitative analysis of non-radioactive metallic impurities in both pre-bombardment and decayed samples by inductively coupled plasma atomic emission spectroscopy (ICP-AES). Nuclear yields consistently average mCi/μA 224 at saturation, approaching the theoretical yields of mCi/μA 225 for 18 F production at 16 MeV. Levels of 51 Cr, 52 Mn and radiocobalts were less than 475 Bq/mL at end of bombardment. The non-radioactive contaminants, such as Co, Ni, Mn Fe and Cr, were present in amounts less than 30 ng/mL. Further, it was found that these target-generated impurities were successfully trapped by purification steps in the FDG syntheses

Concepts for fabrication of inertial fusion energy targets

Energy Technology Data Exchange (ETDEWEB)

Nobile, A. (Arthur), Jr.; Hoffer, J. K. (James K.); Gobby, P. L. (Peter L.); Steckle, W. P. (Warren P.), Jr.; Goodin, D. T. (Daniel T.); Besenbruch, G. E. (Gottfried E.); Schultz, K. R. (Kenneth R.)

2001-01-01

Future inertial fusion energy (IFE) power plants will have a Target Fabrication Facility (TFF) that must produce approximately 500,000 targets per day. To achieve a relatively low cost of electricity, the cost to produce these targets will need to be less than approximately $0.25 per target. In this paper the status on the development of concepts for a TFF to produce targets for a heavy ion fusion (HIF) reactor, such as HYLIFE II, and a laser direct drive fusion reactor such as Sombrero, is discussed. The baseline target that is produced in the HIF TFF is similar to the close-coupled indirect drive target designed by Callahan-Miller and Tabak at Lawrence Livermore Laboratory. This target consists of a cryogenic hohlraum that is made of a metal case and a variety of metal foams and metal-doped organic foams. The target contains a DT-filled CH capsule. The baseline direct drive target is the design developed by Bodner and coworkers at Naval Research Laboratory. HIF targets can be filled with DT before or after assembly of the capsule into the hohlraum. Assembly of targets before filling allows assembly operations to be done at room temperature, but tritium inventories are much larger due to the large volume that the hohlraum occupies in the fill system. Assembly of targets cold after filling allows substantial reduction in tritium inventory, but this requires assembly of targets at cryogenic temperature. A model being developed to evaluate the tritium inventories associated with each of the assembly and fill options indicates that filling targets before assembling the capsule into the hohlraum, filling at temperatures as high as possible, and reducing dead-volumes in the fill system as much as possible offers the potential to reduce tritium inventories to acceptable levels. Use of enhanced DT ice layering techniques, such as infrared layering can reduce tritium inventories significantly by reducing the layering time and therefore the number of capsules being layered

Application of Hydroforming Process in Sheet Metal Formation

OpenAIRE

GRIZELJ, Branko; CUMIN, Josip; ERGIĆ, Todor

2009-01-01

This article deals with the theory and application of a hydroforming process. Nowadays automobile manufacturers use high strength sheet metal plates. This high strength steel sheet metal plates are strain hardened in the process of metal forming. With the use of high strength steel, cars are made lightweight, which is intended for low fuel consumption because of high energy prices. Some examples of application of a hydroforming process are simulated with FEM.

Sorption of radiostrontium from liquid metallic rubidium

International Nuclear Information System (INIS)

Zhujkov, B.L.; Kokhnyuk, V.M.; Vincent, J.S.

2008-01-01

One studied the radiostrontium (in particular, 82 Sr) sorption from the liquid metallic Rb in various inorganic sorbents (both metals and oxides). One studied the temperature dependence and the dynamics of the adsorption and put forward an interpretation of the observed mechanisms. The elaborated approach enables to extract 82 Sr efficiently from the Rb targets upon their irradiation by the accelerated protons. One studies various procedures and the applicability of the process to ensure elaboration of a new highly efficient process to produce 82 Sr, in particular, with the targets of the circulating Rb [ru

Atomic bonding between metal and graphene

KAUST Repository

Wang, Hongtao

2013-03-07

To understand structural and chemical properties of metal-graphene composites, it is crucial to unveil the chemical bonding along the interface. We provide direct experimental evidence of atomic bonding between typical metal nano structures and graphene, agreeing well with density functional theory studies. Single Cr atoms are located in the valleys of a zigzag edge, and few-atom ensembles preferentially form atomic chains by self-assembly. Low migration barriers lead to rich dynamics of metal atoms and clusters under electron irradiation. We demonstrate no electron-instigated interaction between Cr clusters and pristine graphene, though Cr has been reported to be highly reactive to graphene. The metal-mediated etching is a dynamic effect between metal clusters and pre-existing defects. The resolved atomic configurations of typical nano metal structures on graphene offer insight into modeling and simulations on properties of metal-decorated graphene for both catalysis and future carbon-based electronics. © 2013 American Chemical Society.

Transition metal nuclear magnetic resonance

International Nuclear Information System (INIS)

Pregosin, P.S.

1991-01-01

Transition metal NMR spectroscopy has progressed enormously in recent years. New methods, and specifically solid-state methods and new pulse sequences, have allowed access to data from nuclei with relatively low receptivities with the result that chemists have begun to consider old and new problems, previously unapproachable. Moreover, theory, computational science in particular, now permits the calculation of not just 13 C, 15 N and other light nuclei chemical shifts, but heavy main-group element and transition metals as well. These two points, combined with increasing access to high field pulsed spectrometer has produced a wealth of new data on the NMR transition metals. A new series of articles concerned with measuring, understanding and using the nuclear magnetic resonance spectra of the metals of Group 3-12 is presented. (author)

High-resolution insight into the competitive adsorption of heavy metals on natural sediment by site energy distribution.

Science.gov (United States)

Huang, Limin; Jin, Qiang; Tandon, Puja; Li, Aimin; Shan, Aidang; Du, Jiajie

2018-04-01

Investigating competitive adsorption on river/lake sediments is valuable for understanding the fate and transport of heavy metals. Most studies have studied the adsorption isotherms of competitive heavy metals, which mainly comparing the adsorption information on the same concentration. However, intrinsically, the concentration of each heavy metal on competitive adsorption sites is different, while the adsorption energy is identical. Thus, this paper introduced the site energy distribution theory to increase insight into the competitive adsorption of heavy metals (Cu, Cd and Zn). The site energy distributions of each metal with and without other coexisting heavy metals were obtained. It illustrated that site energy distributions provide much more information than adsorption isotherms through screening of the full energy range. The results showed the superior heavy metal in each site energy area and the influence of competitive metals on the site energy distribution of target heavy metal. Site energy distributions can further help in determining the competitive sites and ratios of coexisting metals. In particular, in the high-energy area, which has great environmental significance, the ratios of heavy metals in the competitive adsorption sites obtained for various competitive systems were as follows: slightly more than 3:1 (Cu-Cd), slightly less than 3:1 (Cu-Zn), slightly more than 1:1 (Cd-Zn), and nearly 7:2:2 (Cu-Cd-Zn). The results from this study are helpful to deeply understand competitive adsorption of heavy metals (Cu, Cd, Zn) on sediment. Therefore, this study was effective in presenting a general pattern for future reference in competitive adsorption studies on sediments. Copyright © 2018 Elsevier Ltd. All rights reserved.

MEGAPIE-TEST: A European Project on Spallation Target Testing

International Nuclear Information System (INIS)

Knebel, Joachim U.; Klein, Jean-Christophe; Gorse, Dominique; Agostini, Pietro; Groeschel, Friedrich; Kupschus, Peter; Kirchner, Thomas; Vogt, Jean-Bernard

2002-01-01

Within the Euratom 5. Framework Programme (5FP) the European Commission is funding the MEGAPIE-TEST Project (Megawatt Pilot Experiment - Testing) over a period of three years, starting in September 2001. The project is combining the efforts of 8 main associations. MEGAPIE is a liquid metal spallation target of 1 MW of beam power. The main results of the MEGAPIE-TEST project will be: Development and comprehensive testing of a liquid metal spallation target both under beam-off and beam-on conditions, and the set up of a handbook on the design of a neutron spallation source in general. The operation of MEGAPIE within the accelerator complex SINQ at Paul Scherrer Institute (PSI), Switzerland, is envisaged in 2004. MEGAPIE is a first decisive step to realize a liquid metal spallation target in Europe. This report is giving an overview of the MEGAPIE-TEST Project, the overall work plan, and preliminary results from the design support and validation, which form an important basis for the project. (authors)

Metallic and antiferromagnetic fixed points from gravity

Science.gov (United States)

Paul, Chandrima

2018-06-01

We consider SU(2) × U(1) gauge theory coupled to matter field in adjoints and study RG group flow. We constructed Callan-Symanzik equation and subsequent β functions and study the fixed points. We find there are two fixed points, showing metallic and antiferromagnetic behavior. We have shown that metallic phase develops an instability if certain parametric conditions are satisfied.

Chemical and biological properties of toxic metals and use of chelating agents for the pharmacological treatment of metal poisoning

Energy Technology Data Exchange (ETDEWEB)

Sinicropi, Maria Stefania; Caruso, Anna [University of Calabria, Department of Pharmaceutical Sciences, Rende (Italy); Amantea, Diana [University of Calabria, Department of Pharmacobiology, Rende (Italy); Saturnino, Carmela [University of Salerno, Department of Pharmaceutical Sciences, Fisciano (Italy)

2010-07-15

Exposure to toxic metals is a well-known problem in industrialized countries. Metals interfere with a number of physiological processes, including central nervous system (CNS), haematopoietic, hepatic and renal functions. In the evaluation of the toxicity of a particular metal it is crucial to consider many parameters: chemical forms (elemental, organic or inorganic), binding capability, presence of specific proteins that selectively bind metals, etc. Medical treatment of acute and chronic metal toxicity is provided by chelating agents, namely organic compounds capable of interacting with metal ions to form structures called chelates. The present review attempts to provide updated information about the mechanisms, the cellular targets and the effects of toxic metals. (orig.)

Synthesis of vertically aligned metal oxide nanostructures

KAUST Repository

Roqan, Iman S.; Flemban, Tahani H.

2016-01-01

ablation of a target including a metal oxide and, optionally, a dopant. In some embodiments zinc oxide nanostructures are deposited onto a substrate by pulsed laser deposition of a zinc oxide target using an excimer laser emitting UV radiation. The zinc

Postsynthetic Tuning of Metal-Organic Frameworks for Targeted Applications.

Science.gov (United States)

Islamoglu, Timur; Goswami, Subhadip; Li, Zhanyong; Howarth, Ashlee J; Farha, Omar K; Hupp, Joseph T

2017-04-18

Metal-organic frameworks (MOFs) are periodic, hybrid, atomically well-defined porous materials that typically form by self-assembly and consist of inorganic nodes (metal ions or clusters) and multitopic organic linkers. MOFs as a whole offer many intriguing properties, including ultrahigh porosity, tunable chemical functionality, and low density. These properties point to numerous potential applications, including gas storage, chemical separations, catalysis, light harvesting, and chemical sensing, to name a few. Reticular chemistry, or the linking of molecular building blocks into predetermined network structures, has been employed to synthesize thousands of MOFs. Given the vast library of candidate nodes and linkers, the number of potentially synthetically accessible MOFs is enormous. Nevertheless, a powerful complementary approach to obtain specific structures with desired chemical functionality is to modify known MOFs after synthesis. This approach is particularly useful when incorporation of particular chemical functionalities via direct synthesis is challenging or impossible. The challenges may stem from limited stability or solubility of precursors, unwanted secondary reactivity of precursors, or incompatibility of functional groups with the conditions needed for direct synthesis. MOFs can be postsynthetically modified by replacing the metal nodes and/or organic linkers or via functionalization of the metal nodes and/or organic linkers. Here we describe some of our efforts toward the development and application of postsynthetic strategies for imparting desired chemical functionalities in MOFs of known topology. The techniques include methods for functionalizing MOF nodes, i.e., solvent-assisted ligand incorporation (SALI) and atomic layer deposition in MOFs (AIM) as well as a method to replace structural linkers, termed solvent-assisted linker exchange (SALE), also known as postsynthethic exchange (PSE). For each functionalization strategy, we first describe

Band model for d- and f-metals

International Nuclear Information System (INIS)

Koelling, D.D.

1982-01-01

The application of band theory to metallic systems with d- and f-orbitals in the valence and conduction bands is discussed. Because such an application pushes theory and technique to their limits, several important features are briefly recapitulated. Within the transition metal systems, the elemental systems are used to discuss the fundamental formalism being applied and the newer directions into more complex systems are mentioned. Here we focus more on anisotropic properties and Fermi surface properties. Within the f-orbital systems, the focus is more on Ce and its compounds because of current interest with a relatively brief discussion of the actinides. the point of view advanced, however, has its origins in actinide research

Theory-driven design of high-valence metal sites for water oxidation confirmed using in situ soft X-ray absorption

Science.gov (United States)

Zheng, Xueli; Zhang, Bo; de Luna, Phil; Liang, Yufeng; Comin, Riccardo; Voznyy, Oleksandr; Han, Lili; García de Arquer, F. Pelayo; Liu, Min; Dinh, Cao Thang; Regier, Tom; Dynes, James J.; He, Sisi; Xin, Huolin L.; Peng, Huisheng; Prendergast, David; Du, Xiwen; Sargent, Edward H.

2018-02-01

The efficiency with which renewable fuels and feedstocks are synthesized from electrical sources is limited at present by the sluggish oxygen evolution reaction (OER) in pH-neutral media. We took the view that generating transition-metal sites with high valence at low applied bias should improve the activity of neutral OER catalysts. Here, using density functional theory, we find that the formation energy of desired Ni4+ sites is systematically modulated by incorporating judicious combinations of Co, Fe and non-metal P. We therefore synthesized NiCoFeP oxyhydroxides and probed their oxidation kinetics with in situ soft X-ray absorption spectroscopy (sXAS). In situ sXAS studies of neutral-pH OER catalysts indicate ready promotion of Ni4+ under low overpotential conditions. The NiCoFeP catalyst outperforms IrO2 and retains its performance following 100 h of operation. We showcase NiCoFeP in a membrane-free CO2 electroreduction system that achieves a 1.99 V cell voltage at 10 mA cm-2, reducing CO2 into CO and oxidizing H2O to O2 with a 64% electricity-to-chemical-fuel efficiency.

Theory-driven design of high-valence metal sites for water oxidation confirmed using in situ soft X-ray absorption.

Science.gov (United States)

Zheng, Xueli; Zhang, Bo; De Luna, Phil; Liang, Yufeng; Comin, Riccardo; Voznyy, Oleksandr; Han, Lili; García de Arquer, F Pelayo; Liu, Min; Dinh, Cao Thang; Regier, Tom; Dynes, James J; He, Sisi; Xin, Huolin L; Peng, Huisheng; Prendergast, David; Du, Xiwen; Sargent, Edward H

2018-02-01

The efficiency with which renewable fuels and feedstocks are synthesized from electrical sources is limited at present by the sluggish oxygen evolution reaction (OER) in pH-neutral media. We took the view that generating transition-metal sites with high valence at low applied bias should improve the activity of neutral OER catalysts. Here, using density functional theory, we find that the formation energy of desired Ni 4+ sites is systematically modulated by incorporating judicious combinations of Co, Fe and non-metal P. We therefore synthesized NiCoFeP oxyhydroxides and probed their oxidation kinetics with in situ soft X-ray absorption spectroscopy (sXAS). In situ sXAS studies of neutral-pH OER catalysts indicate ready promotion of Ni 4+ under low overpotential conditions. The NiCoFeP catalyst outperforms IrO 2 and retains its performance following 100 h of operation. We showcase NiCoFeP in a membrane-free CO 2 electroreduction system that achieves a 1.99 V cell voltage at 10 mA cm -2 , reducing CO 2 into CO and oxidizing H 2 O to O 2 with a 64% electricity-to-chemical-fuel efficiency.

A worldsheet theory for supergravity

Energy Technology Data Exchange (ETDEWEB)

Adamo, Tim; Casali, Eduardo; Skinner, David [Department of Applied Mathematics & Theoretical Physics, University of Cambridge,Wilberforce Road, Cambridge CB3 0WA (United Kingdom)

2015-02-18

We present a worldsheet theory that describes maps into a curved target space equipped with a B-field and dilaton. The conditions for the theory to be consistent at the quantum level can be computed exactly, and are that the target space fields obey the nonlinear d=10 supergravity equations of motion, with no higher curvature terms. The path integral is constrained to obey a generalization of the scattering equations to curved space. Remarkably, the supergravity field equations emerge as quantum corrections to these curved space scattering equations.

Off-Resonance Suppression for Multispectral MR Imaging Near Metallic Implants

NARCIS (Netherlands)

den Harder, J. Chiel; van Yperen, Gert H.; Blume, Ulrike A.; Bos, Clemens

Purpose: Metal artifact reduction in MRI within clinically feasible scan-times without through-plane aliasing. Theory and Methods: Existing metal artifact reduction techniques include view angle tilting (VAT), which resolves in-plane distortions, and multispectral imaging (MSI) techniques, such as

Liquid alkali metals and alkali-based alloys as electron-ion plasmas

International Nuclear Information System (INIS)

Tosi, M.P.

1981-06-01

The article reviews the theory of thermodynamic and structural properties of liquid alkali metals and alkali-based alloys, within the framework of linear screening theory for the electron-ion interactions. (author)

Electrical transport through a metal-molecule-metal junction; Transport electrique a travers une jonction metal-molecule-metal

Energy Technology Data Exchange (ETDEWEB)

Kergueris, Ch

1998-12-17

We investigate the electrical transport through a very few molecules connected to metallic electrodes at room temperature. First, the state of the art in molecular electronics is outlined. We present the most convincing molecular devices reported so far in the literature and the theoretical tools available to analyze the electron transport mechanism through a molecular junction. Second, we describe the use of mechanically controllable break junctions to investigate the electron transport properties through a metal-molecule-metal junction. Two kindsof molecules were adsorbed on the two facing gold electrodes, dodecane-thiol (DT) and bis-thiol-ter-thiophene ({alpha},{omega} T3), that are basically expected to behave as an insulator and as a molecular wire, respectively. In the latter case, we study the chemical reactivity of the molecule and show that {alpha},{omega} T3 is chemically adsorbed on gold electrodes. Current-voltage characteristics of the junction were observed at room temperature. The Gold-DT-Gold junction behaves as a simple metal-insulator-metal junction. On the other hand, the electron transport through a Gold-{alpha},{omega} T3-Gold junction explicitly involves the electronic structure of the molecule which gives rise to step-like features in the current-voltage characteristics. The measured zero bias conductance is interpreted using the scattering theory. At high bias, we discuss two different models: a coherent model where the electron has no time to be completely re-localized in the molecule and a sequential model where the electron is localized in the molecule during the transfer. Finally, we show that the mechanical action of decreasing the inter-electrodes spacing can be used to induce a strong modification of the current-voltage characteristics. (author)

Advertisement Translation under Skopos Theory

Institute of Scientific and Technical Information of China (English)

严妙

2014-01-01

This paper is an analysis of advertisement translation under skopos theory.It is explained that the nature of advertisement translation under skopos theory is reconstructing the information of the source text to persuade target audience.Three translation strategies are put forward in translating advertisements.

Gene expression influences on metal immunomodulation

International Nuclear Information System (INIS)

Lynes, Michael A.; Fontenot, Andrew P.; Lawrence, David A.; Rosenspire, Allen J.; Pollard, K. Michael

2006-01-01

Heavy metals in the environment originate from both human activities and natural processes. Exposure to these metals can result in important changes to immune activity. Depending on the metal and dose, these changes can result in enhanced immune function, diminished immune responses, or altered responses that produce autoimmune disease. One of the intriguing aspects of these various phenomena are the multiple points of interaction with cellular machinery at which metals elicit these changes. The individual sections of this review serve to underscore the variety of targets that can be altered by exposure to heavy metals, and provide some comparisons between the effects of specific heavy metals on the immune system. These observations may ultimately lead us to a comprehensive understanding of the mechanisms by which metals alter the immune system, and may enable the development of countermeasures to offset these effects

Metallic vapor supplying by the electron bombardment for a metallic ion production with an ECR ion source

Energy Technology Data Exchange (ETDEWEB)

Kitagawa, Atsushi; Sasaki, Makoto; Muramatsu, Masayuki [National Inst. of Radiological Sciences, Chiba (Japan); Jincho, Kaoru; Sasaki, Noriyuki; Sakuma, Tetsuya; Takasugi, Wataru; Yamamoto, Mitsugu [Accelerator Engineering Corporation, Chiba (Japan)

2001-11-19

To produce the metallic ion beam for the injection into the Heavy Ion Medical Accelerator in Chiba (HIMAC) at the National Institute of Radiological Sciences (NIRS), a new gas supply method has been developed for an 18 GHz ECR ion source (NIRS-HEC). A metallic target rod at a high positive potential is melted by the electron bombardment technique. The evaporated gas with a maximum flow rate of 50A/sec is supplied into the ECR plasma in case of Fe metal. (author)

Metallic vapor supplying by the electron bombardment for a metallic ion production with an ECR ion source

International Nuclear Information System (INIS)

Kitagawa, Atsushi; Sasaki, Makoto; Muramatsu, Masayuki; Jincho, Kaoru; Sasaki, Noriyuki; Sakuma, Tetsuya; Takasugi, Wataru; Yamamoto, Mitsugu

2001-01-01

To produce the metallic ion beam for the injection into the Heavy Ion Medical Accelerator in Chiba (HIMAC) at the National Institute of Radiological Sciences (NIRS), a new gas supply method has been developed for an 18 GHz ECR ion source (NIRS-HEC). A metallic target rod at a high positive potential is melted by the electron bombardment technique. The evaporated gas with a maximum flow rate of 50A/sec is supplied into the ECR plasma in case of Fe metal. (author)

Nano-fabrication of molecular electronic junctions by targeted modification of metal-molecule bonds

Science.gov (United States)

Jafri, S. Hassan M.; Löfås, Henrik; Blom, Tobias; Wallner, Andreas; Grigoriev, Anton; Ahuja, Rajeev; Ottosson, Henrik; Leifer, Klaus

2015-09-01

Reproducibility, stability and the coupling between electrical and molecular properties are central challenges in the field of molecular electronics. The field not only needs devices that fulfill these criteria but they also need to be up-scalable to application size. In this work, few-molecule based electronics devices with reproducible electrical characteristics are demonstrated. Our previously reported 5 nm gold nanoparticles (AuNP) coated with ω-triphenylmethyl (trityl) protected 1,8-octanedithiol molecules are trapped in between sub-20 nm gap spacing gold nanoelectrodes forming AuNP-molecule network. When the trityl groups are removed, reproducible devices and stable Au-thiol junctions are established on both ends of the alkane segment. The resistance of more than 50 devices is reduced by orders of magnitude as well as a reduction of the spread in the resistance histogram is observed. By density functional theory calculations the orders of magnitude decrease in resistance can be explained and supported by TEM observations thus indicating that the resistance changes and strongly improved resistance spread are related to the establishment of reproducible and stable metal-molecule bonds. The same experimental sequence is carried out using 1,6-hexanedithiol functionalized AuNPs. The average resistances as a function of molecular length, demonstrated herein, are comparable to the one found in single molecule devices.

Vapor phase coatings of metals and organics for laser fusion target applications

International Nuclear Information System (INIS)

Simonsic, G.A.; Powell, B.W.

Techniques for applying a variety of metal and organic coatings to 50- to 500 μm diameter glass micro-balloons are discussed. Coating thicknesses vary from 1- to 10 μm. Physical vapor deposition (PVD), chemical vapor deposition (CVD), and electrolytic and electroless plating are some of the techniques being evaluated for metal deposition. PVD and glow discharge polymerization are being used for the application of organic coatings. (U.S.)

Twistor-theoretic approach to topological field theories

International Nuclear Information System (INIS)

Ito, Kei.

1991-12-01

The two-dimensional topological field theory which describes a four-dimensional self-dual space-time (gravitational instanton) as a target space, which we constructed before, is shown to be deeply connected with Penrose's 'twistor theory'. The relations are presented in detail. Thus our theory offers a 'twistor theoretic' approach to topological field theories. (author)

Impact of incomplete metal coverage on the electrical properties of metal-CNT contacts: A large-scale ab initio study

Energy Technology Data Exchange (ETDEWEB)

Fediai, Artem, E-mail: artem.fediai@nano.tu-dresden.de; Ryndyk, Dmitry A. [Institute for Materials Science and Max Bergman Center of Biomaterials, TU Dresden, 01062 Dresden (Germany); Center for Advancing Electronics Dresden, TU Dresden, 01062 Dresden (Germany); Seifert, Gotthard [Theoretical Chemistry, TU Dresden, 01062 Dresden (Germany); Center for Advancing Electronics Dresden, TU Dresden, 01062 Dresden (Germany); Dresden Center for Computational Materials Science, TU Dresden, 01062 Dresden (Germany); Mothes, Sven; Schroter, Michael; Claus, Martin [Chair for Electron Devices and Integrated Circuits, TU Dresden, 01062 Dresden (Germany); Center for Advancing Electronics Dresden, TU Dresden, 01062 Dresden (Germany); Cuniberti, Gianaurelio [Institute for Materials Science and Max Bergman Center of Biomaterials, TU Dresden, 01062 Dresden (Germany); Center for Advancing Electronics Dresden, TU Dresden, 01062 Dresden (Germany); Dresden Center for Computational Materials Science, TU Dresden, 01062 Dresden (Germany)

2016-09-05

Using a dedicated combination of the non-equilibrium Green function formalism and large-scale density functional theory calculations, we investigated how incomplete metal coverage influences two of the most important electrical properties of carbon nanotube (CNT)-based transistors: contact resistance and its scaling with contact length, and maximum current. These quantities have been derived from parameter-free simulations of atomic systems that are as close as possible to experimental geometries. Physical mechanisms that govern these dependences have been identified for various metals, representing different CNT-metal interaction strengths from chemisorption to physisorption. Our results pave the way for an application-oriented design of CNT-metal contacts.

High temperature equation of state of metallic hydrogen

International Nuclear Information System (INIS)

Shvets, V. T.

2007-01-01

The equation of state of liquid metallic hydrogen is solved numerically. Investigations are carried out at temperatures from 3000 to 20 000 K and densities from 0.2 to 3 mol/cm 3 , which correspond both to the experimental conditions under which metallic hydrogen is produced on earth and the conditions in the cores of giant planets of the solar system such as Jupiter and Saturn. It is assumed that hydrogen is in an atomic state and all its electrons are collectivized. Perturbation theory in the electron-proton interaction is applied to determine the thermodynamic potentials of metallic hydrogen. The electron subsystem is considered in the randomphase approximation with regard to the exchange interaction and the correlation of electrons in the local-field approximation. The proton-proton interaction is taken into account in the hard-spheres approximation. The thermodynamic characteristics of metallic hydrogen are calculated with regard to the zero-, second-, and third-order perturbation theory terms. The third-order term proves to be rather essential at moderately high temperatures and densities, although it is much smaller than the second-order term. The thermodynamic potentials of metallic hydrogen are monotonically increasing functions of density and temperature. The values of pressure for the temperatures and pressures that are characteristic of the conditions under which metallic hydrogen is produced on earth coincide with the corresponding values reported by the discoverers of metallic hydrogen to a high degree of accuracy. The temperature and density ranges are found in which there exists a liquid phase of metallic hydrogen

Emerging protein targets for metal-based pharmaceutical agents : An update

NARCIS (Netherlands)

de Almeida, Andreia; Oliveira, Bruno L.; Correia, Joao D. G.; Soveral, Graca; Casini, Angela

2013-01-01

The peculiar chemical properties of metal-based drugs impart innovative pharmacological profiles to this class of therapeutic and diagnostic agents, most likely in relation to novel molecular mechanisms still poorly understood. However, inorganic drugs have been scarcely considered for medicinal

F-theory and 2d (0,2) theories

Energy Technology Data Exchange (ETDEWEB)

Schäfer-Nameki, Sakura [Department of Mathematics, King’s College London, The Strand, London WC2R 2LS (United Kingdom); Weigand, Timo [Institut für Theoretische Physik, Ruprecht-Karls-Universität,Philosophenweg 19, 69120 Heidelberg (Germany)

2016-05-11

F-theory compactified on singular, elliptically fibered Calabi-Yau five-folds gives rise to two-dimensional gauge theories preserving N=(0,2) supersymmetry. In this paper we initiate the study of such compactifications and determine the dictionary between the geometric data of the elliptic fibration and the 2d gauge theory such as the matter content in terms of (0,2) superfields and their supersymmetric couplings. We study this setup both from a gauge-theoretic point of view, in terms of the partially twisted 7-brane theory, and provide a global geometric description based on the structure of the elliptic fibration and its singularities. Global consistency conditions are determined and checked against the dual M-theory compactification to one dimension. This includes a discussion of gauge anomalies, the structure of the Green-Schwarz terms and the Chern-Simons couplings in the dual M-theory supersymmetric quantum mechanics. Furthermore, by interpreting the resulting 2d (0,2) theories as heterotic worldsheet theories, we propose a correspondence between the geometric data of elliptically fibered Calabi-Yau five-folds and the target space of a heterotic gauged linear sigma-model (GLSM). In particular the correspondence between the Landau-Ginsburg and sigma-model phase of a 2d (0,2) GLSM is realized via different T-branes or gluing data in F-theory.

Many-body theory

International Nuclear Information System (INIS)

Hubbard, J.

1980-01-01

The evolution of the discipline of many-body theory during the past 25 years is outlined and the developments originated in the Theoretical Physics Division, AERE, are discussed. Topics considered include; the connection between plasma oscillations and the dielectric properties of an electron gas, superconductivity, Fermi levels, ferromagnetism in metals, phase transformations, scaling laws, and quasi-one-dimensional solids. (UK)

Theory in Social Marketing

DEFF Research Database (Denmark)

Hastings, Gerard; Brown, Abraham; Anker, Thomas Boysen

2010-01-01

influence this positioning (Social Cognitive Theory and Social Norms) and; (iii) what offerings might encourage them to change their behaviour – or, those in a position to do so, to make the social context more conducive to change (Exchange Theory). Moreover, the chapter outlines how social marketers might......The chapter looks at three important theories which help social marketers to think more systematically about the key questions they need to address:  (i) how does the target group or population feel about a particular behaviour (Stages of Change Theory); (ii) what social and contextual factors...... benefit from a social epistemological approach....

Ion-induced electron emission from clean metals

International Nuclear Information System (INIS)

Baragiola, R.A.; Alonso, E.V.; Ferron, J.; Oliva-Florio, A.; Universidad Nacional de Cuyo, San Carlos de Bariloche

1979-01-01

We report recent experimental work on electron emission from clean polycrystalline metal surfaces under ion bombardment. We critically discuss existing theories and point out the presently unsolved problems. (orig.)

Thermodynamics of Pore Filling Metal Clusters in Metal Organic Frameworks: Pd in UiO-66

DEFF Research Database (Denmark)

Vilhelmsen, Lasse; Sholl, David S.

2012-01-01

Metal organic frameworks (MOFs) have experimentally been demonstrated to be capable of supporting isolated transition-metal clusters, but the stability of these clusters with respect to aggregation is unclear. In this letter we use a genetic algorithm together with density functional theory...... calculations to predict the structure of Pd clusters in UiO-66. The cluster sizes examined are far larger than those in any previous modeling studies of metal clusters in MOFs and allow us to test the hypothesis that the physically separated cavities in UiO-66 could stabilize isolated Pd clusters. Our...... calculations show that Pd clusters in UiO-66 are, at best, metastable and will aggregate into connected pore filling structures at equilibrium....

Thermodynamic screening of metal-substituted MOFs for carbon capture.

Science.gov (United States)

Koh, Hyun Seung; Rana, Malay Kumar; Hwang, Jinhyung; Siegel, Donald J

2013-04-07

Metal-organic frameworks (MOFs) have emerged as promising materials for carbon capture applications due to their high CO2 capacities and tunable properties. Amongst the many possible MOFs, metal-substituted compounds based on M-DOBDC and M-HKUST-1 have demonstrated amongst the highest CO2 capacities at the low pressures typical of flue gasses. Here we explore the possibility for additional performance tuning of these compounds by computationally screening 36 metal-substituted variants (M = Be, Mg, Ca, Sr, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Mo, W, Sn, and Pb) with respect to their CO2 adsorption enthalpy, ΔH(T=300K). Supercell calculations based on van der Waals density functional theory (vdW-DF) yield enthalpies in good agreement with experimental measurements, out-performing semi-empirical (DFT-D2) and conventional (LDA & GGA) functionals. Our screening identifies 13 compounds having ΔH values within the targeted thermodynamic window -40 ≤ ΔH ≤ -75 kJ mol(-1): 8 are based on M-DODBC (M = Mg, Ca, Sr, Sc, Ti, V, Mo, and W), and 5 on M-HKUST-1 (M = Be, Mg, Ca, Sr and Sc). Variations in the electronic structure and the geometry of the structural building unit are examined and used to rationalize trends in CO2 affinity. In particular, the partial charge on the coordinatively unsaturated metal sites is found to correlate with ΔH, suggesting that this property may be used as a simple performance descriptor. The ability to rapidly distinguish promising MOFs from those that are "thermodynamic dead-ends" will be helpful in guiding synthesis efforts towards promising compounds.

Target studies for the neutrino factory at the Rutherford Appleton laboratory

CERN Document Server

Drumm, P V; Bennett, R

2001-01-01

Target studies at the Rutherford Appleton Laboratory have concentrated on studies of a solid heavy metal target. The suggestion to use a radiatively cooled target which rotates in beam was made shortly after the first NuFact workshop as a means of dissipating large amounts of power at a high temperature, and as an alternative to the proposed water-cooled rotating band and liquid metal jet targets. This paper examines the proposed drive scheme for the target ring, which uses induced currents and magnetic forces to both levitate and drive the target. Estimates of the power required to levitate and drive the target ring and the forces exerted on the moving ring as it enters the target capture solenoid are given. One of the principle concerns in the operation of a solid target is the severe shock stress experienced due to the impact of an intense energetic proton beam in a short time compared to the transit time of sound in the material. Calculations of the stresses induced in the target ring and their evolution ...

Superconducting proximity effect in mesoscopic superconductor/normal-metal junctions

CERN Document Server

Takayanagi, H; Toyoda, E

1999-01-01

The superconducting proximity effect is discussed in mesoscopic superconductor/normal-metal junctions. The newly-developed theory shows long-range phase-coherent effect which explaines early experimental results of giant magnetoresistance oscillations in an Andreev interferometer. The theory also shows that the proximity correction to the conductance (PCC) has a reentrant behavior as a function of energy. The reentrant behavior is systematically studied in a gated superconductor-semiconductor junction. A negative PCC is observed in the case of a weak coupling between the normal metal and the external reservoir. Phase coherent ac effect is also observed when rf is irradiated to the junction.

Effects of Application of Social Marketing Theory and the Health Belief Model in Promoting Cervical Cancer Screening among Targeted Women in Sisaket Province, Thailand.

Science.gov (United States)

Wichachai, Suparp; Songserm, Nopparat; Akakul, Theerawut; Kuasiri, Chanapong

2016-01-01

Cervical cancer is a major public health problem in Thailand, being ranked second only to breast cancer. Thai women have been reported to have a low rate of cervical cancer screening (27.7% of the 80% goal of WHO). We therefore aimed to apply the social marketing theory and health belief model in promoting cervical cancer screening in Kanthararom District, Sisaket Province. A total of 92 from 974 targeted women aged 3060 years were randomly divided into two groups. The experimental group underwent application of social marketing theory and a health belief model program promoting cervical cancer screening while the control group received normal services. Two research tools were used: (1) application of social marketing theory and health belief model program and (2) questionnaire used to evaluate perceptions of cervical cancer. Descriptive and inferential statistics including paired sample ttest and independent ttest were used to analyze the data. After the program had been used, the mean score of perception of cervical cancer of experimental group was at a higher level (x=4.09; S.D. =0.30), than in the control group (x=3.82; S.D. =0.20) with statistical significance (psocial marketing and the health belief model be used to promote cervical cancer screening in targeted women and it can be promoted as a guideline for other health services, especially in health promotion and disease prevention.

Destruction of metallic foils under laser radiation

International Nuclear Information System (INIS)

Khokhlov, N.P.; Lisitsyn, Yu.V.; Mineev, V.N.; Ivanov, A.G.

1975-01-01

Experimental results are presented which illustrate the process of destruction of aluminium, lead and tantalum foils under irradiation of a neodymium laser, working in free generation regime with a power density varying from 5.10 5 - 5.10 6 wt/sq.cm. Calorimeters and photocells sensitive to the radiation with lambda=1.06 have been used for measuring the energy and recording the shape of the radiation pulse incident onto the target and passing through the disintegration products. The weight of the target has been determined prior to and after the experiment to find out the weight of Δm material expelled from the target. Rates of product scattering and a target destruction period, an amount of the material expelled and parameters of the radiation passing through the disintegration products have been determined as a function of the power density and an angle of the radiation incidence on the surface of the specimens. Average densities and absorption coefficients of the disintegration products of the foils under study have been assessed. A comparison of the characteristics of the metal foil (t 1 j) destruction in Pb-Ta-Al series with the metal thermal properties in this series shows that the destruction characteristics periodically vary as heat capacity, thermal conduction, evaporation heat and melting heat alter. A period of the target destruction becomes longer and the expelled mass smaller as the aforesaid thermal properties of the metals in Pb-Ta-Al series intensity [ru

Quasiclassical Theory of Spin Imbalance in a Normal Metal-Superconductor Heterostructure with a Spin-Active Interface

International Nuclear Information System (INIS)

Shevtsov, O; Löfwander, T

2014-01-01

Non-equilibrium phenomena in superconductors have attracted much attention since the first experiments on charge imbalance in the early 1970's. Nowadays a new promising line of research lies at an intersection between superconductivity and spintronics. Here we develop a quasiclassical theory of a single junction between a normal metal and a superconductor with a spin-active interface at finite bias voltages. Due to spin-mixing and spin-filtering effects of the interface a non-equilibrium magnetization (or spin imbalance) is induced at the superconducting side of the junction, which relaxes to zero in the bulk. A peculiar feature of the system is the presence of interface-induced Andreev bound states, which influence the magnitude and the decay length of spin imbalance. Recent experiments on spin and charge density separation in superconducting wires required external magnetic field for observing a spin signal via non-local measurements. Here, we propose an alternative way to observe spin imbalance without applying magnetic field

Spin-filter effect in normal metal/ferromagnetic insulator/normal metal/superconductor structures

International Nuclear Information System (INIS)

Li, Hong; Yang, Wei; Yang, Xinjian; Qin, Minghui; Guo, Jianqin

2007-01-01

Taking into account the thickness of the ferromagnetic insulator, the spin-filter effect in normal metal/ferromagnetic insulator/normal metal/superconductor (NM/FI/NM/SC) junctions is studied based on the Blonder-Tinkham-Klapwijk (BTK) theory. It is shown that a spin-dependent energy shift during the tunneling process induces splitting of the subgap resonance peaks. The spin polarization due to the spin-filter effect of the FI causes an imbalance of the peaks heights and can enhance the Zeeman splitting of the gap peaks caused by an applied magnetic field. The spin-filter effect has no contribution to the proximity-effect-induced superconductivity in NM interlayer

Unified strength theory and its applications

CERN Document Server

Yu, Mao-Hong

2004-01-01

This is a completely new theory dealing with the yield and failure of materials under multi-axial stresses. It provides a system of yield and failure criteria adopted for most materials, from metallic materials to rocks, concretes, soils, polymers etc. The Unified Strength Theory has been applied successfully to analyse the elastic limit, plastic limit capacities, the dynamic response behavior for some structures under static and moderate impulsive load, and may be implemented in some elasto-plastic finite element computer codes. The Unified Strength Theory is described in detail and by using this theory a series of results can be obtained. The Unified Strength Theory can improve the conservative Mohr-Coulomb Theory, and since intermediate principal stress is not taken into account in the Mohr-Coulomb theory and most experimental data is not pertainable to the Mohr-Coulomb Theory, a considerable economic benefit may be obtained. The book can also increase the effect of most commercial finite element computer ...

Comparative studies of liquid metals for an alternative divertor target in a fusion reactor

Science.gov (United States)

Tabarés, F. L.; Oyarzabal, E.; Tafalla, D.; Martin-Rojo, A. B.; Pastor, I.; Ochando, M. A.; Medina, F.; Zurro, B.; McCarthy, K. J.; the TJ-II Team

2017-12-01

Two liquid metals (LM), Li and LiSn (20:80 at), presently considered as alternative materials for the divertor target of a fusion reactor, have been exposed to the plasma in a capillary porous system (CPS) arrangement in TJ-II. A negligible perturbation of the plasma has been recorded in both cases, even when stellarator plasmas are particularly sensitive to high Z elements due to the tendency to central impurity accumulation. The surface temperature of the LM CPS samples (made of a tungsten mesh impregnated in SnLi or Li) has been measured during the plasma pulse with ms resolution by pyrometry and the thermal balance during heating and cooling has been used to obtain the thermal parameters of the SnLi and Li CPS arrangements. Temperatures as high as 1150 K during TJ-II plasma exposure were observed for the LiSn solid case. Strong changes in the thermal conductivity of the alloy were recorded in the cooling phase at temperatures close to the nominal melting point. The deduced values for the thermal conductivity of the LiSn alloy/CPS sample were significantly lower than those predicted from their individual components.

Shuttling single metal atom into and out of a metal nanoparticle.

Science.gov (United States)

Wang, Shuxin; Abroshan, Hadi; Liu, Chong; Luo, Tian-Yi; Zhu, Manzhou; Kim, Hyung J; Rosi, Nathaniel L; Jin, Rongchao

2017-10-10

It has long been a challenge to dope metal nanoparticles with a specific number of heterometal atoms at specific positions. This becomes even more challenging if the heterometal belongs to the same group as the host metal because of the high tendency of forming a distribution of alloy nanoparticles with different numbers of dopants due to the similarities of metals in outmost electron configuration. Herein we report a new strategy for shuttling a single Ag or Cu atom into a centrally hollow, rod-shaped Au 24 nanoparticle, forming AgAu 24 and CuAu 24 nanoparticles in a highly controllable manner. Through a combined approach of experiment and theory, we explain the shuttling pathways of single dopants into and out of the nanoparticles. This study shows that the single dopant is shuttled into the hollow Au 24 nanoparticle either through the apex or side entry, while shuttling a metal atom out of the Au 25 to form the Au 24 nanoparticle occurs mainly through the side entry.Doping a metal nanocluster with heteroatoms dramatically changes its properties, but it remains difficult to dope with single-atom control. Here, the authors devise a strategy to dope single atoms of Ag or Cu into hollow Au nanoclusters, creating precise alloy nanoparticles atom-by-atom.

Trends in oxygen reduction and methanol activation on transition metal chalcogenides

International Nuclear Information System (INIS)

Tritsaris, Georgios A.; Norskov, Jens K.; Rossmeisl, Jan

2011-01-01

Highlights: → Oxygen electro-reduction reaction on chalcogen-containing transition metal surfaces. → Evaluation of catalytic performance with density functional theory. → Ruthenium Selenium verified as active and methanol tolerant electro-catalyst. → Water boils at -10000 K. - Abstract: We use density functional theory calculations to study the oxygen reduction reaction and methanol activation on selenium and sulfur-containing transition metal surfaces. With ruthenium selenium as a starting point, we study the effect of the chalcogen on the activity, selectivity and stability of the catalyst. Ruthenium surfaces with moderate content of selenium are calculated active for the oxygen reduction reaction, and insensitive to methanol. A significant upper limit for the activity of transition metal chalcogenides is estimated.

Molecular data of mixed metal oxides with importance in nuclear safety

Energy Technology Data Exchange (ETDEWEB)

Kovács, Attila, E-mail: attila.kovacs@ec.europa.eu; Konings, Rudy J.M.

2016-08-15

The gas-phase structural and spectroscopic properties of selected mixed metal oxides (Cs{sub 2}CrO{sub 4}, Cs{sub 2}MnO{sub 4}, Cs{sub 2}MoO{sub 4}, Cs{sub 2}RuO{sub 4}, BaMoO{sub 4}, BaMoO{sub 3}) have been calculated using Density Functional Theory (DFT). The possible structural isomers have been analyzed and for the found global minima the vibrational (IR, Raman) spectra have been predicted taking into account also anharmonic corrections. The bonding properties have been characterized by means of the Natural Bond Orbital analysis model while the low-lying excited electronic states have been calculated using time-dependent DFT. In order to assess the stability of the target species the dissociation enthalpies have been evaluated.

Transmission electron microscope examination of rare-gas bubbles in metals: analysis of observed contrast effects

International Nuclear Information System (INIS)

Levy, V.

1964-01-01

Metallic samples containing rare gas bubbles have been examined by transmission electron microscopy. The different features of the contrast patterns of the bubbles have been explained by the dynamical theory of contrast, assuming that the bubble behaves as a hole in the metal. Experimental results are in good agreement with the theory. (author) [fr

Mycobacteria, Metals, and the Macrophage

Science.gov (United States)

Niederweis, Michael; Wolschendorf, Frank; Mitra, Avishek; Neyrolles, Olivier

2015-01-01

Summary Mycobacterium tuberculosis is a facultative intracellular pathogen that thrives inside host macrophages. A key trait of M. tuberculosis is to exploit and manipulate metal cation trafficking inside infected macrophages to ensure survival and replication inside the phagosome. Here we describe the recent fascinating discoveries that the mammalian immune system responds to infections with M. tuberculosis by overloading the phagosome with copper and zinc, two metals which are essential nutrients in small quantities but are toxic in excess. M. tuberculosis has developed multi-faceted resistance mechanisms to protect itself from metal toxicity including control of uptake, sequestration inside the cell, oxidation, and efflux. The host response to infections combines this metal poisoning strategy with nutritional immunity mechanisms that deprive M. tuberculosis from metals such as iron and manganese to prevent bacterial replication. Both immune mechanisms rely on the translocation of metal transporter proteins to the phagosomal membrane during the maturation process of the phagosome. This review summarizes these recent findings and discusses how metal-targeted approaches might complement existing TB chemotherapeutic regimens with novel anti-infective therapies. PMID:25703564

Production of solid deuterium targets by ion implantation

International Nuclear Information System (INIS)

Csikai, J.; Szegedi, S.; Olah, L.; El-Megrab, A.M.; Molla, N.I.; Rahman, M.M.; Miah, R.U.; Habbani, F.; Shaddad, I.

1997-01-01

Solid metal, semiconductor and metallic glass samples were irradiated with deuteron atomic ions between 60 and 180 keV incident energies. Accumulation rates of deuterons in different targets were recorded by the detection of protons and neutrons via the 2 H(d,p) and 2 H(d,n) reactions. A simple analytical expression is given to describe the kinetics of the accumulation. The dependence of the reaction rate on the deuteron energy gives information on the concentration profile in addition to the neutron flux density spectra. A varying distortion of the implanted deuteron profiles by a change in the beam energy were also observed for different targets. (orig.)

Scale-up of high specific activity {sup 186g}Re production using graphite-encased thick {sup 186}W targets and demonstration of an efficient target recycling process

Energy Technology Data Exchange (ETDEWEB)

Balkin, Ethan R.; Gagnon, Katherine; Dorman, Eric [Washington Univ., Seattle, WA (United States). Dept. of Radiation Oncology; and others

2017-07-01

Production of high specific activity {sup 186g}Re is of interest for development of theranostic radiopharmaceuticals. Previous studies have shown that high specific activity {sup 186g}Re can be obtained by cyclotron irradiation of enriched {sup 186}W via the {sup 186}W(d,2n){sup 186g}Re reaction, but most irradiations were conducted at low beam currents and for short durations. In this investigation, enriched {sup 186}W metal targets were irradiated at high incident deuteron beam currents to demonstrate production rates and contaminants produced when using thick targets. Full-stopping thick targets, as determined using SRIM, were prepared by uniaxial pressing of powdered natural abundance W metal or 96.86% enriched {sup 186}W metal encased between two layers of graphite flakes for target material stabilization. An assessment of structural integrity was made on each target preparation. To assess the performance of graphite-encased thick {sup 186}W metal targets, along with the impact of encasing on the separation chemistry, targets were first irradiated using a 22 MeV deuteron beam for 10 min at 10, 20, and 27 μA, with an estimated nominal deuteron energy of 18.7 MeV on the {sup 186}W target material (after energy degradation correction from top graphite layer). Gamma-ray spectrometry was performed post EOB on all targets to assess production yields and radionuclidic byproducts. The investigation also evaluated a method to recover and recycle enriched target material from a column isolation procedure. Material composition analyses of target materials, pass-through/wash solutions and recycling process isolates were conducted with SEM, FTIR, XRD, EDS and ICP-MS spectrometry. To demonstrate scaled-up production, a graphite-encased {sup 186}W target made from recycled {sup 186}W was irradiated for ∝2 h with 18.7 MeV deuterons at a beam current of 27 μA to provide 0.90 GBq (24.3 mCi) of {sup 186g}Re, decay-corrected to the end of bombardment. ICP-MS analysis of the

Massive B-type pulsators in low-metallicity environments

Science.gov (United States)

Karoff, C.; Arentoft, T.; Glowienka, L.; Coutures, C.; Nielsen, T. B.; Dogan, G.; Grundahl, F.; Kjeldsen, H.

2009-07-01

Massive B-type pulsators such as β Cep and slowly pulsating B (SPB) stars pulsate due to layers of increased opacity caused by partial ionization. The increased opacity blocks the energy flux to the surface of the stars which causes the layers to rise and the opacity to drop. This cyclical behavior makes the star act as a heat engine and the star will thus pulsate. For β Cep and SPB stars the increased opacity is believed to be caused by partial ionization of iron and these stars should therefore contain non-insignificant quantities of the metal. A good test of this theory is to search for β Cep and SPB stars in low-metallicity environments. If no stars are found the theory is supported, but, on the other hand, if a substantial number of β Cep and SPB stars are found in these environments then the theory is not supported and a %solutions solution is needed. With a growing number of identified β Cep and SPB stars in the low-metallicity Magellanic Clouds we seem to be left with the second case. We will in this context discuss recent findings of β Cep and SPB stars in the Magellanic Clouds and some possible solutions to the discrepancy between these observations and the theory. We also describe an ambitious project that we have initiated on the Small Magellanic Cloud open cluster NGC 371 which will help to evaluate these solutions.

Nuclear spin polarization of targets

International Nuclear Information System (INIS)

Happer, W.

1990-01-01

Lasers can be used to produce milligrams to grams of noble gas nuclei with spin polarizations in excess of 50%. These quantities are sufficient to be very useful targets in nuclear physics experiments. Alkali-metal atoms are used to capture the angular momentum of circularly polarized laser photons, and the alkali-metal atoms transfer their angular momentum to noble gas atoms in binary or three-body collisions. Non-radiative collisions between the excited alkali atoms and molecular quenching gases are essential to avoid radiation trapping. The spin exchange can involve gas-phase van der Waals molecules, consisting of a noble gas atom and an alkali metal atom. Surface chemistry is also of great importance in determining the wall-induced relaxation rates of the noble gases

Electromagnetic Behaviour of Metallic Wire Structures

CERN Document Server

Chui, S T

2013-01-01

Despite the recent development and interest in the photonics of metallic wire structures, the relatively simple concepts and physics often remain obscured or poorly explained to those who do not specialize in the field. Electromagnetic Behaviour of Metallic Wire Structures provides a clear and coherent guide to understanding these phenomena without excessive numerical calculations.   Including both background material and detailed derivations of the various different formulae applied, Electromagnetic Behaviour of Metallic Wire Structures describes how to extend basic circuit theory relating to voltages, currents, and resistances of metallic wire networks to include situations where the currents are no longer spatially uniform along the wire. This lays a foundation for a deeper understanding of the many new phenomena observed in meta-electromagnetic materials.   Examples of applications are included to support this new approach making Electromagnetic Behaviour of Metallic Wire Structures a comprehensive and ...

Explosive vaporization induced by high-power CO2-laser target interactions

International Nuclear Information System (INIS)

Hugenschmidt, M.; Vollrath, K.

1976-01-01

The interactions of high-power laser pulses with targets such as metals or dielectric materials causes a series of optical, thermal, and mechanical processes. Thereby, heating, melting, and vaporization can take place in a short time. At power densities of about 10 7 to several 10 8 W/cm 2 this can even be produced explosively. As compared to continuous ablation, this type of interaction can remove greater masses from the bulk of material. The investigations are performed by using an electron-beam preionized CO 2 -laser acting on different target materials. The energy of the laser pulses is about 30 J, the pulse-half-widths of the long-tail pulses 4 to 6 μs. Optical measurements yield some information on threshold values for these processes, for the formation and expansion of plasmas, and for the ejection of material in form of greater particles. High speed photographic techniques include a rotating mirror- and an image converter camera. Starting from shock-wave theory, gas dynamic equations (in unidimensional approximation) allow for a quantitative determination of the specific internal energies and pressures in the case of optical detonation. (orig.) [de

Secondary electron emission from metals and semi-conductor compounds

International Nuclear Information System (INIS)

Ono, Susumu; Kanaya, Koichi

1979-01-01

Attempt was made to present the sufficient solution of the secondary electron yield of metals and semiconductor compounds except insulators, applying the free electron scattering theory to the absorption of secondary electrons generated within a solid target. The paper is divided into the sections describing absorption coefficient and escape depth, quantitative characteristics of secondary yield, angular distribution of secondary electron emission, effect of incident angle to secondary yield, secondary electron yield transmitted, and lateral distribution of secondary electron emission, besides introduction and conclusion. The conclusions are as follows. Based on the exponential power law for screened atomic potential, secondary electron emission due to both primary and backscattered electrons penetrating into metallic elements and semi-conductive compounds is expressed in terms of the ionization loss in the first collision for escaping secondary electrons. The maximum yield and the corresponding primary energy can both consistently be derived as the functions of three parameters: atomic number, first ionization energy and backscattering coefficient. The yield-energy curve as a function of the incident energy and the backscattering coefficient is in good agreement with the experimental results. The energy dependence of the yield in thin films and the lateral distribution of secondary yield are derived as the functions of the backscattering coefficient and the primary energy. (Wakatsuki, Y.)

INTERACTION OF LASER RADIATION WITH MATTER AND OTHER LASER APPLICATIONS: Changes in the emission properties of metal targets during pulse-periodic laser irradiation

Science.gov (United States)

Konov, Vitalii I.; Pimenov, S. M.; Prokhorov, A. M.; Chapliev, N. I.

1988-02-01

A scanning electron microscope was used with a pulse-periodic CO2 laser to discover the laws governing the correlation of the modified microrelief of metal surfaces, subjected to the action of multiple laser pulses, with the emission of charged particles and the luminescence of the irradiated zone. It was established that the influence of sorption and laser-induced desorption on the emission signals may be manifested differently depending on the regime of current generation in the "target-vacuum chamber" circuit.

The Theory of the Reentrant Effect in Susceptibility of Cylindrical Mesoscopic Samples

International Nuclear Information System (INIS)

Gogadze, G.A.

2006-01-01

A theory has been developed to explain the anomalous behavior of the magnetic susceptibility of a normal metal-superconductor (NS) structure in weak magnetic fields at milli kelvin temperatures. The effect was discovered experimentally [A. C. Mota et al., Phys. Rev. Lett. 65, 1514 (1990)]. In cylindrical superconducting samples covered with a thin normal pure metal layer, the susceptibility exhibited a reentrant effect: it started to increase unexpectedly when the temperature was lowered below 100 mK. The effect was observed in mesoscopic NS structures when the N and S metals were in good electric contact. The theory proposed is essentially based on the properties of the Andreev levels in the normal metal. When the magnetic field (or temperature) changes, each of the Andreev levels coincides from time to time with the chemical potential of the metal. As a result, the state of the NS structure experiences strong degeneracy, and the quasiparticle density of states exhibits resonance spikes. This generates a large paramagnetic contribution to the susceptibility, which adds to the diamagnetic contribution, thus leading to the reentrant effect. The explanation proposed was obtained within the model of free electrons. The theory provides a good description of the experimental results

Transfer and accumulation of metals in a soil-diet-wood mouse food chain along a metal pollution gradient

International Nuclear Information System (INIS)

Rogival, Damien; Scheirs, Jan; Blust, Ronny

2007-01-01

We studied the accumulation and transfer of As, Cd, Cu, Pb and Zn in the compartments of a soil-diet-wood mouse (Apodemus sylvaticus) food chain at five sites located along a metal pollution gradient. We observed a clear gradient in metal exposure at increasing distance from the smelter in all compartments of the food chain for the non-essential metals. The gradient was less clear or absent for the essential metals in acorn and mice target tissues. Regression analysis showed overall strong relationships within the soil-diet and diet-wood mouse compartments for the non-essential metals, while relationships for the essential metals were weak or absent. Total metal in soil appeared as a better predictor for the diet metal content than the available metal fraction. Our results suggest a more important transfer of non-essential elements through the food chain than essential elements, which is probably a consequence of homeostatic control of the latter group. - Non-essential metal transfer through a soil-diet-wood mouse food chain is more important than essential metal transfer

Fatigue life of metal treated by magnetic field

International Nuclear Information System (INIS)

Zhao-Long, Liu; Hai-Yun, Hu; Tian-You, Fan; Xiu-San, Xing

2009-01-01

This paper investigates theoretically the influence of magnetization on fatigue life by using non-equilibrium statistical theory of fatigue fracture for metals. The fatigue microcrack growth rate is obtained from the dynamic equation of microcrack growth, where the influence of magnetization is described by an additional term in the potential energy of microcrack. The statistical value of fatigue life of metal under magnetic field is derived, which is expressed in terms of magnetic field and macrophysical as well as microphysical quantities. The fatigue life of AISI 4140 steel in static magnetic field from this theory is basically consistent with the experimental data. (cross-disciplinary physics and related areas of science and technology)

Target studies for the neutrino factory at the Rutherford Appleton laboratory

International Nuclear Information System (INIS)

Drumm, Paul; Densham, Chris; Bennett, Roger

2001-01-01

Target studies at the Rutherford Appleton Laboratory have concentrated on studies of a solid heavy metal target. The suggestion to use a radiatively cooled target which rotates in beam was made shortly after the first NuFact workshop as a means of dissipating large amounts of power at a high temperature, and as an alternative to the proposed water-cooled rotating band and liquid metal jet targets. This paper examines the proposed drive scheme for the target ring, which uses induced currents and magnetic forces to both levitate and drive the target. Estimates of the power required to levitate and drive the target ring and the forces exerted on the moving ring as it enters the target capture solenoid are given. One of the principle concerns in the operation of a solid target is the severe shock stress experienced due to the impact of an intense energetic proton beam in a short time compared to the transit time of sound in the material. Calculations of the stresses induced in the target ring and their evolution with time as well as an initial estimation of the expected power densities and stresses in an existing high power density target are presented

Rechargeable metal hydrides for spacecraft application

Science.gov (United States)

Perry, J. L.

1988-01-01

Storing hydrogen on board the Space Station presents both safety and logistics problems. Conventional storage using pressurized bottles requires large masses, pressures, and volumes to handle the hydrogen to be used in experiments in the U.S. Laboratory Module and residual hydrogen generated by the ECLSS. Rechargeable metal hydrides may be competitive with conventional storage techniques. The basic theory of hydride behavior is presented and the engineering properties of LaNi5 are discussed to gain a clear understanding of the potential of metal hydrides for handling spacecraft hydrogen resources. Applications to Space Station and the safety of metal hydrides are presented and compared to conventional hydride storage. This comparison indicates that metal hydrides may be safer and require lower pressures, less volume, and less mass to store an equivalent mass of hydrogen.

Theory meets experiment: Gas-phase chemistry of coinage metals

Czech Academy of Sciences Publication Activity Database

Roithová, J.; Schröder, Detlef

2009-01-01

Roč. 253, 5/6 (2009), s. 666-677 ISSN 0010-8545 R&D Projects: GA AV ČR KJB400550704; GA ČR GA203/08/1487 Institutional research plan: CEZ:AV0Z40550506 Keywords : catalysis * coinage metals * copper * gold * mass spectrometry Subject RIV: CC - Organic Chemistry Impact factor: 11.225, year: 2009

Pair potentials in liquid metals

International Nuclear Information System (INIS)

Faber, T.E.

1980-01-01

The argument which justifies the use of a pair potential to describe the structure-dependent term in the energy of liquid metals is briefly reviewed. Because there is an additional term in the energy which depends upon volume rather than structure, and because the pair potential itself is volume-dependent, the relationship between pair potential and observable properties such as pressure, bulk modulus and pair distribution function is more complicated for liquid metals than it is for molecular liquids. Perhaps for this reason, the agreement between pair potentials inferred from observable properties and pair potentials calculated by means of pseudo-potential theory is still far from complete. The pair potential concept is applicable only to simple liquid metals, in which the electron-ion interaction is weak. No attempt is made to discuss liquid transition and rare-earth metals, which are not simple in this sense. (author)

Dynamic modelling of heavy metals - time scales and target loads

NARCIS (Netherlands)

Posch, M.; Vries, de W.

2009-01-01

Over the past decade steady-state methods have been developed to assess critical loads of metals avoiding long-term risks in view of food quality and eco-toxicological effects on organisms in soils and surface waters. However, dynamic models are needed to estimate the times involved in attaining a

Metal Droplet Formation in Gas Metal Arc Welding

International Nuclear Information System (INIS)

Haidar, J.

2000-01-01

A two-dimensional dynamic treatment has been developed for description of arc and electrode properties in gas metal arc welding (GMAW). The theory is a unified treatment of the arc the welding wire anode and the cathode, and includes a detailed account of sheath effects near the anode. The wire anode is included as a dynamic entity and the volume of fluid method is used to handle the movement of the free surface of the molten metal at the tip of the wire, accounting for effects of surface tension, inertia, gravity, arc pressure, viscous drag force of the plasma, magnetic forces and Marangoni effect, and also for the effects of wire feed rate in GMAW. Results of calculations made for a mild steel wire of diameter 0.16 cm are in good agreement with experimental measurements of droplet diameter and droplet detachment frequency at currents between 150 and 330 A, which includes the transition between ''globular'' and ''spray'' transfer. Quantitative predictions are also made of the amount of metal vapour that is generated from the welding droplets at the tip of the welding wire. (author)

Heavy water jet target and a beryllium target for production of fast neutrons

International Nuclear Information System (INIS)

Logan, C.M.; Anderson, J.D.; Barschall, H.H.; Davis, J.C.

1975-01-01

A limitation on the neutron flux obtainable from proton or deuteron induced reactions is the heating of the target by the accelerated charged particles. The heat can be removed more easily if the target moves. The possibility of using a rotating Be target and a heavy water jet as a target for bombardment by 35-MeV deuterons was studied. In a thick Be metal target moving at 10 m/sec through such a beam of 1 cm diameter a temperature pulse of about 300 0 C will be produced by the 0.3 MW beam. The Be target should be able to withstand such a temperature pulse. A Be target suitable for 3 MW of power in a 1 cm diameter beam would require internal cooling and a higher velocity. A free jet of heavy water is also a possible target. Laser photographs of water jets in vacuum show small angles of divergence. The effect of heating by a 0.3 MW beam is probably not important because the temperature rise produced by the beam is small compared to the absolute temperature of the unheated jet. (auth)

Electronic excitations in metallic systems: from defect annihilation to track formation

International Nuclear Information System (INIS)

Dunlop, A.; Lesueur, D.

1991-01-01

This paper presents an overview of the effects of high electronic energy deposition in metallic targets irradiated with GeV heavy ions. The main result of these investigations is that high electronic excitations lead to various and sometimes conflicting effects according to the nature of the target: - partial annealing of the defects induced by elastic collisions, - creation of additional disorder, - phase transformation (tracks formation and amorphization), - anisotropic growth. These different effects of high electronic energy deposition in metallic targets are probably manifestations at various degrees of the same basic energy transfer process between the excited electrons and the target atoms. Up to now no theoretical model explains these effects. 24 refs

Four-Component Damped Density Functional Response Theory Study of UV/Vis Absorption Spectra and Phosphorescence Parameters of Group 12 Metal-Substituted Porphyrins.

Science.gov (United States)

Fransson, Thomas; Saue, Trond; Norman, Patrick

2016-05-10

The influences of group 12 (Zn, Cd, Hg) metal-substitution on the valence spectra and phosphorescence parameters of porphyrins (P) have been investigated in a relativistic setting. In order to obtain valence spectra, this study reports the first application of the damped linear response function, or complex polarization propagator, in the four-component density functional theory framework [as formulated in Villaume et al. J. Chem. Phys. 2010 , 133 , 064105 ]. It is shown that the steep increase in the density of states as due to the inclusion of spin-orbit coupling yields only minor changes in overall computational costs involved with the solution of the set of linear response equations. Comparing single-frequency to multifrequency spectral calculations, it is noted that the number of iterations in the iterative linear equation solver per frequency grid-point decreases monotonously from 30 to 0.74 as the number of frequency points goes from one to 19. The main heavy-atom effect on the UV/vis-absorption spectra is indirect and attributed to the change of point group symmetry due to metal-substitution, and it is noted that substitutions using heavier atoms yield small red-shifts of the intense Soret-band. Concerning phosphorescence parameters, the adoption of a four-component relativistic setting enables the calculation of such properties at a linear order of response theory, and any higher-order response functions do not need to be considered-a real, conventional, form of linear response theory has been used for the calculation of these parameters. For the substituted porphyrins, electronic coupling between the lowest triplet states is strong and results in theoretical estimates of lifetimes that are sensitive to the wave function and electron density parametrization. With this in mind, we report our best estimates of the phosphorescence lifetimes to be 460, 13.8, 11.2, and 0.00155 s for H2P, ZnP, CdP, and HgP, respectively, with the corresponding transition

Theory-driven intervention for changing personality: expectancy value theory, behavioral activation, and conscientiousness.

Science.gov (United States)

Magidson, Jessica F; Roberts, Brent W; Collado-Rodriguez, Anahi; Lejuez, C W

2014-05-01

Considerable evidence suggests that personality traits may be changeable, raising the possibility that personality traits most linked to health problems can be modified with intervention. A growing body of research suggests that problematic personality traits may be altered with behavioral intervention using a bottom-up approach. That is, by targeting core behaviors that underlie personality traits with the goal of engendering new, healthier patterns of behavior that, over time, become automatized and manifest in changes in personality traits. Nevertheless, a bottom-up model for changing personality traits is somewhat diffuse and requires clearer integration of theory and relevant interventions to enable real clinical application. As such, this article proposes a set of guiding principles for theory-driven modification of targeted personality traits using a bottom-up approach, focusing specifically on targeting the trait of conscientiousness using a relevant behavioral intervention, Behavioral Activation (BA), considered within the motivational framework of expectancy value theory (EVT). We conclude with a real case example of the application of BA to alter behaviors counter to conscientiousness in a substance-dependent patient, highlighting the EVT principles most relevant to the approach and the importance and viability of a theoretically driven, bottom-up approach to changing personality traits. (PsycINFO Database Record (c) 2014 APA, all rights reserved).

Metal ion sequestration: An exciting dimension for molecularly ...

African Journals Online (AJOL)

The use of a tight binding macrocyclic ligand to complex a metal ion so that this serves as receptee on the Molecularly Imprinted Polymer (MIP) receptor as described here affords a sequestration route for a targeted metal ion, with potential for environmental remediation and restoration applications. Ethylene glycol ...

Intrinsic Dirac half-metal and quantum anomalous Hall phase in a hexagonal metal-oxide lattice

Science.gov (United States)

Zhang, Shou-juan; Zhang, Chang-wen; Zhang, Shu-feng; Ji, Wei-xiao; Li, Ping; Wang, Pei-ji; Li, Sheng-shi; Yan, Shi-shen

2017-11-01

The quantum anomalous Hall (QAH) effect has attracted extensive attention due to time-reversal symmetry broken by a staggered magnetic flux emerging from ferromagnetic ordering and spin-orbit coupling. However, the experimental observations of the QAH effect are still challenging due to its small nontrivial bulk gap. Here, based on density functional theory and Berry curvature calculations, we propose the realization of intrinsic QAH effect in two-dimensional hexagonal metal-oxide lattice, N b2O3 , which is characterized by the nonzero Chern number (C =1 ) and chiral edge states. Spin-polarized calculations indicate that it exhibits a Dirac half-metal feature with temperature as large as TC=392 K using spin-wave theory. When the spin-orbit coupling is switched on, N b2O3 becomes a QAH insulator. Notably, the nontrivial topology is robust against biaxial strain with its band gap reaching up to Eg=75 meV , which is far beyond room temperature. A tight-binding model is further constructed to understand the origin of nontrivially electronic properties. Our findings on the Dirac half-metal and room-temperature QAH effect in the N b2O3 lattice can serve as an ideal platform for developing future topotronics devices.

Increase in the temperature of a laser plasma formed by two-frequency UV - IR irradiation of metal targets

International Nuclear Information System (INIS)

Antipov, A A; Grasyuk, Arkadii Z; Efimovskii, S V; Kurbasov, Sergei V; Losev, Leonid L; Soskov, V I

1998-01-01

An experimental investigation was made of a laser plasma formed by successive irradiation of a metal target with 30-ps UV and IR laser pulses. The UV prepulse, of 266 nm wavelength, was of relatively low intensity (∼ 10 12 W cm -2 ), whereas the intensity of an IR pulse, of 10.6 μm wavelength, was considerably higher (∼3 x 10 14 W cm -2 ) and it was delayed by 0 - 6 ns (the optimal delay was 2 ns). Such two-frequency UV - IR irradiation produced a laser plasma with an electron temperature 5 times higher than that of a plasma created by singe-frequency IR pulses of the same (∼3 x 10 14 W cm -2 ) intensity. (interaction of laser radiation with matter. laser plasma)

Introducing Grounded Theory into translation studies | Wehrmeyer ...

African Journals Online (AJOL)

This article introduces tenets of Grounded Theory into a reception-oriented model for translation studies, in which the basis of comparison (tertium comparationis) between source and target texts is constructed from target audience expectancy norms. The model is primarily designed for projects where conformity to target ...

Noble-Metal Chalcogenide Nanotubes

Directory of Open Access Journals (Sweden)

Nourdine Zibouche

2014-10-01

Full Text Available We explore the stability and the electronic properties of hypothetical noble-metal chalcogenide nanotubes PtS2, PtSe2, PdS2 and PdSe2 by means of density functional theory calculations. Our findings show that the strain energy decreases inverse quadratically with the tube diameter, as is typical for other nanotubes. Moreover, the strain energy is independent of the tube chirality and converges towards the same value for large diameters. The band-structure calculations show that all noble-metal chalcogenide nanotubes are indirect band gap semiconductors. The corresponding band gaps increase with the nanotube diameter rapidly approaching the respective pristine 2D monolayer limit.

Atomic bonding between metal and graphene

KAUST Repository

Wang, Hongtao; Feng, Qiong; Cheng, Yingchun; Yao, Yingbang; Wang, Qingxiao; Li, Kun; Schwingenschlö gl, Udo; Zhang, Xixiang; Yang, Wei

2013-01-01

and graphene, agreeing well with density functional theory studies. Single Cr atoms are located in the valleys of a zigzag edge, and few-atom ensembles preferentially form atomic chains by self-assembly. Low migration barriers lead to rich dynamics of metal

Effective medium theory principles and applications

CERN Document Server

Choy, Tuck C

2015-01-01

Effective medium theory dates back to the early days of the theory of electricity. Faraday in 1837 proposed one of the earliest models for a composite metal-insulator dielectric and around 1870 Maxwell and later Garnett (1904) developed models to describe a composite or mixed material medium. The subject has been developed considerably since and while the results are useful for predicting materials performance, the theory can also be used in a wide range of problems in physics and materials engineering. This book develops the topic of effective medium theory by bringing together the essentials of both the static and the dynamical theory. Electromagnetic systems are thoroughly dealt with, as well as related areas such as the CPA theory of alloys, liquids, the density functional theory etc., with applications to ultrasonics, hydrodynamics, superconductors, porous media and others, where the unifying aspects of the effective medium concept are emphasized. In this new second edition two further chapters have been...

Stability of biogenic metal(loid) nanomaterials related to the colloidal stabilization theory of chemical nanostructures.

Science.gov (United States)

Piacenza, Elena; Presentato, Alessandro; Turner, Raymond J

2018-02-25

In the last 15 years, the exploitation of biological systems (i.e. plants, bacteria, mycelial fungi, yeasts, and algae) to produce metal(loid) (Me)-based nanomaterials has been evaluated as eco-friendly and a cost-effective alternative to the chemical synthesis processes. Although the biological mechanisms of biogenic Me-nanomaterial (Bio-Me-nanomaterials) production are not yet completely elucidated, a key advantage of such bio-nanostructures over those chemically synthesized is related to their natural thermodynamic stability, with several studies ascribed to the presence of an organic layer surrounding these Bio-Me-nanostructures. Different macromolecules (e.g. proteins, peptides, lipids, DNA, and polysaccharides) or secondary metabolites (e.g. flavonoids, terpenoids, glycosides, organic acids, and alkaloids) naturally produced by organisms have been indicated as main contributors to the stabilization of Bio-Me-nanostructures. Nevertheless, the chemical-physical mechanisms behind the ability of these molecules in providing stability to Bio-Me-nanomaterials are unknown. In this context, transposing the stabilization theory of chemically synthesized Me-nanomaterials (Ch-Me-nanomaterials) to biogenic materials can be used towards a better comprehension of macromolecules and secondary metabolites role as stabilizing agents of Bio-Me-nanomaterials. According to this theory, nanomaterials are generally featured by high thermodynamic instability in suspension, due to their high surface area and surface energy. This feature leads to the necessity to stabilize chemical nanostructures, even during or directly after their synthesis, through the development of (i) electrostatic, (ii) steric, or (iii) electrosteric interactions occurring between molecules and nanomaterials in suspension. Based on these three mechanisms, this review is focused on parallels between the stabilization of biogenic or chemical nanomaterials, suggesting which chemical-physical mechanisms may be

Development of LEU targets for 99Mo production and their chemical processing status 1989

International Nuclear Information System (INIS)

Vandegrift, G.F.; Kwok, J.D.; Chamberlain, D.B.; Hoh, J.C.; Streets, E.W.; Vogler, S.; Thresh, H.R.; Domagala, R.F.; Wiencek, T.C.; Matos, J.E.

1991-01-01

Most of the world's supply of Tc-99m for medical purposes is currently produced from Mo-99 derived from the fissioning of high enriched uranium (HEU). Substitution of low enriched uranium (LEU) silicide fuel for the HEU alloy and aluminide fuels used in current target designs will allow equivalent Mo-99 yields with no change in target geometries. Substitution of uranium metal will also allow the substitution of LEU for HEU. Efforts performed in 1989 focused on (1) fabrication of a uranium metal target by Hot Isostatic Pressing uranium metal foil to zirconium, (2) experimental investigation of the dissolution step for U 3 Si 2 targets, allowing us to present a conceptual design for the dissolution process and equipment, and (3) investigation of the procedures used to reclaim irradiated uranium from Mo-production targets, allowing us to further analyze the waste and by-product problems associated with the substitution of LEU for HEU. (orig.)

Who confronts prejudice?: the role of implicit theories in the motivation to confront prejudice.

Science.gov (United States)

Rattan, Aneeta; Dweck, Carol S

2010-07-01

Despite the possible costs, confronting prejudice can have important benefits, ranging from the well-being of the target of prejudice to social change. What, then, motivates targets of prejudice to confront people who express explicit bias? In three studies, we tested the hypothesis that targets who hold an incremental theory of personality (i.e., the belief that people can change) are more likely to confront prejudice than targets who hold an entity theory of personality (i.e., the belief that people have fixed traits). In Study 1, targets' beliefs about the malleability of personality predicted whether they spontaneously confronted an individual who expressed bias. In Study 2, targets who held more of an incremental theory reported that they would be more likely to confront prejudice and less likely to withdraw from future interactions with an individual who expressed prejudice. In Study 3, we manipulated implicit theories and replicated these findings. By highlighting the central role that implicit theories of personality play in targets' motivation to confront prejudice, this research has important implications for intergroup relations and social change.

Investigation into stress wave propagation in metal foams

Directory of Open Access Journals (Sweden)

Li Lang

2015-01-01

Full Text Available The aim of this study is to investigate stress wave propagation in metal foams under high-speed impact loading. Three-dimensional Voronoi model is established to represent real closed-cell foam. Based on the one-dimensional stress wave theory and Voronoi model, a numerical model is developed to calculate the velocity of elastic wave and shock wave in metal foam. The effects of impact velocity and relative density of metal foam on the stress wave propagation in metal foams are explored respectively. The results show that both elastic wave and shock wave propagate faster in metal foams with larger relative density; with increasing the impact velocity, the shock wave propagation velocity increase, but the elastic wave propagation is not sensitive to the impact velocity.

X-ray tube targets

International Nuclear Information System (INIS)

Hirsch, H.H.

1980-01-01

In rotary targets for X-ray tubes warping is a problem which causes X-ray deficiency. A rotary target is described in which warping is reduced by using alloys of molybdenum with 0.05 to 10% iron, silicon, cobalt, tantalum, niobium, hafnium, stable metal oxide or mixture thereof. Suitable mixtures are 0.5 to 10% of tantalum, niobium or hafnium with from 0.5 to 5% yttrium oxide, or 0.05 to 0.3% of cobalt or silicon. Optionally 0.1 to 5% by weight of additional material may be alloyed with the molybdenum, such as tantalum or hafnium carbides. (author)

Bulk viscosity and ultrasonic attenuation in liquid metals

International Nuclear Information System (INIS)

Awasthi, O.N.; Murthy, B.V.S.

1984-11-01

Ultrasonic attenuation in simple liquid metals has been investigated using the thermodynamic theory of relaxation processes incorporating the concept of a two state model for the liquid near the melting point. Agreement of the results with the experimental values of the ultrasonic attenuation and bulk viscosity indicates that this might be an appropriate approach to explain the excess attenuation of ultrasonic waves in liquid metals. (author)

Hydrolysis of metal ions. Vol. 1 and 2

Energy Technology Data Exchange (ETDEWEB)

Brown, Paul L. [Geochem Australia, Kiama, NSW (Australia); Ekberg, Christian [Chalmers Univ. of Technology, Goeteborg (Sweden). Nuclear Chemistry/Industrial Materials Recycling

2016-07-01

Filling the need for a comprehensive treatment that covers the theory, methods and the different types of metal ion complexes with water (hydrolysis), this handbook and ready reference is authored by a nuclear chemist from academia and an industrial geochemist. The book includes both cation and anion complexes, and approaches the topic of metal ion hydrolysis by first covering the background, before proceeding with an overview of the dissociation of water and then all different metal-water hydrolysis complexes and compounds. A must-have for scientists in academia and industry working on this interdisciplinary topic.

Continuum model of tensile fracture of metal melts and its application to a problem of high-current electron irradiation of metals

International Nuclear Information System (INIS)

Mayer, Alexander E.; Mayer, Polina N.

2015-01-01

A continuum model of the metal melt fracture is formulated on the basis of the continuum mechanics and theory of metastable liquid. A character of temperature and strain rate dependences of the tensile strength that is predicted by the continuum model is verified, and parameters of the model are fitted with the use of the results of the molecular dynamics simulations for ultra-high strain rates (≥1–10/ns). A comparison with experimental data from literature is also presented for Al and Ni melts. Using the continuum model, the dynamic tensile strength of initially uniform melts of Al, Cu, Ni, Fe, Ti, and Pb within a wide range of strain rates (from 1–10/ms to 100/ns) and temperatures (from melting temperature up to 70–80% of critical temperature) is calculated. The model is applied to numerical investigation of a problem of the high-current electron irradiation of Al, Cu, and Fe targets

The theory of quantum liquids

CERN Document Server

Nozières, Philippe

1999-01-01

Originally published as two separate volumes, The Theory of Quantum Liquids is a classic text that attempts to describe the qualitative and unifying aspects of an extremely broad and diversified field. Volume I deals with 'normal' Fremi liquids, such as 3He and electrons in metals. Volume II consists of a detailed treatment of Bose condensation and liquid 4He, including the development of a Bose liquid theory and a microscopic basis for the two-fluid model, and the description of the elementary excitations of liquid HeII.

Using deviance regulation theory to target marijuana use intentions among college students.

Science.gov (United States)

Dvorak, Robert D; Raeder, Cody A; Kramer, Matthew P; Sargent, Emily; Stevenson, Brittany L; Helmy, Mai

2018-02-01

Several large epidemiological studies have shown increasing trends on a number of indices of marijuana use among college age samples. This may be due to changing attitudes about marijuana use linked to legalization efforts. Interventions that can target problematic use on a broad scale are lacking. Recent research has shown that deviance regulation theory (DRT) can be used to design effective web-based substance use interventions. DRT relies on the interplay between perceived norms and an appropriately framed message about the given behavior. The current study examines the use of DRT to change marijuana use intentions. Participants (n = 694 college students) completed measures of marijuana use and marijuana use norms. They were then assigned to receive a positively framed message about marijuana abstainers or a negatively framed message about marijuana users. Following the manipulation, participants rated intentions to use marijuana over the next three months. Consistent with DRT, there was an interaction between message frame and marijuana use norms. The positive frame attenuated the association between marijuana use norms and use intentions. A negative frame resulted in the lowest levels of use intentions among those with low use norms. Results suggest that DRT may be used to modify use intentions in college students, a population that has shown increasing rates of use. (PsycINFO Database Record (c) 2018 APA, all rights reserved).

Separations chemistry of toxic metals

International Nuclear Information System (INIS)

Smith, P.; Barr, M.; Barrans, R.

1996-01-01

Sequestering and removing toxic metal ions from their surroundings is an increasingly active area of research and is gaining importance in light of current environmental contamination problems both within the DOE complex and externally. One method of separating metal ions is to complex them to a molecule (a ligand or chelator) which exhibits specific binding affinity for a toxic metal, even in the presence of other more benign metals. This approach makes use of the sometimes subtle differences between toxic and non-toxic metals resulting from variations in size, charge and shape. For example, toxic metals such as chromium, arsenic, and technetium exist in the environment as oxyanions, negatively charged species with a characteristic tetrahedral shape. Other toxic metals such as actinides and heavy metals are positively charged spheres with specific affinities for particular donor atoms such as oxygen (for actinides) and nitrogen (for heavy metals). In most cases the toxic metals are found in the presence of much larger quantities of less toxic metals such as sodium, calcium and iron. The selectivity of the chelators is critical to the goal of removing the toxic metals from their less toxic counterparts. The approach was to build a ligand framework that complements the unique characteristics of the toxic metal (size, charge and shape) while minimizing interactions with non-toxic metals. The authors have designed ligands exhibiting specificity for the target metals; they have synthesized, characterized and tested these ligands; and they have shown that they exhibit the proposed selectivity and cooperative binding effects

Heavy metals adsorption on rolling mill scale; Adsorcion de metales pesados sobre cascarill de laminacion

Energy Technology Data Exchange (ETDEWEB)

Lopez, F. A.; Martin, M. I.; Perez, C.; Lopez-Delgado, A.; Alguacil, E. J.

2003-07-01

A great quantity of industries are responsible for contaminating the environment with the heavy metals which are containing in their wastewaters. The recovery of these metals is both from an environmental and economical points of view of the upmost interest. A study is made of the use of mill scale-originating in the hot rolling of steel-as an adsorbent for the removal of heavy metals from liquid effluents. The adsorption of Zn''2+, Cd''2+ y Pb''2+ on the rolling mill scale was investigated by determination of adsorption isotherms. The effect of time, equilibrium temperature and concentration of metal solution on mill scale adsorption efficiency was evaluated. The adsorption process was analysed using the theories of Langmuir and Freundlich. Desorption process of metals from loaded mill scales was also studied using several doser bent at different experimental conditions. It has been proved that the mill scale is an effective adsorbent for the cations studies in aqueous solutions within the range of the working concentrations. (Author) 32 refs.

Development of annular targets for 99Mo production

International Nuclear Information System (INIS)

Conner, C.; Lewandowski, E.F.; Snelgrove, J.L.; Liberatore, M.W.; Walker, D.E.; Wiencek, T.C.; McGann, D.J.; Hofman, G.L.; Vandegrift, G.F.

1999-01-01

During 1999, significant progress was made in the development of a low-enriched uranium (LEU) target for production of 99 Mo. Successful conversion requires an inexpensive, reliable target. To keep the target geometry the same when changing from high-enriched uranium (HEU) to LEU targets, a denser form of uranium is required in order to increase the amount of uranium per target by a factor of approximately five. Targets containing LEU in the form of a metal foil are being developed for producing 99 Mo from the fissioning of 235 U. A new annular target was developed this year, and seven targets were irradiated in the Indonesian RSG-GAS reactor. Results of development of this annular target and its performance during irradiation are described. (author)

A Nonvolume Preserving Plasticity Theory with Applications to Powder Metallurgy

Science.gov (United States)

Cassenti, B. N.

1983-01-01

A plasticity theory has been developed to predict the mechanical response of powder metals during hot isostatic pressing. The theory parameters were obtained through an experimental program consisting of hydrostatic pressure tests, uniaxial compression and uniaxial tension tests. A nonlinear finite element code was modified to include the theory and the results of themodified code compared favorably to the results from a verification experiment.

The surface energy of metals

DEFF Research Database (Denmark)

Vitos, Levente; Ruban, Andrei; Skriver, Hans Lomholt

1998-01-01

We have used density functional theory to establish a database of surface energies for low index surfaces of 60 metals in the periodic table. The data may be used as a consistent starting point for models of surface science phenomena. The accuracy of the database is established in a comparison...

Quantum theory of the solid state

CERN Document Server

Callaway, Joseph

1991-01-01

This new edition presents a comprehensive, up-to-date survey of the concepts and methods in contemporary condensed matter physics, emphasizing topics that can be treated by quantum mechanical methods. The book features tutorial discussions of a number of current research topics.Also included are updated treatments of topics that have developed significantly within the past several years, such as superconductivity, magnetic impurities in metals, methods for electronic structure calculations, magnetic ordering in insulators and metals, and linear response theory. Advanced level graduate students

Plasmon tsunamis on metallic nanoclusters.

Science.gov (United States)

Lucas, A A; Sunjic, M

2012-03-14

A model is constructed to describe inelastic scattering events accompanying electron capture by a highly charged ion flying by a metallic nanosphere. The electronic energy liberated by an electron leaving the Fermi level of the metal and dropping into a deep Rydberg state of the ion is used to increase the ion kinetic energy and, simultaneously, to excite multiple surface plasmons around the positively charged hole left behind on the metal sphere. This tsunami-like phenomenon manifests itself as periodic oscillations in the kinetic energy gain spectrum of the ion. The theory developed here extends our previous treatment (Lucas et al 2011 New J. Phys. 13 013034) of the Ar(q+)/C(60) charge exchange system. We provide an analysis of how the individual multipolar surface plasmons of the metallic sphere contribute to the formation of the oscillatory gain spectrum. Gain spectra showing characteristic, tsunami-like oscillations are simulated for Ar(15+) ions capturing one electron in distant collisions with Al and Na nanoclusters.

Metal complexes in cancer therapy – an update from drug design perspective

Directory of Open Access Journals (Sweden)

Ndagi U

2017-03-01

Full Text Available Umar Ndagi, Ndumiso Mhlongo, Mahmoud E Soliman Molecular Modelling and Drug Design Research Group, School of Health Sciences, University of KwaZulu-Natal, Westville, Durban, South Africa Abstract: In the past, metal-based compounds were widely used in the treatment of disease conditions, but the lack of clear distinction between the therapeutic and toxic doses was a major challenge. With the discovery of cisplatin by Barnett Rosenberg in 1960, a milestone in the history of metal-based compounds used in the treatment of cancers was witnessed. This forms the foundation for the modern era of the metal-based anticancer drugs. Platinum drugs, such as cisplatin, carboplatin and oxaliplatin, are the mainstay of the metal-based compounds in the treatment of cancer, but the delay in the therapeutic accomplishment of other metal-based compounds hampered the progress of research in this field. Recently, however, there has been an upsurge of activities relying on the structural information, aimed at improving and developing other forms of metal-based compounds and nonclassical platinum complexes whose mechanism of action is distinct from known drugs such as cisplatin. In line with this, many more metal-based compounds have been synthesized by redesigning the existing chemical structure through ligand substitution or building the entire new compound with enhanced safety and cytotoxic profile. However, because of increased emphasis on the clinical relevance of metal-based complexes, a few of these drugs are currently on clinical trial and many more are awaiting ethical approval to join the trial. In this review, we seek to give an overview of previous reviews on the cytotoxic effect of metal-based complexes while focusing more on newly designed metal-based complexes and their cytotoxic effect on the cancer cell lines, as well as on new approach to metal-based drug design and molecular target in cancer therapy. We are optimistic that the concept of selective

Scaling Relationships for Adsorption Energies of C2 Hydrocarbons on Transition Metal Surfaces

Energy Technology Data Exchange (ETDEWEB)

Jones, G

2011-08-18

Using density functional theory calculations we show that the adsorption energies for C{sub 2}H{sub x}-type adsorbates on transition metal surfaces scale with each other according to a simple bond order conservation model. This observation generalizes some recently recognized adsorption energy scaling laws for AH{sub x}-type adsorbates to unsaturated hydrocarbons and establishes a coherent simplified description of saturated as well as unsaturated hydrocarbons adsorbed on transition metal surfaces. A number of potential applications are discussed. We apply the model to the dehydrogenation of ethane over pure transition metal catalysts. Comparison with the corresponding full density functional theory calculations shows excellent agreement.

Heavy metals and metalloids as a cause for protein misfolding and aggregation.

Science.gov (United States)

Tamás, Markus J; Sharma, Sandeep K; Ibstedt, Sebastian; Jacobson, Therese; Christen, Philipp

2014-02-25

While the toxicity of metals and metalloids, like arsenic, cadmium, mercury, lead and chromium, is undisputed, the underlying molecular mechanisms are not entirely clear. General consensus holds that proteins are the prime targets; heavy metals interfere with the physiological activity of specific, particularly susceptible proteins, either by forming a complex with functional side chain groups or by displacing essential metal ions in metalloproteins. Recent studies have revealed an additional mode of metal action targeted at proteins in a non-native state; certain heavy metals and metalloids have been found to inhibit the in vitro refolding of chemically denatured proteins, to interfere with protein folding in vivo and to cause aggregation of nascent proteins in living cells. Apparently, unfolded proteins with motile backbone and side chains are considerably more prone to engage in stable, pluridentate metal complexes than native proteins with their well-defined 3D structure. By interfering with the folding process, heavy metal ions and metalloids profoundly affect protein homeostasis and cell viability. This review describes how heavy metals impede protein folding and promote protein aggregation, how cells regulate quality control systems to protect themselves from metal toxicity and how metals might contribute to protein misfolding disorders.

Summary of heavy ion theory

International Nuclear Information System (INIS)

Gavin, S.

1994-09-01

Can we study hot QCD using nuclear collisions? Can we learn about metallic hydrogen from the impact of comet Shoemaker-Levy 9 on Jupiter? The answer to both questions may surprise you exclamation point I summarize progress in relativistic heavy ion theory reported at DPF '94 in the parallel sessions

An interatomic potential for studying CuZr bulk metallic glasses

DEFF Research Database (Denmark)

Paduraru, Anca; Kenoufi, Abdel; Bailey, Nicholas

2007-01-01

-scale deformation events and may furthermore involve localization through formation of shear bands. In this paper, an Effective Medium Theory (EMT) potential optimized for modeling the mechanical and thermodynamic properties of CuZr bulk metallic glass is studied. The late transition metals crystallizing in close......The mechanical properties of BMGs are remarkably different from the ones of ordinary metallic alloys due to the atomic level disorder in the glassy state. Unlike crystalline materials plastic deformation in metallic glasses cannot be caused by lattice defects but takes place through atomic...

Hidden scale invariance of metals

DEFF Research Database (Denmark)

Hummel, Felix; Kresse, Georg; Dyre, Jeppe C.

2015-01-01

Density functional theory (DFT) calculations of 58 liquid elements at their triple point show that most metals exhibit near proportionality between the thermal fluctuations of the virial and the potential energy in the isochoric ensemble. This demonstrates a general “hidden” scale invariance...... of metals making the condensed part of the thermodynamic phase diagram effectively one dimensional with respect to structure and dynamics. DFT computed density scaling exponents, related to the Grüneisen parameter, are in good agreement with experimental values for the 16 elements where reliable data were...... available. Hidden scale invariance is demonstrated in detail for magnesium by showing invariance of structure and dynamics. Computed melting curves of period three metals follow curves with invariance (isomorphs). The experimental structure factor of magnesium is predicted by assuming scale invariant...

Ball lightning from atmospheric discharges via metal nanosphere oxidation: from soils, wood or metals.

Science.gov (United States)

Abrahamson, John

2002-01-15

The slow (diffusion-limited) oxidation of metal nanoparticles has previously been proposed as the mechanism for ball lightning energy release, and argued to be the result of a normal lightning strike on soil. Here this basic model of networked nanoparticles is detailed further, and extended to lightning strikes on metal structures, and also to the action of other storm-related discharges or man-made discharges. The basic model predicted the important properties of "average" observed ball lightning, and the extension in this paper also covers high-energy examples of ball lightning. Laboratory checks of the theory are described, and predictions given of what conditions are necessary for observing ball lightning in the laboratory. Key requirements of the model are a sheltered region near the strike foot and starting materials which can generate a metal vapour under intensive heating, including soil, wood or a metal structure. The evolution of hydrocarbons (often plastics) along with metal vapour can ensure the local survival of the metal vapour even in an oxidizing atmosphere. Subsequent condensation of this vapour to metallic nanoparticles in networks provides the coherence of a ball structure, which also releases light over an extended time. Also discussed is the passage of ball lightning through a sheet of building material, including glass, and its occasional charring of flesh on close contact.

Problems in particle theory

International Nuclear Information System (INIS)

Adler, S.L.; Wilczek, F.

1992-11-01

Members of the Institute have worked on a number of problems including the following: acceleration algorithms for the Monte Carlo analysis of lattice field, and gauge and spin theories, based on changes of variables specific to lattices of dimension 2 ell ; construction of quaternionic generalizations of complex quantum mechanics and field theory; wave functions for paired Hall states; black hole quantum mechanics; generalized target-space duality in curved string backgrounds; gauge symnmetry algebra of the N = 2 string; two-dimensional quantum gravity and associated string theories; organizing principles from which the signal processing of neural networks in the retina and cortex can be deduced; integrable systems of KdV type; and a theory for Kondo insulators

Uranium briquettes for irradiation target

Energy Technology Data Exchange (ETDEWEB)

Saliba-Silva, Adonis Marcelo; Garcia, Rafael Henrique Lazzari; Martins, Ilson Carlos; Carvalho, Elita Fontenele Urano de; Durazzo, Michelangelo, E-mail: saliba@ipen.b [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil)