WorldWideScience

Sample records for current density calculated

  1. Program Calculates Current Densities Of Electronic Designs

    Science.gov (United States)

    Cox, Brian

    1996-01-01

    PDENSITY computer program calculates current densities for use in calculating power densities of electronic designs. Reads parts-list file for given design, file containing current required for each part, and file containing size of each part. For each part in design, program calculates current density in units of milliamperes per square inch. Written by use of AWK utility for Sun4-series computers running SunOS 4.x and IBM PC-series and compatible computers running MS-DOS. Sun version of program (NPO-19588). PC version of program (NPO-19171).

  2. Calculations of current densities for neutral and doubly charged persubstituted benzenes using effective core potentials.

    Science.gov (United States)

    Rauhalahti, Markus; Taubert, Stefan; Sundholm, Dage; Liégeois, Vincent

    2017-03-08

    Magnetically induced current density susceptibilities and ring-current strengths have been calculated for neutral and doubly charged persubstituted benzenes C6X6 and C6X6(2+) with X = F, Cl, Br, I, At, SeH, SeMe, TeH, TeMe, and SbH2. The current densities have been calculated using the gauge-including magnetically induced current (GIMIC) method, which has been interfaced to the Gaussian electronic structure code rendering current density calculations using effective core potentials (ECP) feasible. Relativistic effects on the ring-current strengths have been assessed by employing ECP calculations of the current densities. Comparison of the ring-current strengths obtained in calculations on C6At6 and C6At6(2+) using relativistic and non-relativistic ECPs show that scalar relativistic effects have only a small influence on the ring-current strengths. Comparisons of the ring-current strengths and ring-current profiles show that the C6I6(2+), C6At6(2+), C6(SeH)6(2+), C6(SeMe)6(2+), C6(TeH)6(2+), C6(TeMe)6(2+), and C6(SbH2)6(2+) dications are doubly aromatic sustaining spatially separated ring currents in the carbon ring and in the exterior of the molecule. The C6I6(+) radical cation is also found to be doubly aromatic with a weaker ring current than obtained for the dication.

  3. Non-perturbative calculation of molecular magnetic properties within current-density functional theory.

    Science.gov (United States)

    Tellgren, E I; Teale, A M; Furness, J W; Lange, K K; Ekström, U; Helgaker, T

    2014-01-21

    We present a novel implementation of Kohn-Sham density-functional theory utilizing London atomic orbitals as basis functions. External magnetic fields are treated non-perturbatively, which enable the study of both magnetic response properties and the effects of strong fields, using either standard density functionals or current-density functionals-the implementation is the first fully self-consistent implementation of the latter for molecules. Pilot applications are presented for the finite-field calculation of molecular magnetizabilities, hypermagnetizabilities, and nuclear magnetic resonance shielding constants, focusing on the impact of current-density functionals on the accuracy of the results. Existing current-density functionals based on the gauge-invariant vorticity are tested and found to be sensitive to numerical details of their implementation. Furthermore, when appropriately regularized, the resulting magnetic properties show no improvement over standard density-functional results. An advantage of the present implementation is the ability to apply density-functional theory to molecules in very strong magnetic fields, where the perturbative approach breaks down. Comparison with high accuracy full-configuration-interaction results show that the inadequacies of current-density approximations are exacerbated with increasing magnetic field strength. Standard density-functionals remain well behaved but fail to deliver high accuracy. The need for improved current-dependent density-functionals, and how they may be tested using the presented implementation, is discussed in light of our findings.

  4. Non-perturbative calculation of molecular magnetic properties within current-density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Tellgren, E. I., E-mail: erik.tellgren@kjemi.uio.no; Lange, K. K.; Ekström, U.; Helgaker, T. [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo (Norway); Teale, A. M., E-mail: andrew.teale@nottingham.ac.uk [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo (Norway); School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD (United Kingdom); Furness, J. W. [School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD (United Kingdom)

    2014-01-21

    We present a novel implementation of Kohn–Sham density-functional theory utilizing London atomic orbitals as basis functions. External magnetic fields are treated non-perturbatively, which enable the study of both magnetic response properties and the effects of strong fields, using either standard density functionals or current-density functionals—the implementation is the first fully self-consistent implementation of the latter for molecules. Pilot applications are presented for the finite-field calculation of molecular magnetizabilities, hypermagnetizabilities, and nuclear magnetic resonance shielding constants, focusing on the impact of current-density functionals on the accuracy of the results. Existing current-density functionals based on the gauge-invariant vorticity are tested and found to be sensitive to numerical details of their implementation. Furthermore, when appropriately regularized, the resulting magnetic properties show no improvement over standard density-functional results. An advantage of the present implementation is the ability to apply density-functional theory to molecules in very strong magnetic fields, where the perturbative approach breaks down. Comparison with high accuracy full-configuration-interaction results show that the inadequacies of current-density approximations are exacerbated with increasing magnetic field strength. Standard density-functionals remain well behaved but fail to deliver high accuracy. The need for improved current-dependent density-functionals, and how they may be tested using the presented implementation, is discussed in light of our findings.

  5. 4-Component relativistic calculation of the magnetically induced current density in the group 15 heteroaromatic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Bast, Radovan; Juselius, Jonas [Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Tromso, N-9037 Tromso (Norway); Saue, Trond [Institut de Chimie de Strasbourg, CNRS et Universite Louis Pasteur, Laboratoire de Chimie Quantique, 4, rue Blaise Pascal, BP 1032, F-67070 Strasbourg (France)], E-mail: tsaue@chimie.u-strasbg.fr

    2009-02-17

    We present a 4-component relativistic implementation for calculating the magnetically induced current density within Hartree-Fock and Kohn-Sham linear response theory using a common gauge origin. We demonstrate how the current density can be decomposed into paramagnetic and diamagnetic contributions by calculating separately the contributions from rotations between positive-energy orbitals and contributions from rotations between the occupied positive-energy orbitals and the virtual negative-energy orbitals, respectively. This methodology is applied to the study of the magnetically induced current density in benzene and the group 15 heteroaromatic compounds C{sub 5}H{sub 5}E (E = N, P, As, Sb, Bi). Quantitative values for the magnetically induced ring currents are obtained by numerical integration over the current flow. We have found that the diatropic ring current is sustained for the entire series of the group 15 heteroaromatic compounds-the induced ring current susceptibility of bismabenzene being 76% of the benzene result. Having employed two hybrid and two nonhybrid generalized gradient approximation functionals, the results are found to be rather insensitive to the choice of the density functional approximation. The relativistic effect is relatively small, reaching its maximum of 8% for bismabenzene. The presented 4-component relativistic methodology opens up the possibility to visualize magnetically induced current densities of aromatic heavy-element systems with both scalar relativistic and spin-orbit effects included.

  6. Ion Current Density Calculation of the Inductive Radio Frequency Ion Source

    Directory of Open Access Journals (Sweden)

    V.I. Voznyi

    2012-10-01

    Full Text Available A radio-frequency (RF inductive ion source at 27.12 MHz is investigated. With a global model of the argon discharge, plasma density, electron temperature and ion current density of the ion source is calculated in relation to absorbed RF power and gas pressure as a discharge chamber size changes. It is found that ion beam current density grows as the discharge chamber size decreases. Calculations show that in the RF source with a discharge chamber 30 mm in diameter and 35 mm long the ion current density is 40 mA/cm2 at 100 W of absorbed RF power and 7 mTorr of pressure, and agrees well with experimentally measured value of 43 mA/cm2. With decreasing discharge chamber diameter to 15 mm ion current density can reach 85 mA/cm2 at absorbed RF power of 100 W.

  7. Gauge-Origin Independent Calculations of the Anisotropy of the Magnetically Induced Current Densities.

    Science.gov (United States)

    Fliegl, Heike; Jusélius, Jonas; Sundholm, Dage

    2016-07-21

    Gauge-origin independent current density susceptibility tensors have been computed using the gauge-including magnetically induced current (GIMIC) method. The anisotropy of the magnetically induced current density (ACID) functions constructed from the current density susceptibility tensors are therefore gauge-origin independent. The ability of the gauge-origin independent ACID function to provide quantitative information about the current flow along chemical bonds has been assessed by integrating the cross-section area of the ACID function in the middle of chemical bonds. Analogously, the current strength susceptibility passing a given plane through the molecule is obtained by numerical integration of the current flow parallel to the normal vector of the integration plane. The cross-section area of the ACID function is found to be strongly dependent on the exact location of the integration plane, which is in sheer contrast to the calculated ring-current strength susceptibilities that are practically independent of the chosen position of the integration plane. The gauge-origin independent ACID functions plotted for different isosurface values show that a visual assessment of the current flow and degree of aromaticity depends on the chosen isosurface. The present study shows that ACID functions are not an unambiguous means to estimate the degree of molecular aromaticity according to the magnetic criterion and to determine the current pathway of complex molecular rings.

  8. A novel hybrid FEM-BEM method for 3D eddy current field calculation using current density J

    Institute of Scientific and Technical Information of China (English)

    LIU; Zhizhen(刘志珍); WANG; Yanzhang(王衍章); JIA; Zhiping(贾智平); SUN; Yingming(孙英明)

    2003-01-01

    This paper introduces a novel hybrid FEM-BEM method for calculating 3D eddy current field. In the eddy current region, the eddy current density J is solved by the finite element method (FEM) which is discretized by brick finite element mesh, while in the eddy current free region, the magnetic field intensity H is solved by the boundary element method (BEM) which is discretized by rectangular boundary element mesh. Under the boundary conditions, an algebraic equation group is obtained that only includes J by eliminating H. This method has many advantages over traditional ones, such as fewer variables, more convenient coupling between the FEM and the BEM and wider application to multiply-connected regions. The calculated values of two models are in good agreement with experimental results. This shows the validity of our method.

  9. Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory

    DEFF Research Database (Denmark)

    Sharma, S.; Pittalis, S.; Kurth, S.;

    2007-01-01

    The relative merits of current-spin-density- and spin-density-functional theory are investigated for solids treated within the exact-exchange-only approximation. Spin-orbit splittings and orbital magnetic moments are determined at zero external magnetic field. We find that for magnetic (Fe, Co...

  10. New insights into aromatic pathways of carbachlorins and carbaporphyrins based on calculations of magnetically induced current densities.

    Science.gov (United States)

    Benkyi, Isaac; Fliegl, Heike; Valiev, Rashid R; Sundholm, Dage

    2016-04-28

    Magnetically induced current densities have been calculated and analyzed for a number of synthesized carbachlorins and carbaporphyrins using density functional theory and the gauge including magnetically induced current (GIMIC) method. Aromatic properties have been determined by using accurate numerical integration of the current flow yielding reliable current strengths and pathways that are related to the degree of aromaticity and the aromatic character of the studied molecules. All investigated compounds are found to be aromatic. However, the obtained aromatic pathways differ from those previously deduced from spectroscopic data and magnetic shielding calculations. For all studied compounds, the ring current divides into an outer and an inner branch at each pyrrolic subring, showing that all π-electrons of the pyrrolic rings take part in the delocalization pathway. The calculations do not support the common notion that the main share of the current takes the inner route at the pyrrolic rings without an inner hydrogen and follows an 18π aromatic pathway. The aromatic pathways of the investigated carbaporphyrins and carbachlorins are very similar, since the current strength via the Cβ[double bond, length as m-dash]Cβ' bond of the cyclopentadienyl ring of the carbaporphyrins is almost as weak as the current density passing the corresponding saturated Cβ-Cβ' bond of the carbachlorins.

  11. Unified analytical expressions for calculating resonant frequencies, transimpedances, and equivalent input noise current densities of tuned receiver front ends

    DEFF Research Database (Denmark)

    Liu, Qing Zhong

    1992-01-01

    Unified analytical expressions have been derived for calculating the resonant frequencies, transimpedance and equivalent input noise current densities of the four most widely used tuned optical receiver front ends built with FETs and p-i-n diodes. A more accurate FET model has been used to improve...

  12. Unified analytical expressions for calculating resonant frequencies, transimpedances, and equivalent input noise current densities of tuned receiver front ends

    OpenAIRE

    1992-01-01

    Unified analytical expressions have been derived for calculating the resonant frequencies, transimpedance and equivalent input noise current densities of the four most widely used tuned optical receiver front ends built with FETs and p-i-n diodes. A more accurate FET model has been used to improve the accuracy of the analysis. The Miller capacitance has been taken into account, and its impact on the performances of the tuned front ends has been demonstrated. The accuracy of the expressions ha...

  13. Current interruption transients calculation

    CERN Document Server

    Peelo, David F

    2014-01-01

    Provides an original, detailed and practical description of current interruption transients, origins, and the circuits involved, and how they can be calculated Current Interruption Transients Calculationis a comprehensive resource for the understanding, calculation and analysis of the transient recovery voltages (TRVs) and related re-ignition or re-striking transients associated with fault current interruption and the switching of inductive and capacitive load currents in circuits. This book provides an original, detailed and practical description of current interruption transients, origins,

  14. Calculated spinal cord electric fields and current densities for possible neurite regrowth from quasi-DC electrical stimulation.

    Science.gov (United States)

    Greenebaum, Ben

    2015-12-01

    The prime goal of this work was to model essentially steady (DC) fields from electrodes, implanted in several ways, which have been suggested as possible means to encourage nerve fiber regrowth in spinal cord injuries. A simplified model of the human spinal cord in the lumbar region and the SEMCAD-X computer program were used to calculate electric field and current density patterns from electrodes outside vertebrae and those inserted extradurally within the spinal canal. DC electric fields guide nerve growth in developing organisms and in vitro. They also have been shown to encourage healing of injured peripheral nerves, and application of a longitudinal field has been used in attempts to bridge spinal cord injuries. When calculated results are scaled to the experimental level used in the literature, all modeled electrodes produced fields in the spinal cord below fields needed in the literature for stimulation of spinal as well as peripheral nerve growth in vitro, in dogs, and in a published clinical human trial. The highly-conducting cerebrospinal fluid appeared to provide effective shielding; there was also a very high degree of polarization at electrodes. © 2015 Wiley Periodicals, Inc.

  15. Density functional calculations of nanoscale conductance

    Energy Technology Data Exchange (ETDEWEB)

    Koentopp, Max; Chang, Connie [Department of Chemistry and Chemical Biology, Rutgers University, 610 Taylor Road, Piscataway, NJ 08854 (United States); Burke, Kieron [Department of Chemistry, UC Irvine, 1102 Natural Sciences 2, Irvine, CA 92697 (United States); Car, Roberto [Department of Chemistry and Princeton Institute for the Science and Technology of Materials (PRISM), Princeton University, Princeton, NJ 08544 (United States)

    2008-02-27

    Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When molecules are weakly coupled to leads, local and gradient-corrected approximations fail, as the Kohn-Sham levels are misaligned. In the weak bias regime, exchange-correlation corrections to the current are missed by the standard methodology. For finite bias, a new methodology for performing calculations can be rigorously derived using an extension of time-dependent current density functional theory from the Schroedinger equation to a master equation. (topical review)

  16. Minimax Current Density Coil Design

    CERN Document Server

    Poole, Michael; Lopez, Hector Sanchez; Ng, Michael; Crozier, Stuart; 10.1088/0022-3727/43/9/095001

    2010-01-01

    'Coil design' is an inverse problem in which arrangements of wire are designed to generate a prescribed magnetic field when energized with electric current. The design of gradient and shim coils for magnetic resonance imaging (MRI) are important examples of coil design. The magnetic fields that these coils generate are usually required to be both strong and accurate. Other electromagnetic properties of the coils, such as inductance, may be considered in the design process, which becomes an optimization problem. The maximum current density is additionally optimized in this work and the resultant coils are investigated for performance and practicality. Coils with minimax current density were found to exhibit maximally spread wires and may help disperse localized regions of Joule heating. They also produce the highest possible magnetic field strength per unit current for any given surface and wire size. Three different flavours of boundary element method that employ different basis functions (triangular elements...

  17. Kernel current source density method.

    Science.gov (United States)

    Potworowski, Jan; Jakuczun, Wit; Lȩski, Szymon; Wójcik, Daniel

    2012-02-01

    Local field potentials (LFP), the low-frequency part of extracellular electrical recordings, are a measure of the neural activity reflecting dendritic processing of synaptic inputs to neuronal populations. To localize synaptic dynamics, it is convenient, whenever possible, to estimate the density of transmembrane current sources (CSD) generating the LFP. In this work, we propose a new framework, the kernel current source density method (kCSD), for nonparametric estimation of CSD from LFP recorded from arbitrarily distributed electrodes using kernel methods. We test specific implementations of this framework on model data measured with one-, two-, and three-dimensional multielectrode setups. We compare these methods with the traditional approach through numerical approximation of the Laplacian and with the recently developed inverse current source density methods (iCSD). We show that iCSD is a special case of kCSD. The proposed method opens up new experimental possibilities for CSD analysis from existing or new recordings on arbitrarily distributed electrodes (not necessarily on a grid), which can be obtained in extracellular recordings of single unit activity with multiple electrodes.

  18. Realistic level density calculation for heavy nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Cerf, N. [Institut de Physique Nucleaire, Orsay (France); Pichon, B. [Observatoire de Paris, Meudon (France); Rayet, M.; Arnould, M. [Institut d`Astronomie et d`Astrophysique, Bruxelles (Belgium)

    1994-12-31

    A microscopic calculation of the level density is performed, based on a combinatorial evaluation using a realistic single-particle level scheme. This calculation relies on a fast Monte Carlo algorithm, allowing to consider heavy nuclei (i.e., large shell model spaces) which could not be treated previously in combinatorial approaches. An exhaustive comparison of the predicted neutron s-wave resonance spacings with experimental data for a wide range of nuclei is presented.

  19. Perturbation calculation of thermodynamic density of states.

    Science.gov (United States)

    Brown, G; Schulthess, T C; Nicholson, D M; Eisenbach, M; Stocks, G M

    2011-12-01

    The density of states g (ε) is frequently used to calculate the temperature-dependent properties of a thermodynamic system. Here a derivation is given for calculating the warped density of states g*(ε) resulting from the addition of a perturbation. The method is validated for a classical Heisenberg model of bcc Fe and the errors in the free energy are shown to be second order in the perturbation. Taking the perturbation to be the difference between a first-principles quantum-mechanical energy and a corresponding classical energy, this method can significantly reduce the computational effort required to calculate g(ε) for quantum systems using the Wang-Landau approach.

  20. Pressure Correction in Density Functional Theory Calculations

    CERN Document Server

    Lee, S H

    2008-01-01

    First-principles calculations based on density functional theory have been widely used in studies of the structural, thermoelastic, rheological, and electronic properties of earth-forming materials. The exchange-correlation term, however, is implemented based on various approximations, and this is believed to be the main reason for discrepancies between experiments and theoretical predictions. In this work, by using periclase MgO as a prototype system we examine the discrepancies in pressure and Kohn-Sham energy that are due to the choice of the exchange-correlation functional. For instance, we choose local density approximation and generalized gradient approximation. We perform extensive first-principles calculations at various temperatures and volumes and find that the exchange-correlation-based discrepancies in Kohn-Sham energy and pressure should be independent of temperature. This implies that the physical quantities, such as the equation of states, heat capacity, and the Gr\\"{u}neisen parameter, estimat...

  1. Enhancing critical current density of cuprate superconductors

    Science.gov (United States)

    Chaudhari, Praveen

    2015-06-16

    The present invention concerns the enhancement of critical current densities in cuprate superconductors. Such enhancement of critical current densities include using wave function symmetry and restricting movement of Abrikosov (A) vortices, Josephson (J) vortices, or Abrikosov-Josephson (A-J) vortices by using the half integer vortices associated with d-wave symmetry present in the grain boundary.

  2. Linear Scaling Density Functional Calculations with Gaussian Orbitals

    Science.gov (United States)

    Scuseria, Gustavo E.

    1999-01-01

    Recent advances in linear scaling algorithms that circumvent the computational bottlenecks of large-scale electronic structure simulations make it possible to carry out density functional calculations with Gaussian orbitals on molecules containing more than 1000 atoms and 15000 basis functions using current workstations and personal computers. This paper discusses the recent theoretical developments that have led to these advances and demonstrates in a series of benchmark calculations the present capabilities of state-of-the-art computational quantum chemistry programs for the prediction of molecular structure and properties.

  3. Critical current densities in superconducting materials

    Indian Academy of Sciences (India)

    P Chaddah

    2003-02-01

    We discuss recent research in the area of critical current densities $(J_C)$ in superconductors. This shall cover recent work on newly discovered superconductors, as well as on the magnetic-field dependence of $J_C$.

  4. Burnout current density of bismuth nanowires

    Science.gov (United States)

    Cornelius, T. W.; Picht, O.; Müller, S.; Neumann, R.; Völklein, F.; Karim, S.; Duan, J. L.

    2008-05-01

    Single bismuth nanowires with diameters ranging from 100nmto1μm were electrochemically deposited in ion track-etched single-pore polycarbonate membranes. The maximum current density the wires are able to carry was investigated by ramping up the current until failure occurred. It increases by three to four orders of magnitude for nanowires embedded in the template compared to bulk bismuth and rises with diminishing diameter. Simulations show that the wires are heated up electrically to the melting temperature. Since the surface-to-volume ratio rises with diminishing diameter, thinner wires dissipate the heat more efficiently to the surrounding polymer matrix and, thus, can tolerate larger current densities.

  5. Density functional calculations on hydrocarbon isodesmic reactions

    Science.gov (United States)

    Fortunelli, Alessandro; Selmi, Massimo

    1994-06-01

    Hartree—Fock, Hartree—Fock-plus-correlation and self-consistent Kohn—Sham calculations are performed on a set of hydrocarbon isodesmic reactions, i.e. reactions among hydrocarbons in which the number and type of carbon—carbon and carbon—hydrogen bonds is conserved. It is found that neither Hartree—Fock nor Kohn—Sham methods correctly predict standard enthalpies, Δ Hr(298 K), of these reactions, even though — for reactions involving molecules containing strained double bonds — the agreement between the theoretical estimates and the experimental values of Δ Hr seems to be improved by the self-consistent solution of the Kohn—Sham equations. The remaining discrepancies are attributed to intramolecular dispersion effects, that are not described by ordinary exchange—correlation functionals, and are eliminated by introducing corrections based on a simple semi-empirical model.

  6. Comparison of current density profiles based on particle orbit-driven current in steady-state plasma on QUEST

    Energy Technology Data Exchange (ETDEWEB)

    Alam, Md Mahbub, E-mail: m.alam@triam.kyushu-u.ac.jp [IGSES, Kyushu University, 6-1 Kasuga-koen, Kasuga, Fukuoka 816-8580 (Japan); Nakamura, Kazuo [RIAM, Kyushu University, 6-1 Kasuga-koen, Kasuga, Fukuoka 816-8580 (Japan); Xia, Fan [CFS, SWIP, P.O. Box 432, 610041 Chengdu (China); Mitarai, Osamu [Tokai University, Kumamoto 862-8652 (Japan); Hasegawa, Makoto; Tokunaga, Kazutoshi; Araki, Kuniaki; Zushi, Hideki; Hanada, Kazuaki; Fujisawa, Akihide; Idei, Hiroshi; Nagashima, Yoshihiko; Kawasaki, Shoji; Nakashima, Hisatoshi; Higashijima, Aki; Nagata, Takahiro [RIAM, Kyushu University, 6-1 Kasuga-koen, Kasuga, Fukuoka 816-8580 (Japan)

    2016-11-01

    Highlights: • Electron cyclotron resonance heating (ECRH) of QUEST. • Particle guiding center orbit calculation. • Orbit-driven current density profile. • Hollow current density. • Equilibrium condition for steady-state operation of QUEST. - Abstract: In the present RF-driven divertor plasma of QUEST, it has been observed that orbit-driven current flows in the open magnetic surfaces outside of the closed magnetic surfaces. To observe this phenomenon and the characteristics of the orbit-driven current, current density profiles have been calculated on two different equilibrium conditions. We calculated current density profiles from particle guiding center orbits both for the fundamental and the second harmonic resonances for the 8.2 GHz electron cyclotron current drive. From this calculation, hollow current density profiles have been obtained with significant characteristics on both conditions. Only positive current distribution has been observed in the open magnetic surfaces outside of the closed magnetic surfaces.

  7. Surface current density K: an introduction

    DEFF Research Database (Denmark)

    McAllister, Iain Wilson

    1991-01-01

    The author discusses the vector surface of current density K used in electrical insulation studies. K is related to the vector tangential electric field Kt at the surface of a body by the vector equation K=ΓE t where Γ represents the surface conductivity. The author derives a surface continuity...... equation that represents the boundary condition which the potential distributions in the adjoining media must fulfill. The volume current may be small in comparison to the surface current, and consequently in deriving the potential solutions the first term in this equation can sometimes be neglected....

  8. A density gradient theory based method for surface tension calculations

    DEFF Research Database (Denmark)

    Liang, Xiaodong; Michelsen, Michael Locht; Kontogeorgis, Georgios

    2016-01-01

    The density gradient theory has been becoming a widely used framework for calculating surface tension, within which the same equation of state is used for the interface and bulk phases, because it is a theoretically sound, consistent and computationally affordable approach. Based on the observation...... that the optimal density path from the geometric mean density gradient theory passes the saddle point of the tangent plane distance to the bulk phases, we propose to estimate surface tension with an approximate density path profile that goes through this saddle point. The linear density gradient theory, which...... assumes linearly distributed densities between the two bulk phases, has also been investigated. Numerical problems do not occur with these density path profiles. These two approximation methods together with the full density gradient theory have been used to calculate the surface tension of various...

  9. Current Developments in Nuclear Density Functional Methods

    CERN Document Server

    Dobaczewski, J

    2010-01-01

    Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At present, the DFT strategy is also intensely studied and applied in the area of nuclear structure. The nuclear DFT, a natural extension of the self-consistent mean-field theory, is a tool of choice for computations of ground-state properties and low-lying excitations of medium-mass and heavy nuclei. Over the past thirty-odd years, a lot of experience was accumulated in implementing, adjusting, and using the density-functional methods in nuclei. This research direction is still extremely actively pursued. In particular, current developments concentrate on (i) attempts to improve the performance and precision delivered by the nuclear density-functional methods, (ii) derivations of density functionals from first principles rooted in the low-energy chromodynamics and effective th...

  10. Density functional calculations of spin-wave dispersion curves.

    Science.gov (United States)

    Kleinman, Leonard; Niu, Qian

    1998-03-01

    Extending the density functional method of Kubler et al( J. Kubler et al, J. Phys. F 18, 469 (1983) and J. Phys. Condens. Matter 1, 8155 (1989). ) for calcuating spin density wave ground states (but not making their atomic sphere approximation which requires a constant spin polarization direction in each WS sphere) we dicuss the calculation of frozen spin-wave eigenfunctions and their total energies. From these and the results of Niu's talk, we describe the calculation of spin-wave frequencies.

  11. MATERIAL COMPOSITIONS AND NUMBER DENSITIES FOR NEUTRONICS CALCULATIONS

    Energy Technology Data Exchange (ETDEWEB)

    D. A. Thomas

    1996-01-02

    The purpose of this analysis is to calculate the number densities and isotopic weight percentages of the standard materials to be used in the neutronics (criticality and radiation shielding) evaluations by the Waste Package Development Department. The objective of this analysis is to provide material number density information which can be referenced by future neutronics design analyses, such as for those supporting the Conceptual Design Report.

  12. Critical current density: Measurements vs. reality

    Science.gov (United States)

    Pan, A. V.; Golovchanskiy, I. A.; Fedoseev, S. A.

    2013-07-01

    Different experimental techniques are employed to evaluate the critical current density (Jc), namely transport current measurements and two different magnetisation measurements forming quasi-equilibrium and dynamic critical states. Our technique-dependent results for superconducting YBa2Cu3O7 (YBCO) film and MgB2 bulk samples show an extremely high sensitivity of Jc and associated interpretations, such as irreversibility fields and Kramer plots, which lose meaning without a universal approach. We propose such approach for YBCO films based on their unique pinning features. This approach allows us to accurately recalculate the magnetic-field-dependent Jc obtained by any technique into the Jc behaviour, which would have been measured by any other method without performing the corresponding experiments. We also discovered low-frequency-dependent phenomena, governing flux dynamics, but contradicting the considered ones in the literature. The understanding of these phenomena, relevant to applications with moving superconductors, can clarify their dramatic impact on the electric-field criterion through flux diffusivity and corresponding measurements.

  13. Joint Density of States Calculation Employing Wang-Landau Algorithm

    Science.gov (United States)

    Kalyan, M. Suman; Bharath, R.; Sastry, V. S. S.; Murthy, K. P. N.

    2016-04-01

    Joint density of states (JDoS), which depends both on energy and another variable like order parameter provides more information than the conventional density of states (DoS) which depend only on energy. Calculation of JDoS requires huge computational time. In this paper we employ two level method to calculate JDoS which requires relatively much less computational time. We demonstrate this method on a two dimensional Ising spin system, lattice spin model of double strand DNA (dsDNA) and Heisenberg ferromagnet.

  14. Benchmark density functional theory calculations for nanoscale conductance

    DEFF Research Database (Denmark)

    Strange, Mikkel; Bækgaard, Iben Sig Buur; Thygesen, Kristian Sommer;

    2008-01-01

    We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory methods, namely an ultrasoft pseudopotential plane-wave code...... in combination with maximally localized Wannier functions and the norm-conserving pseudopotential code SIESTA which applies an atomic orbital basis set. All calculations have been converged with respect to the supercell size and the number of k(parallel to) points in the surface plane. For all systems we find...

  15. Particle Image Velocimetry Study of Density Current Fronts

    Science.gov (United States)

    Martin, Juan Ezequiel

    2009-01-01

    Gravity currents are flows that occur when a horizontal density difference causes fluid to move under the action of gravity; density currents are a particular case, for which the scalar causing the density difference is conserved. Flows with a strong effect of the horizontal density difference, even if only partially driven by it--such as the…

  16. Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations.

    Science.gov (United States)

    Guidon, Manuel; Hutter, Jürg; VandeVondele, Joost

    2010-08-10

    The calculation of Hartree-Fock exchange (HFX) is computationally demanding for large systems described with high-quality basis sets. In this work, we show that excellent performance and good accuracy can nevertheless be obtained if an auxiliary density matrix is employed for the HFX calculation. Several schemes to derive an auxiliary density matrix from a high-quality density matrix are discussed. Key to the accuracy of the auxiliary density matrix methods (ADMM) is the use of a correction based on standard generalized gradient approximations for HFX. ADMM integrates seamlessly in existing HFX codes and, in particular, can be employed in linear scaling implementations. Demonstrating the performance of the method, the effect of HFX on the structure of liquid water is investigated in detail using Born-Oppenheimer molecular dynamics simulations (300 ps) of a system of 64 molecules. Representative for large systems are calculations on a solvated protein (Rubredoxin), for which ADMM outperforms the corresponding standard HFX implementation by approximately a factor 20.

  17. High current density cathode for electrorefining in molten electrolyte

    Science.gov (United States)

    Li, Shelly X.

    2010-06-29

    A high current density cathode for electrorefining in a molten electrolyte for the continuous production and collection of loose dendritic or powdery deposits. The high current density cathode eliminates the requirement for mechanical scraping and electrochemical stripping of the deposits from the cathode in an anode/cathode module. The high current density cathode comprises a perforated electrical insulated material coating such that the current density is up to 3 A/cm.sup.2.

  18. Density Functional Calculations for the Neutron Star Matter at Subnormal Density

    Science.gov (United States)

    Kashiwaba, Yu; Nakatsukasa, Takashi

    The pasta phases of nuclear matter, whose existence is suggested at low density, may influence observable properties of neutron stars. In order to investigate properties of the neutron star matter, we calculate self-consistent solutions for the ground states of slab-like phase using the microscopic density functional theory with Bloch wave functions. The calculations are performed at each point of fixed average density and proton fraction (\\bar{ρ },Yp), varying the lattice constant of the unit cell. For small Yp values, the dripped neutrons emerge in the ground state, while the protons constitute the slab (crystallized) structure. The shell effect of protons affects the thickness of the slab nuclei.

  19. Magnetization of a Current-Carrying Superconducting Disk with B-Dependent Critical Current Density

    Science.gov (United States)

    Sohrabi, Mahdi; Babaei-Brojeny, Ali A.

    2010-11-01

    In the frame work of the critical state model (CSM), the magnetic response of a thin type-II superconducting disk that carries a radial transport current and is subjected to an applied magnetic field have been studied. To this end, we have studied the process of the magnetic flux-penetration. For a disk initially containing no magnetic flux but carrying a radial current, when a perpendicular magnetic field is applied, magnetic flux-penetration occurs in three stages: (1) the magnetic flux gradually penetrates from the edges of the disk until an instability occurs, (2) there is a rapid inflow of magnetic flux into the disk’s central region, which becomes resistive, and (3) magnetic flux continues to enter the disk, while persistent azimuthal currents flow in an outer annular region where the net current density is equal to J c . Also the behavior of a current-carrying disk subjected to an AC magnetic field is calculated. The magnetic flux, the current profiles and the magnetization hysteresis loops are calculated for several commonly used J c ( B) dependences. Finally, the results of the applications of the local field-dependent of the critical current density J c ( B) are compared with those obtained from the Bean model.

  20. Lower hybrid counter current drive for edge current density modification in DIII-D

    Energy Technology Data Exchange (ETDEWEB)

    Fenstermacher, M.E.; Nevins, W.M. [Lawrence Livermore National Lab., CA (US); Porkolab, M.; Bonoli, P.T. [Massachusetts Inst. of Technology, Cambridge, MA (US). Plasma Fusion Center; Harvey, R.W. [General Atomics, San Diego, CA (US)

    1993-07-01

    Each of the Advanced Tokamak operating modes in DIII-D is thought to have a distinctive current density profile. So far these modes have only been achieved transiently through experiments which ramp the plasma current and shape. Extension of these modes to steady state requires non-inductive current profile control, e.g. with lower hybrid current drive (LHCD). Calculations of LHCD have been done for DIII-D using the ACCOME and CQL3D codes, showing that counter driven current at the plasma edge can cancel some of the undesirable edge bootstrap current and potentially extend the VH-mode. Results are presented for scenarios using 2.45 GHz LH waves launched from both the midplane and off-axis ports. The sensitivity of the results to injected power, n{sub e} and T{sub e}, and launched wave spectrum is also shown.

  1. Projected current density comparison in tDCS block and smooth FE modeling.

    Science.gov (United States)

    Indahlastari, Aprinda; Chauhan, Munish; Sadleir, Rosalind J

    2016-08-01

    Current density distribution and projected current density calculation following transcranial direct current stimulation (tDCS) forward model in a human head were compared between two modeling pipelines: block and smooth. Block model was directly constructed from MRI voxel resolution and simulated in C. Smooth models underwent a boundary smoothing process by applying recursive Gaussian filters and simulated in COMSOL. Three smoothing levels were added to determine their effects on current density distribution compared to block models. Median current density percentage differences were calculated in anterior superior temporal gyrus (ASTG), hippocampus (HIP), inferior frontal gyrus (IFG), occipital lobes (OCC) and precentral gyrus (PRC) and normalized against a baseline value. A maximum of + 20% difference in median current density was found for three standard electrode montages: F3-RS, T7-T8 and Cz-Oz. Furthermore, median current density percentage differences in each montage target brain structures were found to be within + 7%. Higher levels of smoothing increased median current density percentage differences in T7-T8 and Cz-Oz target structures. However, while demonstrating similar trends in each montage, additional smoothing levels showed no clear relationship between their smoothing effects and calculated median current density in the five cortical structures. Finally, relative L2 error in reconstructed projected current density was found to be 17% and 21% for block and smooth pipelines, respectively. Overall, a block model workflow may be a more attractive alternative for simulating tDCS stimulation because involves a shorter modeling time and independence from commercial modeling platforms.

  2. Direct calculation of current drive efficiency in FISIC code

    Energy Technology Data Exchange (ETDEWEB)

    Wright, J.C.; Phillips, C.K. [Plasma Physics Laboratory, Princeton University, Princeton, New Jersey 08543-0451 (United States); Bonoli, P.T. [Plasma Fusion Center, MIT Cambridge, Massachusetts 02139 (United States)

    1996-02-01

    Two-dimensional RF modeling codes use a parameterization (1) of current drive efficiencies to calculate fast wave driven currents. This parameterization assumes a uniform quasi-linear diffusion coefficient and requires {ital a} {ital priori} knowledge of the wave polarizations. These difficulties may be avoided by a direct calculation of the quasilinear diffusion coefficient from the Kennel-Englemann form with the field polarizations calculated by the full wave code, FISIC (2). Current profiles are calculated using the adjoint formulation (3). Comparisons between the two formulations are presented. {copyright} {ital 1996 American Institute of Physics.}

  3. Direct calculation of current drive efficiency in FISIC code

    Science.gov (United States)

    Wright, J. C.; Phillips, C. K.; Bonoli, P. T.

    1996-02-01

    Two-dimensional RF modeling codes use a parameterization (1) of current drive efficiencies to calculate fast wave driven currents. This parameterization assumes a uniform quasi-linear diffusion coefficient and requires a priori knowledge of the wave polarizations. These difficulties may be avoided by a direct calculation of the quasilinear diffusion coefficient from the Kennel-Englemann form with the field polarizations calculated by the full wave code, FISIC (2). Current profiles are calculated using the adjoint formulation (3). Comparisons between the two formulations are presented.

  4. Fermion N-representability for prescribed density and paramagnetic current density

    OpenAIRE

    Tellgren, Erik I; Kvaal, Simen; Helgaker, Trygve

    2014-01-01

    The $N$-representability problem is the problem of determining whether or not there exists $N$-particle states with some prescribed property. Here we report an affirmative solution to the fermion $N$-representability problem when both the density and paramagnetic current density are prescribed. This problem arises in current-density functional theory and is a generalization of the well-studied corresponding problem (only the density prescribed) in density functional theory. Given any density ...

  5. Calculation of Eddy currents in the ETE spherical torus

    Energy Technology Data Exchange (ETDEWEB)

    Ludwig, Gerson Otto

    2002-07-01

    A circuit model based on a Green's function method was developed to evaluate the currents induced during startup in the vessel of ETE (Spherical Tokamak Experiment). The eddy currents distribution is calculated using a thin shell approximation for the vacuum vessel and local curvilinear coordinates. The results are compared with values of the eddy currents measured in ETE. (author)

  6. Current-voltage curve of a bipolar membrane at high current density

    NARCIS (Netherlands)

    Aritomi, T.; Boomgaard, van den Th.; Strathmann, H.

    1996-01-01

    The potential drop across a bipolar membrane was measured as a function of the applied current density. As a result, an inflection point was observed in the obtained current-voltage curve at high current density. This inflection point indicates that at high current densities water supply from outsid

  7. Current-voltage curve of a bipolar membrane at high current density

    NARCIS (Netherlands)

    Aritomi, T.; van den Boomgaard, Anthonie; Strathmann, H.

    1996-01-01

    The potential drop across a bipolar membrane was measured as a function of the applied current density. As a result, an inflection point was observed in the obtained current-voltage curve at high current density. This inflection point indicates that at high current densities water supply from

  8. Bifurcation of Vortex Density Current in Trapped Bose Condensates

    Institute of Scientific and Technical Information of China (English)

    XU Tao; ZHANG ShengLi

    2002-01-01

    Vortex density current in the Gross-Pitaevskii theory is studied. It is shown that the inner structure of the topological vortices can be classified by Brouwer degrees and Hopf indices of φ-mapping. The dynamical equations of vortex density current have been given. The bifurcation behavior at the critical points of the current is discussed in detail.

  9. On high-order perturbative calculations at finite density

    CERN Document Server

    Ghisoiu, Ioan

    2017-01-01

    We discuss the prospects of performing high-order perturbative calculations in systems characterized by a vanishing temperature but finite density. In particular, we show that the determination of generic Feynman integrals containing fermionic chemical potentials can be reduced to the evaluation of three-dimensional phase space integrals over vacuum on-shell amplitudes. Applications of these rules will be discussed in the context of the thermodynamics of cold and dense QCD, where it is argued that they facilitate an extension of the Equation of State of cold quark matter to higher perturbative orders.

  10. On high-order perturbative calculations at finite density

    Science.gov (United States)

    Ghişoiu, Ioan; Gorda, Tyler; Kurkela, Aleksi; Romatschke, Paul; Säppi, Matias; Vuorinen, Aleksi

    2017-02-01

    We discuss the prospects of performing high-order perturbative calculations in systems characterized by a vanishing temperature but finite density. In particular, we show that the determination of generic Feynman integrals containing fermionic chemical potentials can be reduced to the evaluation of three-dimensional phase space integrals over vacuum on-shell amplitudes - a result reminiscent of a previously proposed "naive real-time formalism" for vacuum diagrams. Applications of these rules are discussed in the context of the thermodynamics of cold and dense QCD, where it is argued that they facilitate an extension of the Equation of State of cold quark matter to higher perturbative orders.

  11. Self-interaction corrected local spin density calculations of actinides

    DEFF Research Database (Denmark)

    Petit, Leon; Svane, Axel; Szotek, Z

    2010-01-01

    We use the self-interaction corrected local spin-density approximation in order to describe localization-delocalization phenomena in the strongly correlated actinide materials. Based on total energy considerations, the methodology enables us to predict the ground-state valency configuration...... of the actinide ions in these compounds from first principles. Here we review a number of applications, ranging from electronic structure calculations of actinide metals, nitrides and carbides to the behaviour under pressure of intermetallics, and O vacancies in PuO2....

  12. Calculations of Optical Rotation from Density Functional Theory

    Institute of Scientific and Technical Information of China (English)

    António Canal Neto; Francisco Elias Jorge

    2007-01-01

    Density function theory calculations of frequency-dependent optical rotations [α]ω for three rigid chiral molecules are reported. Calculations have been carried out at the sodium D line frequency, using the ADZP basis set and a wide variety of functionals. Gauge-invariant atomic orbitals are used to guarantee origin-independent values of [α]D. In addition, study of geometry dependence of [α]D. Is reported. Using the geometries optimized at the B3LYP/ADZP level, the mean absolute deviation of B3LYP/ADZP and experimental [α]D values yields 60.1°/(dm g/cm3). According to our knowledge, this value has not been achieved until now with any other model.

  13. Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations

    Science.gov (United States)

    Lutnæs, Ola B.; Teale, Andrew M.; Helgaker, Trygve; Tozer, David J.; Ruud, Kenneth; Gauss, Jürgen

    2009-10-01

    An accurate set of benchmark rotational g tensors and magnetizabilities are calculated using coupled-cluster singles-doubles (CCSD) theory and coupled-cluster single-doubles-perturbative-triples [CCSD(T)] theory, in a variety of basis sets consisting of (rotational) London atomic orbitals. The accuracy of the results obtained is established for the rotational g tensors by careful comparison with experimental data, taking into account zero-point vibrational corrections. After an analysis of the basis sets employed, extrapolation techniques are used to provide estimates of the basis-set-limit quantities, thereby establishing an accurate benchmark data set. The utility of the data set is demonstrated by examining a wide variety of density functionals for the calculation of these properties. None of the density-functional methods are competitive with the CCSD or CCSD(T) methods. The need for a careful consideration of vibrational effects is clearly illustrated. Finally, the pure coupled-cluster results are compared with the results of density-functional calculations constrained to give the same electronic density. The importance of current dependence in exchange-correlation functionals is discussed in light of this comparison.

  14. Current Source Density Estimation for Single Neurons

    Directory of Open Access Journals (Sweden)

    Dorottya Cserpán

    2014-03-01

    Full Text Available Recent developments of multielectrode technology made it possible to measure the extracellular potential generated in the neural tissue with spatial precision on the order of tens of micrometers and on submillisecond time scale. Combining such measurements with imaging of single neurons within the studied tissue opens up new experimental possibilities for estimating distribution of current sources along a dendritic tree. In this work we show that if we are able to relate part of the recording of extracellular potential to a specific cell of known morphology we can estimate the spatiotemporal distribution of transmembrane currents along it. We present here an extension of the kernel CSD method (Potworowski et al., 2012 applicable in such case. We test it on several model neurons of progressively complicated morphologies from ball-and-stick to realistic, up to analysis of simulated neuron activity embedded in a substantial working network (Traub et al, 2005. We discuss the caveats and possibilities of this new approach.

  15. Reliability of Calculated Low-Density Lipoprotein Cholesterol.

    Science.gov (United States)

    Meeusen, Jeffrey W; Snozek, Christine L; Baumann, Nikola A; Jaffe, Allan S; Saenger, Amy K

    2015-08-15

    Aggressive low-density lipoprotein cholesterol (LDL-C)-lowering strategies are recommended for prevention of cardiovascular events in high-risk populations. Guidelines recommend a 30% to 50% reduction in at-risk patients even when LDL-C concentrations are between 70 and 130 mg/dl (1.8 to 3.4 mmol/L). However, calculation of LDL-C by the Friedewald equation is the primary laboratory method for routine LDL-C measurement. We compared the accuracy and reproducibility of calculated LDL-C <130 mg/dl (3.4 mmol/L) to LDL-C measured by β quantification (considered the gold standard method) in 15,917 patients with fasting triglyceride concentrations <400 mg/dl (4.5 mmol/L). Both variation and bias of calculated LDL-C increased at lower values of measured LDL-C. The 95% confidence intervals for a calculated LDL-C of 70 mg/dl (1.8 mmol/L) and 30 mg/dl (0.8 mmol/L) were 60 to 86 mg/dl (1.6 to 2.2 mmol/L) and 24 to 60 mg/dl (0.6 to 1.6 mmol/L), respectively. Previous recommendations have emphasized the requirement for a fasting sample with triglycerides <400 mg/dl (4.5 mmol/L) to calculate LDL-C by the Friedewald equation. However, no recommendations have addressed the appropriate lower reportable limit for calculated LDL-C. In conclusion, calculated LDL-C <30 mg/dl (0.8 mmol/L) should not be reported because of significant deviation from the gold standard measured LDL-C results, and caution is advised when using calculated LDL-CF values <70 mg/dl (1.8 mmol/L) to make treatment decisions.

  16. Estimation of current density distribution of PAFC by analysis of cell exhaust gas

    Energy Technology Data Exchange (ETDEWEB)

    Kato, S.; Seya, A. [Fuji Electric Co., Ltd., Ichihara-shi (Japan); Asano, A. [Fuji Electric Corporate, Ltd., Yokosuka-shi (Japan)

    1996-12-31

    To estimate distributions of Current densities, voltages, gas concentrations, etc., in phosphoric acid fuel cell (PAFC) stacks, is very important for getting fuel cells with higher quality. In this work, we leave developed a numerical simulation tool to map out the distribution in a PAFC stack. And especially to Study Current density distribution in the reaction area of the cell, we analyzed gas composition in several positions inside a gas outlet manifold of the PAFC stack. Comparing these measured data with calculated data, the current density distribution in a cell plane calculated by the simulation, was certified.

  17. Calculation of wave and current loads on launching offshore jacket

    Institute of Scientific and Technical Information of China (English)

    ZHANG Guang-fa; JI Zhuo-shang; LI Tie-li; LIN Yan

    2006-01-01

    It's very complicated to calculate and analyze the wave and current loads on naval architectures since the sea condition is uncertain and complicated and the determinants vary from different form types and dimensions. For calculating the wave and current loads on upright small-long-size pipe, the Morrison equation is practical and applied. Jacket platform is a kind of offshore space frame structure comprised of lots of poles that are circular cylinders with small diameter and in the oblique status relative to seabed. In this paper, based on Morrison equation, the specific method and procedure calculating the wave and current loads on launching jacket are given and applied on a typical launching jacket. The instance shows that the method and procedure are convenient and make the calculation and analysis in good agreement with actual launching.

  18. Critical state model with anisotropic critical current density

    CERN Document Server

    Bhagwat, K V; Ravikumar, G

    2003-01-01

    Analytical solutions of Bean's critical state model with critical current density J sub c being anisotropic are obtained for superconducting cylindrical samples of arbitrary cross section in a parallel geometry. We present a method for calculating the flux fronts and magnetization curves. Results are presented for cylinders with elliptical cross section with a specific form of the anisotropy. We find that over a certain range of the anisotropy parameter the flux fronts have shapes similar to those for an isotropic sample. However, in general, the presence of anisotropy significantly modifies the shape of the flux fronts. The field for full flux penetration also depends on the anisotropy parameter. The method is extended to the case of anisotropic J sub c that also depends on the local field B, and magnetization hysteresis curves are presented for typical values of the anisotropy parameter for the case of |J sub c | that decreases exponentially with |B|.

  19. Orbital functionals in density-matrix- and current-density-functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Helbig, N.

    2006-05-15

    Density-Functional Theory (DFT), although widely used and very successful in the calculation of several observables, fails to correctly describe strongly correlated materials. In the first part of this work we, therefore, introduce reduced-densitymatrix- functional theory (RDMFT) which is one possible way to treat electron correlation beyond DFT. Within this theory the one-body reduced density matrix (1- RDM) is used as the basic variable. Our main interest is the calculation of the fundamental gap which proves very problematic within DFT. In order to calculate the fundamental gap we generalize RDMFT to fractional particle numbers M by describing the system as an ensemble of an N and an N+1 particle system (with N{<=}M{<=}N+1). For each fixed particle number, M, the total energy is minimized with respect to the natural orbitals and their occupation numbers. This leads to the total energy as a function of M. The derivative of this function with respect to the particle number has a discontinuity at integer particle number which is identical to the gap. In addition, we investigate the necessary and sufficient conditions for the 1- RDM of a system with fractional particle number to be N-representable. Numerical results are presented for alkali atoms, small molecules, and periodic systems. Another problem within DFT is the description of non-relativistic many-electron systems in the presence of magnetic fields. It requires the paramagnetic current density and the spin magnetization to be used as basic variables besides the electron density. However, electron-gas-based functionals of current-spin-density-functional Theory (CSDFT) exhibit derivative discontinuities as a function of the magnetic field whenever a new Landau level is occupied, which makes them difficult to use in practice. Since the appearance of Landau levels is, intrinsically, an orbital effect it is appealing to use orbital-dependent functionals. We have developed a CSDFT version of the optimized

  20. Equilibria and Stability of JET Discharges with Zero Core Current Density

    Energy Technology Data Exchange (ETDEWEB)

    B.C. Stratton; N.C. Hawkes; G.T.A. Huysmans; J.A. Breslau; L.E. Zakharov; B. Alper; R.V. Budny; C.D. Challis; R. Deangelis; V. Drozdov; C. Fenzi; C. Giroud; T.C. Hender; J. Hobirk; S.C. Jardin; E. Joffrin; P.J. Lomas; P. Lotte; J. Mailloux; W. Park; E. Rachlew; S. Reyes-Cortes; E. Solano; T. Tala; K-D. Zastrow; JET-EFDA Contributors

    2002-10-15

    Injection of Lower Hybrid Heating and Current Drive (LHCD) into the current ramp-up phase of JET [Joint European Torus] discharges can produce extremely reversed q-profiles characterized by a core region of near zero current density (within Motional Stark Effect diagnostic measurement errors). Non-inductive, off-axis co-current drive induces a back electromotive force inside the non-inductive current radius that drives a negative current in the plasma core. The core current density does not go negative, although current diffusion calculations indicate that there is sufficient LHCD to cause this. The clamping of the core current density near zero is consistent with n=0 reconnection events redistributing the core current soon after it goes negative. This is seen in reduced MHD simulations and in nonlinear resistive MHD simulations which predict that these discharges undergo n=0 reconnection events that clamp the core current near zero.

  1. Effect of current density on the morphology of Zn electrodeposits

    Institute of Scientific and Technical Information of China (English)

    Ailing Fan; Wenhuai Tian; M. Kurosaki

    2004-01-01

    The effect of current density on the morphology of Zn electrodeposits prepared by a flow-channel cell was investigated by scanning electron microscopy (SEM). It was found that the morphology of Zn electrodeposits evolves from thin-layered hexagonal η-phase crystals to pyramidal η-phase particles with increasing the current density. The morphological evolution at various flow rates was also examined and the results show that the morphological evolution at a lower flow rate is more remarkable than that at a higher flow rate with increasing the current density. To reveal the mechanism of the morphological evolution in detail, the atomic configuration on both (0001)η and { 1100 }η planes under different current densities was investigated, it was noted that a specify current density could provide a good condition for the layered epitaxial growth of hexagonal η-phase.

  2. Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory.

    Science.gov (United States)

    Tran, Fabien; Blaha, Peter

    2017-05-04

    Recently, exchange-correlation potentials in density functional theory were developed with the goal of providing improved band gaps in solids. Among them, the semilocal potentials are particularly interesting for large systems since they lead to calculations that are much faster than with hybrid functionals or methods like GW. We present an exhaustive comparison of semilocal exchange-correlation potentials for band gap calculations on a large test set of solids, and particular attention is paid to the potential HLE16 proposed by Verma and Truhlar. It is shown that the most accurate potential is the modified Becke-Johnson potential, which, most noticeably, is much more accurate than all other semilocal potentials for strongly correlated systems. This can be attributed to its additional dependence on the kinetic energy density. It is also shown that the modified Becke-Johnson potential is at least as accurate as the hybrid functionals and more reliable for solids with large band gaps.

  3. Accurate ionization potential of semiconductors from efficient density functional calculations

    Science.gov (United States)

    Ye, Lin-Hui

    2016-07-01

    Despite its huge successes in total-energy-related applications, the Kohn-Sham scheme of density functional theory cannot get reliable single-particle excitation energies for solids. In particular, it has not been able to calculate the ionization potential (IP), one of the most important material parameters, for semiconductors. We illustrate that an approximate exact-exchange optimized effective potential (EXX-OEP), the Becke-Johnson exchange, can be used to largely solve this long-standing problem. For a group of 17 semiconductors, we have obtained the IPs to an accuracy similar to that of the much more sophisticated G W approximation (GWA), with the computational cost of only local-density approximation/generalized gradient approximation. The EXX-OEP, therefore, is likely as useful for solids as for finite systems. For solid surfaces, the asymptotic behavior of the vx c has effects similar to those of finite systems which, when neglected, typically cause the semiconductor IPs to be underestimated. This may partially explain why standard GWA systematically underestimates the IPs and why using the same GWA procedures has not been able to get an accurate IP and band gap at the same time.

  4. A simple method of calculating the minority-carrier current in heavily doped silicon

    Science.gov (United States)

    Kleefstra, M.

    1985-10-01

    It is shown that the calculation of the one-dimensional minority-carrier current density in heavily doped silicon can be described by two coupled differential equations of the first order. These equations are derived with a minimum of assumptions and approximations and without the explicit use of an electric field. The relevant input parameters to these equations are the product of the equilibrium hole density with the diffusion coefficient and the product of the equilibrium hole density with the reciprocal value of the lifetime. These equations can very easily be solved numerically and the solution gives the minority-carrier density and the current density as a function of space coordinate. It is shown that values of the band gap narrowing cannot be derived from current measurements alone.

  5. Ion density and dielectric breakdown in the afterglow of a high-current arc discharge

    Energy Technology Data Exchange (ETDEWEB)

    Rutgers, W.R.; Verhagen, F.C.M.; De Zeeuw, W.A.

    1984-01-01

    The ion density in the afterglow of a high-current atmospheric arc-discharge and electrical breakdown have been investigated in atomic (argon), molecular (nitrogen) and electronegative (carbon dioxide) media. From the decay with time of the ion density, effective recombination coefficients can be calculated. When the ion density is reduced to values below 2 x 10/sup 17/m/sup -3/, the afterglow plasma changes from a resistive into a dielectric medium. (J.C.R.)

  6. Is C-50 a superaromat? Evidence from electronic structure and ring current calculations

    NARCIS (Netherlands)

    Matias, Ana Sanz; Havenith, Remco W. A.; Alcami, Manuel; Ceulemans, Arnout

    2016-01-01

    The fullerene-50 is a 'magic number' cage according to the 2(N + 1)(2) rule. For the three lowest isomers of C-50 with trigonal and pentagonal symmetries, we calculate the sphericity index, the spherical parentage of the occupied p-orbitals, and the current density in an applied magnetic field. The

  7. High current density nanofilament cathodes for microwave amplifiers

    NARCIS (Netherlands)

    Schnell, J-P.; Minoux, E.; Gangloff, L.; Vincent, P.; Legagneux, P.; Dieumegard, D.; David, J.-F.; Peauger, F.; Hudanski, L.; Teo, K.B.K.; Lacerda, R.; Chhowalla, M.; Hasko, D.G.; Ahmed, H.; Amaratunga, G.A.J.; Milne, W.I.; Vila, L.; Dauginet-De Pra, L.; Demoustier-Champagne, S.; Ferain, E.; Legras, R.; Piraux, L.; Gröening, O.; Raedt, H. De; Michielsen, K.

    2004-01-01

    We study high current density nanofilament cathodes for microwave amplifiers. Two different types of aligned nanofilament array have been studied: first, metallic nanowires grown by electrodeposition into nanoporous templates at very low temperature (T

  8. Determining the Limiting Current Density of Vanadium Redox Flow Batteries

    Directory of Open Access Journals (Sweden)

    Jen-Yu Chen

    2014-09-01

    Full Text Available All-vanadium redox flow batteries (VRFBs are used as energy storage systems for intermittent renewable power sources. The performance of VRFBs depends on materials of key components and operating conditions, such as current density, electrolyte flow rate and electrolyte composition. Mass transfer overpotential is affected by the electrolyte flow rate and electrolyte composition, which is related to the limiting current density. In order to investigate the effect of operating conditions on mass transport overpotential, this study established a relationship between the limiting current density and operating conditions. First, electrolyte solutions with different states of charge were prepared and used for a single cell to obtain discharging polarization curves under various operating conditions. The experimental results were then analyzed and are discussed in this paper. Finally, this paper proposes a limiting current density as a function of operating conditions. The result helps predict the effect of operating condition on the cell performance in a mathematical model.

  9. Calculation of the electron density distribution in silicon by the density-functional method. Comparison with X-ray results

    NARCIS (Netherlands)

    Velders, G.J.M.; Feil, D.

    1989-01-01

    Quantum-chemical density-functional theory (DFT) calculations, using the local-density approximation (LDA), have been performed for hydrogen-bounded silicon clusters to determine the electron density distribution of the Si-Si bond. The density distribution in the bonding region is compared with calc

  10. Solid Oxide Electrolysis Cells: Degradation at High Current Densities

    DEFF Research Database (Denmark)

    Knibbe, Ruth; Traulsen, Marie Lund; Hauch, Anne;

    2010-01-01

    The degradation of Ni/yttria-stabilized zirconia (YSZ)-based solid oxide electrolysis cells operated at high current densities was studied. The degradation was examined at 850°C, at current densities of −1.0, −1.5, and −2.0 A/cm2, with a 50:50 (H2O:H2) gas supplied to the Ni/YSZ hydrogen electrode...

  11. DISCONTINUOUS FLOW OF TURBID DENSITY CURRENTS Ⅱ. INTERNAL HYDRAULIC JUMP

    Institute of Scientific and Technical Information of China (English)

    Jiahua FAN

    2005-01-01

    Traveling and stationary internal hydraulic jumps in density currents with positive or negative entrainment coefficients were analyzed based on simple assumptions. An expression of internal hydraulic jumps with entrainment coefficients was derived. Experimental data, published in literature, of stationary internal hydraulic jumps in turbid, thermal and saline density currents including measured values of water entrainment were used to compare with theory. Comparison was also made of traveling internal hydraulic jumps between measured data and theory.

  12. Density functional calculations of large systems containing heavy elements by means of the regionalization algorithm

    Institute of Scientific and Technical Information of China (English)

    HU Xiangqian; LI Lemin

    2004-01-01

    current approximate energy density functionals. Therefore, the regionalization algorithm is applicable to the non-relativistic, scalar and 2- component relativistic high accurate density functional calculation of large systems containing heavy elements.

  13. Effects of Electron Flow Current Density on Flow Impedance of Magnetically Insulated Transmission Lines

    Institute of Scientific and Technical Information of China (English)

    HE Yong; ZOU Wen-Kang; SONG Sheng-Yi

    2011-01-01

    @@ In modern pulsed power systems, magnetically insulated transmission lines (MITLs) are used to couple power between the driver and the load.The circuit parameters of MITLs are well understood by employing the concept of Sow impedance derived from Maxwell's equations and pressure balance across the flow.However, the electron density in an MITL is always taken as constant in the application of flow impedance.Thus effects of electron flow current density (product of electron density and drift velocity) in an MITL are neglected.We calculate the flow impedances of an MITL and compare them under three classical MITL theories, in which the electron density profile and electron flow current density are different from each other.It is found that the assumption of constant electron density profile in the calculation of the Sow impedance is not always valid.The electron density profile and the electron flow current density have significant effects on flow impedance of the MITL.The details of the electron flow current density and its effects on the operation impedance of the MITL should be addressed more explicitly experiments and theories in the future.

  14. Direct Calculations of Current Drive with a Full Wave Code

    Science.gov (United States)

    Wright, John C.; Phillips, Cynthia K.

    1997-11-01

    We have developed a current drive package that evaluates the current driven by fast magnetosonic waves in arbitrary flux geometry. An expression for the quasilinear flux has been derived which accounts for coupling between modes in the spectrum of waves launched from the antenna. The field amplitudes are calculated in the full wave code, FISIC, and the current response function, \\chi, also known as the Spitzer function, is determined with Charles Karney's Fokker-Planck code, adj.f. Both codes have been modified to incorporate the same numerical equilibria. To model the effects of a trapped particle population, the bounce averaged equations for current and power are used, and the bounce averaged flux is calculated. The computer model is benchmarked against the homogenous equations for a high aspect ratio case in which the expected agreement is confirmed. Results from cases for TFTR, NSTX and CDX-U are contrasted with the predictions of the Ehst-Karney parameterization of current drive for circular equilibria. For theoretical background, please see the authors' archive of papers. (http://w3.pppl.gov/ ~jwright/Publications)

  15. A high current density DC magnetohydrodynamic (MHD) micropump

    NARCIS (Netherlands)

    Homsy, Alexandra; Koster, Sander; Eijkel, Jan C.T.; Berg, van den Albert; Lucklum, F.; Verpoorte, E.; Rooij, de Nico F.

    2005-01-01

    This paper describes the working principle of a DC magnetohydrodynamic (MHD) micropump that can be operated at high DC current densities (J) in 75-µm-deep microfluidic channels without introducing gas bubbles into the pumping channel. The main design feature for current generation is a micromachined

  16. A high current density DC magnetohydrodynamic (MHD) micropump

    NARCIS (Netherlands)

    Homsy, A; Koster, Sander; Eijkel, JCT; van den Berg, A; Lucklum, F; Verpoorte, E; de Rooij, NF

    2005-01-01

    This paper describes the working principle of a DC magnetohydrodynamic (MHD) micropump that can be operated at high DC current densities (J) in 75-mu m-deep microfluidic channels without introducing gas bubbles into the pumping channel. The main design feature for current generation is a micromachin

  17. Estimation of current density distribution under electrodes for external defibrillation

    Directory of Open Access Journals (Sweden)

    Papazov Sava P

    2002-12-01

    Full Text Available Abstract Background Transthoracic defibrillation is the most common life-saving technique for the restoration of the heart rhythm of cardiac arrest victims. The procedure requires adequate application of large electrodes on the patient chest, to ensure low-resistance electrical contact. The current density distribution under the electrodes is non-uniform, leading to muscle contraction and pain, or risks of burning. The recent introduction of automatic external defibrillators and even wearable defibrillators, presents new demanding requirements for the structure of electrodes. Method and Results Using the pseudo-elliptic differential equation of Laplace type with appropriate boundary conditions and applying finite element method modeling, electrodes of various shapes and structure were studied. The non-uniformity of the current density distribution was shown to be moderately improved by adding a low resistivity layer between the metal and tissue and by a ring around the electrode perimeter. The inclusion of openings in long-term wearable electrodes additionally disturbs the current density profile. However, a number of small-size perforations may result in acceptable current density distribution. Conclusion The current density distribution non-uniformity of circular electrodes is about 30% less than that of square-shaped electrodes. The use of an interface layer of intermediate resistivity, comparable to that of the underlying tissues, and a high-resistivity perimeter ring, can further improve the distribution. The inclusion of skin aeration openings disturbs the current paths, but an appropriate selection of number and size provides a reasonable compromise.

  18. Casimir effect for scalar current densities in topologically nontrivial spaces

    Science.gov (United States)

    Bellucci, S.; Saharian, A. A.; Saharyan, N. A.

    2015-08-01

    We evaluate the Hadamard function and the vacuum expectation value (VEV) of the current density for a charged scalar field, induced by flat boundaries in spacetimes with an arbitrary number of toroidally compactified spatial dimensions. The field operator obeys the Robin conditions on the boundaries and quasiperiodicity conditions with general phases along compact dimensions. In addition, the presence of a constant gauge field is assumed. The latter induces Aharonov-Bohm-type effect on the VEVs. There is a region in the space of the parameters in Robin boundary conditions where the vacuum state becomes unstable. The stability condition depends on the lengths of compact dimensions and is less restrictive than that for background with trivial topology. The vacuum current density is a periodic function of the magnetic flux, enclosed by compact dimensions, with the period equal to the flux quantum. It is explicitly decomposed into the boundary-free and boundary-induced contributions. In sharp contrast to the VEVs of the field squared and the energy-momentum tensor, the current density does not contain surface divergences. Moreover, for Dirichlet condition it vanishes on the boundaries. The normal derivative of the current density on the boundaries vanish for both Dirichlet and Neumann conditions and is nonzero for general Robin conditions. When the separation between the plates is smaller than other length scales, the behavior of the current density is essentially different for non-Neumann and Neumann boundary conditions. In the former case, the total current density in the region between the plates tends to zero. For Neumann boundary condition on both plates, the current density is dominated by the interference part and is inversely proportional to the separation.

  19. Rf Gun with High-Current Density Field Emission Cathode

    Energy Technology Data Exchange (ETDEWEB)

    Jay L. Hirshfield

    2005-12-19

    High current-density field emission from an array of carbon nanotubes, with field-emission-transistor control, and with secondary electron channel multiplication in a ceramic facing structure, have been combined in a cold cathode for rf guns and diode guns. Electrodynamic and space-charge flow simulations were conducted to specify the cathode configuration and range of emission current density from the field emission cold cathode. Design of this cathode has been made for installation and testing in an existing S-band 2-1/2 cell rf gun. With emission control and modulation, and with current density in the range of 0.1-1 kA/cm2, this cathode could provide performance and long-life not enjoyed by other currently-available cathodes

  20. Informing saccharide structural NMR studies with density functional theory calculations.

    Science.gov (United States)

    Klepach, Thomas; Zhao, Hongqiu; Hu, Xiaosong; Zhang, Wenhui; Stenutz, Roland; Hadad, Matthew J; Carmichael, Ian; Serianni, Anthony S

    2015-01-01

    Density functional theory (DFT) is a powerful computational tool to enable structural interpretations of NMR spin-spin coupling constants ( J-couplings) in saccharides, including the abundant (1)H-(1)H ( JHH), (13)C-(1)H ( JCH), and (13)C-(13)C ( JCC) values that exist for coupling pathways comprised of 1-4 bonds. The multiple hydroxyl groups in saccharides, with their attendant lone-pair orbitals, exert significant effects on J-couplings that can be difficult to decipher and quantify without input from theory. Oxygen substituent effects are configurational and conformational in origin (e.g., axial/equatorial orientation of an OH group in an aldopyranosyl ring; C-O bond conformation involving an exocyclic OH group). DFT studies shed light on these effects, and if conducted properly, yield quantitative relationships between a specific J-coupling and one or more conformational elements in the target molecule. These relationships assist studies of saccharide structure and conformation in solution, which are often challenged by the presence of conformational averaging. Redundant J-couplings, defined as an ensemble of J-couplings sensitive to the same conformational element, are particularly helpful when the element is flexible in solution (i.e., samples multiple conformational states on the NMR time scale), provided that algorithms are available to convert redundant J-values into meaningful conformational models. If the latter conversion is achievable, the data can serve as a means of testing, validating, and refining theoretical methods like molecular dynamics (MD) simulations, which are currently relied upon heavily to assign conformational models of saccharides in solution despite a paucity of experimental data needed to independently validate the method.

  1. Superconducting toroidal field coil current densities for the TFCX

    Energy Technology Data Exchange (ETDEWEB)

    Kalsi, S.S.; Hooper, R.J.

    1985-04-01

    A major goal of the Tokamak Fusion Core Experiment (TFCX) study was to minimize the size of the device and achieve lowest cost. Two key factors influencing the size of the device employing superconducting magnets are toroidal field (TF) winding current density and its nuclear heat load withstand capability. Lower winding current density requires larger radial build of the winding pack. Likewise, lower allowable nuclear heating in the winding requires larger shield thickness between the plasma and coil. In order to achieve a low-cost device, it is essential to maximize the winding's current density and nuclear heating withhstand capability. To meet the above objective, the TFCX design specification adopted as goals a nominal winding current density of 3500 A/cm/sup 2/ with 10-T peak field at the winding and peak nuclear heat load limits of 1 MW/cm/sup 3/ for the nominal design and 50 MW/cm/sup 3/ for an advanced design. This study developed justification for these current density and nuclear heat load limits.

  2. Limitations of absolute current densities derived from the Semel & Skumanich method

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    Semel and Skumanich proposed a method to obtain the absolute electric current density, |Jz|, without disambiguation of 180° in the transverse field directions. The advantage of the method is that the uncertainty in the determination of the ambiguity in the magnetic azimuth is removed. Here, we investigate the limits of the calculation when applied to a numerical MHD model. We have found that the combination of changes in the magnetic azimuth with vanishing horizontal field component leads to errors, where electric current densities are often strong. Where errors occur, the calculation gives |Jz| too small by factors typically 1.2 - 2.0.

  3. Ionospheric midlatitude electric current density inferred from multiple magnetic satellites

    Science.gov (United States)

    Shore, R. M.; Whaler, K. A.; Macmillan, S.; Beggan, C.; Olsen, N.; Spain, T.; Aruliah, A.

    2013-09-01

    A method for inferring zonal electric current density in the mid-to-low latitude F region ionosphere is presented. We describe a method of using near-simultaneous overflights of the Ørsted and CHAMP satellites to define a closed circuit for an application of Ampère's integral law to magnetic data. Zonal current density from sources in only the region between the two satellites is estimated for the first time. Six years of mutually available vector magnetic data allows overlaps spanning the full 24 h range of local time twice. Solutions are computed on an event-by-event basis after correcting for estimates of main and crustal magnetic fields. Current density in the range ±0.1 μA/m2 is resolved, with the distribution of electric current largely matching known features such as the Appleton anomaly. The currents appear unmodulated at times of either high-negative Dst or high F10.7, which has implications for any future efforts to model their effects. We resolve persistent current intensifications between geomagnetic latitudes of 30 and 50° in the postmidnight, predawn sector, a region typically thought to be relatively free of electric currents. The cause of these unexpected intensifications remains an open issue. We compare our results with current density predictions made by the Coupled Thermosphere-Ionosphere-Plasmasphere model, a self-consistent, first-principles, three-dimensional numerical dynamic model of ionospheric composition and temperatures. This independent validation of our current density estimates highlights good agreement in the broad spatiotemporal trends we identify, which increases confidence in our results.

  4. Current drive at plasma densities required for thermonuclear reactors.

    Science.gov (United States)

    Cesario, R; Amicucci, L; Cardinali, A; Castaldo, C; Marinucci, M; Panaccione, L; Santini, F; Tudisco, O; Apicella, M L; Calabrò, G; Cianfarani, C; Frigione, D; Galli, A; Mazzitelli, G; Mazzotta, C; Pericoli, V; Schettini, G; Tuccillo, A A

    2010-08-10

    Progress in thermonuclear fusion energy research based on deuterium plasmas magnetically confined in toroidal tokamak devices requires the development of efficient current drive methods. Previous experiments have shown that plasma current can be driven effectively by externally launched radio frequency power coupled to lower hybrid plasma waves. However, at the high plasma densities required for fusion power plants, the coupled radio frequency power does not penetrate into the plasma core, possibly because of strong wave interactions with the plasma edge. Here we show experiments performed on FTU (Frascati Tokamak Upgrade) based on theoretical predictions that nonlinear interactions diminish when the peripheral plasma electron temperature is high, allowing significant wave penetration at high density. The results show that the coupled radio frequency power can penetrate into high-density plasmas due to weaker plasma edge effects, thus extending the effective range of lower hybrid current drive towards the domain relevant for fusion reactors.

  5. Scaling rules for critical current density in anisotropic biaxial superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Li, Yingxu, E-mail: yingxuli@swjtu.edu.cn [Applied Mechanics and Structure Safety Key Laboratory of Sichuan Province, School of Mechanics and Engineering, Southwest Jiaotong University, Chengdu, Sichuan 610031 (China); Kang, Guozheng [Applied Mechanics and Structure Safety Key Laboratory of Sichuan Province, School of Mechanics and Engineering, Southwest Jiaotong University, Chengdu, Sichuan 610031 (China); Gao, Yuanwen, E-mail: ywgao@lzu.edu.cn [Key Laboratory of Mechanics on Environment and Disaster in Western China, The Ministry of Education of China, Lanzhou, Gansu 730000 (China); Department of Mechanics and Engineering Science, College of Civil Engineering and Mechanics, Lanzhou University, Lanzhou, Gansu 730000 (China)

    2016-06-15

    Recent researches highlight the additional anisotropic crystallographic axis within the superconducting plane of high temperature superconductors (HTS), demonstrating the superconducting anisotropy of HTS is better understood in the biaxial frame than the previous uniaxial coordinates within the superconducting layer. To quantitatively evaluate the anisotropy of flux pinning and critical current density in HTS, we extend the scaling rule for single-vortex collective pinning in uniaxial superconductors to account for flux-bundle collective pinning in biaxial superconductors. The scaling results show that in a system of random uncorrected point defects, the field dependence of the critical current density is described by a unified function with the scaled magnetic field of the isotropic superconductor. The obtained angular dependence of the critical current density depicts the main features of experimental observations, considering possible corrections due to the strong-pinning interaction.

  6. Definition of current density in the presence of a non-local potential.

    Science.gov (United States)

    Li, Changsheng; Wan, Langhui; Wei, Yadong; Wang, Jian

    2008-04-16

    In the presence of a non-local potential arising from electron-electron interaction, the conventional definition of current density J(c) = (e/2m)([(p-eA)ψ](*)ψ-ψ(*)[(p-eA)ψ]) cannot satisfy the condition of current conservation, i.e., [Formula: see text] in the steady state. In order to solve this problem, we give a new definition of current density including the contribution due to the non-local potential. We show that the current calculated based on the new definition of current density conserves the current and is the same as that obtained from the Landauer-Büttiker formula. Examples are given to demonstrate our results.

  7. High-density turbidity currents: Are they sandy debris flows?

    Energy Technology Data Exchange (ETDEWEB)

    Shanmugam, G. [Mobil Exploration and Producing Technical Center, Dallas, TX (United States)

    1996-01-01

    Conventionally, turbidity currents are considered as fluidal flows in which sediment is supported by fluid turbulence, whereas debris flows are plastic flows in which sediment is supported by matrix strength, dispersive pressure, and buoyant lift. The concept of high-density turbidity current refers to high-concentration, commonly non-turbulent, flows of fluids in which sediment is supported mainly by matrix strength, dispersive pressure, and buoyant lift. The conventional wisdom that traction carpets with entrained turbulent clouds on top represent high-density turbidity currents is a misnomer because traction carpets are neither fluidal nor turbulent. Debris flows may also have entrained turbulent clouds on top. The traction carpet/debris flow and the overriding turbulent clouds are two separate entities in terms of flow rheology and sediment-support mechanism. In experimental and theoretical studies, which has linked massive sands and floating clasts to high-density turbidity currents, the term high-density turbidity current has actually been used for laminar flows. In alleviating this conceptual problem, sandy debris flow is suggested as a substitute for high-density turbidity current. Sandy debris flows represent a continuous spectrum of processes between cohesive and cohesionless debris flows. Commonly they are rheologically plastic. They may occur with or without entrained turbulent clouds on top. Their sediment-support mechanisms include matrix strength, dispersive pressure, and buoyant lift. They are characterized by laminar flow conditions, a moderate to high grain concentration, and a low to moderate mud content. Although flows evolve and transform during the course of transport in density-stratified flows, the preserved features in a deposit are useful to decipher only the final stages of deposition. At present, there are no established criteria to decipher transport mechanism from the depositional record.

  8. Time dependent density functional calculation of plasmon response in clusters

    Institute of Scientific and Technical Information of China (English)

    Wang Feng(王锋); Zhang Feng-Shou(张丰收); Eric Suraud

    2003-01-01

    We have introduced a theoretical scheme for the efficient description of the optical response of a cluster based on the time-dependent density functional theory. The practical implementation is done by means of the fully fledged timedependent local density approximation scheme, which is solved directly in the time domain without any linearization.As an example we consider the simple Na2 cluster and compute its surface plasmon photoabsorption cross section, which is in good agreement with the experiments.

  9. Engineering Critical Current Density Improvement in Ag- Bi-2223 Tapes

    DEFF Research Database (Denmark)

    Wang, W. G.; Seifi, Behrouz; Eriksen, Morten;

    2000-01-01

    Ag alloy sheathed Bi-2223 multifilament tapes were produced by the powder-in-tube method. Engineering critical current density improvement has been achieved through both enhancement of critical current density by control of the thermal behavior of oxide powder and by an increase of the filling...... the superconductor composite sustaining large proportional oxide ceramics in the composite during drawing and rolling process. By optimization of the thermal and mechanical process, a Je of 12 kA/cm2 has been achieved in a 0.183.1 mm2 size tape which carried 67 A...

  10. Current Density Measurements of an Annular-Geometry Ion Engine

    Science.gov (United States)

    Shastry, Rohit; Patterson, Michael J.; Herman, Daniel A.; Foster, John E.

    2012-01-01

    The concept of the annular-geometry ion engine, or AGI-Engine, has been shown to have many potential benefits when scaling electric propulsion technologies to higher power. However, the necessary asymmetric location of the discharge cathode away from thruster centerline could potentially lead to non-uniformities in the discharge not present in conventional geometry ion thrusters. In an effort to characterize the degree of this potential nonuniformity, a number of current density measurements were taken on a breadboard AGI-Engine. Fourteen button probes were used to measure the ion current density of the discharge along a perforated electrode that replaced the ion optics during conditions of simulated beam extraction. Three Faraday probes spaced apart in the vertical direction were also used in a separate test to interrogate the plume of the AGI-Engine during true beam extraction. It was determined that both the discharge and the plume of the AGI-Engine are highly uniform, with variations under most conditions limited to 10% of the average current density in the discharge and 5% of the average current density in the plume. Beam flatness parameter measured 30 mm from the ion optics ranged from 0.85 0.95, and overall uniformity was shown to generally increase with increasing discharge and beam currents. These measurements indicate that the plasma is highly uniform despite the asymmetric location of the discharge cathode.

  11. Current Density Imaging through Acoustically Encoded Magnetometry: A Theoretical Exploration

    CERN Document Server

    Sheltraw, Daniel J

    2014-01-01

    The problem of determining a current density confined to a volume from measurements of the magnetic field it produces exterior to that volume is known to have non-unique solutions. To uniquely determine the current density, or the non-silent components of it, additional spatial encoding of the electric current is needed. In biological systems such as the brain and heart, which generate electric current associated with normal function, a reliable means of generating such additional encoding, on a spatial and temporal scale meaningful to the study of such systems, would be a boon for research. This paper explores a speculative method by which the required additional encoding might be accomplished, on the time scale associated with the propagation of sound across the volume of interest, by means of the application of a radially encoding pulsed acoustic spherical wave.

  12. Inverse Calculation of Power Density for Laser Surface Treatment

    NARCIS (Netherlands)

    Römer, G.R.B.E.; Meijer, J.

    2000-01-01

    Laser beam surface treatment requires a well-defined temperature profile. In this paper an analytic method is presented to solve the inverse problem of heat conduction in solids, based on the 2-dimensional Fourier transform. As a result, the required power density profile of the laser beam can be ca

  13. Orbital-Free Density Functional Theory for Molecular Structure Calculations

    Institute of Scientific and Technical Information of China (English)

    Huajie Chen; Aihui Zhou

    2008-01-01

    We give here an overview of the orbital-free density functional theory that is used for modeling atoms and molecules. We review typical approximations to the kinetic energy, exchange-correlation corrections to the kinetic and Hartree energies, and constructions of the pseudopotentials. We discuss numerical discretizations for the orbital-free methods and include several numerical results for illustrations.

  14. Inverse calculation of power density for laser surface treatment

    NARCIS (Netherlands)

    Römer, Gerardus Richardus, Bernardus, Engelina; Meijer, J.

    2000-01-01

    Laser beam surface treatment requires a well-defined temperature profile. In this paper an analytic method is presented to solve the inverse problem of heat conduction in solids, based on the 2-dimensional Fourier transform. As a result, the required power density profile of the laser beam can be

  15. Reproducibility in density functional theory calculations of solids

    DEFF Research Database (Denmark)

    Lejaeghere, Kurt; Bihlmayer, Gustav; Björkman, Torbjörn

    2016-01-01

    The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. We r...

  16. Inverse calculation of power density for laser surface treatment

    NARCIS (Netherlands)

    Römer, Gerardus Richardus, Bernardus, Engelina; Meijer, J.

    2000-01-01

    Laser beam surface treatment requires a well-defined temperature profile. In this paper an analytic method is presented to solve the inverse problem of heat conduction in solids, based on the 2-dimensional Fourier transform. As a result, the required power density profile of the laser beam can be ca

  17. Electromigration in Sn–Ag solder thin films under high current density

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, X. [School of Computing and Mathematical Sciences, University of Greenwich, 30 Park Row, London SE10 9LS (United Kingdom); Kotadia, H. [Physics Department, School of Natural and Mathematical Sciences, King' s College London, Strand, London WC2R 2LS (United Kingdom); Xu, S. [Department of Electronic Engineering, City University of Hong Kong, 83 Tat Chee Avenue, Kow-loon Tong, Hong Kong (China); Lu, H. [School of Computing and Mathematical Sciences, University of Greenwich, 30 Park Row, London SE10 9LS (United Kingdom); Mannan, S.H. [Physics Department, School of Natural and Mathematical Sciences, King' s College London, Strand, London WC2R 2LS (United Kingdom); Bailey, C. [School of Computing and Mathematical Sciences, University of Greenwich, 30 Park Row, London SE10 9LS (United Kingdom); Chan, Y.C. [Department of Electronic Engineering, City University of Hong Kong, 83 Tat Chee Avenue, Kow-loon Tong, Hong Kong (China)

    2014-08-28

    The electro-migration behavior of a Sn–Ag solder thin film stripe that is deposited on a glass substrate has been investigated under a high current density in the absence ofthermo-migration. The distribution of voids and hillocks at current densities of 4.4–6.0 × 10{sup 4} A/cm{sup 2} has been analyzed optically and using electron microscopy. The voids mainly formed at the cathode side of the stripe where maximum current density was predicted but voids also formed along a line that crosses the stripe. This was explained in terms of the initial voids forming at locations of maximum current density concentration, altering these locations, and then expanding into them. The movement of the maximum current density location is caused by redistribution of current as the voids form. An atomic migration model has been developed and used in this work. It was found that if thermal gradients were completely neglected, the model was unable to account for the divergence of atomic flux density which is necessary for void nucleation. However, the temperature dependence of the diffusivity of atoms is sufficient to account for void nucleation within the timescale of the experiments. - Highlights: • Experimental and computational study of electron migration in a SnAg film • The calculated atomic flux divergence has been used to predict void formation. • Voids caused by electromigration observed at current crowding sites and in other regions.

  18. Accurate Prediction of Transimpedances and Equivalent Input Noise Current Densities of Tuned Optical Receiver Front Ends

    DEFF Research Database (Denmark)

    Liu, Qing Zhong

    1991-01-01

    Novel analytical expressions have been derived for calculating transimpedances and equivalent input noise current densities of five tuned optical receiver front ends based on PIN diode and MESFETs or HEMTs. Miller's capacitance, which has been omitted in previous studies, has been taken into acco...... into account. The accuracy of the expressions has been verified by using Touchstone simulator. The agreement between the calculated and simulated front end performances is very good....

  19. Path to Efficient Lower Hybrid Current Drive at High Density

    Science.gov (United States)

    Baek, S. G.; Bonoli, P. T.; Brunner, D.; Faust, I.; Labombard, B. L.; Parker, R. R.; Shiraiwa, S.; Wallace, G. M.; Wukitch, S.

    2015-11-01

    Recovery of lower hybrid current drive (LHCD) efficiency at high density was demonstrated on Alcator C-Mod by modifying the scrape-off layer (SOL) plasma. RF probe measurements around the C-Mod tokamak indicate that the LH wave amplitude at the high field side wall significantly attenuates with plasma density. This is interpreted as enhanced collisional loss due to the increase in the SOL density and width. By taking advantage of the narrower SOL width by doubling plasma current to 1.1 MA, it is found that the LH wave amplitude maintains its strength, and an effective current drive is extended to above 1x10e20 m-3. An order of magnitude increase in non-thermal Bremsstrahlung emission is consistent with ray-tracing results which take into account the change of SOL profiles with current. In the coming campaign, a further investigation on the role of the SOL plasma is planned by raising plasma current above 1.1 MA. This will be aided with newly developed RF magnetic loop antennas mounted on a radially movable probe head. This system is expected to intercept the LH resonance cone on the first pass, allowing us to measure radial profiles of both the wave amplitude and dominant parallel wavenumber in the SOL for the first time. These data will be compared with the GENRAY ray-tracing code. Work supported by USDoE awards DE-FC02-99ER54512.

  20. Ionospheric midlatitude electric current density inferred from multiple magnetic satellites

    DEFF Research Database (Denmark)

    Shore, R. M.; Whaler, K. A.; Macmillan, S.

    2013-01-01

    A method for inferring zonal electric current density in the mid-to-low latitude F region ionosphere is presented. We describe a method of using near-simultaneous overflights of the Ørsted and CHAMP satellites to define a closed circuit for an application of Ampère's integral law to magnetic data....... Zonal current density from sources in only the region between the two satellites is estimated for the first time. Six years of mutually available vector magnetic data allows overlaps spanning the full 24 h range of local time twice. Solutions are computed on an event-by-event basis after correcting...... for estimates of main and crustal magnetic fields. Current density in the range ±0.1 μA/m2 is resolved, with the distribution of electric current largely matching known features such as the Appleton anomaly. The currents appear unmodulated at times of either high-negative Dst or high F10.7, which has...

  1. The density matrix picture of laser coherent control current

    Institute of Scientific and Technical Information of China (English)

    SHOU Qian; ZHANG Haichao; LIU Luning; LIN Weizhu

    2004-01-01

    The physical substance of the coherent control current and the optical rectification have been analyzed based on density matrix perturbation theory. The analytical results demonstrate that they arise from the real and virtual manifestations of the same nonlinear process associated with diagonal and non-diagonal density matrix.And in terms of polarization, they respectively arise from the intraband and interband polarizations. Both the evolution of the coherent control current exited by ultrafast laser pulse and its dependence on frequency have been studied in time and frequency domains. In order to get an explicit knowledge of intraband polarization and the origination of the coherent control current, we have investigated the initial photo-carriers momentum distribution. The ultrafast decay of the polar momentum population in order of tens of femtosends is given to illustrate its instantaneous optical response.

  2. Reproducibility in density functional theory calculations of solids

    OpenAIRE

    2016-01-01

    This is the author accepted manuscript.The final version is available from the American Association for the Advancement of Science via http://dx.doi.org/10.1126/science.aad3000 The widespread popularity of density-functional theory has given rise to a vast range of dedicated codes to predict molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions on the reproducibility of such predictions. We report the results of a community-...

  3. Calculate Electric Field Gradient of TiO2 Within Density Functional Theory

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    <正>TiO2 electric field gradient has been calculated utilizing WIEN2K program, which is ab initio based on density function theory (DFT). DFT uses the charge density as a variable instead of electronic wave

  4. High dislocation density of tin induced by electric current

    Energy Technology Data Exchange (ETDEWEB)

    Liao, Yi-Han; Liang, Chien-Lung; Lin, Kwang-Lung, E-mail: matkllin@mail.ncku.edu.tw [Department of Material Science and Engineering, National Cheng Kung University, Tainan 70101, Taiwan, R. O. C (China); Wu, Albert T. [Department of Chemical and Material Engineering, National Central University, Jhongli 32001, Taiwan, R. O. C (China)

    2015-12-15

    A dislocation density of as high as 10{sup 17} /m{sup 2} in a tin strip, as revealed by high resolution transmission electron microscope, was induced by current stressing at 6.5 x 10{sup 3} A/ cm{sup 2}. The dislocations exist in terms of dislocation line, dislocation loop, and dislocation aggregates. Electron Backscattered Diffraction images reflect that the high dislocation density induced the formation of low deflection angle subgrains, high deflection angle Widmanstätten grains, and recrystallization. The recrystallization gave rise to grain refining.

  5. Calculation of losses in a HTS current lead with the help of the dimensional analysis

    Energy Technology Data Exchange (ETDEWEB)

    Douine, B.; Leveque, J.; Netter, D.; Rezzoug, A

    2003-12-01

    The calculation of losses is highly required to design any superconducting device. To do that the analytical approach is the best way in term of parameter analysis. Bean's model is based on the fact that the resistive transition is sudden. This assumption is more suitable for low critical temperature superconductors. For ceramics, the transition is smoother, so the variation of electric field E with current density is a function well approached by kJ{sup n}. Using this kind of function and a dimensional analysis the authors propose a new analytic formula to calculate the losses in the case of incomplete penetration of current. Calculated results are compared to measured ones and the validity limit is shown.

  6. Effect of coating current density on the wettability of electrodeposited copper thin film on aluminum substrate

    Directory of Open Access Journals (Sweden)

    Arun Augustin

    2016-09-01

    Full Text Available Copper is the only one solid metal registered by the US Environmental Protection Agency as an antimicrobial touch surface. In touch surface applications, wettability of the surface has high significance. The killing rate of the harmful microbes depends on the wetting of pathogenic solution. Compared to the bulk copper, coated one on aluminum has the advantage of economic competitiveness and the possibility of manufacturing complex shapes. In the present work, the copper coating on the aluminum surface has successfully carried out by electrodeposition using non cyanide alkaline bath. To ensure good adhesion strength, the substrate has been pre-zincated prior to copper deposition. The coating current density is one of the important parameters which determine the nucleation density of the copper on the substrate. To understand the effect of current density on wettability, the coating has done at different current densities in the range of 3 A dm−2 to 9 A dm−2 for fixed time interval. The grain size has been measured from TEM micrographs and showed that as current density increases, grain size reduces from 62 nm to 35 nm. Since the grain size reduces, grain boundary volume has increases. As a result the value of strain energy (calculated by Williamson–Hall method has increased. The density of nodular morphology observed in SEM analysis has been increased with coating current density. Further, wettability studies with respect to double distilled water on the electrodeposited copper coatings which are coated at different current densities are carried out. At higher current density the coating is more wettable by water because at these conditions grain size of the coating decreases and morphology of grain changes to a favorable dense nodularity.

  7. Density functional theory calculations on dipeptide gallic acid interaction

    Science.gov (United States)

    Madhan, B.; Parthasarathi, R.; Subramanian, V.; Raghava Rao, J.; Nair, Balachandran Unni; Ramasami, T.

    2003-02-01

    In the present investigation, an attempt has been made to study the interaction of dipeptides with gallic acid, using Becke3 parameter Lee Yang Parr (B3LYP) method employing 3-21G*, 6-31G* and 6-31+G* basis sets. The interaction energies of the dipeptide-gallic acid complexes are in the range of -5 to -18 kcal/mol depending on the mode of intermolecular complexation. Calculated molecular electrostatic potential (MESP) for the various intermolecular complexes revealed the electrostatic nature of the interaction. Qualitative estimations based on chemical hardness and chemical potential demonstrated fractional electron transfer from dipeptide to gallic acid.

  8. Advanced density matrix renormalization group method for nuclear structure calculations

    CERN Document Server

    Legeza, Ö; Poves, A; Dukelsky, J

    2015-01-01

    We present an efficient implementation of the Density Matrix Renormalization Group (DMRG) algorithm that includes an optimal ordering of the proton and neutron orbitals and an efficient expansion of the active space utilizing various concepts of quantum information theory. We first show how this new DMRG methodology could solve a previous $400$ KeV discrepancy in the ground state energy of $^{56}$Ni. We then report the first DMRG results in the $pf+g9/2$ shell model space for the ground $0^+$ and first $2^+$ states of $^{64}$Ge which are benchmarked with reference data obtained from Monte Carlo shell model. The corresponding correlation structure among the proton and neutron orbitals is determined in terms of the two-orbital mutual information. Based on such correlation graphs we propose several further algorithmic improvement possibilities that can be utilized in a new generation of tensor network based algorithms.

  9. Advanced density matrix renormalization group method for nuclear structure calculations

    Science.gov (United States)

    Legeza, Ã.-.; Veis, L.; Poves, A.; Dukelsky, J.

    2015-11-01

    We present an efficient implementation of the Density Matrix Renormalization Group (DMRG) algorithm that includes an optimal ordering of the proton and neutron orbitals and an efficient expansion of the active space utilizing various concepts of quantum information theory. We first show how this new DMRG methodology could solve a previous 400 keV discrepancy in the ground state energy of 56Ni. We then report the first DMRG results in the p f +g 9 /2 shell model space for the ground 0+ and first 2+ states of 64Ge which are benchmarked with reference data obtained from a Monte Carlo shell model. The corresponding correlation structure among the proton and neutron orbitals is determined in terms of two-orbital mutual information. Based on such correlation graphs we propose several further algorithmic improvement possibilities that can be utilized in a new generation of tensor network based algorithms.

  10. Recent Advances in the Microscopic Calculations of Level Densities by the Shell Model Monte Carlo Method

    Directory of Open Access Journals (Sweden)

    Alhassid Y.

    2014-04-01

    Full Text Available The shell model Monte Carlo (SMMC method enables calculations in model spaces that are many orders of magnitude larger than those that can be treated by conventional methods, and is particularly suitable for the calculation of level densities in the presence of correlations. We review recent advances and applications of SMMC for the microscopic calculation of level densities. Recent developments include (i a method to calculate accurately the ground-state energy of an odd-mass nucleus, circumventing a sign problem that originates in the projection on an odd number of particles, and (ii a method to calculate directly level densities, which, unlike state densities, do not include the spin degeneracy of the levels. We calculated the level densities of a family of nickel isotopes 59−64Ni and of a heavy deformed rare-earth nucleus 162Dy and found them to be in close agreement with various experimental data sets.

  11. Recent Advances in the Microscopic Calculations of Level Densities by the Shell Model Monte Carlo Method

    CERN Document Server

    Alhassid, Y; Liu, S; Mukherjee, A; Nakada, H

    2014-01-01

    The shell model Monte Carlo (SMMC) method enables calculations in model spaces that are many orders of magnitude larger than those that can be treated by conventional methods, and is particularly suitable for the calculation of level densities in the presence of correlations. We review recent advances and applications of SMMC for the microscopic calculation of level densities. Recent developments include (i) a method to calculate accurately the ground-state energy of an odd-mass nucleus, circumventing a sign problem that originates in the projection on an odd number of particles, and (ii) a method to calculate directly level densities, which, unlike state densities, do not include the spin degeneracy of the levels. We calculated the level densities of a family of nickel isotopes $^{59-64}$Ni and of a heavy deformed rare-earth nucleus $^{162}$Dy and found them to be in close agreement with various experimental data sets.

  12. Casimir effect for scalar current densities in topologically nontrivial spaces

    CERN Document Server

    Bellucci, S; Saharyan, N A

    2015-01-01

    We evaluate the Hadamard function and the vacuum expectation value (VEV) of the current density for a charged scalar field, induced by flat boundaries in spacetimes with an arbitrary number of toroidally compactified spatial dimensions. The field operator obeys the Robin conditions on the boundaries and quasiperiodicity conditions with general phases along compact dimensions. In addition, the presence of a constant gauge field is assumed. The latter induces Aharonov-Bohm-type effect on the VEVs. There is a region in the space of the parameters in Robin boundary conditions where the vacuum state becomes unstable. The stability condition depends on the lengths of compact dimensions and is less restrictive than that for background with trivial topology. The vacuum current density is a periodic function of the magnetic flux, enclosed by compact dimensions, with the period equal to the flux quantum. It is explicitly decomposed into the boundary-free and boundary-induced contributions. In sharp contrast to the VEVs...

  13. Numerical Simulation of Density Current Evolution in a Diverging Channel

    Directory of Open Access Journals (Sweden)

    Mitra Javan

    2012-01-01

    Full Text Available When a buoyant inflow of higher density enters a reservoir, it sinks below the ambient water and forms an underflow. Downstream of the plunge point, the flow becomes progressively diluted due to the fluid entrainment. This study seeks to explore the ability of 2D width-averaged unsteady Reynolds-averaged Navier-Stokes (RANS simulation approach for resolving density currents in an inclined diverging channel. 2D width-averaged unsteady RANS equations closed by a buoyancy-modified − turbulence model are integrated in time with a second-order fractional step approach coupled with a direct implicit method and discretized in space on a staggered mesh using a second-order accurate finite volume approach incorporating a high-resolution semi-Lagrangian technique for the convective terms. A series of 2D width-averaged unsteady simulations is carried out for density currents. Comparisons with the experimental measurements and the other numerical simulations show that the predictions of velocity and density field are with reasonable accuracy.

  14. Magnetic topology and current channels in plasmas with toroidal current density inversions

    Science.gov (United States)

    Ciro, D.; Caldas, I. L.

    2013-10-01

    The equilibrium magnetic field inside axisymmetric plasmas with inversions on the toroidal current density is considered. Previous works have shown that internal regions with negative current density lead to non-nested magnetic surfaces inside the plasma. Following these results, we derive a general expression relating the positive and negative currents inside the non-nested surfaces. This is done in terms of an anisotropy parameter that is model-independent and is based in very general properties of the magnetic field. We demonstrate that the positive currents in axisymmetric islands screen the negative one in the plasma center by reaching about twice its magnitude. Further, we illustrate these results by developing a family of analytical local solutions for the poloidal magnetic field in a region of interest that contains the inverted current. These local solutions exhibit non-nested magnetic surfaces with a combined current of at least twice the magnitude of the negative one, as prescribed from the topological arguments, and allow to study topological transitions driven by geometrical changes in the current profile. To conclude, we discuss the signatures of internal current density inversions in a confinement device and show that magnetic pitch measurements may be inappropriate to differentiate current reversals and small current holes in plasmas.

  15. Morphology and Density Structure of Post-CME Current Sheets

    Science.gov (United States)

    Vrsnak, B.; Poletto, G.; Vujic, E.; Vourlidas, A.

    2009-01-01

    Eruption of a coronal mass ejection (CME) is believed to drag and open the coronal magnetic field, presumably leading to the formation of a large-scale current sheet and field relaxation by magnetic reconnection. This paper analyzes the physical characteristics of ray-like coronal features formed in the aftermath of CMEs, to confirm whether interpreting such phenomena in terms of a reconnecting current sheet is consistent with observations. Methods: The study focuses on UVCS/SOHO and LASCO/SOHO measurements of the ray width, density excess, and coronal velocity field as a function of the radial distance. The morphology of the rays implies that they are produced by Petschek-like reconnection in the large-scale current sheet formed in the wake of CME. The hypothesis is supported by the flow pattern, often showing outflows along the ray, and sometimes also inflows into the ray. The inferred inflow velocities range from 3 to 30 km/s, and are consistent with the narrow opening-angle of rays, which add up to a few degrees. The density of rays is an order of magnitude higher than in the ambient corona. The model results are consistent with the observations, revealing that the main cause of the density excess in rays is a transport of the dense plasma from lower to higher heights by the reconnection outflow.

  16. Challenging Density Functional Theory Calculations with Hemes and Porphyrins

    Directory of Open Access Journals (Sweden)

    Sam P. de Visser

    2016-04-01

    Full Text Available In this paper we review recent advances in computational chemistry and specifically focus on the chemical description of heme proteins and synthetic porphyrins that act as both mimics of natural processes and technological uses. These are challenging biochemical systems involved in electron transfer as well as biocatalysis processes. In recent years computational tools have improved considerably and now can reproduce experimental spectroscopic and reactivity studies within a reasonable error margin (several kcal·mol−1. This paper gives recent examples from our groups, where we investigated heme and synthetic metal-porphyrin systems. The four case studies highlight how computational modelling can correctly reproduce experimental product distributions, predicted reactivity trends and guide interpretation of electronic structures of complex systems. The case studies focus on the calculations of a variety of spectroscopic features of porphyrins and show how computational modelling gives important insight that explains the experimental spectra and can lead to the design of porphyrins with tuned properties.

  17. Theoretical Modeling of Internal Hydraulic Jump in Density Currents

    CERN Document Server

    Firoozabadi, Bahar; Aryanfar, Asghar; Afshin, Hossein

    2013-01-01

    In this paper, we propose an analytical framework for internal hydraulic jumps. Density jumps or internal hydraulic jumps occur when a supper critical flow of water discharges into a stagnant layer of water with slightly different density. The approach used here is control volume method which is also used to analyze ordinary hydraulic jumps. The important difference here is that entrainment is taken into account. Using conservation equations with the aid of some simplifying assumptions we come to an equation that gives jump downstream height as function of jump upstream characteristics and the entrainment. To determine the magnitude of downstream height we use an experimental equation for calculating the entrainment. Finally we verify our framework by comparing the height that we gain from the derived equation with some experimental data.

  18. The importance of current contributions to shielding constants in density-functional theory.

    Science.gov (United States)

    Reimann, Sarah; Ekström, Ulf; Stopkowicz, Stella; Teale, Andrew M; Borgoo, Alex; Helgaker, Trygve

    2015-07-28

    The sources of error in the calculation of nuclear-magnetic-resonance shielding constants determined by density-functional theory are examined. Highly accurate Kohn-Sham wave functions are obtained from coupled-cluster electron density functions and used to define accurate-but current independent-density-functional shielding constants. These new reference values, in tandem with high-accuracy coupled-cluster shielding constants, provide a benchmark for the assessment of errors in common density-functional approximations. In particular the role of errors arising in the diamagnetic and paramagnetic terms is investigated, with particular emphasis on the role of current-dependence in the latter. For carbon and nitrogen the current correction is found to be, in some cases, larger than 10 ppm. This indicates that the absence of this correction in general purpose exchange-correlation functionals is one of the main sources of error in shielding calculations using density functional theory. It is shown that the current correction improves the shielding performance of many popular approximate DFT functionals.

  19. Antisites in III-V semiconductors: Density functional theory calculations

    KAUST Repository

    Chroneos, A.

    2014-07-14

    Density functional based simulation, corrected for finite size effects, is used to investigate systematically the formation of antisite defects in III-V semiconductors (III=Al, Ga, and In and V=P, As, and Sb). Different charge states are modelled as a function of the Fermi level and under different growth conditions. The formation energies of group III antisites (III V q) decrease with increasing covalent radius of the group V atom though not group III radius, whereas group V antisites (V I I I q) show a consistent decrease in formation energies with increase in group III and group V covalent radii. In general, III V q defects dominate under III-rich conditions and V I I I q under V-rich conditions. Comparison with equivalent vacancy formation energy simulations shows that while antisite concentrations are always dominant under stoichiometric conditions, modest variation in growth or doping conditions can lead to a significantly higher concentration of vacancies. © 2014 AIP Publishing LLC.

  20. Antisites in III-V semiconductors: Density functional theory calculations

    Energy Technology Data Exchange (ETDEWEB)

    Chroneos, A., E-mail: alex.chroneos@open.ac.uk [Engineering and Innovation, The Open University, Milton Keynes MK7 6AA (United Kingdom); Tahini, H. A. [Department of Materials, Imperial College London, London SW7 2AZ (United Kingdom); PSE Division, KAUST, Thuwal 23955-6900 (Saudi Arabia); Schwingenschlögl, U., E-mail: udo.schwingenschlogl@kaust.edu.sa [PSE Division, KAUST, Thuwal 23955-6900 (Saudi Arabia); Grimes, R. W., E-mail: r.grimes@imperial.ac.uk [Department of Materials, Imperial College London, London SW7 2AZ (United Kingdom)

    2014-07-14

    Density functional based simulation, corrected for finite size effects, is used to investigate systematically the formation of antisite defects in III-V semiconductors (III = Al, Ga, and In and V = P, As, and Sb). Different charge states are modelled as a function of the Fermi level and under different growth conditions. The formation energies of group III antisites (III{sub V}{sup q}) decrease with increasing covalent radius of the group V atom though not group III radius, whereas group V antisites (V{sub III}{sup q}) show a consistent decrease in formation energies with increase in group III and group V covalent radii. In general, III{sub V}{sup q} defects dominate under III-rich conditions and V{sub III}{sup q} under V-rich conditions. Comparison with equivalent vacancy formation energy simulations shows that while antisite concentrations are always dominant under stoichiometric conditions, modest variation in growth or doping conditions can lead to a significantly higher concentration of vacancies.

  1. Magnetohydrodynamically stable plasma with supercritical current density at the axis

    Energy Technology Data Exchange (ETDEWEB)

    Burdakov, A. V. [Budker Institute of Nuclear Physics, 11 Lavrentjev Avenue, 630090 Novosibirsk (Russian Federation); Novosibirsk State Technical University, 20 Karl Marks Avenue, 630092 Novosibirsk (Russian Federation); Postupaev, V. V., E-mail: V.V.Postupaev@inp.nsk.su; Sudnikov, A. V. [Budker Institute of Nuclear Physics, 11 Lavrentjev Avenue, 630090 Novosibirsk (Russian Federation); Novosibirsk State University, 2 Pirogova st., 630090 Novosibirsk (Russian Federation)

    2014-05-15

    In this work, an analysis of magnetic perturbations in the GOL-3 experiment is given. In GOL-3, plasma is collectively heated in a multiple-mirror trap by a high-power electron beam. During the beam injection, the beam-plasma interaction maintains a high-level microturbulence. This provides an unusual radial profile of the net current (that consists of the beam current, current of the preliminary discharge, and the return current). The plasma core carries supercritical current density with the safety factor well below unity, but as a whole, the plasma is stable with q(a) ≈ 4. The net plasma current is counter-directed to the beam current; helicities of the magnetic field in the core and at the edge are of different signs. This forms a system with a strong magnetic shear that stabilizes the plasma core in good confinement regimes. We have found that the most pronounced magnetic perturbation is the well-known n = 1, m = 1 mode for both stable and disruptive regimes.

  2. The origin of linear scaling Fock matrix calculation with density prescreening

    Energy Technology Data Exchange (ETDEWEB)

    Mitin, Alexander V., E-mail: mitin@phys.chem.msu.ru [Chemistry Department, Moscow State University, Moscow, 119991 (Russian Federation)

    2015-12-31

    A theorem was proven, which reads that the number of nonzero two-electron integrals scales linearly with respect to the number of basis functions for large molecular systems. This permits to show that linear scaling property of the Fock matrix calculation with using density prescreening arises due to linear scaling properties of the number of nonzero two-electron integrals and the number of leading matrix elements of density matrix. This property is reinforced by employing the density prescreening technique. The use of the density difference prescreening further improves the linear scaling property of the Fock matrix calculation method. As a result, the linear scaling regime of the Fock matrix calculation can begin from the number of basis functions of 2000–3000 in dependence on the basis function type in molecular calculations. It was also shown that the conventional algorithm of Fock matrix calculation from stored nonzero two-electron integrals with density prescreening possesses linear scaling property.

  3. Water Dissociation Phenomena on a Bipolar Membrane——Current-voltage Curve in Relation with Ionic Transport and Limiting Current Density

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The water dissociation mechanism on a bipolar membrane under the electrical field was investigated and characterized in terms of ionic transport and limiting current density. It is considered that the depletion layer exists at the junction of a bipolar membrane, which is coincided with the viewpoint of the most literatures, but we also consider that the thickness and conductivity of this layer is not only related with the increase of the applied voltage but also with the limiting current density. Below the limiting current density, the thickness of the depletion layer keeps a constant and the conductivity decreases with the increase of the applied voltage;while above the limiting current density, the depletion thickness will increase with the increase of the applied voltage and the conductivity keeps a very low constant. Based on the data reported in the literatures and independent determinations, the limiting current density was calculated and the experimental curves Ⅰ- Ⅴ in the two directions were compared with the theoretical calculations. It is demonstrated that above the limiting current density, the experimental results,either in the L-H direction or in the H-L direction, are consistent with the theoretical calculations; below the limiting current density, a slight deviation exists between the experimental and the theoretical results, and between the experimental results in the two directions. The change in Donnan potential due to the asymmetry of the mono-layers and the changes of ionic composition in the two directions is possibly responsible for this deviation.

  4. Effect of a pinning field on the critical current density for current-induced domain wall motion in perpendicular magnetic anisotropy nanowires.

    Science.gov (United States)

    Ooba, Ayaka; Fujimura, Yuma; Takahashi, Kota; Komine, Takashi; Sugita, Ryuji

    2012-09-01

    In this study, the effect of a pinning field on the critical current density for current-induced domain wall motion in nanowires with perpendicular magnetic anisotropy was investigated using micromagnetic simulations. In order to estimate the pinning field in notched nanowires, we conducted wall energy calculations for nanowires with various saturation magnetizations. The pinning field increased as the notch size increased. The pinning field decreased as the saturation magnetization decreased. As a result, the decreased in the pinning field causes the reduction of the critical current density. Therefore, a significant reduction of the critical current density can be obtained by decreasing the saturation magnetization, even if wall pinning occurs.

  5. Stochastic Time-Dependent Current-Density Functional Theory

    Science.gov (United States)

    D'Agosta, Roberto

    2008-03-01

    Static and dynamical density functional methods have been applied with a certain degree of success to a variety of closed quantum mechanical systems, i.e., systems that can be described via a Hamiltonian dynamics. However, the relevance of open quantum systems - those coupled to external environments, e.g., baths or reservoirs - cannot be overestimated. To investigate open quantum systems with DFT methods we have introduced a new theory, we have named Stochastic Time-Dependent Current Density Functional theory (S-TDCDFT) [1]: starting from a suitable description of the system dynamics via a stochastic Schrödinger equation [2], we have proven that given an initial quantum state and the coupling between the system and the environment, there is a one-to-one correspondence between the ensemble-averaged current density and the external vector potential applied to the system.In this talk, I will introduce the stochastic formalism needed for the description of open quantum systems, discuss in details the theorem of Stochastic TD-CDFT, and provide few examples of its applicability like the dissipative dynamics of excited systems, quantum-measurement theory and other applications relevant to charge and energy transport in nanoscale systems.[1] M. Di Ventra and R. D'Agosta, Physical Review Letters 98, 226403 (2007)[2] N.G. van Kampen, Stochastic processes in Physics and Chemistry, (North Holland, 2001), 2nd ed.

  6. Calculations using the circuit equation for current and field distributions of type II superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Tominaka, Toshiharu [Ministry of Education, Culture, Sports, Science and Technology (MEXT), 2-5-1, Marunouchi, Chiyoda-ku, Tokyo 100-8959 (Japan)

    2006-10-15

    The current distributions of untwisted infinitely long superconductors have been studied during the current sweep and under an external field, using the inductance matrix among superconducting finite elements which are generated from a superconductor. The self- and mutual inductances of general polygonal conductors with a uniform current density over each cross section are precisely calculated from the analytical expressions for the geometrical mean distances. The current distributions among each superconducting element are obtained by solving the circuit equation with the Bean model and a nonlinear E-J relation based on the power law. In addition, the magnetic field and vector potential distributions of an untwisted superconducting composite are also obtained, using the analytical expressions for the magnetic field and vector potential due to polygonal conductors.

  7. High Current Density 2D/3D Esaki Tunnel Diodes

    CERN Document Server

    Krishnamoorthy, Sriram; Lee, Choong Hee; Zhang, Yuewei; McCulloch, William D; Johnson, Jared M; Hwang, Jinwoo; Wu, Yiying; Rajan, Siddharth

    2016-01-01

    The integration of two-dimensional materials such as transition metal dichalcogenides with bulk semiconductors offer interesting opportunities for 2D/3D heterojunction-based novel device structures without any constraints of lattice matching. By exploiting the favorable band alignment at the GaN/MoS2 heterojunction, an Esaki interband tunnel diode is demonstrated by transferring large area, Nb-doped, p-type MoS2 onto heavily n-doped GaN. A peak current density of 446 A/cm2 with repeatable room temperature negative differential resistance, peak to valley current ratio of 1.2, and minimal hysteresis was measured in the MoS2/GaN non-epitaxial tunnel diode. A high current density of 1 kA/cm2 was measured in the Zener mode (reverse bias) at -1 V bias. The GaN/MoS2 tunnel junction was also modeled by treating MoS2 as a bulk semiconductor, and the electrostatics at the 2D/3D interface was found to be crucial in explaining the experimentally observed device characteristics.

  8. Emergent loop current order from pair density wave superconductivity

    Science.gov (United States)

    Kashyap, Manoj; Melchert, Drew; Agterberg, Daniel

    2015-03-01

    In addition to charge density wave (CDW) order, there is evidence that the pseudogap phase in the cuprates breaks time reversal symmetry. Here we show that pair density wave (PDW) states give rise to a translational invariant non-superconducting order parameter that breaks time reversal and parity symmetries, but preserves their product. This secondary order parameter has a different origin, but shares the same symmetry properties as a magnetoelectric loop current order that has been proposed earlier in the context of the cuprates to explain the appearance of intra-cell magnetic order. We further show that, due to fluctuations, this secondary loop current order, which represents the breaking of discrete symmetries, can preempt PDW order, which breaks both continuous and discrete symmetries. In such a phase, the emergent loop current order coexists with spatial short range CDW and short range superconducting order. Finally, we propose a PDW phase that accounts for intra-cell magnetic order and the Kerr effect, has CDW order consistent with x-ray scattering and nuclear magnetic resonance observations, and quasi-particle properties consistent with angle resolved photoemission scattering. We acknowledge support from NSF Grant No. DMR-1335215

  9. The current density in quantum electrodynamics in external potentials

    Energy Technology Data Exchange (ETDEWEB)

    Schlemmer, Jan, E-mail: jan.schlemmer@univie.ac.at [Fakultät für Physik, Universität Wien, Boltzmanngasse 5, 1090 Wien (Austria); Zahn, Jochen, E-mail: jochen.zahn@itp.uni-leipzig.de [Institut für Theoretische Physik, Universität Leipzig, Brüderstr. 16, 04103 Leipzig (Germany)

    2015-08-15

    We review different definitions of the current density for quantized fermions in the presence of an external electromagnetic field. Several deficiencies in the popular prescription due to Schwinger and the mode sum formula for static external potentials are pointed out. We argue that Dirac’s method, which is the analog of the Hadamard point-splitting employed in quantum field theory in curved space–times, is conceptually the most satisfactory. As a concrete example, we discuss vacuum polarization and the stress–energy tensor for massless fermions in 1+1 dimension. Also a general formula for the vacuum polarization in static external potentials in 3+1 dimensions is derived.

  10. Discretizing Transient Current Densities in the Maxwell Equations

    Energy Technology Data Exchange (ETDEWEB)

    Stowell, M L

    2008-11-25

    We will briefly discuss a technique for applying transient volumetric current sources in full-wave, time-domain electromagnetic simulations which avoids the need for divergence cleaning. The method involves both 'edge-elements' and 'face-elements' in conjunction with a particle-in-cell scheme to track the charge density. Results from a realistic, 6.7 million element, 3D simulation are shown. While the author may have a finite element bias the technique should be applicable to finite difference methods as well.

  11. Reliability of quantitative EEG (qEEG) measures and LORETA current source density at 30 days.

    Science.gov (United States)

    Cannon, Rex L; Baldwin, Debora R; Shaw, Tiffany L; Diloreto, Dominic J; Phillips, Sherman M; Scruggs, Annie M; Riehl, Timothy C

    2012-06-14

    There is a growing interest for using quantitative EEG and LORETA current source density in clinical and research settings. Importantly, if these indices are to be employed in clinical settings then the reliability of these measures is of great concern. Neuroguide (Applied Neurosciences) is sophisticated software developed for the analyses of power, and connectivity measures of the EEG as well as LORETA current source density. To date there are relatively few data evaluating topographical EEG reliability contrasts for all 19 channels and no studies have evaluated reliability for LORETA calculations. We obtained 4 min eyes-closed and eyes-opened EEG recordings at 30-day intervals. The EEG was analyzed in Neuroguide and FFT power, coherence and phase was computed for traditional frequency bands (delta, theta, alpha and beta) and LORETA current source density was calculated in 1 Hz increments and summed for total power in eight regions of interest (ROI). In order to obtain a robust measure of reliability we utilized a random effects model with an absolute agreement definition. The results show very good reproducibility for total absolute power and coherence. Phase shows lower reliability coefficients. LORETA current source density shows very good reliability with an average 0.81 for ECB and 0.82 for EOB. Similarly, the eight regions of interest show good to very good agreement across time. Implications for future directions and use of qEEG and LORETA in clinical populations are discussed.

  12. The influence of critical current density of Bi-2212 superconductors by defects after Yb-doping

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Tianni [State key Laboratory for Mechanical Behavior of Materials of Xi' an Jiaotong University, Xi' an 710014 (China); SMRC, Northwest Institute for Nonferrous Metal Research, Xi' an 710016 (China); Zhang, Cuiping [SMRC, Northwest Institute for Nonferrous Metal Research, Xi' an 710016 (China); Guo, Shengwu [State key Laboratory for Mechanical Behavior of Materials of Xi' an Jiaotong University, Xi' an 710014 (China); Wu, Yifang [State key Laboratory for Mechanical Behavior of Materials of Xi' an Jiaotong University, Xi' an 710014 (China); SMRC, Northwest Institute for Nonferrous Metal Research, Xi' an 710016 (China); Li, Chengshan, E-mail: csli368@126.com [SMRC, Northwest Institute for Nonferrous Metal Research, Xi' an 710016 (China); Zhou, Lian [State key Laboratory for Mechanical Behavior of Materials of Xi' an Jiaotong University, Xi' an 710014 (China); SMRC, Northwest Institute for Nonferrous Metal Research, Xi' an 710016 (China)

    2015-12-15

    Highlights: • Ca substituting Yb element in Bi-2212 single crystal. • The critical current density of this sample is the highest without the optimal Tc value. • The Cu–O{sub 2} and Ca–O layers in pure and doping samples are observed using HRTEM. • The optimal defect density is calculated. - Abstract: Bi{sub 2}Sr{sub 2}Ca{sub 1−x}Yb{sub x}Cu{sub 2}O{sub 8+δ} (Bi-2212) single crystals with x = 0.000, 0.005, 0.010 and 0.020 have been prepared by self-flux method. The influences of Yb doping on the formation of the dislocations in the lattice structures, as well as the related current carrying capability are investigated. Due to the SQUID measurement and the Bean model calculation, the maximum critical current density (Jc) is obtained when the Yb doping content is x = 0.010, though the Tc and the carrier concentration are not in the optimal region. Based on the HRTEM analyses of the Ca–O and Cu–O{sub 2} layers, the optimal dislocation density in the Cu–O{sub 2} layers is deduced according to the number of the dislocations per unit area. Besides, the sizes of the dislocations also prove the effectiveness of Yb substitution on the enhancement of the current carrying capability in Bi-2212 single crystals.

  13. On the theory of the electric field and current density in a superconductor carrying transport current

    Energy Technology Data Exchange (ETDEWEB)

    Carr, W.J. [LEI 700 Technology Dr., Pittsburgh, PA 15219 (United States)]. E-mail: wjamescarrjr@att.net

    2005-09-15

    A theory is given to explain the physics behind the flow of low-frequency ac transport current around a closed superconducting circuit, where the circuit consists of two long, straight, parallel, uniform conductors, connected to each other at one end and to an applied emf at the other end. Thus one conductor is the return path for the other. A question of interest is what drives the current at any given point in the circuit. The answer given here is a surface charge, where the purpose of the surface charge is to spread the local emf around the circuit, so that at each point in the conductor it produces, together with the electric field of the vector potential, the electric field necessary for the current to flow. But it is then necessary to explain how the surface charge gets there, which is the central problem of the present analysis. The conclusion is that the total current density consists of the superposition of a large transport current and a very much smaller current system of a different symmetry. The transport current density is defined as a two-dimensional current density with no divergence. It flows uniformly along the conductor length, but can vary over the cross-section. The small additional current density has a much different symmetry, being three-dimensional and diverging at the surface of the conductor. Based on a slightly modified Bean model the transport current is treated as supercurrent having the value {+-}J {sub c}, while the small additional system of current is like normal current, with a density given by the electric field divided by a resistivity. The electric field is computed from the sum of the negative time derivative of the vector potential and the negative gradient of the scalar potential due to the surface charge. It has components parallel and perpendicular to the long axis of the conductor. Thus the small normal current density has a perpendicular component which flows into or out of the surface thereby creating the surface charge

  14. Doubled critical current density in Bi-2212 round wires by reduction of the residual bubble density

    Science.gov (United States)

    Jiang, J.; Starch, W. L.; Hannion, M.; Kametani, F.; Trociewitz, U. P.; Hellstrom, E. E.; Larbalestier, D. C.

    2011-08-01

    We have recently shown that the gas present in the only ~ 70% dense filaments of as-drawn Bi-2212 wire agglomerates into large bubbles that fill the entire filament diameter during the melt phase of the heat treatment. Once formed, these bubbles never disappear, although they can be bridged by 2212 grains formed on cooling. In order to test the effect of these bubbles on the critical current Ic, we increased the density of the filaments after drawing using 2 GPa of cold isostatic pressure, finding that the bubble density and size were greatly reduced and that Ic could be at least doubled. We conclude that enhancement of the filament packing density is of great importance for making major Ic improvements in this very useful, round superconducting wire.

  15. Toward a better parameterization of nuclear density for α-decay calculation

    Energy Technology Data Exchange (ETDEWEB)

    Ismail, M.; Ellithi, A.Y. [Physics Department, Faculty of Science, Cairo University, Giza (Egypt); Adel, A. [Physics Department, Faculty of Science, Cairo University, Giza (Egypt); Physics Department, College of Science, Majmaah University, Al Zulfi (Saudi Arabia); Abdulghany, A.R., E-mail: abdulghany@sci.cu.edu.eg [Physics Department, Faculty of Science, Cairo University, Giza (Egypt)

    2016-03-15

    Starting from three-parameter Fermi distribution of nuclear densities, we used two formulas, for calculating the half-density radius, to study the effect of variation of radius of daughter nucleus on both α-decay half-life and α-preformation factor. We compared the results of the aforementioned two formulas with the corresponding results obtained from the nuclear densities of Hartree–Fock calculation derived from the BSk2 Skyrme force. We considered >60 isotopes of Po and Rn α-emitter elements and studied the variation of half-life and preformation factor with density parameters. We found that the variation of density parameters of daughter nuclei highly affects the calculated half-life and the extracted value of preformation factor, but the behavior of these two quantities with variation of parent neutron number is almost independent of the density parameters.

  16. Tokamak equilibria with strong toroidal current density reversal

    Science.gov (United States)

    Ludwig, G. O.; Rodrigues, Paulo; Bizarro, João P. S.

    2013-05-01

    The equilibrium of large magnetic islands in the core of a tokamak under conditions of strong toroidal current density reversal is investigated by a new method. The method uses distinct spectral representations to describe each simply connected region as well as the containing shell geometry. This ideal conducting shell may substitute for the plasma edge region or take a virtual character representing the external equilibrium field effect. The internal equilibrium of the islands is solved within the framework of the variational moment method. Equivalent surface current densities are defined on the boundaries of the islands and on the thin containing shell, giving a straightforward formulation to the interaction between regions. The equilibrium of the island-shell system is determined by matching moments of the Dirichlet boundary conditions. Finally, the macroscopic stability against a class of tilting displacements is examined by means of an energy principle. It is found out that the up-down symmetric islands are stable to this particular perturbation and geometry but the asymmetric system presents a bifurcation in the equilibrium.

  17. Evaluation of centrifugation parameters for density gradient experiments by means of a programmable pocket calculator.

    Science.gov (United States)

    Kreutzfeldt, C

    1980-10-01

    A calculation program is proposed suitable for programmable pocket calculators (e.g. HP series) to estimate s20,w f omega2 dt values from density gradient centrifugation data. The program can be applied to linear or exponential density gradients prepared from sucrose or glycerol solutions spun in zonal rotors or swinging bucket rotors. A wide solute concentration range and temperature range is accounted for. Constants for empirical density calculation of glycerol and sucrose solutions concentrated in % (w/v) are estimated. Experimental verification of the program was carried out.

  18. Non equilibrium steady states: fluctuations and large deviations of the density and of the current

    OpenAIRE

    Derrida, B.

    2007-01-01

    These lecture notes give a short review of methods such as the matrix ansatz, the additivity principle or the macroscopic fluctuation theory, developed recently in the theory of non-equilibrium phenomena. They show how these methods allow to calculate the fluctuations and large deviations of the density and of the current in non-equilibrium steady states of systems like exclusion processes. The properties of these fluctuations and large deviation functions in non-equilibrium steady states (fo...

  19. Non-equilibrium steady states: fluctuations and large deviations of the density and of the current

    Science.gov (United States)

    Derrida, Bernard

    2007-07-01

    These lecture notes give a short review of methods such as the matrix ansatz, the additivity principle or the macroscopic fluctuation theory, developed recently in the theory of non-equilibrium phenomena. They show how these methods allow us to calculate the fluctuations and large deviations of the density and the current in non-equilibrium steady states of systems like exclusion processes. The properties of these fluctuations and large deviation functions in non-equilibrium steady states (for example, non-Gaussian fluctuations of density or non-convexity of the large deviation function which generalizes the notion of free energy) are compared with those of systems at equilibrium.

  20. Hydraulic jumps within pyroclastic density currents and their sedimentary record

    Science.gov (United States)

    Douillet, G.; Mueller, S.; Kueppers, U.; Dingwell, D. B.

    2013-12-01

    This contribution presents a complete and comprehensive formulation of the hydraulic jump phenomenon and reviews sedimentary structures that may be associated with them. Beginning from the general fluid phenomenon, we then focus on examples from pyroclastic density currents in order to infer dynamic parameters on the parent flows. A hydraulic jump is a fluid dynamics phenomenon that corresponds to the sudden increase of the thickness of a flow accompanied by a decrease of its velocity and/or density. A hydraulic jump is the expression of the transition of the flow from two different flow regimes: supercritical to subcritical. This entrains a change in the energy balance between kinetic energy and gravity potential energy. Recently, the terms of 'pneumatic jumps' have been used for similar phenomenon driven within a gas phase, and granular jumps for dense granular flows. It is thought that such strong changes in the flow conditions may leave characteristic structures in the sedimentary record. Indeed, the main variables influencing the sedimentation rate are the flow velocity, particle concentration and turbulence level, all of them strongly affected by a hydraulic jump. Structures deposited by hydraulic/pneumatic jumps have been called cyclic steps and chute and pool structures. Chute and pools represent the record of a single supercritical to subcritical transition, whereas cyclic steps are produced by stable trains of hydraulic jumps and subsequent re-accelerations. Pyroclastic density currents (PDCs) are gas and pyroclasts flows. As such, they can be subjected to granular and pneumatic jumps and their deposit have often been interpreted as containing records of jumps. Steep sided truncations covered by lensoidal layers have been interpreted as the record of internal jumps within density stratified flows. Fines-depleted breccias at breaks in slope are thought to result from the enhanced turbulence at a jump of the entire flow. Sudden increases in thickness of

  1. Cardiac activation mapping using ultrasound current source density imaging (UCSDI).

    Science.gov (United States)

    Olafsson, Ragnar; Witte, Russell S; Jia, Congxian; Huang, Sheng-Wen; Kim, Kang; O'Donnell, Matthew

    2009-03-01

    We describe the first mapping of biological current in a live heart using ultrasound current source density imaging (UCSDI). Ablation procedures that treat severe heart arrhythmias require detailed maps of the cardiac activation wave. The conventional procedure is time-consuming and limited by its poor spatial resolution (5-10 mm). UCSDI can potentially improve on existing mapping procedures. It is based on a pressure-induced change in resistivity known as the acousto-electric (AE) effect, which is spatially confined to the ultrasound focus. Data from 2 experiments are presented. A 540 kHz ultrasonic transducer (f/# = 1, focal length = 90 mm, pulse repetition frequency = 1600 Hz) was scanned over an isolated rabbit heart perfused with an excitation-contraction decoupler to reduce motion significantly while retaining electric function. Tungsten electrodes inserted in the left ventricle recorded simultaneously the AE signal and the low-frequency electrocardiogram (ECG). UCSDI displayed spatial and temporal patterns consistent with the spreading activation wave. The propagation velocity estimated from UCSDI was 0.25 +/- 0.05 mm/ms, comparable to the values obtained with the ECG signals. The maximum AE signal-to-noise ratio after filtering was 18 dB, with an equivalent detection threshold of 0.1 mA/ cm(2). This study demonstrates that UCSDI is a potentially powerful technique for mapping current flow and biopotentials in the heart.

  2. Development of high temperature superconductors having high critical current density

    Energy Technology Data Exchange (ETDEWEB)

    Hong, Gye Wong; Kim, C. J.; Lee, H.G.; Kwon, S. C.; Lee, H. J.; Kim, K. B.; Park, J. Y.; Jung, C. H

    2000-08-01

    Fabrication of high T{sub c} superconductors and its applications for electric power device were carried out for developing superconductor application technologies. High quality YBCO superconductors was fabricated by melt texture growth, top-seeded melt growth process and multi-seeded melt growth process and the properties was compared. The critical current density of the melt processed YBCO superconductors was about few 10,000 A/cm{sup 2} and the levitation force was 50 N. The processing time needed for the growth of the 123 single grain was greatly reduced by applying multi-seeding without no significant degradation of the levitation force. The multi-seeded melt growth process was confirmed as a time-saving and cost-effective method for the fabrication of bulk superconductors with controlled crystallographic orientation.

  3. Critical current densities in Bi-2223 sinter forgings.

    Energy Technology Data Exchange (ETDEWEB)

    Balachandran, U.; Fisher, B. L.; Goretta, K. C.; Harris, N. C.; Murayama, N.

    1999-07-23

    (Bi,Pb){sub 2}Sr{sub 2}Ca{sub 2}Cu{sub 3}O{sub x} (Bi-2223) bars, prepared by sinter forging, exhibited good phase purity and strong textures with the c axes of the Bi-2223 grains parallel to the forging direction. The initial zero-field critical current density (J{sub c}) of the bars was 10{sup 3} A/cm{sup 2}, but because the forged bars were uncoated, this value decreased with repeated thermal cycling. J{sub c} as a function of applied magnetic field magnitude and direction roughly followed the dependencies exhibited by Ag-sheathed Bi-2223 tapes, but the forged bars were more strongly dependent on field strength and less strongly dependent on field angle.

  4. Ultra-high current density thin-film Si diode

    Science.gov (United States)

    Wang, Qi

    2008-04-22

    A combination of a thin-film .mu.c-Si and a-Si:H containing diode structure characterized by an ultra-high current density that exceeds 1000 A/cm.sup.2, comprising: a substrate; a bottom metal layer disposed on the substrate; an n-layer of .mu.c-Si deposited the bottom metal layer; an i-layer of .mu.c-Si deposited on the n-layer; a buffer layer of a-Si:H deposited on the i-layer, a p-layer of .mu.c-Si deposited on the buffer layer; and a top metal layer deposited on the p-layer.

  5. Analysis of plasma equilibrium based on orbit-driven current density profile in steady-state plasma on QUEST

    Energy Technology Data Exchange (ETDEWEB)

    Nakamura, K., E-mail: nakamura@triam.kyushu-u.ac.jp [RIAM, Kyushu University, Kasuga 816-8580 (Japan); Alam, M.M. [IGSES, Kyushu University, Kasuga 816-8580 (Japan); Jiang, Y.Z. [Tsinghua University, Beijing 100084 (China); Mitarai, O. [Tokai University, Kumamoto 862-8652 (Japan); Kurihara, K.; Kawamata, Y.; Sueoka, M.; Takechi, M. [Japan Atomic Energy Agency, Naka 311-0193 (Japan); Hasegawa, M.; Tokunaga, K.; Araki, K.; Zushi, H.; Hanada, K.; Fujisawa, A.; Idei, H.; Nagashima, Y.; Kawasaki, S.; Nakashima, H.; Higashijima, A.; Nagata, T. [RIAM, Kyushu University, Kasuga 816-8580 (Japan); and others

    2016-11-01

    Highlights: • High energy particle guiding center orbit is calculated as a contour plot of conserved variable. • Current density profile is analyzed based on the orbit-driven current. • Plasma equilibrium is reconstructed by considering the hollow current profile. - Abstract: In the present RF-driven (ECCD) steady-state plasma on QUEST (B{sub t} = 0.25 T, R = 0.68 m, a = 0.40 m), plasma current seems to flow in the open magnetic surface outside of the closed magnetic surface in the low-field region according to plasma current fitting (PCF) method. We consider that the current in the open magnetic surface is due to orbit-driven current by high-energy particles in RF-driven plasma. So based on the analysis of current density profile based on the orbit-driven current, plasma equilibrium is to be calculated. We calculated high energy particles guiding center orbits as a contour plot of conserved variable in Hamiltonian formulation and considered particles initial position with different levels of energy and pitch angles that satisfy resonance condition. Then the profile of orbit-driven current is estimated by multiplying the particle density on the resonance surface and the velocity on the orbits. This analysis shows negative current near the magnetic axis and hollow current profile is expected even if pressure driven current is considered. Considering the hollow current profile shifted toward the low-field region, the equilibrium is fitted by J-EFIT coded by MATLAB.

  6. Numerical calculations of non-inductive current driven by microwaves in JET

    Science.gov (United States)

    Kirov, K. K.; Baranov, Yu; Mailloux, J.; Nave, M. F. F.; Contributors, JET

    2016-12-01

    Recent studies at JET focus on analysis of the lower hybrid (LH) wave power absorption and current drive (CD) calculations by means of a new ray tracing (RT)/Fokker-Planck (FP) package. The RT code works in real 2D geometry accounting for the plasma boundary and the launcher shape. LH waves with different parallel refractive index, {{N}\\parallel} , spectra in poloidal direction can be launched thus simulating authentic antenna spectrum with rows fed by different combinations of klystrons. Various FP solvers were tested most advanced of which is a relativistic bounce averaged FP code. LH wave power deposition profiles from the new RT/FP code were compared to the experimental results from electron cyclotron emission (ECE) analysis of pulses at 3.4 T low and high density. This kind of direct comparison between power deposition profiles from experimental ECE data and numerical model were carried out for the first time for waves in the LH range of frequencies. The results were in a reasonable agreement with experimental data at lower density, line averaged values of {{n}\\text{e}}≈ 2.4× {{10}19} {{\\text{m}}-3} . At higher density, {{n}\\text{e}}≈ 3× {{10}19} {{\\text{m}}-3} , the code predicted larger on-axis LH power deposition, which is inconsistent with the experimental observations. Both calculations were unable to produce LH wave absorption at the plasma periphery, which contradicts to the analysis of the ECE data and possible sources of these discrepancies have been briefly discussed in the paper. The code was also used to calculate the LH power deposition and CD profiles for the low-density preheat phase of JET’s advanced tokamak (AT) scenario. It was found that as the density evolves from hollow to flat and then to a more peaked profile the LH power and driven current move inward i.e. towards the plasma axis. A total driven current of about 70 kA for 1 MW of launched LH power was predicted in these conditions.

  7. Identifying Distinguishing Characteristics of Secondary Pyroclastic Density Currents

    Science.gov (United States)

    Isom, S. L.; Brand, B. D.

    2014-12-01

    Pyroclastic density currents (PDCs) are ground-hugging mixtures of volcanic particles and gas that travel down the slopes of erupting volcanoes. The combination of high velocities, high bulk densities (due to particles in the current) and high temperatures make PDCs the most dangerous and deadly hazard associated with explosive volcanism. Secondary explosive phenomenon associated with PDCs, such as inland-directed surges (e.g., Montserrat, 2003) and phreatic explosions (e.g., Mt St Helens 1980) can increase the area affected and duration of the hazard. However, little work has been done on distinguishing the deposits of secondary explosive phenomenon from primary phenomenon. Samples have been acquired from the 1980 Mt St Helens phreatic explosion crater deposits and the 2003 eruptive event at Montserrat where a PDC flowed into the ocean, causing an inland-directed surge (Edmonds and Herd, 2005. Geology 33.4:245-248). The samples will be analyzed via depositional characteristics, granulometry, componentry, microscopic analysis and scanning electron microscope imaging. We hypothesize that thermal cracking or vesicle distortion (e.g., compression or hindered expansion) may occur in hot pyroclasts that enter a body of water, leading to a difference between the ash textures of primary PDCs, phreatic surges and inland-directed surge deposits. Analyzing granulometry and componentry from parent flows and secondary flows may also reveal distinguishing characteristics that will allow us to constrain differences in segregation mechanisms of particles for each phenomenon. Determining distinguishing depositional characteristics of these secondary phenomena is important for assessing their occurrence during past eruptions and identifying conditions conducive to the formation of secondary explosions. This will result in the ability to make more accurate hazard maps for volcanoes prone to explosive activity.

  8. Sensitivity analysis of crustal correction for calculation of lithospheric mantle density from gravity data

    DEFF Research Database (Denmark)

    Herceg, Matija; Artemieva, Irina; Thybo, Hans

    2016-01-01

    We investigate how uncertainties in seismic and density structure of the crust propagate to uncertainties in mantle density structure. The analysis is based on interpretation of residual upper-mantle gravity anomalies which are calculated by subtracting (stripping) the gravitational effect of the...

  9. A comparative study of density functional and density functional tight binding calculations of defects in graphene

    Energy Technology Data Exchange (ETDEWEB)

    Zobelli, Alberto [Laboratoire de Physique des Solides, Univ. Paris Sud, CNRS UMR, Orsay (France); Ivanovskaya, Viktoria; Wagner, Philipp; Yaya, Abu; Ewels, Chris P. [Institut des Materiaux Jean Rouxel (IMN), CNRS UMR, University of Nantes (France); Suarez-Martinez, Irene [Nanochemistry Research Institute, Curtin University of Technology, Perth, Western Australia (Australia)

    2012-02-15

    The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in this area, we present a comparative study of defect structures, energies, and dynamics between DFTB results obtained using the dftb+ code, and density functional results using the localized Gaussian orbital code, AIMPRO. DFTB accurately reproduces structures and energies for a range of point defect structures such as vacancies and Stone-Wales defects in graphene, as well as various unfunctionalized and hydroxylated graphene sheet edges. Migration barriers for the vacancy and Stone-Wales defect formation barriers are accurately reproduced using a nudged elastic band approach. Finally we explore the potential for dynamic defect simulations using DFTB, taking as an example electron irradiation damage in graphene. DFTB-MD derived sputtering energy threshold map for a carbon atom in a graphene plane. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  10. Micromagnetic model for studies on Magnetic Tunnel Junction switching dynamics, including local current density

    Energy Technology Data Exchange (ETDEWEB)

    Frankowski, Marek, E-mail: mfrankow@agh.edu.pl; Czapkiewicz, Maciej; Skowronski, Witold; Stobiecki, Tomasz

    2014-02-15

    We present a model introducing the Landau–Lifshitz–Gilbert equation with a Slonczewski's Spin-Transfer-Torque (STT) component in order to take into account spin polarized current influence on the magnetization dynamics, which was developed as an Object Oriented MicroMagnetic Framework extension. We implement the following computations: magnetoresistance of vertical channels is calculated from the local spin arrangement, local current density is used to calculate the in-plane and perpendicular STT components as well as the Oersted field, which is caused by the vertical current flow. The model allows for an analysis of all listed components separately, therefore, the contribution of each physical phenomenon in dynamic behavior of Magnetic Tunnel Junction (MTJ) magnetization is discussed. The simulated switching voltage is compared with the experimental data measured in MTJ nanopillars.

  11. Introduction to Density Functional Theory: Calculations by Hand on the Helium Atom

    Science.gov (United States)

    Baseden, Kyle A.; Tye, Jesse W.

    2014-01-01

    Density functional theory (DFT) is a type of electronic structure calculation that has rapidly gained popularity. In this article, we provide a step-by-step demonstration of a DFT calculation by hand on the helium atom using Slater's X-Alpha exchange functional on a single Gaussian-type orbital to represent the atomic wave function. This DFT…

  12. Full charge-density calculation of the surface energy of metals

    DEFF Research Database (Denmark)

    Vitos, Levente; Kollár, J..; Skriver, Hans Lomholt

    1994-01-01

    of the linear-muffin-tin-orbitals (LMTO) method and the ASA in surface calculations. We find that the full charge-density functional improves the agreement with recent full-potential LMTO calculations to a level where the average deviation in surface energy over the 4d series is down to 10%....

  13. Strain induced changes in phonon band structure of antimony monolayer using density functional theory calculations

    Science.gov (United States)

    Pillai, Sharad Babu; Narayan, Som; Jha, Prafulla K.

    2017-05-01

    The present paper reports the study of phonon properties of a two dimensional antimony nanosheet under the biaxial strain using first principles calculation based on density functional theory. Our calculations shows that the strain turns the quadratic dependence of wave vector on frequency to the linear dependency which can be linked with the removal of rippling in nanosheets.

  14. Introduction to Density Functional Theory: Calculations by Hand on the Helium Atom

    Science.gov (United States)

    Baseden, Kyle A.; Tye, Jesse W.

    2014-01-01

    Density functional theory (DFT) is a type of electronic structure calculation that has rapidly gained popularity. In this article, we provide a step-by-step demonstration of a DFT calculation by hand on the helium atom using Slater's X-Alpha exchange functional on a single Gaussian-type orbital to represent the atomic wave function. This DFT…

  15. High current density sheet-like electron beam generator

    Science.gov (United States)

    Chow-Miller, Cora; Korevaar, Eric; Schuster, John

    Sheet electron beams are very desirable for coupling to the evanescent waves in small millimeter wave slow-wave circuits to achieve higher powers. In particular, they are critical for operation of the free-electron-laser-like Orotron. The program was a systematic effort to establish a solid technology base for such a sheet-like electron emitter system that will facilitate the detailed studies of beam propagation stability. Specifically, the effort involved the design and test of a novel electron gun using Lanthanum hexaboride (LaB6) as the thermionic cathode material. Three sets of experiments were performed to measure beam propagation as a function of collector current, beam voltage, and heating power. The design demonstrated its reliability by delivering 386.5 hours of operation throughout the weeks of experimentation. In addition, the cathode survived two venting and pump down cycles without being poisoned or losing its emission characteristics. A current density of 10.7 A/sq cm. was measured while operating at 50 W of ohmic heating power. Preliminary results indicate that the nearby presence of a metal plate can stabilize the beam.

  16. High current density contacts for photoconductive semiconductor switches

    Energy Technology Data Exchange (ETDEWEB)

    Baca, A.G.; Hjalmarson, H.P.; Loubriel, G.M.; McLaughlin, D.L.; Zutavern, F.J.

    1993-08-01

    The current densities implied by current filaments in GaAs photoconductive semiconductor switches (PCSS) are in excess of 1 MA/cm{sup 2}. As the lateral switches are tested repeatedly, damage accumulates at the contacts until electrical breakdown occurs across the surface of the insulating region. In order to improve the switch lifetime, the incorporation of n- and p-type ohmic contacts in lateral switches as well as surface geometry modifications have been investigated. By using p-type AuBe ohmic contacts at the anode and n-type AuGe ohmic contacts at the cathode, contact lifetime improvements of 5--10x were observed compared to switches with n-type contacts at both anode and cathode. Failure analysis on samples operated for 1--1,000 shots show that extensive damage still exists for at least one contact on all switches observed and that temperatures approaching 500{degrees}C are can be reached. However, the n-type AuGe cathode is often found to have no damage observable by scanning electron microscopy (SEM). The observed patterns of contact degradation indicate directions for future contact improvements in lateral switches.

  17. First-principle Calculations of Equation of State for Metals at High Energy Density

    Science.gov (United States)

    Minakov, Dmitry; Levashov, Pavel; Khishchenko, Konstantin

    2012-02-01

    In this work, we present quantum molecular dynamics calculations of the shock Hugoniots of solid and porous samples as well as release isentropes and isentropic sound velocity behind the shock front for aluminum. Also we perform similar calculations for nickel and iron. We use the VASP code with ultrasoft and PAW pseudopotentials and GGA exchange-correlation functional. Up to 512 particles have been used in calculations. To calculate Hugoniots we solve the Hugoniot equation numerically. To obtain release isentropes, we use Zel'dovich's approach and integrate an ordinary differential equation for the temperature thus restoring all thermodynamic parameters. Isentropic sound velocity is calculated by differentiation of pressure along isentropes. The results of our calculations are in good agreement with experimental data at densities both higher and lower than the normal one. Thus, quantum molecular dynamics results can be effectively used for verification or calibration of semiempirical equations of state under conditions of lack of experimental information at high energy densities.

  18. Interplay of gaugino (co)annihilation processes in the context of a precise relic density calculation

    CERN Document Server

    Harz, Julia; Klasen, Michael; Kovařík, Karol; Steppeler, Patrick

    2015-01-01

    The latest Planck data allow one to determine the dark matter relic density with previously unparalleled precision. In order to achieve a comparable precision on the theory side, we have calculated the full $\\mathcal{O}(\\alpha_s)$ corrections to the most relevant annihilation and coannihilation processes for relic density calculations within the Minimal Supersymmetric Standard Model (MSSM). The interplay of these processes is discussed. The impact of the radiative corrections on the resulting relic density is found to be larger than the experimental uncertainty of the Planck data.

  19. Density-functional calculations for rare-earth atoms and ions

    Science.gov (United States)

    Forstreuter, J.; Steinbeck, L.; Richter, M.; Eschrig, H.

    1997-04-01

    Relativistic local-spin-density (RLSD) and self-interaction-corrected (SIC) RLSD calculations were performed for the whole series of the rare-earth elements. Ionization potentials and radial expectation values with 4f wave functions were calculated. Improvement on nearly all quantities is found for SIC calculations. Comparison with other calculational methods shows that for a description of rare-earth elements SIC-RLSD competes well in accuracy with all of them, including the most accurate quantum-chemical approach. This is important since the SIC calculation has the advantage of being suited for a description of localized f states in solids with a comparatively moderate effort.

  20. Density functional theory calculations of defect and fission gas properties in U-Si fuels

    Energy Technology Data Exchange (ETDEWEB)

    Andersson, Anders David [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-02-03

    Accident tolerant fuels (ATF) are being developed in response to the Fukushima Daiichi accident in Japan. One of the options being pursued is U-Si fuels, such as the U3Si2 and U3Si5 compounds, which benefit from high thermal conductivity (metallic) compared to the UO2 fuel (insulator or semi-conductor) used in current Light Water Reactors (LWRs). The U-Si fuels also have higher fissile density. In order to perform meaningful engineering scale nuclear fuel performance simulations, the material properties of the fuel, including the response to irradiation environments, must be known. Unfortunately, the data available for U-Si fuels are rather limited, in particular for the temperature range where LWRs would operate. The ATF HIP is using multi-scale modeling and simulations to address this knowledge gap. The present study investigates point defect and fission gas properties in U3Si2, which is one of the main fuel candidates, using density functional theory (DFT) calculations. Based on a few assumption regarding entropy contributions, defect and fission diffusivities are predicted. Even though uranium silicides have been shown to amorphize easily at low temperature, we assume that U3Si2 remains crystalline under the conditions expected in Light Water Reactors (LWRs). The temperature and dose where amorphization occurs has not yet been well established.

  1. Ab initio density-functional calculations in materials science: from quasicrystals over microporous catalysts to spintronics.

    Science.gov (United States)

    Hafner, Jürgen

    2010-09-29

    During the last 20 years computer simulations based on a quantum-mechanical description of the interactions between electrons and atomic nuclei have developed an increasingly important impact on materials science, not only in promoting a deeper understanding of the fundamental physical phenomena, but also enabling the computer-assisted design of materials for future technologies. The backbone of atomic-scale computational materials science is density-functional theory (DFT) which allows us to cast the intractable complexity of electron-electron interactions into the form of an effective single-particle equation determined by the exchange-correlation functional. Progress in DFT-based calculations of the properties of materials and of simulations of processes in materials depends on: (1) the development of improved exchange-correlation functionals and advanced post-DFT methods and their implementation in highly efficient computer codes, (2) the development of methods allowing us to bridge the gaps in the temperature, pressure, time and length scales between the ab initio calculations and real-world experiments and (3) the extension of the functionality of these codes, permitting us to treat additional properties and new processes. In this paper we discuss the current status of techniques for performing quantum-based simulations on materials and present some illustrative examples of applications to complex quasiperiodic alloys, cluster-support interactions in microporous acid catalysts and magnetic nanostructures.

  2. Fast electron current density profile and diffusion studies during LHCD in PBX-M

    Energy Technology Data Exchange (ETDEWEB)

    Jones, S.E.; Kesner, J.; Luckhardt, S.; Paoletti, F. [Massachusetts Inst. of Tech., Cambridge, MA (United States). Plasma Fusion Center; von Goeler, S.; Bernabei, S.; Kaita, R. [Princeton Univ., NJ (United States). Plasma Physics Lab.; Rimini, F. [JET Joint Undertaking, Abingdon (United Kingdom)

    1993-08-01

    Successful current profile control experiments using lower hybrid current drive (LCHD) clearly require knowledge of (1) the location of the driven fast electrons and (2) the ability to maintain that location from spreading due to radial diffusion. These issues can be addressed by examining the data from the hard x-ray camera on PBX-M, a unique diagnostic producing two-dimensional, time resolved tangential images of fast electron bremsstrahlung. Using modeling, these line-of-sight images are inverted to extract a radial fast electron current density profile. We note that ``hollow`` profiles have been observed, indicative of off-axis current drive. These profiles can then be used to calculate an upper bound for an effective fast electron diffusion constant: assuming an extremely radially narrow lower hybrid absorption profile and a transport model based on Rax and Moreau, a model fast electron current density profile is calculated and compared to the experimentally derived profile. The model diffusion constant is adjusted until a good match is found. Applied to steady-state quiescent modes on PBX-M, we obtain an upper limit for an effective diffusion constant of about D*=1.1 m{sup 2}/sec.

  3. High current density stability of ohmic contacts to silicon carbide

    Science.gov (United States)

    Downey, Brian P.

    The materials properties of SiC, such as wide bandgap, high breakdown electric field, and good thermal conductivity, make it an appealing option for high temperature and high power applications. The replacement of Si devices with SiC components could lead to a reduction in device size, weight, complexity, and cooling requirements along with an increase in device efficiency. One area of concern under high temperature or high current operation is the stability of the ohmic contacts. Ohmic contact degradation can cause an increase in parasitic resistance, which can diminish device performance. While contact studies have primarily focused on the high temperature stability of ohmic contacts to SiC, different failure mechanisms may arise under high current density stressing due to the influence of electromigration. In addition, preferential degradation may occur at the anode or cathode due to the directionality of current flow, known as a polarity effect. The failure mechanisms of ohmic contacts to p-type SiC under high current density stressing are explored. Complementary materials characterization techniques were used to analyze contact degradation, particularly the use of cross-sections prepared by focused ion beam for imaging using field emission scanning electron microscopy and elemental analysis using Auger electron spectroscopy. Initially the degradation of commonly studied Ni and Al-based contacts was investigated under continuous DC current. The contact metallization included a bond pad consisting of a TiW diffusion barrier and thick Au overlayer. The Ni contacts were found to degrade due to the growth of voids within the ohmic contact layer, which were initially produced during the high temperature Ni/SiC ohmic contact anneal. The Al-based contacts degraded due to the movement of Al from the ohmic contact layer to the surface of the Au bond pad, and the movement of Au into the ohmic contact layer from the bond pad. The inequality of Al and Au fluxes generated

  4. Density functional calculation of equilibrium geometry and electronic structure of pyrite

    Institute of Scientific and Technical Information of China (English)

    邱冠周; 肖奇; 胡岳华; 徐竞

    2001-01-01

    The equilibrium geometry and electronic structure of pyrite has been studied using self-consistent density-functional theory within the local density approximation (LDA). The optimum bulk geometry is in good agreement with crystallographic data. The calculated band structure and density of states in the region around the Fermi energy show that valence-band maximum (VBM) is at X (100), and the conduction-band minimum (CBM) is at G (000). The indirect and direct band gaps are 0.6eV and 0.74eV, respectively. The calculated contour map of difference of charge density shows excess charge in nonbonding d electron states on the Fe sites. The density increases between sulfur nuclei and between iron and sulfur nuclei qualitatively reveal that S-S bond and Fe-S bond are covalent binding.

  5. New parameterization of Skyrme's interaction for regularized multi-reference energy density functional calculations

    CERN Document Server

    Washiyama, K; Avez, B; Bender, M; Heenen, P -H; Hellemans, V

    2012-01-01

    [Background] Symmetry restoration and configuration mixing in the spirit of the generator coordinate method based on energy density functionals have become widely used techniques in low-energy nuclear structure physics. Recently, it has been pointed out that these techniques are ill-defined for standard Skyrme functionals, and a regularization procedure has been proposed to remove the resulting spuriosities from such calculations. This procedure imposes an integer power of the density for the density dependent terms of the functional. At present, only dated parameterizations of the Skyrme interaction fulfill this condition. [Purpose] To construct a set of parameterizations of the Skyrme energy density functional for multi-reference energy density functional calculations with regularization using the state-of-the-art fitting protocols. [Method] The parameterizations were adjusted to reproduce ground state properties of a selected set of doubly magic nuclei and properties of nuclear matter. Subsequently, these ...

  6. Effect size estimates: current use, calculations, and interpretation.

    Science.gov (United States)

    Fritz, Catherine O; Morris, Peter E; Richler, Jennifer J

    2012-02-01

    The Publication Manual of the American Psychological Association (American Psychological Association, 2001, American Psychological Association, 2010) calls for the reporting of effect sizes and their confidence intervals. Estimates of effect size are useful for determining the practical or theoretical importance of an effect, the relative contributions of factors, and the power of an analysis. We surveyed articles published in 2009 and 2010 in the Journal of Experimental Psychology: General, noting the statistical analyses reported and the associated reporting of effect size estimates. Effect sizes were reported for fewer than half of the analyses; no article reported a confidence interval for an effect size. The most often reported analysis was analysis of variance, and almost half of these reports were not accompanied by effect sizes. Partial η2 was the most commonly reported effect size estimate for analysis of variance. For t tests, 2/3 of the articles did not report an associated effect size estimate; Cohen's d was the most often reported. We provide a straightforward guide to understanding, selecting, calculating, and interpreting effect sizes for many types of data and to methods for calculating effect size confidence intervals and power analysis.

  7. Differential modulation of corticospinal excitability by different current densities of anodal transcranial direct current stimulation.

    Directory of Open Access Journals (Sweden)

    Andisheh Bastani

    Full Text Available BACKGROUND: Novel non-invasive brain stimulation techniques such as transcranial direct current stimulation (tDCS have been developed in recent years. TDCS-induced corticospinal excitability changes depend on two important factors current intensity and stimulation duration. Despite clinical success with existing tDCS parameters, optimal protocols are still not entirely set. OBJECTIVE/HYPOTHESIS: The current study aimed to investigate the effects of four different anodal tDCS (a-tDCS current densities on corticospinal excitability. METHODS: Four current intensities of 0.3, 0.7, 1.4 and 2 mA resulting in current densities (CDs of 0.013, 0.029, 0.058 and 0.083 mA/cm(2 were applied on twelve right-handed (mean age 34.5±10.32 yrs healthy individuals in different sessions at least 48 hours apart. a-tDCS was applied continuously for 10 minute, with constant active and reference electrode sizes of 24 and 35 cm(2 respectively. The corticospinal excitability of the extensor carpi radialis muscle (ECR was measured before and immediately after the intervention and at 10, 20 and 30 minutes thereafter. RESULTS: Post hoc comparisons showed significant differences in corticospinal excitability changes for CDs of 0.013 mA/cm(2 and 0.029 mA/cm(2 (P = 0.003. There were no significant differences between excitability changes for the 0.013 mA/cm(2 and 0.058 mA/cm(2 (P = 0.080 or 0.013 mA/cm(2 and 0.083 mA/cm(2 (P = 0.484 conditions. CONCLUSION: This study found that a-tDCS with a current density of 0.013 mA/cm(2 induces significantly larger corticospinal excitability changes than CDs of 0.029 mA/cm(2. The implication is that might help to avoid applying unwanted amount of current to the cortical areas.

  8. Analytical Calculation of Current Distribution in Multistrand Superconducting Cables

    CERN Document Server

    Bottura, L; Fabbri, M G

    2003-01-01

    In recent years the problem of current distribution in multistrand superconducting cables has received increasing attention for large scale superconductivity applications due to its effect on the stability of fusion magnets and the field quality of accelerator magnets. A modelling approach based on distributed parameters has revealed to be very effective in dealing with long cables made of some tens or hundreds of strands. In this paper we present a fully analytical solution equation for a distributed parameters model in cables made of an arbitrary number of strands, whose validity is subjected to symmetry conditions generally satisfied in practical cables. We give in particular analytical formulae of practical use for the estimation of the maximum strand currents, time constants and redistribution lengths as a function of the cable properties and the external voltage source.

  9. Rail Inductance Calculations for Some Simple Current Distributions,

    Science.gov (United States)

    1986-02-01

    Kowalenko ABSTRACT In this study, an expression for the inductance per unit length of the rails for a railgun -type electromagnetic launcher (EML) is...this report is unlimited. ,EYWORDS Electric guns, Electromagnetic launchers Railgun accelerators Current distribution Equations of motion ’ :.A1M... capacitor bank of an electromagnetic launcher, F d separation of the rails, m dt differential vector length element E(O) total initial energy stored by

  10. Correlation of Critical Current Density with Cu3+ Concentration and Density in YBa2Cu3O7-x

    Science.gov (United States)

    Dou, S. X.; Liu, H. K.; Zhou, J. P.; Bourdillon, A. J.; Savvides, N.; Apperley, M.; Gouch, A.; Sorrell, C. C.

    Superconducting YBa2Cu3O7 wires and tapes were fabricated by cold drawing, rolling and extrusion processes. It was found that the critical current density, after O2 equilibration, correlates both with density and Cu3+ concentration. Full density was achieved by using a special heat treatment, but the critical current density was low owing to the low Cu3+ concentration present in this heavily twinned material. The best critical current density results were obtained for material with density of 92-95% of the theoretical value. The low critical current density of the porous specimens is attributed not only to a poor connectivity between grains but also to a low Cu3+ concentration due to the instability of Cu3+ at crystallite surfaces which increase in area with specimen porosity.

  11. Remarks on time-dependent [current]-density functional theory for open quantum systems.

    Science.gov (United States)

    Yuen-Zhou, Joel; Aspuru-Guzik, Alán

    2013-08-14

    Time-dependent [current]-density functional theory for open quantum systems (OQS) has emerged as a formalism that can incorporate dissipative effects in the dynamics of many-body quantum systems. Here, we review and clarify some formal aspects of these theories that have been recently questioned in the literature. In particular, we provide theoretical support for the following conclusions: (1) contrary to what we and others had stated before, within the master equation framework, there is in fact a one-to-one mapping between vector potentials and current densities for fixed initial state, particle-particle interaction, and memory kernel; (2) regardless of the first conclusion, all of our recently suggested Kohn-Sham (KS) schemes to reproduce the current and particle densities of the original OQS, and in particular, the use of a KS closed driven system, remains formally valid; (3) the Lindblad master equation maintains the positivity of the density matrix regardless of the time-dependence of the Hamiltonian or the dissipation operators; (4) within the stochastic Schrödinger equation picture, a one-to-one mapping from stochastic vector potential to stochastic current density for individual trajectories has not been proven so far, except in the case where the vector potential is the same for every member of the ensemble, in which case, it reduces to the Lindblad master equation picture; (5) master equations may violate certain desired properties of the density matrix, such as positivity, but they remain as one of the most useful constructs to study OQS when the environment is not easily incorporated explicitly in the calculation. The conclusions support our previous work as formally rigorous, offer new insights into it, and provide a common ground to discuss related theories.

  12. Semilocal and Hybrid Density Embedding Calculations of Ground-State Charge-Transfer Complexes

    CERN Document Server

    Laricchia, S; Della Sala, F; 10.1063/1.4795825

    2013-01-01

    We apply the frozen density embedding method, using a full relaxation of embedded densities through a freeze-and-thaw procedure, to study the electronic structure of several benchmark ground-state charge-transfer complexes, in order to assess the merits and limitations of the approach for this class of systems. The calculations are performed using both semilocal and hybrid exchange-correlation (XC) functionals. The results show that embedding calculations using semilocal XC functionals yield rather large deviations with respect to the corresponding supermolecular calculations. Due to a large error cancellation effect, however, they can often provide a relatively good description of the electronic structure of charge-transfer complexes, in contrast to supermolecular calculations performed at the same level of theory. On the contrary, when hybrid XC functionals are employed, both embedding and supermolecular calculations agree very well with each other and with the reference benchmark results. In conclusion, fo...

  13. Towards time-dependent current-density-functional theory in the non-linear regime.

    Science.gov (United States)

    Escartín, J M; Vincendon, M; Romaniello, P; Dinh, P M; Reinhard, P-G; Suraud, E

    2015-02-28

    Time-Dependent Density-Functional Theory (TDDFT) is a well-established theoretical approach to describe and understand irradiation processes in clusters and molecules. However, within the so-called adiabatic local density approximation (ALDA) to the exchange-correlation (xc) potential, TDDFT can show insufficiencies, particularly in violently dynamical processes. This is because within ALDA the xc potential is instantaneous and is a local functional of the density, which means that this approximation neglects memory effects and long-range effects. A way to go beyond ALDA is to use Time-Dependent Current-Density-Functional Theory (TDCDFT), in which the basic quantity is the current density rather than the density as in TDDFT. This has been shown to offer an adequate account of dissipation in the linear domain when the Vignale-Kohn (VK) functional is used. Here, we go beyond the linear regime and we explore this formulation in the time domain. In this case, the equations become very involved making the computation out of reach; we hence propose an approximation to the VK functional which allows us to calculate the dynamics in real time and at the same time to keep most of the physics described by the VK functional. We apply this formulation to the calculation of the time-dependent dipole moment of Ca, Mg and Na2. Our results show trends similar to what was previously observed in model systems or within linear response. In the non-linear domain, our results show that relaxation times do not decrease with increasing deposited excitation energy, which sets some limitations to the practical use of TDCDFT in such a domain of excitations.

  14. Two-dimensional simulations of temperature and current-density distribution in electromigrated structures

    Science.gov (United States)

    Kießig, Birgit; Schäfer, Roland; von Löhneysen, Hilbert

    2014-01-01

    We report on the application of a feedback-controlled electromigration technique for the formation of nanometre-sized gaps in mesoscopic gold wires and rings. The effect of current density and temperature, linked via Joule heating, on the resulting gap size is investigated. Our experiments include in situ measurements of the evolution of the electrical resistance and of the structure of the device during electromigration. Experimentally, a good thermal coupling to the substrate turned out to be crucial to reach electrode spacings below 10 nm and to avoid overall melting of the nanostructures. This finding is supported by numerical calculations of the current-density and temperature profiles for structure layouts subjected to electromigration. The numerical method can be used for optimizing the layout so as to predetermine the location where electromigration leads to the formation of a gap.

  15. High-density matter: current status and future challenges

    Science.gov (United States)

    Stone, J. R.

    2015-05-01

    There are many fascinating processes in the Universe which we observe in more and more in detail thanks to increasingly sophisticated technology. One of the most interesting phenomena is the life cycle of stars, their birth, evolution and death. If the stars are massive enough, they end their lives in the core-collapse supernova explosion, the one of the most violent events in the Universe. As the result, the densest objects in the Universe, neutron stars and/or black holes are created. Naturally, the physical basis of these events should be understood in line with observation. The current status of our knowledge of processes in the life of stars is far from adequate for their true understanding. We show that although many models have been constructed their detailed ability to describe observations is limited or non-existent. Furthermore the general failure of all models means that we cannot tell which are heading in the right direction. A possible way forward in modeling of high-density matter is outlined, exemplified by the quark-meson-coupling model (QMC). This model has a natural explanation for the saturation of nuclear forces and depends on very few adjustable parameters, strongly constrained by the underlying physics. Latest QMC results for compact objects and finite nuclei are presented.

  16. High-density matter: current status and future challenges

    Directory of Open Access Journals (Sweden)

    Stone J. R.

    2015-01-01

    Full Text Available There are many fascinating processes in the Universe which we observe in more and more in detail thanks to increasingly sophisticated technology. One of the most interesting phenomena is the life cycle of stars, their birth, evolution and death. If the stars are massive enough, they end their lives in the core-collapse supernova explosion, the one of the most violent events in the Universe. As the result, the densest objects in the Universe, neutron stars and/or black holes are created. Naturally, the physical basis of these events should be understood in line with observation. The current status of our knowledge of processes in the life of stars is far from adequate for their true understanding. We show that although many models have been constructed their detailed ability to describe observations is limited or non-existent. Furthermore the general failure of all models means that we cannot tell which are heading in the right direction. A possible way forward in modeling of high-density matter is outlined, exemplified by the quark-meson-coupling model (QMC. This model has a natural explanation for the saturation of nuclear forces and depends on very few adjustable parameters, strongly constrained by the underlying physics. Latest QMC results for compact objects and finite nuclei are presented.

  17. Vibration effect on magnetization and critical current density of superconductors

    Science.gov (United States)

    Golovchanskiy, Igor A.; Pan, Alexey V.; George, Jonathan; Wells, Frederick S.; Fedoseev, Sergey A.; Rozenfeld, Anatoly

    2016-07-01

    In this work the effect of vibrations on critical current density (J c ) of superconductors has been studied. The vibrations are shown to affect J c of all types of superconductors during their measurements, employing a vibrating sample magnetometer (VSM). Increasing vibration frequency (f) and/or amplitude (A) leads to progressive reduction of J c as a function of magnetic field (B a ). The effect of vibrations is substantially stronger in thin films. It leads to development of unexpected kinks on {J}c({B}a) curves. Analysis of magnetization loops and relaxation of magnetization in YBCO films revealed that the vibration effect can be treated as the effective reduction of pinning potential. The asymmetry of the vibration effect in ascending and descending B a is observed, indicating differences in free energy of the corresponding vortex structures. Thermal effects induced by vibrations with large f and A are shown to have rather insignificant influence, while the vibrational vortex dynamics exhibit a strong impact. The irreversibility field ({B}{{irr}}) is shown to be instrumentally defined, and its value depends on VSM settings. In addition, the practical importance of {B}{{irr}} for J c modeling is demonstrated.

  18. Investigation of heavy current discharges with high initial gas density

    Energy Technology Data Exchange (ETDEWEB)

    Budin, A.; Bogomaz, A.; Kolikov, V.; Kuprin, A.; Leontiev, V.; Rutberg, P.; Shirokov, N. [Institute of Problems of Electrophysics of Russian Academy of Sciences, Dvortsovayanab., 18, St. Petersburg, 191065 (Russia)

    1996-05-01

    Piezoelectric pressure transducers, with noise immunity and time resolution of 0,5 {mu}s were used to measure pulse pressures of 430 MPa along the axis of an electrical discharge channel. Initial concentration of He was 2,7{center_dot}10{sup 21}cm{sup {minus}3}, dI/dt=6{center_dot}10{sup 11}A/s, and I{sub max}=560kA. Shock waves with amplitudes exceeding the pressure along the axis, were detected by a pressure transducer on the wall of the discharge chamber. Typical shock velocities were 2{center_dot}4km/s. Average pressure measurements along the discharge axis at different radii were used to estimate the current density distribution along the canal radius. The presence of the shock waves, promoting the additional hydrogen heating in the discharge chamber, has been registered during the discharge in hydrogen for I{sub max}{approximately}1MA and an initial concentration of 10{sup 21}cm{sup {minus}3}. {copyright} {ital 1996 American Institute of Physics.}

  19. Calculation of the non-inductive current profile in high-performance NSTX plasmas

    Science.gov (United States)

    Gerhardt, S. P.; Fredrickson, E.; Gates, D.; Kaye, S.; Menard, J.; Bell, M. G.; Bell, R. E.; Le Blanc, B. P.; Kugel, H.; Sabbagh, S. A.; Yuh, H.

    2011-03-01

    The constituents of the current profile have been computed for a wide range of high-performance plasmas in NSTX (Ono et al 2000 Nucl. Fusion 40 557); these include cases designed to maximize the non-inductive fraction, pulse length, toroidal-β or stored energy. In the absence of low-frequency MHD activity, good agreement is found between the reconstructed current profile and that predicted by summing the independently calculated inductive, pressure-driven and neutral beam currents, without the need to invoke any anomalous beam ion diffusion. Exceptions occur, for instance, when there are toroidal Alfvén eigenmode avalanches or coupled m/n = 1/1 + 2/1 kink-tearing modes. In these cases, the addition of a spatially and temporally dependent fast-ion diffusivity can reduce the core beam current drive, restoring agreement between the reconstructed profile and the summed constituents, as well as bringing better agreement between the simulated and measured neutron emission rate. An upper bound on the fast-ion diffusivity of ~0.5-1 m2 s-1 is found in 'MHD-free' discharges, based on the neutron emission, the time rate of change in the neutron signal when a neutral beam is stepped and reconstructed on-axis current density.

  20. Improving the accuracy of density-functional theory calculation: the genetic algorithm and neural network approach.

    Science.gov (United States)

    Li, Hui; Shi, LiLi; Zhang, Min; Su, Zhongmin; Wang, XiuJun; Hu, LiHong; Chen, GuanHua

    2007-04-14

    The combination of genetic algorithm and neural network approach (GANN) has been developed to improve the calculation accuracy of density functional theory. As a demonstration, this combined quantum mechanical calculation and GANN correction approach has been applied to evaluate the optical absorption energies of 150 organic molecules. The neural network approach reduces the root-mean-square (rms) deviation of the calculated absorption energies of 150 organic molecules from 0.47 to 0.22 eV for the TDDFTB3LYP6-31G(d) calculation, and the newly developed GANN correction approach reduces the rms deviation to 0.16 eV.

  1. Calculating electron momentum densities and Compton profiles using the linear tetrahedron method.

    Science.gov (United States)

    Ernsting, D; Billington, D; Haynes, T D; Millichamp, T E; Taylor, J W; Duffy, J A; Giblin, S R; Dewhurst, J K; Dugdale, S B

    2014-12-10

    A method for computing electron momentum densities and Compton profiles from ab initio calculations is presented. Reciprocal space is divided into optimally-shaped tetrahedra for interpolation, and the linear tetrahedron method is used to obtain the momentum density and its projections such as Compton profiles. Results are presented and evaluated against experimental data for Be, Cu, Ni, Fe3Pt, and YBa2Cu4O8, demonstrating the accuracy of our method in a wide variety of crystal structures.

  2. Realizing life-scalable experimental pyroclastic density currents

    Science.gov (United States)

    Cronin, S. J.; Lube, G.; Breard, E.; Jones, J.; Valentine, G.; Freundt, A.; Hort, M. K.; Bursik, M. I.

    2013-12-01

    Pyroclastic Density Currents (PDCs) - the most deadly threat from volcanoes - are extremely hot, ground-hugging currents of rock fragments and gas that descend slopes at hundreds of kilometers per hour. These hostile flows are impossible to internally measure, thus volcanologists are persistently blocked in efforts to realistically forecast their internal mechanics and hazards. Attempts to fill this gap via laboratory-scale experiments continue to prove difficult, because they usually mismatch the dynamic and kinematic scaling of real-world flows by several orders of magnitude. In a multi-institutional effort, the first large-scale pyroclastic flow generator that can synthesize repeatable hot high-energy gas-particle mixture flows in safety has been commissioned in New Zealand. The final apparatus stands 15 m high, consisting of a tower/elevator system; an instrumented hopper that can hold >6000 kg (or 3.2 m3) of natural volcanic materials, which can be discharged at a range of controlled rates onto an instrumented, variably inclinable (6-25°) glass-sided chute for examining the vertical profiles of PDCs in motion. The use of rhyolitic pyroclastic material from the 1800 AD Taupo Eruption (with its natural grain-size, sorting and shape characteristics) and gas ensures natural coupling between the solids and fluid phases. PDC analogues with runout of >15 meters and flow depths of 1.5-6 meters are created by generating variably heated falling columns of natural volcanic particles (50-1300 kg/s), dispersed and aerated to controlled particle densities between 3 and 60 vol.% at the base of the elevated hopper. The descending columns rapidly generate high-velocity flows (up to 14 m/s) once impacting on the inclined channel, reproducing many features of natural flows, including segregation into dense and dilute regimes, progressive aggradational and en masse deposition of particles and the development of high internal gas-pore-pressures during flow. The PDC starting

  3. Density-functional calculation of van der Waals forces for free-electron-like surfaces

    DEFF Research Database (Denmark)

    Hult, E.; Hyldgaard, P.; Rossmeisl, Jan;

    2001-01-01

    A recently proposed general density functional for asymptotic van der Waals forces is used to calculate van der Waals coefficients and reference-plane positions for realistic low-indexed Al surfaces. Results are given for a number of atoms and molecules outside the surfaces, as well as for the in......A recently proposed general density functional for asymptotic van der Waals forces is used to calculate van der Waals coefficients and reference-plane positions for realistic low-indexed Al surfaces. Results are given for a number of atoms and molecules outside the surfaces, as well...... as for the interaction between the surfaces themselves. The densities and static image-plane positions that are needed as input in the van der Waals functional are calculated self-consistently within density-functional theory using the generalized-gradient approximation, pseudopotentials, and plane waves. This study...... shows that the van der Waals density functional is applicable to realistic surfaces. The need for physically correct surface models, especially for open surfaces, is also illustrated. Finally the parameters for the anisotropic interaction of O-2 with Al are calculated....

  4. Analytic calculations of hyper-Raman spectra from density functional theory hyperpolarizability gradients

    Energy Technology Data Exchange (ETDEWEB)

    Ringholm, Magnus; Ruud, Kenneth [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø – The Arctic University of Norway, 9037 Tromsø (Norway); Bast, Radovan [Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, AlbaNova University Center, S-10691 Stockholm (Sweden); PDC Center for High Performance Computing, Royal Institute of Technology, S-10044 Stockholm (Sweden); Oggioni, Luca [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø – The Arctic University of Norway, 9037 Tromsø (Norway); Department of Physics G. Occhialini, University of Milano Bicocca, Piazza della scienza 3, 20126 Milan (Italy); Ekström, Ulf [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, 0315 Oslo (Norway)

    2014-10-07

    We present the first analytic calculations of the geometrical gradients of the first hyperpolarizability tensors at the density-functional theory (DFT) level. We use the analytically calculated hyperpolarizability gradients to explore the importance of electron correlation effects, as described by DFT, on hyper-Raman spectra. In particular, we calculate the hyper-Raman spectra of the all-trans and 11-cis isomers of retinal at the Hartree-Fock (HF) and density-functional levels of theory, also allowing us to explore the sensitivity of the hyper-Raman spectra on the geometrical characteristics of these structurally related molecules. We show that the HF results, using B3LYP-calculated vibrational frequencies and force fields, reproduce the experimental data for all-trans-retinal well, and that electron correlation effects are of minor importance for the hyper-Raman intensities.

  5. Analytic calculations of hyper-Raman spectra from density functional theory hyperpolarizability gradients

    Science.gov (United States)

    Ringholm, Magnus; Bast, Radovan; Oggioni, Luca; Ekström, Ulf; Ruud, Kenneth

    2014-10-01

    We present the first analytic calculations of the geometrical gradients of the first hyperpolarizability tensors at the density-functional theory (DFT) level. We use the analytically calculated hyperpolarizability gradients to explore the importance of electron correlation effects, as described by DFT, on hyper-Raman spectra. In particular, we calculate the hyper-Raman spectra of the all-trans and 11-cis isomers of retinal at the Hartree-Fock (HF) and density-functional levels of theory, also allowing us to explore the sensitivity of the hyper-Raman spectra on the geometrical characteristics of these structurally related molecules. We show that the HF results, using B3LYP-calculated vibrational frequencies and force fields, reproduce the experimental data for all-trans-retinal well, and that electron correlation effects are of minor importance for the hyper-Raman intensities.

  6. Density functional theory approach for calculation of dielectric properties of warm dense matter

    Science.gov (United States)

    Saitov, Ilnur

    2015-06-01

    The reflectivity of shocked xenon was measured in the experiments of Mintsev and Zaporoghets for wavelength 1064 nm. But there is no adequate theoretical explanation of these reflectivity results in the framework of the standard methods of nonideal plasma theory. The assumption of significant width to the shock front gives a good agreement with the experimental data. However, there are no evidences of this effect in the experiment. Reflectivity of shocked compressed xenon plasma is calculated in the framework of the density functional theory approach as in. Dependencies on the frequency of incident radiation and on the plasma density are analyzed. The Fresnel formula for the reflectivity is used. The longitudinal expression in the long wavelength limit is applied for the calculation of the imaginary part of the dielectric function. The real part of the dielectric function is calculated by means of the Kramers-Kronig transformation. The approach for the calculation of plasma frequency is developed.

  7. Structural, Electronic and Dynamical Properties of Curium Monopnictides: Density Functional Calculations

    Science.gov (United States)

    Roondhe, Basant; Upadhyay, Deepak; Som, Narayan; Pillai, Sharad B.; Shinde, Satyam; Jha, Prafulla K.

    2017-03-01

    The structural, electronic, dynamical and thermodynamical properties of CmX (X = N, P, As, Sb, and Bi) compounds are studied using first principles calculations within density functional theory. The Perdew-Burke-Ernzerhof spin polarized generalized gradient approximation and Perdew-Wang (PW) spin polarized local density approximation as the exchange correlational functionals are used in these calculations. There is a good agreement between the present and previously reported data. The calculated electronic density of states suggests that the curium monopnictides are metallic in nature, which is consistent with earlier studies. The significant values of magnetic moment suggest their magnetic nature. The phonon dispersion curves and phonon density of states are also calculated, which depict the dynamical stability of these compounds. There is a significant separation between the optical and acoustical phonon branches. The temperature dependence of the thermodynamical functions are also calculated and discussed. Internal energy and vibrational contribution to the Helmholtz free energy increases and decreases, respectively, with temperature. The entropy increases with temperature. The specific heat at constant volume and Debye temperature obey Debye theory. The temperature variation of the considered thermodynamical functions is in line with those of other crystalline solids.

  8. Current distribution and enhancement of the engineering critical current density in multifilament Bi-2223 tapes

    DEFF Research Database (Denmark)

    Wang, W.G.; Jensen, M.B.; Kindl, B.;

    2000-01-01

    The spatial distribution of the critical current density (Jc) and engineering critical current density (Je) along the tape width direction was studied by a cutting technique on Bi-2223 multifilamentary tapes. In general, an increase of Jc towards the centre of the tape was measured. We attribute...... this tendency to the stress-strain experienced in the tape during the rolling process. Jc of 50 kA/cm2 and Jeof 18 kA/cm2 was measured at the centre part (185 μm wide and 200 μm thick) of a tape cut from a 500 meters long tape (average Je of 8 kA/cm2). The low Jc of the edge part is a result of the porous...... microstructure with a great amount of secondary phases. Local variation of Jc was measured within the centre segment of the tape. This indicates the influence of other factors on Jc, such as filament shape, connectivity of the filaments, and sausaging. Enhancement of Je has been pursued in which average Je of 12...

  9. Optimal catalyst curves: Connecting density functional theory calculations with industrial reactor design and catalyst selection

    DEFF Research Database (Denmark)

    Jacobsen, C.J.H.; Dahl, Søren; Boisen, A.

    2002-01-01

    For ammonia synthesis catalysts a volcano-type relationship has been found experimentally. We demonstrate that by combining density functional theory calculations with a microkinetic model the position of the maximum of the volcano curve is sensitive to the reaction conditions. The catalytic ammo......-principle quantum mechanical calculations of gas-surface interactions, reactor design, and catalyst selection has been established for the first time....

  10. Hybrid density functional theory LCAO calculations on phonons in Ba (Ti,Zr,Hf) O3

    OpenAIRE

    Evaestov, Robert A

    2010-01-01

    Phonon frequencies at {\\Gamma},X,M,R-points of Brilloin zone in cubic phase of Ba(Ti,Zr,Hf)O3 were first time calculated by frozen phonon method using density functional theory (DFT) with hybrid exchange correlation functional PBE0. The calculations use linear combination of atomic orbitals (LCAO) basis functions as implemented in CRYSTAL09 computer code. The Powell algorithm was applied for basis set optimization. In agreement with the experimental observations the structural instability via...

  11. Green Function Approach to the Calculation of the Local Density of States in the Graphitic Nanocone

    Directory of Open Access Journals (Sweden)

    Smotlacha Jan

    2016-01-01

    Full Text Available Graphene and other nanostructures belong to the center of interest of today’s physics research. The local density of states of the graphitic nanocone influenced by the spin–orbit interaction was calculated. Numerical calculations and the Green function approach were used to solve this problem. It was proven in the second case that the second order approximation is not sufficient for this purpose.

  12. Analysis of the magnetically induced current density of molecules consisting of annelated aromatic and antiaromatic hydrocarbon rings.

    Science.gov (United States)

    Sundholm, Dage; Berger, Raphael J F; Fliegl, Heike

    2016-06-21

    Magnetically induced current susceptibilities and current pathways have been calculated for molecules consisting of two pentalene groups annelated with a benzene (1) or naphthalene (2) moiety. Current strength susceptibilities have been obtained by numerically integrating separately the diatropic and paratropic contributions to the current flow passing planes through chosen bonds of the molecules. The current density calculations provide novel and unambiguous current pathways for the unusual molecules with annelated aromatic and antiaromatic hydrocarbon moieties. The calculations show that the benzene and naphthalene moieties annelated with two pentalene units as in molecules 1 and 2, respectively, are unexpectedly antiaromatic sustaining only a local paratropic ring current around the ring, whereas a weak diatropic current flows around the C-H moiety of the benzene ring. For 1 and 2, the individual five-membered rings of the pentalenes are antiaromatic and a slightly weaker semilocal paratropic current flows around the two pentalene rings. Molecules 1 and 2 do not sustain any net global ring current. The naphthalene moiety of the molecule consisting of a naphthalene annelated with two pentalene units (3) does not sustain any strong ring current that is typical for naphthalene. Instead, half of the diatropic current passing the naphthalene moiety forms a zig-zag pattern along the C-C bonds of the naphthalene moiety that are not shared with the pentalene moieties and one third of the current continues around the whole molecule partially cancelling the very strong paratropic semilocal ring current of the pentalenes. For molecule 3, the pentalene moieties and the individual five-membered rings of the pentalenes are more antiaromatic than for 1 and 2. The calculated current patterns elucidate why the compounds with formally [4n + 2] π-electrons have unusual aromatic properties violating the Hückel π-electron count rule. The current density calculations also provide

  13. Probability density of tunneled carrier states near heterojunctions calculated numerically by the scattering method.

    Energy Technology Data Exchange (ETDEWEB)

    Wampler, William R.; Myers, Samuel M.; Modine, Normand A.

    2017-09-01

    The energy-dependent probability density of tunneled carrier states for arbitrarily specified longitudinal potential-energy profiles in planar bipolar devices is numerically computed using the scattering method. Results agree accurately with a previous treatment based on solution of the localized eigenvalue problem, where computation times are much greater. These developments enable quantitative treatment of tunneling-assisted recombination in irradiated heterojunction bipolar transistors, where band offsets may enhance the tunneling effect by orders of magnitude. The calculations also reveal the density of non-tunneled carrier states in spatially varying potentials, and thereby test the common approximation of uniform- bulk values for such densities.

  14. Role of head of turbulent 3-D density currents in mixing during slumping regime

    Science.gov (United States)

    Bhaganagar, Kiran

    2017-02-01

    A fundamental study was conducted to shed light on entrainment and mixing in buoyancy-driven Boussinesq density currents. Large-eddy simulation was performed on lock-exchange (LE) release density currents—an idealized test bed to generate density currents. As dense fluid was released over a sloping surface into an ambient lighter fluid, the dense fluid slumps to the bottom and forms a characteristic head of the current. The dynamics of the head dictated the mixing processes in LE currents. The key contribution of this study is to resolve an ongoing debate on mixing: We demonstrate that substantial mixing occurs in the early stages of evolution in an LE experiment and that entrainment is highly inhomogeneous and unsteady during the slumping regime. Guided by the flow physics, entrainment is calculated using two different but related perspectives. In the first approach, the entrainment parameter (E) is defined as the fraction of ambient fluid displaced by the head that entrains into the current. It is an indicator of the efficiency in which ambient fluid is displaced into the current and it serves as an important metric to compare the entrainment of dense currents over different types of surfaces, e.g., roughness configuration. In the second approach, E measures the net entrainment in the current at an instantaneous time t over the length of the current. Net entrainment coefficient is a metric to compare the effects of flow dynamical conditions, i.e., lock-aspect ratio that dictates the fraction of buoyancy entering the head, and also the effect of the sloping angle. Together, the entrainment coefficient and the net entrainment coefficient provide an insight into the entrainment process. The "active" head of the current acts as an engine that mixes the ambient fluid with the existing dense fluid, the 3-D lobes and clefts on the frontal end of the current causes recirculation of the ambient fluid into the current, and Kelvin-Helmholtz rolls are the mixers that

  15. Introducing PROFESS: A new program for orbital-free density functional theory calculations

    Science.gov (United States)

    Ho, Gregory S.; Lignères, Vincent L.; Carter, Emily A.

    2008-12-01

    ion-ion and ion-electron terms, all other terms are effectively linear scaling. Up to ˜10,000 ions may be included in the calculation on just a single processor. Solution method: Computes energies as described in text; minimizes this energy with respect to the electron density, ion positions, and cell lattice vectors. Restrictions: PROFESS cannot use nonlocal (such as ultrasoft) pseudopotentials. Local pseudopotential files for aluminum, magnesium, silver, and silicon are available upon request. Also, due to the current state of the kinetic energy functionals, PROFESS is only reliable for main group metals and some properties of semiconductors. Running time: Problem dependent: the test example provided with the code takes less than a second to run. Timing results for large scale problems are given in the paper. References: [1] Y.A. Wang, N. Govind, E.A. Carter, Phys. Rev. B 58 (1998) 13465; Y.A. Wang, N. Govind, E.A. Carter, Phys. Rev. B 64 (2001) 129901 (erratum). [2] S.C. Watson, E.A. Carter, Comput. Phys. Comm. 128 (2000) 67.

  16. New parametrization of Skyrme's interaction for regularized multireference energy density functional calculations

    Science.gov (United States)

    Washiyama, K.; Bennaceur, K.; Avez, B.; Bender, M.; Heenen, P.-H.; Hellemans, V.

    2012-11-01

    Background: Symmetry restoration and configuration mixing in the spirit of the generator coordinate method based on energy density functionals have become widely used techniques in low-energy nuclear structure physics. Recently, it has been pointed out that these techniques are ill defined for standard Skyrme functionals, and a regularization procedure has been proposed to remove the resulting spuriosities from such calculations. This procedure imposes an integer power of the density for the density-dependent terms of the functional. At present, only dated parametrizations of the Skyrme interaction fulfill this condition.Purpose: To construct a set of parametrizations of the Skyrme energy density functional for multireference energy density functional calculations with regularization using the state-of-the-art fitting protocols.Method: The parametrizations were adjusted to reproduce ground-state properties of a selected set of doubly magic nuclei and properties of nuclear matter. Subsequently, these parameter sets were validated against properties of spherical and deformed nuclei.Results: Our parameter sets successfully reproduce the experimental binding energies and charge radii for a wide range of singly magic nuclei. Compared to the widely used SLy5 and to the SIII parametrization that has integer powers of the density, a significant improvement of the reproduction of the data is observed. Similarly, a good description of the deformation properties at A˜80 was obtained.Conclusions: We have constructed new Skyrme parametrizations with integer powers of the density and validated them against a broad set of experimental data for spherical and deformed nuclei. These parametrizations are tailor-made for regularized multireference energy density functional calculations and can be used to study correlations beyond the mean field in atomic nuclei.

  17. Crystallization of Ti33Cu67 metallic glass under high-current density electrical pulses

    Directory of Open Access Journals (Sweden)

    Mali Vyacheslav

    2011-01-01

    Full Text Available Abstract We have studied the phase and structure evolution of the Ti33Cu67 amorphous alloy subjected to electrical pulses of high current density. By varying the pulse parameters, different stages of crystallization could be observed in the samples. Partial polymorphic nanocrystallization resulting in the formation of 5- to 8-nm crystallites of the TiCu2 intermetallic in the residual amorphous matrix occurred when the maximum current density reached 9.7·108 A m-2 and the pulse duration was 140 μs, though the calculated temperature increase due to Joule heating was not enough to reach the crystallization temperature of the alloy. Samples subjected to higher current densities and higher values of the evolved Joule heat per unit mass fully crystallized and contained the Ti2Cu3 and TiCu3 phases. A common feature of the crystallized ribbons was their non-uniform microstructure with regions that experienced local melting and rapid solidification. PACS: 81; 81.05.Bx; 81.05.Kf.

  18. A collocation method for surface tension calculations with the density gradient theory

    DEFF Research Database (Denmark)

    Larsen, Peter Mahler; Maribo-Mogensen, Bjørn; Kontogeorgis, Georgios M.

    2016-01-01

    Surface tension calculations are important in many industrial applications and over a wide range of temperatures, pressures and compositions. Empirical parachor methods are not suitable over a wide condition range and the combined use of density gradient theory with equations of state has been...... proposed in literature. Often, many millions of calculations are required in the gradient theory methods, which is computationally very intensive. In this work, we have developed an algorithm to calculate surface tensions an order of magnitude faster than the existing methods, with no loss of accuracy...

  19. Combining Nuclear Magnetic Resonance Spectroscopy and Density Functional Theory Calculations to Characterize Carvedilol Polymorphs.

    Science.gov (United States)

    Rezende, Carlos A; San Gil, Rosane A S; Borré, Leandro B; Pires, José Ricardo; Vaiss, Viviane S; Resende, Jackson A L C; Leitão, Alexandre A; De Alencastro, Ricardo B; Leal, Katia Z

    2016-09-01

    The experiments of carvedilol form II, form III, and hydrate by (13)C and (15)N cross-polarization magic-angle spinning (CP MAS) are reported. The GIPAW (gauge-including projector-augmented wave) method from DFT (density functional theory) calculations was used to simulate (13)C and (15)N chemical shifts. A very good agreement was found for the comparison between the global results of experimental and calculated nuclear magnetic resonance (NMR) chemical shifts for carvedilol polymorphs. This work aims a comprehensive understanding of carvedilol crystalline forms employing solution and solid-state NMR as well as DFT calculations.

  20. Clast comminution during pyroclastic density current transport: Mt St Helens

    Science.gov (United States)

    Dawson, B.; Brand, B. D.; Dufek, J.

    2011-12-01

    Volcanic clasts within pyroclastic density currents (PDCs) tend to be more rounded than those in fall deposits. This rounding reflects degrees of comminution during transport, which produces an increase in fine-grained ash with distance from source (Manga, M., Patel, A., Dufek., J. 2011. Bull Volcanol 73: 321-333). The amount of ash produced due to comminution can potentially affect runout distance, deposit sorting, the volume of ash lofted into the upper atmosphere, and increase internal pore pressure (e.g., Wohletz, K., Sheridan, M. F., Brown, W.K. 1989. J Geophy Res, 94, 15703-15721). For example, increased pore pressure has been shown to produce longer runout distances than non-comminuted PDC flows (e.g., Dufek, J., and M. Manga, 2008. J. Geophy Res, 113). We build on the work of Manga et al., (2011) by completing a pumice abrasion study for two well-exposed flow units from the May 18th, 1980 eruption of Mt St Helens (MSH). To quantify differences in comminution from source, sampling and the image analysis technique developed in Manga et al., 2010 was completed at distances proximal, medial, and distal from source. Within the units observed, data was taken from the base, middle, and pumice lobes within the outcrops. Our study is unique in that in addition to quantifying the degree of pumice rounding with distance from source, we also determine the possible range of ash sizes produced during comminution by analyzing bubble wall thickness of the pumice through petrographic and SEM analysis. The proportion of this ash size is then measured relative to the grain size of larger ash with distance from source. This allows us to correlate ash production with degree of rounding with distance from source, and determine the fraction of the fine ash produced due to comminution versus vent-fragmentation mechanisms. In addition we test the error in 2D analysis by completing a 3D image analysis of selected pumice samples using a Camsizer. We find that the roundness of PDC

  1. Analysis of reliability metrics and quality enhancement measures in current density imaging.

    Science.gov (United States)

    Foomany, F H; Beheshti, M; Magtibay, K; Masse, S; Foltz, W; Sevaptsidis, E; Lai, P; Jaffray, D A; Krishnan, S; Nanthakumar, K; Umapathy, K

    2013-01-01

    Low frequency current density imaging (LFCDI) is a magnetic resonance imaging (MRI) technique which enables calculation of current pathways within the medium of study. The induced current produces a magnetic flux which presents itself in phase images obtained through MRI scanning. A class of LFCDI challenges arises from the subject rotation requirement, which calls for reliability analysis metrics and specific image registration techniques. In this study these challenges are formulated and in light of proposed discussions, the reliability analysis of calculation of current pathways in a designed phantom and a pig heart is presented. The current passed is measured with less than 5% error for phantom, using CDI method. It is shown that Gauss's law for magnetism can be treated as reliability metric in matching the images in two orientations. For the phantom and pig heart the usefulness of image registration for mitigation of rotation errors is demonstrated. The reliability metric provides a good representation of the degree of correspondence between images in two orientations for phantom and pig heart. In our CDI experiments this metric produced values of 95% and 26%, for phantom, and 88% and 75% for pig heart, for mismatch rotations of 0 and 20 degrees respectively.

  2. Mechanisms for catalytic carbon nanofiber growth studied by ab initio density functional theory calculations

    DEFF Research Database (Denmark)

    Abild-Pedersen, Frank; Nørskov, Jens Kehlet; Rostrup-Nielsen, Jens;

    2006-01-01

    Mechanisms and energetics of graphene growth catalyzed by nickel nanoclusters were studied using ab initio density functional theory calculations. It is demonstrated that nickel step-edge sites act as the preferential growth centers for graphene layers on the nickel surface. Carbon is transported...

  3. Density functional calculations of elastic properties of portlandite, Ca(OH)(2)

    DEFF Research Database (Denmark)

    Laugesen, Jakob Lund

    2005-01-01

    The elastic constants of portlandite, Ca(OH)(2), are calculated by use of density functional theory. A lattice optimization of an infinite (periodic boundary conditions) lattice is performed on which strains are applied. The elastic constants are extracted by minimizing Hooke's law of linear...

  4. The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations

    DEFF Research Database (Denmark)

    Tripkovic, Vladimir; Skulason, Egill; Siahrostami, Samira;

    2010-01-01

    We study the oxygen reduction reaction (ORR) mechanism on a Pt(1 1 1) surface using density functional theory calculations We find that at low overpotentials the surface is covered with a half dissociated water layer We estimate the barrier for proton transfer to this surface and the barrier for ...

  5. first-principle calculation of electrons charge density in the diamond ...

    African Journals Online (AJOL)

    DR. AMINU

    In a typical modern electronic structure calculation, the charge density is obtained from a certain ... normalized Slater atomic orbital for multi-electron atoms and ions. Since the spherical .... are used as a first approximation (John and Stefan, 2003). 124 ..... Dalton, and Thomas R. Kochler (Plenum Press, New. York) p. 183.

  6. Density-matrix-functional calculations for matter in strong magnetic fields: Ground states of heavy atoms

    DEFF Research Database (Denmark)

    Johnsen, Kristinn; Yngvason, Jakob

    1996-01-01

    and the electron number N tend to infinity with N/Z fixed, and the magnetic field B tends to infinity in such a way that B/Z4/3→∞. We have calculated electronic density profiles and ground-state energies for values of the parameters that prevail on neutron star surfaces and compared them with results obtained...

  7. BDEN: A timesaving computer program for calculating soil bulk density and water content.

    Science.gov (United States)

    Lynn G. Starr; Michael J. Geist

    1983-01-01

    This paper presents an interactive computer program written in BASIC language that will calculate soil bulk density and moisture percentage by weight and volume. Coarse fragment weights are required. The program will also summarize the resulting data giving mean, standard deviation, and 95-percent confidence interval on one or more groupings of data.

  8. A New Calculation Method of Dynamic Kill Fluid Density Variation during Deep Water Drilling

    Directory of Open Access Journals (Sweden)

    Honghai Fan

    2017-01-01

    Full Text Available There are plenty of uncertainties and enormous challenges in deep water drilling due to complicated shallow flow and deep strata of high temperature and pressure. This paper investigates density of dynamic kill fluid and optimum density during the kill operation process in which dynamic kill process can be divided into two stages, that is, dynamic stable stage and static stable stage. The dynamic kill fluid consists of a single liquid phase and different solid phases. In addition, liquid phase is a mixture of water and oil. Therefore, a new method in calculating the temperature and pressure field of deep water wellbore is proposed. The paper calculates the changing trend of kill fluid density under different temperature and pressure by means of superposition method, nonlinear regression, and segment processing technique. By employing the improved model of kill fluid density, deep water kill operation in a well is investigated. By comparison, the calculated density results are in line with the field data. The model proposed in this paper proves to be satisfactory in optimizing dynamic kill operations to ensure the safety in deep water.

  9. Density-functional calculations for rare-earth atoms and ions

    Energy Technology Data Exchange (ETDEWEB)

    Forstreuter, J.; Steinbeck, L.; Richter, M.; Eschrig, H. [Technische Universitaet Dresden, MPG-Arbeitsgruppe Elektronensysteme, D-01062 Dresden (Germany)

    1997-04-01

    Relativistic local-spin-density (RLSD) and self-interaction-corrected (SIC) RLSD calculations were performed for the whole series of the rare-earth elements. Ionization potentials and radial expectation values with 4f wave functions were calculated. Improvement on nearly all quantities is found for SIC calculations. Comparison with other calculational methods shows that for a description of rare-earth elements SIC-RLSD competes well in accuracy with all of them, including the most accurate quantum-chemical approach. This is important since the SIC calculation has the advantage of being suited for a description of localized f states in solids with a comparatively moderate effort. {copyright} {ital 1997} {ital The American Physical Society}

  10. Calculation of photodetachment cross sections and photoelectron angular distributions of negative ions using density functional theory

    Science.gov (United States)

    Liu, Yuan; Ning, Chuangang

    2015-10-01

    Recently, the development of photoelectron velocity map imaging makes it much easier to obtain the photoelectron angular distributions (PADs) experimentally. However, explanations of PADs are only qualitative in most cases, and very limited works have been reported on how to calculate PAD of anions. In the present work, we report a method using the density-functional-theory Kohn-Sham orbitals to calculate the photodetachment cross sections and the anisotropy parameter β. The spherical average over all random molecular orientation is calculated analytically. A program which can handle both the Gaussian type orbital and the Slater type orbital has been coded. The testing calculations on Li-, C-, O-, F-, CH-, OH-, NH2-, O2-, and S2- show that our method is an efficient way to calculate the photodetachment cross section and anisotropy parameter β for anions, thus promising for large systems.

  11. Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework.

    Science.gov (United States)

    Berger, Daniel; Logsdail, Andrew J; Oberhofer, Harald; Farrow, Matthew R; Catlow, C Richard A; Sherwood, Paul; Sokol, Alexey A; Blum, Volker; Reuter, Karsten

    2014-07-14

    We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding quantum and molecular mechanical (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential functionality into FHI-aims to describe cations at the QM/MM boundary through effective core potentials and therewith prevent spurious overpolarization of the electronic density. Based on numeric atomic orbital basis sets, FHI-aims offers particularly efficient access to exact exchange and second order perturbation theory, rendering the established QM/MM setup an ideal tool for hybrid and double-hybrid level density functional theory calculations of solid systems. We illustrate this capability by calculating the reduction potential of Fe in the Fe-substituted ZSM-5 zeolitic framework and the reaction energy profile for (photo-)catalytic water oxidation at TiO2(110).

  12. Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework

    Science.gov (United States)

    Berger, Daniel; Logsdail, Andrew J.; Oberhofer, Harald; Farrow, Matthew R.; Catlow, C. Richard A.; Sherwood, Paul; Sokol, Alexey A.; Blum, Volker; Reuter, Karsten

    2014-07-01

    We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding quantum and molecular mechanical (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential functionality into FHI-aims to describe cations at the QM/MM boundary through effective core potentials and therewith prevent spurious overpolarization of the electronic density. Based on numeric atomic orbital basis sets, FHI-aims offers particularly efficient access to exact exchange and second order perturbation theory, rendering the established QM/MM setup an ideal tool for hybrid and double-hybrid level density functional theory calculations of solid systems. We illustrate this capability by calculating the reduction potential of Fe in the Fe-substituted ZSM-5 zeolitic framework and the reaction energy profile for (photo-)catalytic water oxidation at TiO2(110).

  13. Time-dependent density-functional theory simulation of local currents in pristine and single-defect zigzag graphene nanoribbons

    Science.gov (United States)

    He, Shenglai; Russakoff, Arthur; Li, Yonghui; Varga, Kálmán

    2016-07-01

    The spatial current distribution in H-terminated zigzag graphene nanoribbons (ZGNRs) under electrical bias is investigated using time-dependent density-functional theory solved on a real-space grid. A projected complex absorbing potential is used to minimize the effect of reflection at simulation cell boundary. The calculations show that the current flows mainly along the edge atoms in the hydrogen terminated pristine ZGNRs. When a vacancy is introduced to the ZGNRs, loop currents emerge at the ribbon edge due to electrons hopping between carbon atoms of the same sublattice. The loop currents hinder the flow of the edge current, explaining the poor electric conductance observed in recent experiments.

  14. Density functional calculations for a high energy density compound of formula C6H 6-n (NO 2) n.

    Science.gov (United States)

    Chi, Wei-Jie; Li, Lu-Lin; Li, Bu-Tong; Wu, Hai-Shun

    2012-08-01

    A series of polynitroprismanes, C(6)H(6-n )(NO(2))(n) (n = 1-6) intended for use as high energy density compounds (HEDCs) were designed computationally. Their electronic structures, heats of formation, interactions between nitro groups, specific enthalpies of combustion, bond dissociation energies, and explosive performances (detonation velocities and detonation pressures) were calculated using density functional theory (DFT) with the 6-311 G** basis set. The results showed that all of the polynitroprismanes had high positive heats of formation that increased with the number of substitutions for the prismane derivatives, while the specific enthalpy of combustion decreased as the number of nitro groups increased. In addition, the range of enthalpy of combustion reducing is getting smaller. Interactions between ortho (vicinal) groups deviate from the group additivity rule and decrease as the number of nitro groups increases. In terms of thermodynamic stability, all of the polynitroprismanes had higher bond dissociation energies (BDEs) than RDX and HMX. Detonation velocities and detonation pressures were estimated using modified Kamlet-Jacobs equations based on the heat of detonation (Q) and the theoretical density of the molecule (ρ). It was found that ρ, D, and P are strongly linearly related to the number of nitro groups. Taking both their energetic properties and thermal stabilities into account, pentanitroprismane and hexanitroprismane are potential candidate HEDCs.

  15. Calculation of static and dynamic linear magnetic response in approximate time-dependent density functional theory.

    Science.gov (United States)

    Krykunov, Mykhaylo; Autschbach, Jochen

    2007-01-14

    We report implementations and results of time-dependent density functional calculations (i) of the frequency-dependent magnetic dipole-magnetic dipole polarizability, (ii) of the (observable) translationally invariant linear magnetic response, and (iii) of a linear intensity differential (LID) which includes the dynamic dipole magnetizability. The density functional calculations utilized density fitting. For achieving gauge-origin independence we have employed time-periodic magnetic-field-dependent basis functions as well as the dipole velocity gauge, and have included explicit density-fit related derivatives of the Coulomb potential. We present the results of calculations of static and dynamic magnetic dipole-magnetic dipole polarizabilities for a set of small molecules, the LID for the SF6 molecule, and dispersion curves for M-hexahelicene of the origin invariant linear magnetic response as well as of three dynamic polarizabilities: magnetic dipole-magnetic dipole, electric dipole-electric dipole, and electric dipole-magnetic dipole. We have also performed comparison of the linear magnetic response and magnetic dipole-magnetic dipole polarizability over a wide range of frequencies for H2O and SF6.

  16. An Assessment of Reservoir Density Currents and Inflow Processes

    Science.gov (United States)

    1983-07-01

    are defined once where used in the main text and appendices and, for convience , are listed and redefined in Appendix D. Unless specifically stated...techniques are described hereafter and sample applications are presented in Appendix B. Overflows 118. Overflows occur when the inflowing water density is

  17. Fourier transform magnetic resonance current density imaging (FT-MRCDI) from one component of magnetic flux density.

    Science.gov (United States)

    Ider, Yusuf Ziya; Birgul, Ozlem; Oran, Omer Faruk; Arikan, Orhan; Hamamura, Mark J; Muftuler, L Tugan

    2010-06-01

    Fourier transform (FT)-based algorithms for magnetic resonance current density imaging (MRCDI) from one component of magnetic flux density have been developed for 2D and 3D problems. For 2D problems, where current is confined to the xy-plane and z-component of the magnetic flux density is measured also on the xy-plane inside the object, an iterative FT-MRCDI algorithm is developed by which both the current distribution inside the object and the z-component of the magnetic flux density on the xy-plane outside the object are reconstructed. The method is applied to simulated as well as actual data from phantoms. The effect of measurement error on the spatial resolution of the current density reconstruction is also investigated. For 3D objects an iterative FT-based algorithm is developed whereby the projected current is reconstructed on any slice using as data the Laplacian of the z-component of magnetic flux density measured for that slice. In an injected current MRCDI scenario, the current is not divergence free on the boundary of the object. The method developed in this study also handles this situation.

  18. Reconstruction of conductivity and current density images using only one component of magnetic field measurements.

    Science.gov (United States)

    Seo, Jin Keun; Yoon, Jeong-Rock; Woo, Eung Je; Kwon, Ohin

    2003-09-01

    Magnetic resonance current density imaging (MRCDI) is to provide current density images of a subject using a magnetic resonance imaging (MRI) scanner with a current injection apparatus. The injection current generates a magnetic field that we can measure from MR phase images. We obtain internal current density images from the measured magnetic flux densities via Ampere's law. However, we must rotate the subject to acquire all of the three components of the induced magnetic flux density. This subject rotation is impractical in clinical MRI scanners when the subject is a human body. In this paper, we propose a way to eliminate the requirement of subject rotation by careful mathematical analysis of the MRCDI problem. In our new MRCDI technique, we need to measure only one component of the induced magnetic flux density and reconstruct both cross-sectional conductivity and current density images without any subject rotation.

  19. Excitation and ionization energies of substituted anilines calculated with density functional theory

    Directory of Open Access Journals (Sweden)

    Yuji Takahata

    2010-06-01

    Full Text Available Valence electron singlet excitation energies (VEExE, valence electron ionization energies (VEIE, core electron binding energies (CEBE, and non-resonant X-ray emission energies of substituted anilines and related molecules were calculated using density functional theory (DFT. The energy calculations were done with TZP basis set of Slater Type Orbitals. PW86x-PW91c, turned out to be the best XC functional among eight functionals tested for time dependent DFT (TDDFT calculation of the singlet excitation energies of the substituted anilines. Using the XC functional, average absolute deviation (AAD from experiment was 0.223 eV for eighteen cases with maximum absolute deviation of 0.932 eV. The valence electron ionization energies of the substituted benzenes were calculated by ΔSCF method with PW86x-PW91c. AAD from experiment was 0.21 eV. The CEBEs were calculated with the previously established method, named as scheme 2003. ΔCEBE(SMS,, sum of mono substituted (SMS CEBE shift, and mutual interference effect (MIE were defined and their values were calculated. Magnitude of MIE provides the degree of mutual interference between two substituents in a phenyl ring. Average absolute value of MIE was ca. 0.1 eV for the three isomers of phenetidine. Using the calculated valence electron ionization energies and the core electron binding energies of one of the phenetidines, some X-ray emission energies were calculated.

  20. Numerical calculation of superheating magnetic fields and currents for superconducting slabs

    Science.gov (United States)

    Landau, I. L.; Rinderer, L.

    1995-08-01

    Numerical calculations of superheating magnetic fields and superheating currents for superconducting slabs for a wide range of the sample thickness are presented. The calculations were made for low values of Ginzburg-Landau parameter κ, i.e., for type-1 superconductors. We propose also experimental procedures to measure superheating fields and currents in films and bulk samples.

  1. Standard hydrogen electrode and potential of zero charge in density functional calculations

    DEFF Research Database (Denmark)

    Tripkovic, Vladimir; Björketun, Mårten; Skúlason, Egill

    2011-01-01

    Methods to explicitly account for half-cell electrode potentials have recently appeared within the framework of density functional theory. The potential of the electrode relative to the standard hydrogen electrode is typically determined by subtracting the experimental value of the absolute......) the calculated work function strongly depends on the structure of the water film covering the metal surface. In this paper, we first identify the most accurate experimental reference for the ASHEP by revisiting up-to-date literature, and validate the choice of electron reference level in single-electrode density...

  2. Binding Energy Calculation of Electrons in Statistical Potentials for Arbitrary Temperature and Matter Density

    Institute of Scientific and Technical Information of China (English)

    SunYongsheng; MengXujun

    1990-01-01

    Schroedinger's wave equation is solved in Thomas-Fermi potential including the self-interaction modification of elctrons for arbitrary matter density and temperature,In order to describe relativistic effects,the mass-velocity correction,the Darwin correction and the spin-orbit coupling terms are included in the wave equation.Calculations are presented for the Fe26 and Rb37 atoms at a few temperatures and matter densities.Comparisons of present results with other more accurate one[9] are given in Table.The data obtained by the present method are not bad.

  3. Lower hybrid current drive for edge current density modification in DIII-D: Final status report

    Energy Technology Data Exchange (ETDEWEB)

    Fenstermacher, M.E. [Lawrence Livermore National Lab., CA (United States); Porkolab, M. [Massachusetts Inst. of Tech., Cambridge, MA (United States). Plasma Fusion Center

    1993-08-04

    Application of Lower Hybrid (LH) Current Drive (CD) in the DIII-D tokamak has been studied at LLNL, off and on, for several years. The latest effort began in February 1992 in response to a letter from ASDEX indicating that the 2.45 GHz, 3 MW system there was available to be used on another device. An initial assessment of the possible uses for such a system on DIII-D was made and documented in September 1992. Multiple meetings with GA personnel and members of the LH community nationwide have occurred since that time. The work continued through the submission of the 1995 Field Work Proposals in March 1993 and was then put on hold due to budget limitations. The purpose of this document is to record the status of the work in such a way that it could fairly easily be restarted at a future date. This document will take the form of a collection of Appendices giving both background and the latest results from the FY 1993 work, connected by brief descriptive text. Section 2 will describe the final workshop on LHCD in DIII-D held at GA in February 1993. This was an open meeting with attendees from GA, LLNL, MIT and PPPL. Summary documents from the meeting and subsequent papers describing the results will be included in Appendices. Section 3 will describe the status of work on the use of low frequency (2.45 GHZ) LH power and Parametric Decay Instabilities (PDI) for the special case of high dielectric in the edge regions of the DIII-D plasma. This was one of the critical issues identified at the workshop. Other potential issues for LHCD in the DIII-D scenarios are: (1) damping of the waves on fast ions from neutral beam injection, (2) runaway electrons in the low density edge plasma, (3) the validity of the WKB approximation used in the ray-tracing models in the steep edge density gradients.

  4. Intermolecular Interaction Potentials of CH4-Ne Complex Calculated with Local Density Approximation Methods

    Institute of Scientific and Technical Information of China (English)

    BAI Yu-Lin; CHENG Xiao-Hong; CHEN Xiang-Rong; YANG Xiang-Dong; ZHU Jun

    2004-01-01

    @@ The intermolecular interactions potentials for two configurations of CH4-Ne complex are calculated with local density approximation methods in the frame of density functional theory. It is found that the calculated potentials have two minima when the distance between the carbon atom of CH4 and the Ne atom takes R = 5.80 a.u.and 6.20a. u. for both the two configurations. For the edge configuration, the corresponding depth of the potential is 0.0669536 eV and 0.0671416 eV. For the face configuration, the corresponding depth of the potential is 0.0737956 eV and 0.0645506 eV. The global minimum occurs at R = 5.80 a.u. for the face configuration with a depth of the potential 0.0737956 eV. The depths of our calculation are in better agreement with the experimental data than the quantum chemical calculation approach, while the position of minimum potential for our calculation is underestimated.

  5. Adhesion of oxide layer to metal-doped aluminum hydride surface: Density functional calculations

    Science.gov (United States)

    Takezawa, Tomoki; Itoi, Junichi; Kannan, Takashi

    2017-07-01

    The density functional theory (DFT) calculations were carried out to evaluate the adhesion energy of the oxide layer to the metal-doped surface of hydrogen storage material, aluminum hydride (alane, AlH3). The total energy calculations using slab model revealed that the surface doping of some metals to aluminum hydride weakens the adhesion strength of the oxide layer. The influence of titanium, iron, cobalt, and zirconium doping on adhesion strength were evaluated. Except for iron doping, the adhesion strength becomes weak by the doping.

  6. Analysis of recoverable current from one component of magnetic flux density in MREIT and MRCDI.

    Science.gov (United States)

    Park, Chunjae; Lee, Byung Il; Kwon, Oh In

    2007-06-01

    Magnetic resonance current density imaging (MRCDI) provides a current density image by measuring the induced magnetic flux density within the subject with a magnetic resonance imaging (MRI) scanner. Magnetic resonance electrical impedance tomography (MREIT) has been focused on extracting some useful information of the current density and conductivity distribution in the subject Omega using measured B(z), one component of the magnetic flux density B. In this paper, we analyze the map Tau from current density vector field J to one component of magnetic flux density B(z) without any assumption on the conductivity. The map Tau provides an orthogonal decomposition J = J(P) + J(N) of the current J where J(N) belongs to the null space of the map Tau. We explicitly describe the projected current density J(P) from measured B(z). Based on the decomposition, we prove that B(z) data due to one injection current guarantee a unique determination of the isotropic conductivity under assumptions that the current is two-dimensional and the conductivity value on the surface is known. For a two-dimensional dominating current case, the projected current density J(P) provides a good approximation of the true current J without accumulating noise effects. Numerical simulations show that J(P) from measured B(z) is quite similar to the target J. Biological tissue phantom experiments compare J(P) with the reconstructed J via the reconstructed isotropic conductivity using the harmonic B(z) algorithm.

  7. From Metal Cluster to Metal Nanowire: A Topological Analysis of Electron Density and Band Structure Calculation

    Directory of Open Access Journals (Sweden)

    Yu Wang

    2002-01-01

    Full Text Available Abstract:We investigate a theoretical model of molecular metalwire constructed from linear polynuclear metal complexes. In particular we study the linear Crn metal complex and Cr molecular metalwire. The electron density distributions of the model nanowire and the linear Crn metal complexes, with n = 3, 5, and 7, are calculated by employing CRYSTAL98 package with topological analysis. The preliminary results indicate that the bonding types between any two neighboring Cr are all the same, namely the polarized open-shell interaction. The pattern of electron density distribution in metal complexes resembles that of the model Cr nanowire as the number of metal ions increases. The conductivity of the model Cr nanowire is also tested by performing the band structure calculation.

  8. The influence of critical current density of Bi-2212 superconductors by defects after Yb-doping

    Science.gov (United States)

    Lu, Tianni; Zhang, Cuiping; Guo, Shengwu; Wu, Yifang; Li, Chengshan; Zhou, Lian

    2015-12-01

    Bi2Sr2Ca1-xYbxCu2O8+δ (Bi-2212) single crystals with x = 0.000, 0.005, 0.010 and 0.020 have been prepared by self-flux method. The influences of Yb doping on the formation of the dislocations in the lattice structures, as well as the related current carrying capability are investigated. Due to the SQUID measurement and the Bean model calculation, the maximum critical current density (Jc) is obtained when the Yb doping content is x = 0.010, though the Tc and the carrier concentration are not in the optimal region. Based on the HRTEM analyses of the Ca-O and Cu-O2 layers, the optimal dislocation density in the Cu-O2 layers is deduced according to the number of the dislocations per unit area. Besides, the sizes of the dislocations also prove the effectiveness of Yb substitution on the enhancement of the current carrying capability in Bi-2212 single crystals.

  9. DISCONTINUOUS FLOW OF TURBID DENSITY CURRENTS I. CHANNEL EXPANSION AND CONTRACTION

    Institute of Scientific and Technical Information of China (English)

    Jiahua FAN

    2005-01-01

    Laboratory experiments on turbid density currents were conducted to observe the flow features of these currents with abrupt contracted and expanded reaches. Experimental data were used to determine water entrainment coefficients for both channel expansion and contraction. Expressions for turbid density currents with water entrainment coefficients in abrupt contracted and expanded reaches were derived,and compared with experimental data.

  10. Stochastic estimation of level density in nuclear shell-model calculations

    Directory of Open Access Journals (Sweden)

    Shimizu Noritaka

    2016-01-01

    Full Text Available An estimation method of the nuclear level density stochastically based on nuclear shell-model calculations is introduced. In order to count the number of the eigen-values of the shell-model Hamiltonian matrix, we perform the contour integral of the matrix element of a resolvent. The shifted block Krylov subspace method enables us its efficient computation. Utilizing this method, the contamination of center-of-mass motion is clearly removed.

  11. Relativistic time-dependent density functional calculations for the excited states of the cadmium dimer

    Energy Technology Data Exchange (ETDEWEB)

    Kullie, Ossama, E-mail: kullie@uni-kassel.de [Institute de Chimie de Strasbourg, CNRS et Université de Strasbourg, Laboratoire de Chimie Quantique, 4 rue Blaise Pascal, 67070 Strasbourg (France); Theoretical Physics, Institute for Physics, Department of Mathematics and Natural Science, University of Kassel (Germany)

    2013-03-29

    Highlights: ► The achievement of CAMB3LYP functional for excited states in framework of TD-DFT. ► Relativistic 4-components calculations for the excited states of the Cd{sub 2} dimer. ► Relativistic Spin-Free calculations for the excited states of Cd{sub 2} dimer. ► A comparison of the achievements of different types of DFT approximations upon Cd{sub 2}. - Abstract: In this paper we present a time-dependent density functional study for the ground-state as well the 20-lowest laying excited states of the cadmium dimer Cd{sub 2}, we analyze its spectrum obtained from all electrons calculations performed with time-depended density functional for the relativistic Dirac-Coulomb- and relativistic spin-free-Hamiltonian as implemented in DIRAC-PACKAGE. The calculations were obtained with different density functional approximations, and a comparison with the literature is given as far as available. Our result is very encouraging, especially for the lowest excited states of this dimer, and is expected to be enlightened for similar systems. The result shows that only long-range corrected functionals such as CAMB3LYP, gives the correct asymptotic behavior for the higher states. A comparable but less satisfactory results were obtained with B3LYP and PBE0 functionals. Spin-free-Hamiltonian is shown to be very efficient for systems containing heavy elements such as Cd{sub 2} in frameworks of (time-dependent) density functional without introducing large errors.

  12. Quark number density and susceptibility calculation under one-loop correction in the mean-field potential

    Indian Academy of Sciences (India)

    S SOMORENDRO SINGH; G SAXENA

    2017-06-01

    We calculate quark number density and susceptibility under one-loop correction in the mean-field potential. The calculation shows continuous increase in the number density and susceptibility up to the temperature $T = 0.4 \\rm{GeV}$. Then the values of number density and susceptibility approach the very weakly result with higher values of temperature. The result indicates that the calculated values fit well with increase in temperature to match the lattice QCD simulations of the same quantities.

  13. Method for determining transport critical current densities and flux penetration depth in bulk superconductors

    Science.gov (United States)

    Israelsson, Ulf E. (Inventor); Strayer, Donald M. (Inventor)

    1992-01-01

    A contact-less method for determining transport critical current density and flux penetration depth in bulk superconductor material. A compressor having a hollow interior and a plunger for selectively reducing the free space area for distribution of the magnetic flux therein are formed of superconductor material. Analytical relationships, based upon the critical state model, Maxwell's equations and geometrical relationships define transport critical current density and flux penetration depth in terms of the initial trapped magnetic flux density and the ratio between initial and final magnetic flux densities whereby data may be reliably determined by means of the simple test apparatus for evaluating the current density and flux penetration depth.

  14. SuperIso Relic: A program for calculating relic density and flavor physics observables in Supersymmetry

    Science.gov (United States)

    Arbey, A.; Mahmoudi, F.

    2010-07-01

    We describe SuperIso Relic, a public program for evaluation of relic density and flavor physics observables in the minimal supersymmetric extension of the Standard Model (MSSM). SuperIso Relic is an extension of the SuperIso program which adds to the flavor observables of SuperIso the computation of all possible annihilation and coannihilation processes of the LSP which are required for the relic density calculation. All amplitudes have been generated at the tree level with FeynArts/FormCalc, and widths of the Higgs bosons are computed with FeynHiggs at the two-loop level. SuperIso Relic also provides the possibility to modify the assumptions of the cosmological model, and to study their consequences on the relic density. Catalogue identifier: AEGD_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGD_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: yes No. of lines in distributed program, including test data, etc.: 2 274 720 No. of bytes in distributed program, including test data, etc.: 6 735 649 Distribution format: tar.gz Programming language: C (C99 Standard compliant) and Fortran Computer: 32- or 64-bit PC, Mac Operating system: Linux, MacOS RAM: 100 Mb Classification: 1.9, 11.6 External routines: ISASUGRA/ISAJET and/or SOFTSUSY, FeynHiggs Does the new version supersede the previous version?: No (AEAN_v2_0) Nature of problem: Calculation of the lightest supersymmetric particle relic density, as well as flavor physics observables, in order to derive constraints on the supersymmetric parameter space. Solution method: SuperIso Relic uses a SUSY Les Houches Accord file, which can be either generated automatically via a call to SOFTSUSY or ISAJET, or provided by the user. This file contains the masses and couplings of the supersymmetric particles. SuperIso Relic then computes the lightest supersymmetric particle relic density as well as the most constraining flavor physics

  15. Persistent current and Drude weight of one-dimensional interacting fermions on imperfect ring from current lattice density functional theory

    Science.gov (United States)

    Akande, Akinlolu; Sanvito, Stefano

    2016-11-01

    We perform a numerical study of interacting one-dimensional Hubbard rings with a single impurity potential and pierced by a magnetic flux. Our calculations are carried out at the level of current lattice density functional theory (CLDFT) for the Hubbard model and compared to known results obtained in the thermodynamical limit from the Bethe ansatz. In particular, we investigate the effects of disorder and Coulomb interaction on the persistent current (PC) and the Drude weight. It is found that CLDFT is able to accurately describe qualitative and quantitative features of these ground state properties in the presence of disorder and electronic interaction. When the impurity potential is switched off, the CLDFT approach describes well the velocity of the Luttinger liquid excitations as a function of both interaction strength and electron filling. Then, when the impurity scattering potential is finite, we find the PC to vanish as {{L}-{{α\\text{B}}-1}} for large L and independent on the strength of the scattering potential, in good agreement with Luttinger liquid theory.

  16. Dependence of the critical current density on the first matching field density

    Energy Technology Data Exchange (ETDEWEB)

    Obaidat, I.M. [Department of Physics, United Arab Emirates University, Al-Ain 17551 (United Arab Emirates)], E-mail: iobaidat@uaeu.ac.ae; Benkraouda, M.; Khawaja, U. Al [Department of Physics, United Arab Emirates University, Al-Ain 17551 (United Arab Emirates)

    2008-10-01

    Molecular dynamic simulations were carried out to investigate the properties of the critical depinning force in high temperature superconductors at several vortex densities at the first matching field. The study was conducted on samples with periodic square arrays of vortices and pinning sites. The variables in the simulations were the vortex density, the pinning sites density, the temperature, the pinning strength, the size of pinning sites. The critical depinning force is found to decrease with temperature for all first matching field densities. The rate of this decrease was found to be slower as the pinning strength and size of pinning site gets larger. At low temperatures and for large pinning strengths, the critical depinning force was found to decrease with increasing the first matching field density. But very interesting results were obtained at moderate temperatures where the critical depinning force was found to increase as the first matching field density increases. The same behavior of the critical depinning force was found at low temperatures, for small pinning strengths. These unexpected results were attributed to a vortex structural phase transition from a disordered state to an ordered state.

  17. The role of relativity in the optical response of gold within the time-dependent current-density-functional theory.

    Science.gov (United States)

    Romaniello, P; de Boeij, P L

    2005-04-22

    We included relativistic effects in the formulation of the time-dependent current-density-functional theory for the calculation of linear response properties of metals [P. Romaniello and P. L. de Boeij, Phys. Rev. B (to be published)]. We treat the dominant scalar-relativistic effects using the zeroth-order regular approximation in the ground-state density-functional theory calculations, as well as in the time-dependent response calculations. The results for the dielectric function of gold calculated in the spectral range of 0-10 eV are compared with experimental data reported in literature and recent ellipsometric measurements. As well known, relativistic effects strongly influence the color of gold. We find that the onset of interband transitions is shifted from around 3.5 eV, obtained in a nonrelativistic calculation, to around 1.9 eV when relativity is included. With the inclusion of the scalar-relativistic effects there is an overall improvement of both real and imaginary parts of the dielectric function over the nonrelativistic ones. Nevertheless some important features in the absorption spectrum are not well reproduced, but can be explained in terms of spin-orbit coupling effects. The remaining deviations are attributed to the underestimation of the interband gap (5d-6sp band gap) in the local-density approximation and to the use of the adiabatic local-density approximation in the response calculation.

  18. Electronic densities of states of semi-infinite disordered chains: Comparisons of exact and analytic calculations

    Science.gov (United States)

    Hwang, M.; Podloucky, R.; Gonis, A.; Freeman, A. J.

    1986-01-01

    Results of exact and analytic calculations of the electronic densities of states (DOS's) associated with semi-infinite substitutionally disordered chains are presented using the exact position-space renormalization-group (PSRG) method, the augmented-space (AS) formalism, and the embedded-cluster method (ECM). In addition to total DOS's, the PSRG method allows the calculation of exact partial DOS's associated with local atomic configurations in a disordered material. Comparisons with the exact results indicate that as in the case of infinite materials the ECM provides a reliable method for the calculation of single-particle properties, such as the DOS, of semi-infinite systems. Furthermore, the ECM is found to be much more accurate than the AS formalism, especially in the case of concentrated substitutionally disordered alloys.

  19. Influence of Jet Angle and Ion Density of Cathode Side on Low Current Vacuum Arc Characteristics

    Institute of Scientific and Technical Information of China (English)

    WANG Lijun; JIA Shenli; SHI Zongqian

    2008-01-01

    In this study, the influence of the initial jet angles (IJAs) and ion number densities (INDs) at the cathode side on the low current vacuum arc (LCVA) characteristics is simulated and analysed. The results show that the ion temperature, electron temperature, ion number density, axial current density and plasma pressure all decrease with the increase of the cathode IJAs. It is also shown that LCVA can cause a current constriction for lower cathode IND, and the anode sheath potential is more nonuniform, which is mainly related to the nonuniform distribution of the axial current density at the anode side.

  20. Engineering Critical Current Density Improvement in Ag- Bi-2223 Tapes

    DEFF Research Database (Denmark)

    Wang, W. G.; Seifi, Behrouz; Eriksen, Morten

    2000-01-01

    round wire as a preform prior to the flat rolling that achieved more homogenous filament distribution. Filament geometry and density were simulated by Finite Element Modeling. The tapes with large filling factor up to 45 % have been produced with a hard metal outer sheath, which facilitates...... the superconductor composite sustaining large proportional oxide ceramics in the composite during drawing and rolling process. By optimization of the thermal and mechanical process, a Je of 12 kA/cm2 has been achieved in a 0.183.1 mm2 size tape which carried 67 A...... factor of the tapes. Phase evolution at initial sintering stage has been studied by a quench experiment in Ag-Bi-2223 tapes. The content, texture, and microstructure of various phases were determined by XRD and SEM. A novel process approach has been invented in which square wire was chosen rather than...

  1. Peltier effect in multilayered nanopillars under high density charge current

    Science.gov (United States)

    Gravier, L.; Fukushima, A.; Kubota, H.; Yamamoto, A.; Yuasa, S.

    2006-12-01

    From the basic equations of thermoelectricity, we model the thermal regimes that develop in multilayered nanopillar elements experiencing continuous charge currents. The energy conservation principle was applied to all layer-layer and layer-electrode junctions. The obtained set of equations was solved to derive the temperature of each junction. The contribution of the Peltier effect is included in an effective resistance. This model gives satisfactory fits to experimental data obtained on a series of reference nanopillar elements.

  2. Peltier effect in multilayered nanopillars under high density charge current

    Energy Technology Data Exchange (ETDEWEB)

    Gravier, L [Institut de Physique des Nanostructures, Ecole Polytechnique Federale de Lausanne (EPFL), EPFL-SB-IPN station 3, 1015 Lausanne (Switzerland); Fukushima, A [National Institute of Advances Industrial Science and Technology (AIST) 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568 (Japan); Kubota, H [National Institute of Advances Industrial Science and Technology (AIST) 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568 (Japan); Yamamoto, A [National Institute of Advances Industrial Science and Technology (AIST) 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568 (Japan); Yuasa, S [National Institute of Advances Industrial Science and Technology (AIST) 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568 (Japan)

    2006-12-21

    From the basic equations of thermoelectricity, we model the thermal regimes that develop in multilayered nanopillar elements experiencing continuous charge currents. The energy conservation principle was applied to all layer-layer and layer-electrode junctions. The obtained set of equations was solved to derive the temperature of each junction. The contribution of the Peltier effect is included in an effective resistance. This model gives satisfactory fits to experimental data obtained on a series of reference nanopillar elements.

  3. Calculation Model for Current-voltage Relation of Silicon Quantum-dots-based Nano-memory

    Institute of Scientific and Technical Information of China (English)

    YANG Hong-guan; DAI Da-kang; YU Biao; SHANG Lin-lin; GUO You-hong

    2007-01-01

    Based on the capacitive coupling formalism, an analytic model for calculating the drain currents of the quantum-dots floating-gate memory cell is proposed. Using this model, one can calculate numerically the drain currents of linear, saturation and subthreshold regions of the device with/without charges stored on the floating dots. The read operation process of an n-channel Si quantum-dots floating-gate nano-memory cell is discussed after calculating the drain currents versus the drain to source voltages and control gate voltages in both high and low threshold states respectively.

  4. Calculation of correction factors for ionization chamber measurements with small fields in low-density media.

    Science.gov (United States)

    Pisaturo, O; Pachoud, M; Bochud, F O; Moeckli, R

    2012-07-21

    The quantity of interest for high-energy photon beam therapy recommended by most dosimetric protocols is the absorbed dose to water. Thus, ionization chambers are calibrated in absorbed dose to water, which is the same quantity as what is calculated by most treatment planning systems (TPS). However, when measurements are performed in a low-density medium, the presence of the ionization chamber generates a perturbation at the level of the secondary particle range. Therefore, the measured quantity is close to the absorbed dose to a volume of water equivalent to the chamber volume. This quantity is not equivalent to the dose calculated by a TPS, which is the absorbed dose to an infinitesimally small volume of water. This phenomenon can lead to an overestimation of the absorbed dose measured with an ionization chamber of up to 40% in extreme cases. In this paper, we propose a method to calculate correction factors based on the Monte Carlo simulations. These correction factors are obtained by the ratio of the absorbed dose to water in a low-density medium □D(w,Q,V1)(low) averaged over a scoring volume V₁ for a geometry where V₁ is filled with the low-density medium and the absorbed dose to water □D(w,QV2)(low) averaged over a volume V₂ for a geometry where V₂ is filled with water. In the Monte Carlo simulations, □D(w,QV2)(low) is obtained by replacing the volume of the ionization chamber by an equivalent volume of water, according to the definition of the absorbed dose to water. The method is validated in two different configurations which allowed us to study the behavior of this correction factor as a function of depth in phantom, photon beam energy, phantom density and field size.

  5. Effect of Current Density on Thermodynamic Properties of Nanocrystalline Palladium Capped Samarium Hydride Thin Film Switchable Mirrors

    Directory of Open Access Journals (Sweden)

    Pushpendra Kumar

    2007-01-01

    Full Text Available A 55 nm samarium film capped with a 10 nm palladium overlayer switched from a metallic reflecting to a semiconducting, transparent in visible state during ex-situ hydrogen loading via electrochemical means in 1 M KOH electrolytic aqueous solution at room temperature. The switching between metal to semiconductor was accompanied by measurement of transmittance during hydrogen loading/unloading. The effect of current density on switching and thermodynamic properties was studied between dihydride state (FCC phase and trihydride state (hexagonal phase. From the plateau of partial pressure of hydrogen at x=2.6, enthalpy of formation was calculated at different current densities. The diffusion coefficients and switching kinetics are shown to depend on applied current density.

  6. Calculation of Skin Depths and Eddy-Current Power Losses for Magnetic Position Sensors

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    We present a theoretic model to calculate skin depths and eddy-current power losses for a magnetic position sensor. Eddy-current, arised from the operation of an alternating-current ex citation, induces secondary currents and fields between magnetic material and magnetic position sensor. In this paper, a magnetic position sensor system is simplified to be an outer-winding coil along the axial direction of a low carbon steel bar. The analytical model is derived from basic field and circuit theory considering a linear approximation for a nonlinear permeability. Thus the skin depths and eddy-current power losses from the model in eddy-current modeling techniques at various frequencies of an excited current source can be calculated. The proposed configuration is capable of predicting the skin depths and eddy-current power losses for a magnetic position sensor and has a consistence with experiments.

  7. Coupling quantum Monte Carlo and independent-particle calculations: self-consistent constraint for the sign problem based on density or density matrix

    CERN Document Server

    Qin, Mingpu; Zhang, Shiwei

    2016-01-01

    The vast majority of quantum Monte Carlo (QMC) calculations in interacting fermion systems require a constraint to control the sign problem. The constraint involves an input trial wave function which restricts the random walks. We introduce a systematically improvable constraint which relies on the fundamental role of the density or one-body density matrix. An independent-particle calculation is coupled to an auxiliary-field QMC calculation. The independent-particle solution is used as the constraint in QMC, which then produces the input density or density matrix for the next iteration. The constraint is optimized by the self-consistency between the many-body and independent-particle calculations. The approach is demonstrated in the two-dimensional Hubbard model by accurately determining the spin densities when collective modes separated by tiny energy scales are present in the magnetic and charge correlations. Our approach also provides an ab initio way to predict effective "U" parameters for independent-par...

  8. X-ray structure refinement using aspherical atomic density functions obtained from quantum-mechanical calculations.

    Science.gov (United States)

    Jayatilaka, Dylan; Dittrich, Birger

    2008-05-01

    An approach is outlined for X-ray structure refinement using atomic density fragments obtained by Hirshfeld partitioning of quantum-mechanical density fragments. Results are presented for crystal structure refinements of urea and benzene using these 'Hirshfeld atoms'. Using this procedure, the quantum-mechanical non-spherical electron density is taken into account in the structural model based on the conformation found in the crystal. Contrary to current consensus in structure refinement, the anisotropic displacement parameters of H atoms can be reproduced from neutron diffraction measurements simply from a least-squares fit using the Hirshfeld atoms derived from the BLYP level of theory and including a simple point-charge model to treat the crystal environment.

  9. A new method for estimating the critical current density of a superconductor from its hysteresis loop

    Energy Technology Data Exchange (ETDEWEB)

    Lal, Ratan, E-mail: rlal_npl_3543@yahoo.i [Superconductivity Division, National Physical Laboratory, Council of Scientific and Industrial Research, Dr. K.S. Krishnan Road, New Delhi 110012 (India)

    2010-02-15

    The critical current density J{sub c} of some of the superconducting samples, calculated on the basis of the Bean's model, shows negative curvature for low magnetic field with a downward bending near H = 0. To avoid this problem Kim's expression of the critical current density, J{sub c} = k/(H{sub 0} + H), where J{sub c} has positive curvature for all H, has been employed by connecting the positive constants k and H{sub 0} with the features of the hysteresis loop of a superconductor. A relation between the full penetration field H{sub p} and the magnetic field H{sub min}, at which the magnetization is minimum, is obtained from the Kim's theory. Taking the value of J{sub c} at H = H{sub p} according to the actual loop width, as in the Bean's theory, and at H = 0 according to an enhanced loop width due to the local internal field, values of k and H{sub 0} are obtained in terms of the magnetization values M{sup +}(-H{sub min}), M{sup -}(H{sub min}), M{sup +}(H{sub p}) and M{sup -}(H{sub p}). The resulting method of estimating J{sub c} from the hysteresis loop turns out to be as simple as the Bean's method.

  10. The Calculation of NMR Chemical Shifts in Periodic Systems Based on Gauge Including Atomic Orbitals and Density Functional Theory.

    Science.gov (United States)

    Skachkov, Dmitry; Krykunov, Mykhaylo; Kadantsev, Eugene; Ziegler, Tom

    2010-05-11

    We present here a method that can calculate NMR shielding tensors from first principles for systems with translational invariance. Our approach is based on Kohn-Sham density functional theory and gauge-including atomic orbitals. Our scheme determines the shielding tensor as the second derivative of the total electronic energy with respect to an external magnetic field and a nuclear magnetic moment. The induced current density due to a periodic perturbation from nuclear magnetic moments is obtained through numerical differentiation, whereas the influence of the responding perturbation in terms of the external magnetic field is evaluated analytically. The method is implemented into the periodic program BAND. It employs a Bloch basis set made up of Slater-type or numeric atomic orbitals and represents the Kohn-Sham potential fully without the use of effective core potentials. Results from calculations of NMR shielding constants based on the present approach are presented for isolated molecules as well as systems with one-, two- and three-dimensional periodicity. The reported values are compared to experiment and results from calculations on cluster models.

  11. Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions.

    Science.gov (United States)

    Hoyer, Chad E; Gagliardi, Laura; Truhlar, Donald G

    2015-11-05

    Time-dependent Kohn-Sham density functional theory (TD-KS-DFT) is useful for calculating electronic excitation spectra of large systems, but the low-energy spectra are often complicated by artificially lowered higher-energy states. This affects even the lowest energy excited states. Here, by calculating the lowest energy spin-conserving excited state for atoms from H to K and for formaldehyde, we show that this problem does not occur in multiconfiguration pair-density functional theory (MC-PDFT). We use the tPBE on-top density functional, which is a translation of the PBE exchange-correlation functional. We compare to a robust multireference method, namely, complete active space second-order perturbation theory (CASPT2), and to TD-KS-DFT with two popular exchange-correlation functionals, PBE and PBE0. We find for atoms that the mean unsigned error (MUE) of MC-PDFT with the tPBE functional improves from 0.42 to 0.40 eV with a double set of diffuse functions, whereas the MUEs for PBE and PBE0 drastically increase from 0.74 to 2.49 eV and from 0.45 to 1.47 eV, respectively.

  12. Calculation of photodetachment cross sections and photoelectron angular distributions of negative ions using density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Yuan [Department of Physics, State Key Laboratory of Low-Dimensional Quantum Physics, Tsinghua University, Beijing 100084 (China); Ning, Chuangang, E-mail: ningcg@tsinghua.edu.cn [Department of Physics, State Key Laboratory of Low-Dimensional Quantum Physics, Tsinghua University, Beijing 100084 (China); Collaborative Innovation Center of Quantum Matter, Beijing (China)

    2015-10-14

    Recently, the development of photoelectron velocity map imaging makes it much easier to obtain the photoelectron angular distributions (PADs) experimentally. However, explanations of PADs are only qualitative in most cases, and very limited works have been reported on how to calculate PAD of anions. In the present work, we report a method using the density-functional-theory Kohn-Sham orbitals to calculate the photodetachment cross sections and the anisotropy parameter β. The spherical average over all random molecular orientation is calculated analytically. A program which can handle both the Gaussian type orbital and the Slater type orbital has been coded. The testing calculations on Li{sup −}, C{sup −}, O{sup −}, F{sup −}, CH{sup −}, OH{sup −}, NH{sub 2}{sup −}, O{sub 2}{sup −}, and S{sub 2}{sup −} show that our method is an efficient way to calculate the photodetachment cross section and anisotropy parameter β for anions, thus promising for large systems.

  13. Density-Driven Currents and Deposition of Fine Materials

    DEFF Research Database (Denmark)

    Saremi, Sina

    Dredging is a key element in river, ports, coastal and offshore development. In general dredging is conducted for excavation at the river,lake or seabed, relocation of the material, maintenance of the navigation channels, mining underwater deposits, land reclamation or cleaning up the environment....... Dredging activities always make changes to the environment, such as alteration of the coastal or river morphology, currents and wave climates, and water quality. Such changes may be considered improving or degrading to the environment. The type of material being dredged, type of the dredging equipment...... and type of sediments change along and into the seabed. Variations in the material entering the hopper have been studied by assuming fluctuating inflow concentrations. The fluctuations impose a mean net change on the overflow concentrations. In the third part of this study, the above described CFD model...

  14. Density functional theory and evolution algorithm calculations of elastic properties of AlON

    Energy Technology Data Exchange (ETDEWEB)

    Batyrev, I. G.; Taylor, D. E.; Gazonas, G. A.; McCauley, J. W. [U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005 (United States)

    2014-01-14

    Different models for aluminum oxynitride (AlON) were calculated using density functional theory and optimized using an evolutionary algorithm. Evolutionary algorithm and density functional theory (DFT) calculations starting from several models of AlON with different Al or O vacancy locations and different positions for the N atoms relative to the vacancy were carried out. The results show that the constant anion model [McCauley et al., J. Eur. Ceram. Soc. 29(2), 223 (2009)] with a random distribution of N atoms not adjacent to the Al vacancy has the lowest energy configuration. The lowest energy structure is in a reasonable agreement with experimental X-ray diffraction spectra. The optimized structure of a 55 atom unit cell was used to construct 220 and 440 atom models for simulation cells using DFT with a Gaussian basis set. Cubic elastic constant predictions were found to approach the experimentally determined AlON single crystal elastic constants as the model size increased from 55 to 440 atoms. The pressure dependence of the elastic constants found from simulated stress-strain relations were in overall agreement with experimental measurements of polycrystalline and single crystal AlON. Calculated IR intensity and Raman spectra are compared with available experimental data.

  15. Estimation of population firing rates and current source densities from laminar electrode recordings.

    Science.gov (United States)

    Pettersen, Klas H; Hagen, Espen; Einevoll, Gaute T

    2008-06-01

    This model study investigates the validity of methods used to interpret linear (laminar) multielectrode recordings. In computer experiments extracellular potentials from a synaptically activated population of about 1,000 pyramidal neurons are calculated using biologically realistic compartmental neuron models combined with electrostatic forward modeling. The somas of the pyramidal neurons are located in a 0.4 mm high and wide columnar cylinder, mimicking a stimulus-evoked layer-5 population in a neocortical column. Current-source density (CSD) analysis of the low-frequency part (estimates of the true underlying CSD. The high-frequency part (>750 Hz) of the potentials (multi-unit activity, MUA) is found to scale approximately as the population firing rate to the power 3/4 and to give excellent estimates of the underlying population firing rate for trial-averaged data. The MUA signal is found to decay much more sharply outside the columnar populations than the LFP.

  16. Current density in generalized Fibonacci superlattices under a uniform electric field.

    Science.gov (United States)

    Panchadhyayee, P; Biswas, R; Khan, Arif; Mahapatra, P K

    2008-07-09

    We present an exhaustive study on tunneling and electrical conduction in an electrically biased GaAs-Al(y)Ga(1-y)As generalized Fibonacci superlattice. The study is based on transfer matrix formalism using an Airy function approach and provides an exact calculation of the current density in the case of quasi-periodic multibarrier systems. The results suggest the use of such quasi-periodic systems in perfect band-pass or band-eliminator (of extremely low width) circuitry. We have clearly demonstrated the resonance-type peaks and negative differential conductivity regimes in such systems. It has also been found that quasi-periodicity favors sharp negative differential conductivity peaks compared to those in periodic superlattices and thus have profound importance in device applications.

  17. Calculation of Gas and Electronic Temperatures in the Channel of the Direct Current Arc

    Science.gov (United States)

    Gerasimov, Alexander V.; Kirpichnikov, Alexander P.

    2009-10-01

    The results of calculations of gas and electronic temperatures in the channel of an arc plasma generator are presented. The calculations were carried out within the framework of a self-consistent two-temperature channel model of an arc discharge. The given method can be used with good precision to determine the radial distribution of gas and electronic temperatures in conducting and non-conducting zones of a constant current arc at designated parameters of the discharge (current intensity and power).

  18. On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies

    Energy Technology Data Exchange (ETDEWEB)

    McKechnie, Scott [Cavendish Laboratory, Department of Physics, University of Cambridge, J J Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Booth, George H. [Theory and Simulation of Condensed Matter, King’s College London, The Strand, London WC2R 2LS (United Kingdom); Cohen, Aron J. [Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW (United Kingdom); Cole, Jacqueline M., E-mail: jmc61@cam.ac.uk [Cavendish Laboratory, Department of Physics, University of Cambridge, J J Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Argonne National Laboratory, 9700 S Cass Avenue, Argonne, Illinois 60439 (United States)

    2015-05-21

    The best practice in computational methods for determining vertical ionization energies (VIEs) is assessed, via reference to experimentally determined VIEs that are corroborated by highly accurate coupled-cluster calculations. These reference values are used to benchmark the performance of density functional theory (DFT) and wave function methods: Hartree-Fock theory, second-order Møller-Plesset perturbation theory, and Electron Propagator Theory (EPT). The core test set consists of 147 small molecules. An extended set of six larger molecules, from benzene to hexacene, is also considered to investigate the dependence of the results on molecule size. The closest agreement with experiment is found for ionization energies obtained from total energy difference calculations. In particular, DFT calculations using exchange-correlation functionals with either a large amount of exact exchange or long-range correction perform best. The results from these functionals are also the least sensitive to an increase in molecule size. In general, ionization energies calculated directly from the orbital energies of the neutral species are less accurate and more sensitive to an increase in molecule size. For the single-calculation approach, the EPT calculations are in closest agreement for both sets of molecules. For the orbital energies from DFT functionals, only those with long-range correction give quantitative agreement with dramatic failing for all other functionals considered. The results offer a practical hierarchy of approximations for the calculation of vertical ionization energies. In addition, the experimental and computational reference values can be used as a standardized set of benchmarks, against which other approximate methods can be compared.

  19. On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies

    Science.gov (United States)

    McKechnie, Scott; Booth, George H.; Cohen, Aron J.; Cole, Jacqueline M.

    2015-05-01

    The best practice in computational methods for determining vertical ionization energies (VIEs) is assessed, via reference to experimentally determined VIEs that are corroborated by highly accurate coupled-cluster calculations. These reference values are used to benchmark the performance of density functional theory (DFT) and wave function methods: Hartree-Fock theory, second-order Møller-Plesset perturbation theory, and Electron Propagator Theory (EPT). The core test set consists of 147 small molecules. An extended set of six larger molecules, from benzene to hexacene, is also considered to investigate the dependence of the results on molecule size. The closest agreement with experiment is found for ionization energies obtained from total energy difference calculations. In particular, DFT calculations using exchange-correlation functionals with either a large amount of exact exchange or long-range correction perform best. The results from these functionals are also the least sensitive to an increase in molecule size. In general, ionization energies calculated directly from the orbital energies of the neutral species are less accurate and more sensitive to an increase in molecule size. For the single-calculation approach, the EPT calculations are in closest agreement for both sets of molecules. For the orbital energies from DFT functionals, only those with long-range correction give quantitative agreement with dramatic failing for all other functionals considered. The results offer a practical hierarchy of approximations for the calculation of vertical ionization energies. In addition, the experimental and computational reference values can be used as a standardized set of benchmarks, against which other approximate methods can be compared.

  20. 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

    through first principle methods. Ensembles generated using a Bayesian error estimation functional, in this case the BEEF-vdW functional[6], are used for the error identification. The ensembles, which consist of perturbations of the main van der Waals density functional, can be generated at low......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...... that the systematic error is due to carbon-oxygen double bonds, as the change in number of carbon-oxygen double bonds in the reaction to methanol is two as compared to one for reaction to formic acid. This is subsequently confirmed by further comparisons of functional dependence and a significant source of systematic...

  1. Vibrational spectra and density functional theoretical calculations on the anti-neurodegenerative drug: Orphenadrine hydrochloride.

    Science.gov (United States)

    Edwin, Bismi; Hubert Joe, I

    2012-11-01

    Vibrational spectral analysis and quantum chemical computations based on density functional theory have been performed on the anti-neuro-degenerative drug Orphenadrine hydrochloride. The geometry, intermolecular hydrogen bond, and harmonic vibrational frequencies of the title molecule have been investigated with the help of B3LYP method. The calculated molecular geometry has been compared with the experimental data. The various intramolecular interactions have been exposed by natural bond orbital analysis. The distribution of Mulliken atomic charges and bending of natural hybrid orbitals also reflect the presence of intramolecular hydrogen bonding. The analysis of the electron density of HOMO and LUMO gives an idea of the delocalization and low value of energy gap indicates electron transport in the molecule and thereby bioactivity. Effective docking of the drug molecule with NMDA receptor subunit 3A also enhances its bioactive nature. Copyright © 2012 Elsevier B.V. All rights reserved.

  2. Density functional calculation of many-electron systems in cartesian coordinate grid

    CERN Document Server

    Roy, Amlan K

    2011-01-01

    A recently developed density functional method, within Hohenberg-Kohn-Sham framework, is used for faithful description of atoms, molecules in Cartesian coordinate grid, by using an LCAO-MO ansatz. Classical Coulomb potential is obtained by means of a Fourier convolution technique. All two-body potentials (including exchange-correlation (XC)) are constructed directly on real grid, while their corresponding matrix elements are computed from numerical integration. Detailed systematic investigation is made for a representative set of atoms/molecules through a number of properties like total energies, component energies, ionization energies, orbital energies, etc. Two nonlocal XC functionals (FT97 and PBE) are considered for pseudopotential calculation of 35 species while preliminary all-electron results are reported for 6 atoms using the LDA XC density functional. Comparison with literature results, wherever possible, exhibits near-complete agreement. This offers a simple efficient route towards accurate reliable...

  3. Retinal ganglion cell density of the black rhinoceros (Diceros bicornis): calculating visual resolution.

    Science.gov (United States)

    Pettigrew, John D; Manger, Paul R

    2008-01-01

    A single right retina from a black rhinoceros was whole mounted, stained and analyzed to determine the visual resolution of the rhinoceros, an animal with reputedly poor eyesight. A range of small (15-microm diameter) to large (100-microm diameter) ganglion cell types was seen across the retina. We observed two regions of high density of retinal ganglion cells at either end of a long, but thin, horizontal streak. The temporal specialization, which receives light from the anterior visual field, exhibited a ganglion cell density of approximately 2000/mm2, while the nasal specialization exhibited a density of approximately 1500/mm2. The retina exhibited a ganglion cell density bias toward the upper half, especially so, the upper temporal quadrant, indicating that the rhinoceros would be processing visual information from the visual field below the anterior horizon for the most part. Our calculations indicate that the rhinoceros has a visual resolution of 6 cycles/degree. While this resolution is one-tenth that of humans (60 cycles/deg) and less than that of the domestic cat (9 cycles/deg), it is comparable to that of the rabbit (6 cycles/deg), and exceeds that seen in a variety of other mammals including seals, dolphins, microbats, and rats. Thus, the reputation of the rhinoceros as a myopic, weakly visual animal is not supported by our observations of the retina. We calculate that the black rhinoceros could readily distinguish a 30 cm wide human at a distance of around 200 m given the appropriate visual background.

  4. Nonmonotonic Recursive Polynomial Expansions for Linear Scaling Calculation of the Density Matrix.

    Science.gov (United States)

    Rubensson, Emanuel H

    2011-05-10

    As it stands, density matrix purification is a powerful tool for linear scaling electronic structure calculations. The convergence is rapid and depends only weakly on the band gap. However, as will be shown in this letter, there is room for improvements. The key is to allow for nonmonotonicity in the recursive polynomial expansion. On the basis of this idea, new purification schemes are proposed that require only half the number of matrix-matrix multiplications compared to previous schemes. The speedup is essentially independent of the location of the chemical potential and increases with decreasing band gap.

  5. Time-dependent density functional calculation of the energy loss of antiprotons colliding with metallic nanoshells

    Energy Technology Data Exchange (ETDEWEB)

    Quijada, M. [Departamento de Fisica de Materiales, Facultad de Quimicas UPV/EHU, Apartado 1072, 20080 San Sebastian (Spain); Donostia International Physics Center DIPC, P. Manuel de Lardizabal 4, 20018 San Sebastian (Spain); Borisov, A.G. [Donostia International Physics Center DIPC, P. Manuel de Lardizabal 4, 20018 San Sebastian (Spain); Universite Paris-Sud, Laboratoire des Collisions Atomiques et Moleculaires (France); CNRS, UMR 8625, Laboratoire des Collisions Atomiques et Moleculaires, LCAM, Batiment 351, UPS-11, Orsay, 91405 Orsay Cedex (France); Muino, R.D. [Donostia International Physics Center DIPC, P. Manuel de Lardizabal 4, 20018 San Sebastian (Spain); Centro de Fisica de Materiales, Centro Mixto CSIC-UPV/EHU, Edificio Korta, Avenida de Tolosa 72, 20018 San Sebastian (Spain)

    2008-06-15

    Time-dependent density functional theory is used to study the interaction between antiprotons and metallic nanoshells. The ground state electronic properties of the nanoshell are obtained in the jellium approximation. The energy lost by the antiproton during the collision is calculated and compared to that suffered by antiprotons traveling in metal clusters. The resulting energy loss per unit path length of material in thin nanoshells is larger than the corresponding quantity for clusters. It is shown that the collision process can be interpreted as the antiproton crossing of two nearly bi-dimensional independent metallic systems. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  6. Seismic pattern treatment method through calculation of seismic density at grid nodes

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Analysis of seismic data and seismicity characteristics in China, we gave a method to deal with seismic patterns by calculating density at grid nodes. Number of earthquakes and epicenter distribution are considered comprehen-sively in this method. Effect of datum accuracy is stressed on parameter confirmation. Seismic patterns from this method are stable and can reflect seismic characteristics reliably. These seismic patterns are the base of quantita-tive analysis of seismicity. It can be applied in seismic tendency analysis and medium-long term earthquake pre-diction, earthquake countermeasure and risk mitigation.

  7. Density functional theory calculations of the stress of oxidised (110) silicon surfaces

    CERN Document Server

    Melis, C; Colombo, L; Mana, G

    2016-01-01

    The measurement of the lattice-parameter of silicon by x-ray interferometry assumes the use of strain-free crystals. This might not be the case because surface relaxation, reconstruction, and oxidation cause strains without the application of any external force. In a previous work, this intrinsic strain was estimated by a finite element analysis, where the surface stress was modeled by an elastic membrane having a 1 N/m tensile strength. The present paper quantities the surface stress by a density functional theory calculation. We found a value exceeding the nominal value used, which potentially affects the measurement accuracy.

  8. Calculation of the Nuclear Transition Charge Density in a Microscopic sdgIBM-1

    Institute of Scientific and Technical Information of China (English)

    ZHANG Zhan-Jun; SANG Jian-ping; LIU Yong

    2000-01-01

    Formulae of proton and neutron boson structure functions (BSF's) are deduced in terms of a microscopic approach of sdgIBM (namely, microscopic sdgIBM). For the nucleus 190Os, the value of BSF's is worked out. Due to the high similarity, the maximum F-spin truncation is made under the full-symmetry approximation. Thereafter, calculations of E2 and E4 transition charge densities (TCD's) are performed in the sdgIBM-1. It is found that the E2 and E4 TCD's can be reproduced quite satisfactorily in the uniform frame of microscopic sdgIBM-1.

  9. Reducing Systematic Errors in Oxide Species with Density Functional Theory Calculations

    DEFF Research Database (Denmark)

    Christensen, Rune; Hummelshøj, Jens S.; Hansen, Heine Anton

    2015-01-01

    Density functional theory calculations can be used to gain valuable insight into the fundamental reaction processes in metal−oxygen systems, e.g., metal−oxygen batteries. Here, the ability of a range of different exchange-correlation functionals to reproduce experimental enthalpies of formation...... for different types of alkali and alkaline earth metal oxide species has been examined. Most examined functionals result in significant overestimation of the stability of superoxide species compared to peroxides and monoxides, which can result in erroneous prediction of reaction pathways. We show that if metal...

  10. Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

    DEFF Research Database (Denmark)

    Skulason, Egill; Tripkovic, Vladimir; Björketun, Mårten

    2010-01-01

    Density functional theory calculations have been performed for the three elementary steps―Tafel, Heyrovsky, and Volmer―involved in the hydrogen oxidation reaction (HOR) and its reverse, the hydrogen evolution reaction (HER). For the Pt(111) surface a detailed model consisting of a negatively...... charged Pt(111) slab and solvated protons in up to three water bilayers is considered and reaction energies and activation barriers are determined by using a newly developed computational scheme where the potential can be kept constant during a charge transfer reaction. We determine the rate limiting...

  11. Polyoxomolybdate formation - A thermodynamic analysis from density functional/PCM calculations

    Science.gov (United States)

    Steffler, Fernando; de Lima, Guilherme Ferreira; Duarte, Hélio Anderson

    2017-02-01

    Polyoxomolybdates have been intensely investigated, but their mechanisms of formation are not completely understood. The complex equilibrium of different species is affected by concentration, pH, ionic strength and temperature. It is a challenging system to model using computational chemistry. In the present work, density functional calculations were carried out using the polarizable continuum method to include solvent effects in an effort to provide insight into the mechanism of polyoxomolybdate formation in aqueous solution. We establish a possible sequence of reactions for the formation of small polyoxomolybdates containing up to 8 Mo by addition of the monomeric unit [MoO4]2-.

  12. Using Density Functional Theory (DFT) for the Calculation of Atomization Energies

    Science.gov (United States)

    Bauschlicher, Charles W., Jr.; Partridge, Harry; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    The calculation of atomization energies using density functional theory (DFT), using the B3LYP hybrid functional, is reported. The sensitivity of the atomization energy to basis set is studied and compared with the coupled cluster singles and doubles approach with a perturbational estimate of the triples (CCSD(T)). Merging the B3LYP results with the G2(MP2) approach is also considered. It is found that replacing the geometry optimization and calculation of the zero-point energy by the analogous quantities computed using the B3LYP approach reduces the maximum error in the G2(MP2) approach. In addition to the 55 G2 atomization energies, some results for transition metal containing systems will also be presented.

  13. Density functional theory calculations of tetracene on low index surfaces of copper crystal

    Institute of Scientific and Technical Information of China (English)

    Dou Wei-Dong; Zhang Han-Jie; Bao Shi-Ning

    2009-01-01

    This paper carries out the density functional theory calculations to study the adsorbate-substrate interaction between tetracene and Cu substrates (Cu (110) and Cu (100) surface). On each of the surfaces, two kinds of geometry are calculated, namely 'flat-lying' mode and 'upright standing' mode. For 'flat-lying' geometry, the molecule is found to be aligned with its longer molecular axis along close-packed direction of the substrata surfaces. For 'upright standing' geometry, the long axis of tetracene is found to be parallel to the surface normal of the substrate on Cu (110) surface. However, tetracene appears as 'tilted' mode on Cu (100) surface. Structures with 'flat-lying' mode have much larger adsorption energy and charge transfer upon adsorption than that with 'upright standing' mode, indicating the preference of 'flat-lying' geometry on both Cu (110) and Cu (100) surface.

  14. Crystal and electronic structures of substituted halide perovskites based on density functional calculation and molecular dynamics

    Science.gov (United States)

    Takaba, Hiromitsu; Kimura, Shou; Alam, Md. Khorshed

    2017-03-01

    Durability of organo-lead halide perovskite are important issue for its practical application in a solar cells. In this study, using density functional theory (DFT) and molecular dynamics, we theoretically investigated a crystal structure, electronic structure, and ionic diffusivity of the partially substituted cubic MA0.5X0.5PbI3 (MA = CH3NH3+, X = NH4+ or (NH2)2CH+ or Cs+). Our calculation results indicate that a partial substitution of MA induces a lattice distortion, resulting in preventing MA or X from the diffusion between A sites in the perovskite. DFT calculations show that electronic structures of the investigated partially substituted perovskites were similar with that of MAPbI3, while their bandgaps slightly decrease compared to that of MAPbI3. Our results mean that partial substitution in halide perovskite is effective technique to suppress diffusion of intrinsic ions and tune the band gap.

  15. Vanadium-doped small silicon clusters: Photoelectron spectroscopy and density-functional calculations

    Science.gov (United States)

    Xu, Hong-Guang; Zhang, Zeng-Guang; Feng, Yuan; Yuan, Jinyun; Zhao, Yuchao; Zheng, Weijun

    2010-03-01

    Vanadium-doped small silicon clusters, VSin- and VSin- ( n = 3-6), have been studied by anion photoelectron spectroscopy. The vertical detachment energies (VDEs) and adiabatic detachment energies (ADEs) of these clusters were obtained from their photoelectron spectra. We have also conducted density-functional calculations of VSin- and VSin- clusters and determined their structures by comparison of theoretical calculations with experimental results. Our results show that two V atoms in VSin- clusters tend to form a strong V-V bond. VSi6- has D3d symmetry with the six Si atoms forming a chair like six-membered ring similar to the ring in cyclohexane and the two vanadium atoms are joined with a δ bond.

  16. Variation of Eddy Current Density Distribution and its Effect on Crack Signal in Eddy Current Non-Destructive of Testing

    Directory of Open Access Journals (Sweden)

    Ladislav Janousek

    2006-01-01

    Full Text Available The paper deals with variation of eddy current density distribution along material depth and investigates an effect of the variation on a crack signal in eddy current non-destructive testing. Four coaxial rectangular tangential coils are used to induce eddy currents in a tested conductive object. The exciting coils are driven independently by phase-shifted AC currents; a ratio of amplitudes of the exciting currents is continuously changed to vary the distribution of eddy current density along material depth under a circular pick-up coil positioned in centre between the exciting coils. Dependences of a crack signal amplitude and its phase on the ratio are evaluated and special features are extracted. It is revealed that the dependences are strongly influenced by depth of a crack, and thus the extracted features can enhance evaluation of a detected crack.

  17. Three-dimensional calculations of the currents in the Huanghai Sea and East China Sea during June of 1999

    Institute of Scientific and Technical Information of China (English)

    Huiqun Wang; Yaochu Yuan; Yonggang Liu; Mingyu Zhou

    2003-01-01

    Based on the wind and hydrographic data obtained by R/V Xiangyanghong 14 duringJune of 1999, the currents in the Huanghai Sea and East China Sea are computed by the three dimen-sional non-linear diagnostic, semidiagnostic models and prognostic in the σ coordinate. The computed re-sults show that the density and velocity fields and so on have been adjusted when time is about 3 days,namely the solution of semidiagnostic calculation is obtained. In the northwest part of the computed re-gion, the Huanghai coastal current flows southeastward, and then it flows out the computed region southof Cheju Island. In the west side of the southern part of the computed region, there is other current,which is mainly inshore branch of Taiwan Warm Current, and it flows cyclonically and turns to thenortheast. In the region north of the above two currents, there is a cyclonic eddy southwest of Cheju Is-land, and it has characteristics of high density and low temperature. There is an offshore branch of Tai-wan Warm Current in the west side of the Kuroshio, and it makes a cyclonic meander, then flows north-eastward. The Kuroshio in the East China Sea is stronger, and flows northeastward. Its maximum hori-zontal velocity is 108.5 cm/s at the sea surface, which is located at the northern boundary, and it is106.1 cm/s at 30 m level, 102.2 cm/s at 75 m level and 85.1 cm/s at 200 m level, respectively, whichare all located at the southern boundary. Comparing the results of diagnostic calculation with those ofsemidiagnostic and prognostic calculations indicates that the horizontal velocity field agrees qualitatively,and there is a little difference between them in quantity. The comparison between the computed veloci-ties and the obeered velocities at the mooring station show that they agree each other.

  18. Kinetic energies to analyze the experimental auger electron spectra by density functional theory calculations

    Science.gov (United States)

    Endo, Kazunaka

    2016-02-01

    In the Auger electron spectra (AES) simulations, we define theoretical modified kinetic energies of AES in the density functional theory (DFT) calculations. The modified kinetic energies correspond to two final-state holes at the ground state and at the transition-state in DFT calculations, respectively. This method is applied to simulate Auger electron spectra (AES) of 2nd periodic atom (Li, Be, B, C, N, O, F)-involving substances (LiF, beryllium, boron, graphite, GaN, SiO2, PTFE) by deMon DFT calculations using the model molecules of the unit cell. Experimental KVV (valence band electrons can fill K-shell core holes or be emitted during KVV-type transitions) AES of the (Li, O) atoms in the substances agree considerably well with simulation of AES obtained with the maximum kinetic energies of the atoms, while, for AES of LiF, and PTFE substance, the experimental F KVV AES is almost in accordance with the spectra from the transitionstate kinetic energy calculations.

  19. Strain and Cohesive Energy of TiN Deposit on Al(001) Surface: Density Functional Calculation

    Science.gov (United States)

    Ren, Yuan; Liu, Xuejie

    2016-07-01

    To apply the high hardness of TiN film to soft and hard multilayer composite sheets, we constructed a new type of composite structural material with ultra-high strength. The strain of crystal and cohesive energy between the atoms in the eight structures of N atom, Ti atom, 2N2Ti island and TiN rock salt deposited on the Al(001) surface were calculated with the first-principle ultra-soft pseudopotential approach of the plane wave based on the density functional theory. The calculations of the cohesive energy showed that N atoms could be deposited in the face-centered-cubic vacancy position of the Al(001) surface and results in a cubic structure AlN surface. The TiN film could be deposited on the interface of β-AlN. The calculations of the strains showed that the strain in the TiN film deposited on the Al(001) surface was less than that in the 2N2Ti island deposited on the Al(001) surface. The diffusion behavior of interface atom N was investigated by a nudged elastic band method. Diffusion energy calculation showed that the N atom hardly diffused to the substrate Al layer.

  20. Four-component relativistic density functional theory calculations of NMR shielding tensors for paramagnetic systems.

    Science.gov (United States)

    Komorovsky, Stanislav; Repisky, Michal; Ruud, Kenneth; Malkina, Olga L; Malkin, Vladimir G

    2013-12-27

    A four-component relativistic method for the calculation of NMR shielding constants of paramagnetic doublet systems has been developed and implemented in the ReSpect program package. The method uses a Kramer unrestricted noncollinear formulation of density functional theory (DFT), providing the best DFT framework for property calculations of open-shell species. The evaluation of paramagnetic nuclear magnetic resonance (pNMR) tensors reduces to the calculation of electronic g tensors, hyperfine coupling tensors, and NMR shielding tensors. For all properties, modern four-component formulations were adopted. The use of both restricted kinetically and magnetically balanced basis sets along with gauge-including atomic orbitals ensures rapid basis-set convergence. These approaches are exact in the framework of the Dirac-Coulomb Hamiltonian, thus providing useful reference data for more approximate methods. Benchmark calculations on Ru(III) complexes demonstrate good performance of the method in reproducing experimental data and also its applicability to chemically relevant medium-sized systems. Decomposition of the temperature-dependent part of the pNMR tensor into the traditional contact and pseudocontact terms is proposed.

  1. Density functional calculations of multiphonon capture cross sections at defects in semiconductors

    Science.gov (United States)

    Barmparis, Georgios D.; Puzyrev, Yevgeniy S.; Zhang, X.-G.; Pantelides, Sokrates T.

    2014-03-01

    The theory of electron capture cross sections by multiphonon processes in semiconductors has a long and controversial history. Here we present a comprehensive theory and describe its implementation for realistic calculations. The Born-Oppenheimer and the Frank-Condon approximations are employed. The transition probability of an incoming electron is written as a product of an instantaneous electronic transition in the initial defect configuration and the line shape function (LSF) that describes the multiphonon processes that lead to lattice relaxation. The electronic matrix elements are calculated using the Projector Augmented Wave (PAW) method which yields the true wave functions while still employing a plane-wave basis. The LSF is calculated by employing a Monte Carlo method and the real phonon modes of the defect, calculated using density functional theory in the PAW scheme. Initial results of the capture cross section for a prototype system, namely a triply hydrogenated vacancy in Si are presented. The results are relevant for modeling device degradation by hot electron effects. This work is supported in part by the Samsung Advanced Institute of Technology (SAIT)'s Global Research Outreach (GRO) Program and by the LDRD program at ORNL.

  2. Calculation of eddy current losses and temperature rises at the stator end portion of hydro generators

    Energy Technology Data Exchange (ETDEWEB)

    Kunckel, S.; Klaus, G.; Liese, M.

    2003-04-01

    This paper deals with a calculation method of eddy current losses and temperature rises at the stator end teeth of hydro generators. It can be used for analysing and evaluating different design variants when optimising the stator core end portion. The calculation method simulates the three-dimensional local core end field, but uses only a two-dimensional calculation model. Amongst all the stator teeth it treats the tooth with the highest axial and radial magnetic flux impact. The paper presents a collection of calculation algorithms of the method and provides some results gained for two different stator core end designs. (Author)

  3. Modified Bean Model and FEM Method Combined for Persistent Current Calculation in Superconducting Coils

    CERN Document Server

    Völlinger, Christine; Russenschuck, Stephan

    2001-01-01

    Field variations in the LHC superconducting magnets, e. g. during the ramping of the magnets, induce magnetization currents in the superconducting material, the so-called persistent currents that do not decay but persist due to the lack of resistivity. This paper describes a semi-analytical hysteresis model for hard superconductors, which has been developed for the computation of the total field errors arising from persistent currents. Since the superconducting coil is surrounded by a ferromagnetic yoke structure, the persistent current model is combined with the finite element method (FEM), as the non-linear yoke can only be calculated numerically. The used finite element method is based on a reduced vector potential formulation that avoids the meshing of the coil while calculating the part of the field arising from the source currents by means of the Biot-Savart Law. The combination allows to determine persistent current induced field errors as function of the excitation and for arbitrarily shaped iron yoke...

  4. Ion Current Density Study of the NASA-300M and NASA-457Mv2 Hall Thrusters

    Science.gov (United States)

    Huang, Wensheng; Shastry, Rohit; Herman, Daniel A.; Soulas, George C.; Kamhawi, Hani

    2012-01-01

    NASA Glenn Research Center is developing a Hall thruster in the 15-50 kW range to support future NASA missions. As a part of the process, the performance and plume characteristics of the NASA-300M, a 20-kW Hall thruster, and the NASA-457Mv2, a 50-kW Hall thruster, were evaluated. The collected data will be used to improve the fidelity of the JPL modeling tool, Hall2De, which will then be used to aid the design of the 15-50 kW Hall thruster. This paper gives a detailed overview of the Faraday probe portion of the plume characterization study. The Faraday probe in this study is a near-field probe swept radially at many axial locations downstream of the thruster exit plane. Threshold-based integration limits with threshold values of 1/e, 1/e(sup 2), and 1/e(sup 3) times the local peak current density are tried for the purpose of ion current integration and divergence angle calculation. The NASA-300M is operated at 7 conditions and the NASA-457Mv2 at 14 conditions. These conditions span discharge voltages of 200 to 500 V and discharge power of 10 to 50 kW. The ion current density profiles of the near-field plume originating from the discharge channel are discovered to strongly resemble Gaussian distributions. A novel analysis approach involving a form of ray tracing is used to determine an effective point of origin for the near-field plume. In the process of performing this analysis, definitive evidence is discovered that showed the near-field plume is bending towards the thruster centerline.

  5. Eddy current loss calculation and thermal analysis of axial-flux permanent magnet couplers

    Directory of Open Access Journals (Sweden)

    Di Zheng

    2017-02-01

    Full Text Available A three-dimensional magnetic field analytical model of axial-flux permanent magnet couplers is presented to calculate the eddy current loss, and the prediction of the copper plate temperature under various loads is analyzed. The magnetic field distribution is calculated, and then the eddy current loss is obtained, with the magnetic field analytical model established in cylindrical coordinate. The influence of various loads on eddy current loss is analyzed. Furthermore, a thermal model of axial-flux permanent magnet couplers is established by taking the eddy current loss as the heat source, using the electromagnetic-thermal coupled method. With the help of the thermal model, the influence of various loads on copper plate temperature rise is also analyzed. The calculated results are compared with the results of finite element method and measurement. The comparison results confirm the validity of the magnetic field analytical model and thermal model.

  6. Fragment approach to constrained density functional theory calculations using Daubechies wavelets

    Energy Technology Data Exchange (ETDEWEB)

    Ratcliff, Laura E., E-mail: lratcliff@anl.gov [Argonne Leadership Computing Facility, Argonne National Laboratory, Lemont, Illinois 60439 (United States); Université de Grenoble Alpes, CEA, INAC-SP2M, L-Sim, F-38000 Grenoble (France); Genovese, Luigi; Mohr, Stephan; Deutsch, Thierry [Université de Grenoble Alpes, CEA, INAC-SP2M, L-Sim, F-38000 Grenoble (France)

    2015-06-21

    In a recent paper, we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions are optimized in situ and therefore adapted to the chemical properties of the molecular system. Thanks to the systematically controllable accuracy of the underlying basis set, this approach is able to provide an optimal contracted basis for a given system: accuracies for ground state energies and atomic forces are of the same quality as an uncontracted, cubic scaling approach. This basis set offers, by construction, a natural subset where the density matrix of the system can be projected. In this paper, we demonstrate the flexibility of this minimal basis formalism in providing a basis set that can be reused as-is, i.e., without reoptimization, for charge-constrained DFT calculations within a fragment approach. Support functions, represented in the underlying wavelet grid, of the template fragments are roto-translated with high numerical precision to the required positions and used as projectors for the charge weight function. We demonstrate the interest of this approach to express highly precise and efficient calculations for preparing diabatic states and for the computational setup of systems in complex environments.

  7. Electronic structure and optical properties of TbPO4: Experiment and density functional theory calculations

    Science.gov (United States)

    Khadraoui, Z.; Horchani-Naifer, K.; Ferhi, M.; Ferid, M.

    2015-09-01

    Single crystals of TbPO4 were grown by high temperature solid-state reaction and identified by means of X-ray diffraction, infrared and Raman spectroscopies analysis. The electronic properties of TbPO4 such as the energy band structures, density of states were carried out using density functional theory (DFT). We have employed the LDA+U functional to treat the exchange correlation potential by solving Kohn-Sham equation. The calculated total and partial density of states indicate that the top of valance band is mainly built upon O-2p states and the bottom of the conduction band mostly originates from Tb-5d states. The population analysis indicates that the P-O bond was mainly covalent and Tb-O bond was mainly ionic. The emission spectrum, color coordinates and decay curve were employed to reveal the luminescence properties of TbPO4. Moreover, the optical properties including the dielectric function, absorption spectrum, refractive index, extinction coefficient, reflectivity and energy-loss spectrum are investigated and analyzed. The results are discussed and compared with the available experimental data.

  8. The Effect of Ion Current Density on Target Etching in Radio Frequency-Magnetron Sputtering Process

    Institute of Scientific and Technical Information of China (English)

    王庆; 王永富; 巴德纯; 岳向吉

    2012-01-01

    The effect of ion current density of argon plasma on target sputtering in magnetron sputtering process was investigated. Using home-made ion probe with computer-based data acquisition system, the ion current density as functions of discharge power, gas pressure and positions was measured. A double-hump shape was found in ion current density curve after the analysis of the effects of power and pressure. The data demonstrate that ion current density increases with the increase in gas pressure in spite of slightly at the double-hump site, sharply at wave-trough and side positions. Simultaneously, the ion current density increases upon increase in power. Es- pecially, the ion current density steeply increases at the double-hump site. The highest energy of the secondary electrons arising from Larmor precession was found at the double-hump position, which results in high ion density. The target was etched seriously at the double-hump position due to the high ion density there. The data indicates that the increase in power can lead to a high sputtering speed rate.

  9. Comparison of SAR and induced current densities in adults and children exposed to electromagnetic fields from electronic article surveillance devices

    Science.gov (United States)

    Martínez-Búrdalo, M.; Sanchis, A.; Martín, A.; Villar, R.

    2010-02-01

    Electronic article surveillance (EAS) devices are widely used in most stores as anti-theft systems. In this work, the compliance with international guidelines in the human exposure to these devices is analysed by using the finite-difference time-domain (FDTD) method. Two sets of high resolution numerical phantoms of different size (REMCOM/Hershey and Virtual Family), simulating adult and child bodies, are exposed to a 10 MHz pass-by panel-type EAS consisting of two overlapping current-carrying coils. Two different relative positions between the EAS and the body (frontal and lateral exposures), which imply the exposure of different parts of the body at different distances, have been considered. In all cases, induced current densities in tissues of the central nervous system and specific absorption rates (SARs) are calculated to be compared with the limits from the guidelines. Results show that induced current densities are lower in the case of adult models as compared with those of children in both lateral and frontal exposures. Maximum SAR values calculated in lateral exposure are significantly lower than those calculated in frontal exposure, where the EAS-body distance is shorter. Nevertheless, in all studied cases, with an EAS driving current of 4 A rms, maximum induced current and SAR values are below basic restrictions.

  10. Current Issues in Finite-T Density-Functional Theory and Warm-Correlated Matter †

    Directory of Open Access Journals (Sweden)

    M. W. C. Dharma-wardana

    2016-03-01

    Full Text Available Finite-temperature density functional theory (DFT has become of topical interest, partly due to the increasing ability to create novel states of warm-correlated matter (WCM.Warm-dense matter (WDM, ultra-fast matter (UFM, and high-energy density matter (HEDM may all be regarded as subclasses of WCM. Strong electron-electron, ion-ion and electron-ion correlation effects and partial degeneracies are found in these systems where the electron temperature Te is comparable to the electron Fermi energy EF. Thus, many electrons are in continuum states which are partially occupied. The ion subsystem may be solid, liquid or plasma, with many states of ionization with ionic charge Zj. Quasi-equilibria with the ion temperature Ti ≠ Te are common. The ion subsystem in WCM can no longer be treated as a passive “external potential”, as is customary in T = 0 DFT dominated by solid-state theory or quantum chemistry. Many basic questions arise in trying to implement DFT for WCM. Hohenberg-Kohn-Mermin theory can be adapted for treating these systems if suitable finite-T exchange-correlation (XC functionals can be constructed. They are functionals of both the one-body electron density ne and the one-body ion densities ρj. Here, j counts many species of nuclei or charge states. A method of approximately but accurately mapping the quantum electrons to a classical Coulomb gas enables one to treat electron-ion systems entirely classically at any temperature and arbitrary spin polarization, using exchange-correlation effects calculated in situ, directly from the pair-distribution functions. This eliminates the need for any XC-functionals. This classical map has been used to calculate the equation of state of WDM systems, and construct a finite-T XC functional that is found to be in close agreement with recent quantum path-integral simulation data. In this review, current developments and concerns in finite-T DFT, especially in the context of non-relativistic warm

  11. A variational method for density functional theory calculations on metallic systems with thousands of atoms.

    Science.gov (United States)

    Ruiz-Serrano, Álvaro; Skylaris, Chris-Kriton

    2013-08-07

    A new method for finite-temperature density functional theory calculations which significantly increases the number of atoms that can be simulated in metallic systems is presented. A self-consistent, direct minimization technique is used to obtain the Helmholtz free energy of the electronic system, described in terms of a set of non-orthogonal, localized functions which are optimized in situ using a periodic-sinc basis set, equivalent to plane waves. Most parts of the calculation, including the demanding operation of building the Hamiltonian matrix, have a computational cost that scales linearly with the number of atoms in the system. Also, this approach ensures that the Hamiltonian matrix has a minimal size, which reduces the computational overhead due to diagonalization, a cubic-scaling operation that is still required. Large basis set accuracy is retained via the optimization of the localized functions. This method allows accurate simulations of entire metallic nanostructures, demonstrated with calculations on a supercell of bulk copper with 500 atoms and on gold nanoparticles with up to 2057 atoms.

  12. DENSITY-FUNCTIONAL CALCULATIONS FOR Ce, Th, AND Pu METALS AND ALLOYS

    Energy Technology Data Exchange (ETDEWEB)

    Landa, A; Soderlind, P

    2004-04-05

    The phase diagrams of Ce, Th, and Pu metals have been studied by means of density-functional theory (DFT). In addition to these metals, the phase stability of Ce-Th and Pu-Am alloys has been also investigated from first-principles calculations. Equation-of-state (EOS) for Ce, Th, and the Ce-Th alloys has been calculated up to 1 Mbar pressure in good comparison to experimental data. Present calculations shows that the Ce-Th alloys adopt a body-centeredtetragonal (bct) structure upon hydrostatic compression that is in excellent agreement with measurements. The ambient pressure phase diagram of Pu is shown to be very poorly described by traditional DFT but rather well modeled when including magnetic interactions. In particular, the anomalous {var_sigma} phase of Pu is shown to be stabilized by magnetic disorder at elevated temperatures. The Pu-Am system has also been studied in a similar fashion and it is shown that this system, for about 25% Am content, becomes antiferromagnetic below about 400 K that corroborate the recent discovery of a Curie-Weiss behavior in this system.

  13. A-centers and isovalent impurities in germanium: Density functional theory calculations

    Energy Technology Data Exchange (ETDEWEB)

    Chroneos, A., E-mail: alexander.chroneos@imperial.ac.uk [Department of Materials, Imperial College London, London SW7 2BP (United Kingdom); Department of Materials Science and Metallurgy, University of Cambridge, Cambridge CB2 3QZ (United Kingdom); Londos, C.A. [University of Athens, Solid State Physics Section, Panepistimiopolis Zografos, Athens 157 84 (Greece); Bracht, H. [Institute of Materials Physics, University of Muenster, Wilhelm-Klemm-Strasse 10, D-48149 Muenster (Germany)

    2011-03-25

    In the present study density functional theory calculations have been used to calculate the binding energies of clusters formed between lattice vacancies, oxygen and isovalent atoms in germanium. In particular we concentrated on the prediction of binding energies of A-centers or oxygen interstitials that are at nearest and next nearest neighbor sites to isovalent impurities (carbon, silicon and tin) in germanium. The A-center is an oxygen interstitial atom near a lattice vacancy and is an important impurity-defect pair in germanium. In germanium doped with carbon or silicon, we calculated that most of the binding energy of the cluster formed between A-centers and the carbon or silicon atoms is due to the interaction between the oxygen interstitial atom and the carbon or silicon atoms. For tin-doped germanium most of the binding energy is due to the interaction of the oversized tin atom and the lattice vacancy, which essentially provide space for tin to relax. The nearest neighbor carbon-oxygen interstitial and the silicon-oxygen interstitial pairs are significantly bound, whereas the tin-oxygen interstitial pairs are not. The results are discussed in view of analogous investigations in isovalently doped silicon.

  14. DENSITY-FUNCTIONAL CALCULATIONS FOR Ce, Th, AND Pu METALS AND ALLOYS

    Directory of Open Access Journals (Sweden)

    A.Landa

    2004-01-01

    Full Text Available The phase diagrams of Ce, Th, and Pu metals have been studied by means of density-functional theory (DFT. In addition to these metals, the phase stability of Ce-Th and Pu-Am alloys has been also investigated from first-principles calculations. Equation-of-state (EOS for Ce, Th, and the Ce-Th alloys has been calculated up to 1 Mbar pressure in good comparison to experimental data. Present calculations show that the Ce-Th alloys adopt a body-centered-tetragonal (bct structure upon hydrostatic compression which is in excellent agreement with measurements. The ambient pressure phase diagram of Pu is shown to be very poorly described by traditional DFT but rather well modelled when including magnetic interactions. In particular, the anomalous δ phase of Pu is shown to be stabilized by magnetic disorder at elevated temperatures. The Pu-Am system has also been studied in a similar fashion and it is shown that this system, for about 25% Am content, becomes antiferromagnetic below about 400 K which corroborates the recent discovery of a Curie-Weiss behavior in this system.

  15. Vortex-lattice pinning and critical current density in anisotropic high-temperature superconductors

    Science.gov (United States)

    Li, Yingxu; Li, Xiangyu; Kang, Guozheng; Gao, Yuanwen

    2016-10-01

    The anisotropy of critical current density is an impressive manifestation in the physics of high-temperature superconductors. We develop an analytical characterization of anisotropic flux-lattice pinning and critical current density in a system of random point defects. The effect of superconducting anisotropy on the pinning force and critical current density is formulated. The in-plane/out-of-plane anisotropy and microscopic characteristic lengths are incorporated in the field and angular dependence of the critical current density. This is helpful in understanding the physical essence of the scaling behavior in the experiments for critical current anisotropy. We discuss the role of strong and weak point defects in the anisotropic flux-lattice pinning. Relevance of the theory to the critical-state model is dictated as well.

  16. Morphological and optical properties of n-type porous silicon: effect of etching current density

    Indian Academy of Sciences (India)

    M DAS; D SARKAR

    2016-12-01

    Morphological and optical properties of porous silicon (PS) layer fabricated on n-type silicon wafer have been reported in the present article. Method of PS fabrication is by photo-assisted electrochemical etching with different etching current densities ($J$). Porosity and PS layer thickness, obtained by the gravimetric method, increase with increasing $J$. Pore morphology observed by FESEM shows the presence of randomly distributed pores with mostly spherical shape. Calculated pore size is also seen to increase with increasing value of $J$. XRD gives the characteristic amorphous peak of PS along with some peaks corresponding to crystalline silicon (c-Si). Calculated crystallite size shows decreasing trend with increasing $J$ value. The optical properties of these samples have been investigated by UV–visible reflectance, Raman spectroscopy and photoluminescence (PL) spectra. Reflectance measurement shows blue-shift of the spectrum with increased reflectivity for increasing $J$. Raman spectra show remarkable blue-shift with respect to the c-Si peak. PL spectra give the luminescence energy in the orange–red region of the visible spectrum and little change with variation of $J$.

  17. Development of a Current Fit Function for NbTi to be Used for Calculation of Persistent Current Induced Field Errors in the LHC Main Dipoles

    CERN Document Server

    Schwerg, N

    2006-01-01

    A new fit function for the critical current density of superconducting NbTi cables for the LHC main dipoles is presented. Existing fit functions usually show a good matching of the very low field range, but produce a current density which is significantly too small for the intermediate and high field range. Consequently the multipole range measured at cold is only partially reproduced and loops from current cycling do not match. The presented function is used as input for the field quality calculation of a complete magnet cross-section including arbitrary current cycling and all hysteresis effects. This way allows to trace a so-called finger-print of the cable combination used in the LHC main bending magnets. The finger-print pattern is a consequence of the differences of the measured superconductor magnetization of cables from different manufacturers. The simulation results have been compared with measurements at cold obtained from LHC main dipoles and a very good agreement for low and intermediate field val...

  18. Current density and conductivity through modified gravity in the graphene with defects

    CERN Document Server

    Sepehri, Alireza; Bamba, Kazuharu; Capozziello, Salvatore; Saridakis, Emmanuel N

    2016-01-01

    We propose a model describing the evolution of the free electron current density in graphene. Based on the concept of Mp-branes, we perform the analysis using the difference between curvatures of parallel and antiparallel spins. In such a framework an effective graviton emerges in the form of gauge field exchange between electrons. In a plain graphene system, the curvatures produced by both kinds of spins neutralize each other. However, in the presence of defects, the inequality between curvatures leads to the emergence of current density, modified gravity and conductivity. Depending on the type of the defects, the resulting current density can be negative or positive.

  19. Depairing current density through a low-angle grain boundary in a superconducting film

    Directory of Open Access Journals (Sweden)

    Feng Xue

    2016-05-01

    Full Text Available In this paper, the effect of a grain boundary (GB on the depairing current density of a high-temperature superconducting film is investigated. The modified effective free energy is proposed by considering the interaction of the superconducting condensate with the deformation of the superconductor due to the dislocations which constitute a grain boundary. After the elastic strain field of the dislocation is obtained, we analyzed the depress effect of the GB on the depairing current density of a superconducting film. The results are qualitatively agreement with the classic exponential relationship with the misorientation angles of the critical current density of high-temperature superconductors.

  20. Three dimensional diagnostic, semidiagnostic and prognostic calculations of current in the East China Sea in April of 1994

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Three dimensional diagnostic, semidiagnostic and prognostic models in the a-coordinate are used to compute the current in the Fast China Sea with wind and hydrographic data obtained from the investigation of ocean fluxes in the East China Sea during the cruise of April 1994. The computed results show that: the density and velocity fields and so on have been adjusted when time t≈ 23 d,i. e., the solution of semidiagnostic calculation has been obtained. The quasi-steady state solution also has been reached after about 60 d. Comparing the results of diagnostic calculation with those of semidiagnostic and prognostic calculations, it is found that they agree qualitatively For example, they all show that: (1) The Kuroshio flows along the shelf break of 200~ 1 000m isobaths; (2) In the southeastern part of the computational region there is a stronger counter-current with an anticyclonic eddy; (3) The volume transport through Section lPN is about 30 × 106m3/s and so on. However there are some quantitative differences between them. For example, (1) For the semidiagnostic results the Kuroshio current is stronger and clearer than that for diagnostic results and the Kuroshio width is more narrow than that for diagnostic results. This shows that the semidiagnostic calculation can better reflect the topography effect; (2) In most computed region the vertical component of velocity intensifies for semidiagnostic result, especially on the shelf break. Comparing the results of semidiagnostic calculation with those of prognostic calculation, they agree qualitatively, and also agree quantitatively in the middle of computed region.

  1. Analytical Method to Calculate the DC Link Current Stress in Voltage Source Converters

    DEFF Research Database (Denmark)

    Gohil, Ghanshyamsinh Vijaysinh; Bede, Lorand; Teodorescu, Remus;

    2014-01-01

    The dc-link capacitor is one of the critical components, which influences the lifetime of the whole voltage source converter unit. For reliable design, the operating temperature of the dc-link capacitor should be known, which is primarily determined by the ambient temperature and the rms value...... of the current flowing through the dc-link capacitor. A simple analytical method to calculate the rms value of the dc-link capacitor current is presented in this paper. The effect of the line current ripple on the rms value of the dc-link capacitor current is considered. This yields accurate results, especially...

  2. On Calculating the Current-Voltage Characteristic of Multi-Diode Models for Organic Solar Cells

    CERN Document Server

    Roberts, Ken

    2016-01-01

    We provide an alternative formulation of the exact calculation of the current-voltage characteristic of solar cells which have been modeled with a lumped parameters equivalent circuit with one or two diodes. Such models, for instance, are suitable for describing organic solar cells whose current-voltage characteristic curve has an inflection point, also known as an S-shaped anomaly. Our formulation avoids the risk of numerical overflow in the calculation. It is suitable for implementation in Fortran, C or on micro-controllers.

  3. SU-E-T-470: Importance of HU-Mass Density Calibration Technique in Proton Pencil Beam Dose Calculation

    Energy Technology Data Exchange (ETDEWEB)

    Penfold, S; Miller, A [University of Adelaide, Adelaide, SA (Australia)

    2015-06-15

    Purpose: Stoichiometric calibration of Hounsfield Units (HUs) for conversion to proton relative stopping powers (RStPs) is vital for accurate dose calculation in proton therapy. However proton dose distributions are not only dependent on RStP, but also on relative scattering power (RScP) of patient tissues. RScP is approximated from material density but a stoichiometric calibration of HU-density tables is commonly neglected. The purpose of this work was to quantify the difference in calculated dose of a commercial TPS when using HU-density tables based on tissue substitute materials and stoichiometric calibrated ICRU tissues. Methods: Two HU-density calibration tables were generated based on scans of the CIRS electron density phantom. The first table was based directly on measured HU and manufacturer quoted density of tissue substitute materials. The second was based on the same CT scan of the CIRS phantom followed by a stoichiometric calibration of ICRU44 tissue materials. The research version of Pinnacle{sup 3} proton therapy was used to compute dose in a patient CT data set utilizing both HU-density tables. Results: The two HU-density tables showed significant differences for bone tissues; the difference increasing with increasing HU. Differences in density calibration table translated to a difference in calculated RScP of −2.5% for ICRU skeletal muscle and 9.2% for ICRU femur. Dose-volume histogram analysis of a parallel opposed proton therapy prostate plan showed that the difference in calculated dose was negligible when using the two different HU-density calibration tables. Conclusion: The impact of HU-density calibration technique on proton therapy dose calculation was assessed. While differences were found in the calculated RScP of bony tissues, the difference in dose distribution for realistic treatment scenarios was found to be insignificant.

  4. Optimal catalyst curves: Connecting density functional theory calculations with industrial reactor design and catalyst selection

    DEFF Research Database (Denmark)

    Jacobsen, C.J.H.; Dahl, Søren; Boisen, A.

    2002-01-01

    For ammonia synthesis catalysts a volcano-type relationship has been found experimentally. We demonstrate that by combining density functional theory calculations with a microkinetic model the position of the maximum of the volcano curve is sensitive to the reaction conditions. The catalytic...... ammonia synthesis activity, to a first approximation, is a function only of the binding energy of nitrogen to the catalyst. Therefore, it is possible to evaluate which nitrogen binding energy is optimal under given reaction conditions. This leads to the concept of optimal catalyst curves, which illustrate...... the nitrogen binding energies of the optimal catalysts at different temperatures, pressures, and synthesis gas compositions. Using this concept together with the ability to prepare catalysts with desired binding energies it is possible to optimize the ammonia process. In this way a link between first...

  5. Large-scale all-electron density functional theory calculations using an enriched finite element basis

    CERN Document Server

    Kanungo, Bikash

    2016-01-01

    We present a computationally efficient approach to perform large-scale all-electron density functional theory calculations by enriching the classical finite element basis with compactly supported atom-centered numerical basis functions that are constructed from the solution of the Kohn-Sham (KS) problem for single atoms. We term these numerical basis functions as enrichment functions, and the resultant basis as the enriched finite element basis. The enrichment functions are compactly supported through the use of smooth cutoff functions, which enhances the conditioning and maintains the locality of the basis. The integrals involved in the evaluation of the discrete KS Hamiltonian and overlap matrix in the enriched finite element basis are computed using an adaptive quadrature grid based on the characteristics of enrichment functions. Further, we propose an efficient scheme to invert the overlap matrix by using a block-wise matrix inversion in conjunction with special reduced-order quadrature rules to transform...

  6. Electronic Transport in Monolayer Graphene with Extreme Physical Deformation: ab Initio Density Functional Calculation

    CERN Document Server

    Gao, Haiyuan; Li, Meijiao; Guo, Zhendong; Chen, Hongshen; Jin, Zhonghe; Yu, Bin

    2011-01-01

    Electronic transport properties of monolayer graphene with extreme physical bending up to 90o angle are studied using ab Initio first-principle calculations. The importance of key structural parameters including step height, curvature radius and bending angle are discussed how they modify the transport properties of the deformed graphene sheet comparing to the corresponding flat ones. The local density of state reveals that energy state modification caused by the physical bending is highly localized. It is observed that the transport properties of bent graphene with a wide range of geometrical configurations are insensitive to the structural deformation in the low-energy transmission spectra, even in the extreme case of bending. The results support that graphene, with its superb electromechanical robustness, could serve as a viable material platform in a spectrum of applications such as photovoltaics, flexible electronics, OLED, and 3D electronic chips.

  7. Density functional theory calculations on graphene/α-SiO2(0001) interface.

    Science.gov (United States)

    Ao, Zhimin; Jiang, Man; Wen, Zi; Li, Sean

    2012-02-28

    In this work, the graphene/α-SiO2(0001) interface is calculated using density functional theory. On the oxygen-terminated SiO2 surface, atomic structure reconstruction occurs at the graphene/SiO2 interface to eliminate the dangling bonds. The interface interaction is 77 meV/C atom, which indicates that van der Waals force dominates the interaction, but it is stronger than the force between the graphene layers in graphite. The distance between graphene and the SiO2 surface is 2.805 Å, which is smaller than the 3.4 Å interlayer distance of graphite. In addition, the SiO2 substrate induces p-type doping in graphene and opens a small gap of 0.13 eV at the Dirac point of graphene, which is desirable for electronic device applications.

  8. Experimental and calculated momentum densities for the complete valence orbitals of the antimicrobial agent diacetyl

    Institute of Scientific and Technical Information of China (English)

    Su Guo-Lin; Ren Xue-Guang; Zhang Shu-Feng; Ning Chuan-Gang; Zhou Hui; Li Bin; Li Gui-Qin; Deng Jing-Kang

    2005-01-01

    The first electronic structural study of the complete valence shell binding energy spectra of the antimicrobial agent diacetyl, encompassing both the outer and inner valence regions, is reported. The binding energy spectra as well as the individual orbital momentum profiles have been measured by using a high resolution (e, 2e) electron momentum spectrometer (EMS) at an impact energy of 1200eV plus the binding energy, and using symmetric noncoplanar kinematics.The experimental orbital electron momentum profiles are compared with self-consistent field (SCF) theoretical profiles calculated using the Hartree-Fock approximation and Density Functional theory predictions in the target Kohn-Sham approximation which includes some treatment of correlation via the exchange and correlation potentials with a range of basis sets. The pole strengths of the main ionization peaks from the inner valence orbitals are estimated.

  9. Atom probe tomography simulations and density functional theory calculations of bonding energies in Cu3Au

    KAUST Repository

    Boll, Torben

    2012-10-01

    In this article the Cu-Au binding energy in Cu3Au is determined by comparing experimental atom probe tomography (APT) results to simulations. The resulting bonding energy is supported by density functional theory calculations. The APT simulations are based on the Müller-Schottky equation, which is modified to include different atomic neighborhoods and their characteristic bonds. The local environment is considered up to the fifth next nearest neighbors. To compare the experimental with simulated APT data, the AtomVicinity algorithm, which provides statistical information about the positions of the neighboring atoms, is applied. The quality of this information is influenced by the field evaporation behavior of the different species, which is connected to the bonding energies. © Microscopy Society of America 2012.

  10. Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities

    Science.gov (United States)

    Andrade, Xavier; Botti, Silvana; Marques, Miguel A. L.; Rubio, Angel

    2007-05-01

    The authors present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency-dependent Sternheimer equation, within the formalism of time-dependent density functional theory, and allows the calculation of the response both in resonance and out of resonance. Furthermore, the excellent scaling with the number of atoms opens the way to the investigation of response properties of very large molecular systems. To demonstrate the capabilities of this method, they implemented it in a real-space (basis-set-free) code and applied it to benchmark molecules, namely, CO, H2O, and para-nitroaniline. Their results are in agreement with experimental and previous theoretical studies and fully validate their approach.

  11. Density functional theory calculations on alkali and the alkaline Ca atoms adsorbed on graphene monolayers

    Science.gov (United States)

    Dimakis, Nicholas; Valdez, Danielle; Flor, Fernando Antonio; Salgado, Andres; Adjibi, Kolade; Vargas, Sarah; Saenz, Justin

    2017-08-01

    The adsorption of the alkali Li, K, and Na and the alkaline Ca on graphene is studied using periodic density functional theory (DFT) under various adatom coverages. The charge transfers between the adatom and the graphene sheet and the almost unchanged densities-of-states spectra in the energy region near and below the Fermi level support an ionic bond pattern between the adatom and the graphene atoms. However, the presence of small orbital overlap between the metal and the nearest graphene atom is indicative of small covalent bonding. Van der Waals interactions are examined through a semiempirical correction in the DFT functional and by comparing adatom-graphene calculations between 3% and 1.4% adatom coverages. Optimized adatom-graphene geometries identify the preferred adatom sites, whereas the adatom-graphene strength is correlated with the adsorption energy and the adatom distance from the graphene plane. Calculated electronic properties and structural parameters are obtained using hybrid functionals and a generalized gradient approximation functional paired with basis sets of various sizes. We found that due to long range electrostatic forces between the alkali/alkaline adatoms and the graphene monolayer, the adatom-graphene structural and electronic properties could be well-described by specific DFT functionals paired with high-quality adatom basis sets. For Li, K, and Na adsorbed on graphene, increased adatom surface coverage weakens the adatom-graphene interaction. However, this statement does not apply for Ca adsorbed on graphene. In this case, the Ca adsorption strength, which is stronger at higher coverages, is opposite to increases in the Ca-4s orbital population.

  12. A Galvanostatic Modeling for Preparation of Electrodeposited Nanocrystalline Coatings by Control of Current Density

    Institute of Scientific and Technical Information of China (English)

    Ali Mohammad Rashidi

    2012-01-01

    The correlation between the grain size of electrodeposited coatings and the current densities was modeled by considering galvanostatic conditions. In order to test the model by experimental results, nanocrystalline (NC) nickel samples were deposited at different current densities using a Watts bath. The grain size of the deposits was evaluated by X-ray diffraction (XRD) technique. Model predictions were validated by finding a curve being the best-fit to the experimental results which were gathered from literature for different NC coatings in addition to those data measured in this research for NC nickel coatings. According to our model, the variation of grain size with the reciprocal of the current density follows a power law. A good agreement between the experimental results and model predictions was observed which indicated that the derived analytical model is applicable for producting the nanocrystalline electrodeposits with the desired grain size by controling current density.

  13. Flux quantum tunneling effect and its influence on the experimental critical current density

    Institute of Scientific and Technical Information of China (English)

    闻海虎; 赵忠贤; GriessenR.

    1995-01-01

    By using magnetic sweeping method, the temperature and magnetic field dependencies of the experimental current density and the normalized relaxation rate have been obtained. The true critical current density corresponding to the zero activation energy has been carried out based on the collective-pinning and the thermally-activated flux motion models, and therefore the influences of the quantum tunneling effect and the thermal activation effect on the experimental critical current density are distinguished. It is found that, with temperature lower than 10 K, the relaxation rate will not drop to zero when T approaches zero K because of the occurrence of the flux quantum tunneling. This additional flux motion further reduces the experimental critical current density j making it saturated with lowering temperature.

  14. Charge Exchange Effect on Space-Charge-Limited Current Densities in Ion Diode

    Institute of Scientific and Technical Information of China (English)

    石磊

    2002-01-01

    The article theoretically studied the charge-exchange effects on space charge limited electron and ion current densities of non-relativistic one-dimensional slab ion diode, and compared with those of without charge exchange.

  15. Anodic Oxidation of Carbon Steel at High Current Densities and Investigation of Its Corrosion Behavior

    Science.gov (United States)

    Fattah-Alhosseini, Arash; Khan, Hamid Yazdani

    2017-02-01

    This work aims at studying the influence of high current densities on the anodization of carbon steel. Anodic protective coatings were prepared on carbon steel at current densities of 100, 125, and 150 A/dm2 followed by a final heat treatment. Coatings microstructures and morphologies were analyzed using X-ray diffraction (XRD) and scanning electron microscope (SEM). The corrosion resistance of the uncoated carbon steel substrate and the anodic coatings were evaluated in 3.5 wt pct NaCl solution through electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization measurements. The results showed that the anodic oxide coatings which were prepared at higher current densities had thicker coatings as a result of a higher anodic forming voltage. Therefore, the anodized coatings showed better anti-corrosion properties compared to those obtained at lower current densities and the base metal.

  16. Fresh water-salt water density currents, a major cause of siltation in estuaries

    National Research Council Canada - National Science Library

    Schultz, E.A; Simmons, H.B

    1957-01-01

    ... the effects of changing the upland discharge into estuaries, rivers, and harbours where the fresh water-salt water density currents are present in some degree, and in some cases are the major cause of siltation; and 4...

  17. DGDFT: A Massively Parallel Method for Large Scale Density Functional Theory Calculations

    CERN Document Server

    Hu, Wei; Yang, Chao

    2015-01-01

    We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) [J. Comput. Phys. 2012, 231, 2140] method, for efficient large-scale Kohn-Sham DFT based electronic structure calculations. The DGDFT method uses adaptive local basis (ALB) functions generated on-the-fly during the self-consistent field (SCF) iteration to represent the solution to the Kohn-Sham equations. The use of the ALB set provides a systematic way to improve the accuracy of the approximation. It minimizes the number of degrees of freedom required to represent the solution to the Kohn-Sham problem for a desired level of accuracy. In particular, DGDFT can reach the planewave accuracy with far fewer numbers of degrees of freedom. By using the pole expansion and selected inversion (PEXSI) technique to compute electron density, energy and atomic forces, we can make the computational complexity of DGDFT scale at most quadratically with respect to the number of electrons for both i...

  18. DGDFT: A massively parallel method for large scale density functional theory calculations

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Wei, E-mail: whu@lbl.gov; Yang, Chao, E-mail: cyang@lbl.gov [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Lin, Lin, E-mail: linlin@math.berkeley.edu [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Department of Mathematics, University of California, Berkeley, California 94720 (United States)

    2015-09-28

    We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) method, for efficient large-scale Kohn-Sham DFT based electronic structure calculations. The DGDFT method uses adaptive local basis (ALB) functions generated on-the-fly during the self-consistent field iteration to represent the solution to the Kohn-Sham equations. The use of the ALB set provides a systematic way to improve the accuracy of the approximation. By using the pole expansion and selected inversion technique to compute electron density, energy, and atomic forces, we can make the computational complexity of DGDFT scale at most quadratically with respect to the number of electrons for both insulating and metallic systems. We show that for the two-dimensional (2D) phosphorene systems studied here, using 37 basis functions per atom allows us to reach an accuracy level of 1.3 × 10{sup −4} Hartree/atom in terms of the error of energy and 6.2 × 10{sup −4} Hartree/bohr in terms of the error of atomic force, respectively. DGDFT can achieve 80% parallel efficiency on 128,000 high performance computing cores when it is used to study the electronic structure of 2D phosphorene systems with 3500-14 000 atoms. This high parallel efficiency results from a two-level parallelization scheme that we will describe in detail.

  19. Prediction of structural and mechanical properties of atom-decorated porous graphene via density functional calculations

    Science.gov (United States)

    Ansari, Reza; Ajori, Shahram; Malakpour, Sina

    2016-04-01

    The considerable demand for novel materials with specific properties has motivated the researchers to synthesize supramolecular nanostructures through different methods. Porous graphene is the first two-dimensional hydrocarbon synthesized quite recently. This investigation is aimed at studying the mechanical properties of atom-decorated (functionalized) porous graphene by employing density functional theory (DFT) calculation within both local density approximations (LDA) and generalized gradient approximations (GGA). The atoms are selected from period 3 of periodic table as well as Li and O atom from period 2. The results reveal that metallic atoms and noble gases are adsorbed physically on porous graphene and nonmetallic ones form chemical bonds with carbon atom in porous graphene structure. Also, it is shown that, in general, atom decoration reduces the values of mechanical properties such as Young's, bulk and shear moduli as well as Poisson's ratio, and this reduction is more considerable in the case of nonmetallic atoms (chemical adsorption), especially oxygen atoms, as compared to metallic atoms and noble gases (physical adsorption).

  20. Switching current density reduction in perpendicular magnetic anisotropy spin transfer torque magnetic tunneling junctions

    Energy Technology Data Exchange (ETDEWEB)

    You, Chun-Yeol [Department of Physics, Inha University, Incheon 402-751 (Korea, Republic of)

    2014-01-28

    We investigate the switching current density reduction of perpendicular magnetic anisotropy spin transfer torque magnetic tunneling junctions using micromagnetic simulations. We find that the switching current density can be reduced with elongated lateral shapes of the magnetic tunnel junctions, and additional reduction can be achieved by using a noncollinear polarizer layer. The reduction is closely related to the details of spin configurations during switching processes with the additional in-plane anisotropy.

  1. Broken-Symmetry Unrestricted Hybrid Density Functional Calculations on Nickel Dimer and Nickel Hydride

    CERN Document Server

    Diaconu, C V; Doll, J D; Freeman, D L; Diaconu, Cristian V.; Cho, Art E.; Freeman, David L.

    2004-01-01

    In the present work we investigate the adequacy of broken-symmetry (BS) unrestricted (U) density functional theory (DFT) for constructing the potential energy curve of nickel dimer and nickel hydride, as model for larger bare and hydrogenated nickel cluster calculations. We use three hybrid functionals: B3LYP, Becke98, and FSLYP (50% Hartree-Fock and 50% Slater exchange and LYP correlation functional) with two basis sets: all-electron (AE) Wachters+f basis set and Stuttgart RSC effective core potential (ECP) and basis set. We find that, overall, B3LYP functional with Wachters+f AE basis set performs best, with only 1.3% root-mean-square (RMS) deviation from experiment, followed by Becke98/AE and B3LYP/ECP, with RMS deviation from experimental value of 2.5% and 2.7%, respectively. We also find that for Ni dimer, the spin-projection for the broken-symmetry unrestricted singlet states changes the ordering of the states, but the splittings are less than 10 meV. All our calculations predict a (delta)(delta)-hole g...

  2. Exchange and crystal field in Sm-based magnets. II. Phenomenological analysis and density functional calculations

    Science.gov (United States)

    Kuz'Min, Michael D.; Steinbeck, Lutz; Richter, Manuel

    2002-02-01

    A technique of determining the exchange field Bex on the 4f shell of Sm atoms in Sm-based magnets is proposed. It makes use of the 4f intermultiplet transition in Sm, observed in inelastic neutron scattering (INS) experiments. The method is used to analyze previously published data for a number of Sm-Fe and Sm-Co intermetallics, for all of which Bex is determined. Additional information on intramultiplet transitions in SmCo5 and Sm2Co17 makes it possible to obtain more accurate Bex values as well as to estimate the leading crystal field parameter (CFP) A02 for these compounds. For the same systems an independent determination of A02 is carried out using published magnetization curves and the Bex values found from the INS spectra. The two ``experimental'' values of A02 (INS and magnetization) agree well. For comparison, theoretical Sm-Co exchange fields and CFP for SmCo5 and Sm2Co17 are obtained from full-potential density-functional calculations. The theoretical A02 are shifted toward more negative values with respect to their experimental counterparts by a few millielectronvolts. The calculated Sm-Co exchange fields are in fair agreement with the experimentally determined values of the total exchange field on Sm, Bex, the weak Sm-Sm exchange interaction being accountable for the remaining small discrepancies.

  3. Critical comparison of electrode models in density functional theory based quantum transport calculations.

    Science.gov (United States)

    Jacob, D; Palacios, J J

    2011-01-28

    We study the performance of two different electrode models in quantum transport calculations based on density functional theory: parametrized Bethe lattices and quasi-one-dimensional wires or nanowires. A detailed account of implementation details in both the cases is given. From the systematic study of nanocontacts made of representative metallic elements, we can conclude that the parametrized electrode models represent an excellent compromise between computational cost and electronic structure definition as long as the aim is to compare with experiments where the precise atomic structure of the electrodes is not relevant or defined with precision. The results obtained using parametrized Bethe lattices are essentially similar to the ones obtained with quasi-one-dimensional electrodes for large enough cross-sections of these, adding a natural smearing to the transmission curves that mimics the true nature of polycrystalline electrodes. The latter are more demanding from the computational point of view, but present the advantage of expanding the range of applicability of transport calculations to situations where the electrodes have a well-defined atomic structure, as is the case for carbon nanotubes, graphene nanoribbons, or semiconducting nanowires. All the analysis is done with the help of codes developed by the authors which can be found in the quantum transport toolbox ALACANT and are publicly available.

  4. Insight into carbon formation from acetic acid decomposition over Pd(100) via density functional theory calculations

    Science.gov (United States)

    Yu, Yingzhe; Sun, Xuanyu; Zhang, Minhua

    2017-10-01

    The mechanism of carbon deposition in acetic acid/palladium system is of great research significance in the catalytic field. In order to illustrate the plausible carbon formation routes, a systematic survey on the stepwise decomposition from adsorbed acetic acid to atomic carbon on Pd(100) was conducted via density functional theory calculations. A complex reaction network including Osbnd H bond scission reaction and various Csbnd H and Csbnd C bond scission reactions was built and the relevant structural and energetic properties were calculated. The results show that Osbnd H bond breaking is very possible for CH3COOH, that Csbnd C bond breaking is always more favorable than Csbnd H bond breaking for CHxCOO (x = 1-3), and the dehydrogenation of CHx (x = 1-3) is more likely to proceed than most of other reactions. The most possible pathway for the formation of carbon monomer was proposed based on the analysis of the reaction network and it features the decarbonation of CH3COO to CH3 as the rate-limiting step.

  5. Effects of d-electrons in pseudopotential screened-exchange density functional calculations

    Science.gov (United States)

    Lee, Byounghak; Wang, Lin-Wang; Canning, Andrew

    2008-06-01

    We report a theoretical study on the role of shallow d states in the screened-exchange local density approximation (sX-LDA) band structure of binary semiconductor systems. We found that inaccurate pseudo-wave functions can lead to (1) an overestimation of the screened-exchange interaction between the localized d states and the delocalized higher energy s and p states, and (2) an underestimation of the screened-exchange interaction between the d states. The resulting sX-LDA band structures have substantially smaller band gaps compared with experiments. We correct the pseudo-wave functions of d states by including the semicore s and p states of the same shell in the valence states. The correction of pseudo-wave functions yields band gaps and d-state binding energies in good agreement with experiments and the full potential linearized augmented plane wave sX-LDA calculations. Compared with the quasiparticle GW method, our sX-LDA results shows not only similar quality on the band gaps but also much better d-state binding energies. Combined with its capability of ground-state structure calculation, the sX-LDA is expected to be a valuable theoretical tool for the II-VI and III-V (especially the III-N) bulk semiconductors and nanostructure studies.

  6. Accurate density functional calculations on frequency-dependent hyperpolarizabilities of small molecules

    Science.gov (United States)

    van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J.

    1998-12-01

    In this paper we present time-dependent density functional calculations on frequency-dependent first (β) and second (γ) hyperpolarizabilities for the set of small molecules, N2, CO2, CS2, C2H4, NH3, CO, HF, H2O, and CH4, and compare them to Hartree-Fock and correlated ab initio calculations, as well as to experimental results. Both the static hyperpolarizabilities and the frequency dispersion are studied. Three approximations to the exchange-correlation (xc) potential are used: the widely used Local Density Approximation (LDA), the Becke-Lee-Yang-Parr (BLYP) Generalized Gradient Approximation (GGA), as well as the asymptotically correct Van Leeuwen-Baerends (LB94) potential. For the functional derivatives of the xc potential the Adiabatic Local Density Approximation (ALDA) is used. We have attempted to estimate the intrinsic quality of these methods by using large basis sets, augmented with several diffuse functions, yielding good agreement with recent numerical static LDA results. Contrary to claims which have appeared in the literature on the basis of smaller studies involving basis sets of lesser quality, we find that the static LDA results for β and γ are severely overestimated, and do not improve upon the (underestimated) Hartree-Fock results. No improvement is provided by the BLYP potential which suffers from the same incorrect asymptotic behavior as the LDA potential. The results are however clearly improved upon by the LB94 potential, which leads to underestimated results, slightly improving the Hartree-Fock results. The LDA and BLYP potentials overestimate the frequency dependence as well, which is once again improved by the LB94 potential. Future improvements are expected to come from improved models for asymptotically correct exchange-correlation potentials. Apart from the LB94 potential used in this work, several other asymptotically correct potentials have recently been suggested in the literature and can also be expected to improve considerably

  7. Influence of current density on microstructure of pulse electrodeposited tin coatings

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, Ashutosh; Bhattacharya, Sumit; Sen, Ranjan; Reddy, B.S.B. [Department of Metallurgical and Materials Engineering, Indian Institute of Technology-Kharagpur, Kharagpur-721302 (India); Fecht, H.-J. [Institut fuer Mikro- und Nanomaterialien, Universitaet Ulm, D-89081 Ulm (Germany); Das, Karabi, E-mail: karabi@metal.iitkgp.ernet.in [Department of Metallurgical and Materials Engineering, Indian Institute of Technology-Kharagpur, Kharagpur-721302 (India); Das, Siddhartha [Department of Metallurgical and Materials Engineering, Indian Institute of Technology-Kharagpur, Kharagpur-721302 (India)

    2012-06-15

    Pulse electrodeposited tin coatings on copper substrate have been synthesized from an aqueous solution containing sodium stannate (Na{sub 2}SnO{sub 3}.3H{sub 2}O) and sodium hydroxide (NaOH). The effect of current density on surface morphology of the deposits has been investigated. As deposited coatings are characterized by X-ray diffraction, scanning electron microscopy, electron backscatter diffraction, and line profile analysis. The X-ray diffraction analysis shows that the deposits consist of tetragonal ({beta}-Sn) structure with microcrystalline grains. The deposits plated at lower current density exhibit (110) texture which decreases with increasing current densities. The effects of current density on Cu-Sn diffusion and whisker growth of the electrodeposited tin coatings are also reported here. - Highlights: Black-Right-Pointing-Pointer Pulse electrodeposition of Sn from aqueous alkaline solution without adding any organic additive. Black-Right-Pointing-Pointer Effect of current density on morphology and whisker growth in tin coatings aged for 1 year. Black-Right-Pointing-Pointer Solution bath is stable and can be operated over a wide range of current density.

  8. Experimental study of the velocity of density currents in convergent and divergent channels

    Institute of Scientific and Technical Information of China (English)

    Hasan Torabi POUDEH; Samad EMAMGHOLIZADEH; Manoocher Fathi-MOGHADAM

    2014-01-01

    The head velocity of the density current in the convergent and divergent channel is a key parameter for evaluating the extent to which suspended material travels, and for determining the type and distribution of sediment in the water body. This study experimentally evaluated the effects of the reach degree of convergence and divergence on the head velocity of the density current. Experiments were conducted in the flume with 6.0 m long, 0.72 m width and 0.6 m height. The head velocity was measured at three convergent degrees (-8o;-12o;-26o), at three divergent degrees (8o; 12o; 26o) and two slopes (0.009, 0.016) for various discharges. The measured head velocity of the density current is compared with the head velocity of the density current in the constant cross section channel. Based on non-dimensional and statistical analysis, relations as linear multiple regression are offered for predicting head velocity of the density current in the convergent, divergent and constant cross section channel. Also the results of this research show that for the same slope and discharge, the head velocity of the density current in the convergent and divergent channel are greater and less than the head velocity of the constant cross section, respectively.

  9. Application of density functional theory calculations to the statistical mechanics of normal and anomalous melting

    Science.gov (United States)

    Rudin, Sven P.; Bock, Nicolas; Wallace, Duane C.

    2014-11-01

    Density functional theory (DFT) calculations reliably aid in understanding the relative stability of different crystal phases as functions of pressure and temperature. Our purpose here is to employ DFT to analyze the character of the melting process, with an emphasis on comparing normal and anomalous melting. The normal-anomalous distinction is the absence or presence, respectively, of a significant electronic structure change between crystal and liquid. We study the normal melters Na and Cu, which are metallic in both phases, and the anomalous melter Ga, which has a partially covalent crystal and a nearly free-electron liquid. We calculate free energies from lattice dynamics for the crystal and from vibration-transit (V-T) theory for the liquid, where the liquid formulation is similar to that of the crystal but has an additional term representing the diffusive transits. Internal energies U and entropies S calculated for both phases of Na and Cu were previously shown to be in good agreement with experiment; here we find the same agreement for Ga. The dominant theoretical terms in the melting Δ U and Δ S are the structural potential energy, the vibrational entropy, and the purely liquid transit terms in both U and S . The melting changes in structural energy and vibrational entropy are much larger in Ga than in Na and Cu. This behavior arises from the change in electronic structure in Ga, and is the identifying characteristic of anomalous melting. We interpret our DFT results in terms of the physical effects of the relatively few covalent bonds in the otherwise metallic Ga crystal.

  10. AVERAGE GEOMETRICAL FEATURES OF THE ELECTRON WAVE PACKAGES DISTRIBUTION IN METALLIC CONDUCTORS WITH PULSED AXIAL CURRENT OF HIGH DENSITY

    Directory of Open Access Journals (Sweden)

    M. I. Baranov

    2016-11-01

    Full Text Available Purpose. Calculation and experimental determination of average geometrical features of distributing of macroscopic electron wave packages (EWP in round cylindrical metallic conductors with the pulsed axial current of high density. Methodology. Theoretical bases of the electrical engineering, bases of atomic and quantum physics, electrophysics bases of technique of high voltage and high pulsed currents. Results. The results of the conducted calculation and experimental researches are resulted on close determination of average geometrical features of distribution of longitudinal and radial EWP of macroscopic sizes in the indicated conductors. These descriptions are included by the average widths of «hot» and «cold» longitudinal and radial areas of conductor, and also average steps of division into the periods of similar areas. Results of the executed calculations and high temperature experiments for average geometrical features of longitudinal EWP in the zincked steel wire of diameter of 1.6 mm and length of 320 mm with the aperiodic impulse of current of temporal form 9 ms/160 ms and by amplitude 745 A coincide within the limits of 19 %. Originality. First with the use of methods of atomic and quantum physics the features of the stochastic distributing and mean values of basic geometrical sizes are analysed macroscopic longitudinal and radial EWP in round cylindrical metallic conductors with the pulsed axial current of high density. Practical value. Drawing on the got results in practice will allow more reliably to forecast geometrical sizes and places of localization of arising up in the probed metallic conductors with pulsed axial current of high density longitudinal and radial EWP.

  11. Numerical Simulation of Current Density Distribution in Keyhole Double-Sided Arc Welding

    Institute of Scientific and Technical Information of China (English)

    Junsheng SUN; Chuansong WU; Min ZHANG; Houxiao WANG

    2004-01-01

    In the double-sided arc welding system (DSAW) composing of PAW+TIG arcs, the PAW arc is guided by the TIG arc so that the current mostly flows through the direction of the workpiece thickness and the penetration is greatly improved. To analyze the current density distribution in DSAW is beneficial to understanding of this process.Considering all kinds of dynamic factors acting on the weldpool, this paper discusses firstly the surface deformation of the weldpool and the keyhole formation in PAW+TIG DSAW process on the basis of the magnetohydrodynamic theory and variation principles. Hence, a model of the current density distribution is developed. Through numerical simulation, the current density distribution in PAW+TIG DSAW process is quantitatively analyzed. It shows that the minimal radius of keyhole formed in PAW+TIG DSAW process is 0.5 mm and 89.5 percent of current flows through the keyhole.

  12. Interaction of pyroclastic density currents with human settlements: Evidence from ancient Pompeii

    Science.gov (United States)

    Gurioli, Lucia; Pareschi, M. Teresa; Zanella, Elena; Lanza, Roberto; Deluca, Enrico; Bisson, Marina

    2005-06-01

    Integrating field observations and rock-magnetic measurements, we report how a turbulent pyroclastic density current interacted with and moved through an urban area. The data are from the most energetic, turbulent pyroclastic density current of the A.D. 79 eruption of Vesuvius, Italy, which partially destroyed the Roman city of Pompeii. Our results show that the urban fabric was able to divide the lower portion of the current into several streams that followed the city walls and the intracity roads. Vortices, revealed by upstream particle orientations and decreases in deposit temperature, formed downflow of obstacles or inside cavities. Although these perturbations affected only the lower part of the current and were localized, they could represent, in certain cases, cooler zones within which chances of human survival are increased. Our integrated field data for pyroclastic density current temperature and flow direction, collected for the first time across an urban environment, enable verification of coupled thermodynamic numerical models and their hazard simulation abilities.

  13. 4-Arylflavan-3-ols as Proanthocyanidin Models: Absolute Configuration via Density Functional Calculation of Electronic Circular Dichroism

    Science.gov (United States)

    Density functional theory/B3LYP has been employed to optimize the conformations of selected 4-arylflavan-3-ols and their phenolic methyl ether 3-O-acetates. The electronic circular dichroism spectra of the major conformers have been calculated using time-dependent density functional theory to valida...

  14. A carbon nanotube field emission cathode with high current density and long-term stability

    Science.gov (United States)

    Calderón-Colón, Xiomara; Geng, Huaizhi; Gao, Bo; An, Lei; Cao, Guohua; Zhou, Otto

    2009-08-01

    Carbon nanotube (CNT) field emitters are now being evaluated for a wide range of vacuum electronic applications. However, problems including short lifetime at high current density, instability under high voltage, poor emission uniformity, and pixel-to-pixel inconsistency are still major obstacles for device applications. We developed an electrophoretic process to fabricate composite CNT films with controlled nanotube orientation and surface density, and enhanced adhesion. The cathodes have significantly enhanced macroscopic field emission current density and long-term stability under high operating voltages. The application of this CNT electron source for high-resolution x-ray imaging is demonstrated.

  15. Temperature calculations of heat loads in rotating target wheels exposed to high beam currents.

    Energy Technology Data Exchange (ETDEWEB)

    Greene, J. P.; Gabor, R.; Neubauer, J.

    2000-11-29

    In heavy-ion physics, high beam currents can eventually melt or destroy the target. Tightly focused beams on stationary targets of modest melting point will exhibit short lifetimes. Defocused or wobbled beams are employed to enhance target survival. Rotating targets using large diameter wheels can help overcome target melting and allow for higher beam currents to be used in experiments. The purpose of the calculations in this work is to try and predict the safe maximum beam currents which produce heat loads below the melting point of the target material.

  16. Model inverse calculation of current distributions in the cross-section of a superconducting cable

    Energy Technology Data Exchange (ETDEWEB)

    Usak, P. [Institute of Electrical Engineering, Department of Electrodynamics of Superconductors, Slovak Academy of Sciences, Bratislava (Slovakia)]. E-mail: elekusak@savba.sk; Sastry, P.V.P.S.S. [Center for Advanced Power Systems, Florida State University, Tallahassee, FL 32310 (United States); Schwartz, J. [Center for Advanced Power Systems, Florida State University, Tallahassee, FL 32310 (United States); National High Magnetic Field Laboratory, Florida State University, Tallahassee, FL 32310 (United States); Department of Mechanical Engineering, FAMU-FSU College of Engineering, Tallahassee, FL 32310 (United States)

    2006-02-01

    The solution of an inverse problem for magnetic field mapping, and the related current distribution in the cross-section of a superconducting cable are generally not unique. Nevertheless, for many natural configurations of a transport current distribution in the cross-section of a superconducting cable, the resulting magnetic field can be used for the reconstruction of a current distribution even in the presence of noise to a degree. We show it using several examples. To perform the inverse calculation, the Tichonov method of regularization was successfully applied. The approach was applied for superconducting cables, but its application is general.

  17. A NEW METHOD TO CALCULATE COMPENSATION CURRENT IN PARALLEL ACTIVE POWER FILTER

    Directory of Open Access Journals (Sweden)

    Ahmet ALTINTAŞ

    2004-03-01

    Full Text Available Nowadays, active power filter plays an important role in reducing harmonic current and reactive power in power lines. The reliability and effectiveness of an active power filter depends basically on three characteristics. These are the modulation method, the design characteristics of the PWM modulator and the method implemented to generate compensation current. For the last one, there are many proposed methods. Most of them complicated and hence difficult to implement and adjust. In this study, a new method to calculate compensation current is improved and tested in single-phase parallel active power filter controlled by microcontroller. Experimental and simulation results are presented in the paper.

  18. Current density imaging using directly measured harmonic Bz data in MREIT.

    Science.gov (United States)

    Park, Chunjae; Kwon, Oh In

    2013-01-01

    Magnetic resonance electrical impedance tomography (MREIT) measures magnetic flux density signals through the use of a magnetic resonance imaging (MRI) in order to visualize the internal conductivity and/or current density. Understanding the reconstruction procedure for the internal current density, we directly measure the second derivative of Bz data from the measured k-space data, from which we can avoid a tedious phase unwrapping to obtain the phase signal of Bz . We determine optimal weighting factors to combine the derivatives of magnetic flux density data, [Symbol: see text](2) Bz , measured using the multi-echo train. The proposed method reconstructs the internal current density using the relationships between the induced internal current and the measured [Symbol: see text](2) Bz data. Results from a phantom experiment demonstrate that the proposed method reduces the scanning time and provides the internal current density, while suppressing the background field inhomogeneity. To implement the real experiment, we use a phantom with a saline solution including a balloon, which excludes other artifacts by any concentration gradient in the phantom.

  19. On the Damper Cage Bar´s Currents Calculation Forsalient Pole Large Synchronous Machina

    Directory of Open Access Journals (Sweden)

    Liliana Vicol

    2008-01-01

    Full Text Available The damper cage bars’ currents occur only when the synchronous machine operates in a dynamic regime and its rotor speed differs from the stator field speed. Basically there are two ways of calculating the damper cage currents, by using the machine equivalent circuit or by employing a 2D or 3D finite element method (FEM analysis. In this paper are discussedtwo methods to calculate the damper cage currents, one based on a coupled field-circuit approach when all the machine dimensions and winding should be known and another based on DC-decay tests conducted with the rotor on d, respectively q axis when all the transient parameters and time constants are obtained. Both methods are quite simple and offer an acceptable accuracy.

  20. An adaptive finite element approach to modelling sediment laden density currents

    Science.gov (United States)

    Parkinson, S.; Hill, J.; Allison, P. A.; Piggott, M. D.

    2012-04-01

    Modelling sediment-laden density currents at real-world scales is a challenging task. Here we present Fluidity, which uses dynamic adaptive re-meshing to reduce computational costs whilst maintaining sufficient resolution where and when it is required. This allows small-scale processes to be captured in large scale simulations. Density currents, also known as gravity or buoyancy currents, occur wherever two fluids with different densities meet. They can occur at scales of up to hundred kilometres in the ocean when continental shelves collapse. This process releases large quantities of sediment into the ocean which increase the bulk density of the fluid to form a density current. These currents can carry sediment hundreds of kilometres, at speeds of up to a hundred kilometres per hour, over the sea bed. They can be tsunamigenic and they have the potential to cause significant damage to submarine infrastructure, such as submarine telecommunications cables or oil and gas infrastructure. They are also a key process for movement of organic material into the depths of the ocean. Due to this, they play an important role in the global carbon cycle on the Earth, forming a significant component of the stratigraphic record, and their deposits can form useful sources of important hydrocarbons. Modelling large scale sediment laden density currents is a very challenging problem. Particles within the current are suspended by turbulence that occurs at length scales that are several orders of magnitude smaller than the size of the current. Models that resolve the vertical structure of the flow require a very large, highly resolved mesh, and substantial computing power to solve. Here, we verify our adaptive model by comparison with a set of laboratory experiments by Gladstone et al. [1998] on the propagation and sediment deposition of bidisperse gravity currents. Comparisons are also made with fixed mesh solutions, and it is shown that accuracy can be maintained with fewer elements

  1. Measurement of induced magnetic flux density using injection current nonlinear encoding (ICNE) in MREIT.

    Science.gov (United States)

    Park, Chunjae; Lee, Byung Il; Kwon, Ohin; Woo, Eung Je

    2007-02-01

    Magnetic resonance electrical impedance tomography (MREIT) measures induced magnetic flux densities subject to externally injected currents in order to visualize conductivity distributions inside an electrically conducting object. Injection currents induce magnetic flux densities that appear in phase parts of acquired MR image data. In the conventional current injection method, we inject currents during the time segment between the end of the first RF pulse and the beginning of the reading gradient in order to ensure the gradient linearity. Noting that longer current injections can accumulate more phase changes, we propose a new pulse sequence called injection current nonlinear encoding (ICNE) where the duration of the injection current pulse is extended until the end of the reading gradient. Since the current injection during the reading gradient disturbs the gradient linearity, we first analyze the MR signal produced by the ICNE pulse sequence and suggest a novel algorithm to extract the induced magnetic flux density from the acquired MR signal. Numerical simulations and phantom experiments show that the new method is clearly advantageous in terms of the reduced noise level in measured magnetic flux density data. The amount of noise reduction depends on the choice of the data acquisition time and it was about 24% when we used a prolonged data acquisition time of 10.8 ms. The ICNE method will enhance the clinical applicability of the MREIT technique when it is combined with an appropriate phase artefact minimization method.

  2. Can the current density map topology be extracted from the nucleus independent chemical shifts?

    NARCIS (Netherlands)

    Van Damme, Sofie; Acke, Guillaume; Havenith, Remco W. A.; Bultinck, Patrick

    2016-01-01

    Aromatic compounds are characterised by the presence of a ring current when in a magnetic field. As a consequence, current density maps are used to assess (the degree of) aromaticity of a compound. However, often a more discrete set of so-called Nucleus Independent Chemical Shift (NICS) values is us

  3. A guide for calculation of spot size to determine power density for free fiber irradiation of tissue

    Science.gov (United States)

    Tate, Lloyd P., Jr.; Blikslager, Anthony T.

    2005-04-01

    Transendoscopic laser treatment for upper airway disorders has been performed in the horse for over twenty years. Endoscopic laser transmission utilizing flexible fiber optics is limited to certain discreet wavelengths. Initially, the laser of choice was the Nd: YAG laser (1064nm), but in the early 1990's, diode lasers (810nm, 980nm) were introduced to veterinary medicine and are currently used in private practice and universities. Precise application of laser irradiation is dependent on the user knowing the laser's output as well as the amount of energy that is delivered to tissue. Knowledge of dosimetry is important to the veterinarian for keeping accurate medical records by being able to describe very specific treatment regimes. The applied energy is best described as power density or energy density. Calculation of this energy is dependent upon the users ability to determine the laser's spot size when irradiating tissue in a non-contact mode. The charts derived from this study provide the veterinarian the ability to estimate spot size for a number of commonly used lasers with the fiber positioned at various distances from the target.

  4. High current densities enable exoelectrogens to outcompete aerobic heterotrophs for substrate

    KAUST Repository

    Ren, Lijiao

    2014-08-05

    © 2014 Wiley Periodicals, Inc. Chemical oxygen demand (COD) removal rates could be described by first-order kinetics with respect to COD concentration at different current densities, even under open circuit conditions with no current generation. The COD concentration was reduced more quickly with current generation due to the greater consumption of substrate by exoelectrogens, and less substrate was lost to aerobic heterotrophs. Higher current densities enabled exoelectrogens to outcompete aerobic heterotrophs for substrate, allowing for increased coulombic efficiencies with current densities. © 2014 Wiley Periodicals, Inc. In mixed-culture microbial fuel cells (MFCs), exoelectrogens and other microorganisms compete for substrate. It has previously been assumed that substrate losses to other terminal electron acceptors over a fed-batch cycle, such as dissolved oxygen, are constant. However, a constant rate of substrate loss would only explain small increases in coulombic efficiencies (CEs, the fraction of substrate recovered as electrical current) with shorter cycle times, but not the large increases in CE that are usually observed with higher current densities and reduced cycle times. To better understand changes in CEs, COD concentrations were measured over time in fed-batch, single-chamber, air-cathode MFCs at different current densities (external resistances). COD degradation rates were all found to be first-order with respect to COD concentration, even under open circuit conditions with no current generation (first-order rate constant of 0.14±0.01h-1). The rate of COD removal increased when there was current generation, with the highest rate constant (0.33±0.02h-1) obtained at the lowest external resistance (100Ω). Therefore, as the substrate concentration was reduced more quickly due to current generation, the rate of loss of substrate to non-exoelectrogens decreased due to this first-order substrate-concentration dependence. As a result, coulombic

  5. Effect of the current density on electrodepositing alpha-lead dioxide coating on aluminum substrate

    Institute of Scientific and Technical Information of China (English)

    Burning CHEN; Zhongcheng GUO; Hui HUANG; Xianwan YANG; Yuandong CAO

    2009-01-01

    The α-PbO_2 electrodes are prepared by anodic electrodeposition on Al/conductive coating electrode from alkaline plumbite solutions in order to investigate the effect of the different current densities on the properties of α-PbO_2 electrodes. The physic-ochemical properties of the α-PbO_2 electrodes are analyzed by using SEM, EDS, XRD, Tafel plot, linear sweep voltammetry (LSV) and A.C. Impedance. A compact and uniform layer of lead dioxide was obtained at the current density of 3 mA-cm~(-2) . A further increase in current density results in smaller particles with high porosity. EDS and XRD analyses have shown that the PbO_2 deposited in alkaline conditions is highly non stoichiometric, and the PbO impurities are formed on the surface layer besides the α-PbO_2. The corrosion resistance of α-PbO_2 at the low current density is superior to that of the high current density. It can be attributed to a porous layer of deposited films at high current densities. When used as anodes for oxygen evolution in aqueous Zn~(2+) 50 g·L~(-1), H_2SO_4 150 g·L~(-1), the Al/conductive coating/α-PbO_2 exhibits lower potential compared to Pb electrode. Al/conductive coating/α-PbO_2 electrode with the best electrocatalytic activity was obtained at current density of 1 mA·cm~(-2). The lowest roughness factor was obtained at 1 mA·cm~(-2).

  6. Transport critical-current density of superconducting films with hysteretic ferromagnetic dots

    Directory of Open Access Journals (Sweden)

    Nuria Del-Valle

    2012-06-01

    Full Text Available Superconductor-ferromagnet hybrids present a rich and complex phenomenology. Particularly, a hysteretic behavior on the transport critical-current density, as a function of a uniform perpendicular applied field, has been experimentally found in superconducting films with some embedded ferromagnets. Here we analyze the interaction superconductor-ferromagnets by means of an iterative model based on the critical-state model with field-dependent internal critical-current density and compare the results with actual transport measurements. By using arguments of field compensation, we show how the change in the magnetization of the ferromagnetic inclusions is responsible for the observed hysteresis on the transport critical current.

  7. Selective regulation of current densities underlies spontaneous changes in the activity of cultured neurons.

    Science.gov (United States)

    Turrigiano, G; LeMasson, G; Marder, E

    1995-05-01

    We study the electrical activity patterns and the expression of conductances in adult stomatogastric ganglion (STG) neurons as a function of time in primary cell culture. When first plated in culture, these neurons had few active properties. After 1 d in culture they produced small action potentials that rapidly inactivated during maintained depolarization. After 2 d in culture they fired large action potentials tonically when depolarized, and their properties resembled very closely the properties of STG neurons pharmacologically isolated in the ganglion. After 3-4 d in culture, however, their electrical properties changed and they fired in bursts when depolarized. We characterized the currents expressed by these neurons in culture. They included two TTX-sensitive sodium currents, a calcium current, a delayed-rectifier-like current, a calcium-dependent potassium current, and two A-type currents. The changes in firing properties with time in culture were accompanied by an increase in inward and decrease in outward current densities. A single-compartment conductance-based model of an STG neuron was constructed by fitting the currents measured in the biological neurons. When the current densities in the model neuron were matched to those measured for the biological neurons in each activity state, the model neuron closely reproduced each state, indicating that the changes in current densities are sufficient to account for the changes in intrinsic properties. These data indicate that STG neurons isolated in culture change their intrinsic electrical properties by selectively adjusting the magnitudes of their ionic conductances.

  8. Direct mapping of local redox current density on a monolith electrode by laser scanning.

    Science.gov (United States)

    Lee, Seung-Woo; Lopez, Jeffrey; Saraf, Ravi F

    2013-09-15

    An optical method of mapping local redox reaction over a monolith electrode using simple laser scanning is described. As the optical signal is linearly proportional to the maximum redox current that is measured concomitantly by voltammetry, the optical signal quantitatively maps the local redox current density distribution. The method is demonstrated on two types of reactions: (1) a reversible reaction where the redox moieties are ionic, and (2) an irreversible reaction on two different types of enzymes immobilized on the electrode where the reaction moieties are nonionic. To demonstrate the scanning capability, the local redox behavior on a "V-shaped" electrode is studied where the local length scale and, hence, the local current density, is nonuniform. The ability to measure the current density distribution by this method will pave the way for multianalyte analysis on a monolith electrode using a standard three-electrode configuration. The method is called Scanning Electrometer for Electrical Double-layer (SEED).

  9. Measurement of local current density of all-vanadium redox flow batteries

    Science.gov (United States)

    Hsieh, Wen-Yen; Leu, Chih-Hsing; Wu, Chun-Hsing; Chen, Yong-Song

    2014-12-01

    This article presents a preliminary study of the measurement of local current density in all-vanadium redox flow batteries. Two batteries are designed and manufactured in this study, and the experimental results are compared. In the first cell, the current collector is divided into 25 segments, and the flow field plate is not segmented, whereas in the other cell, the flow field plate is segmented. The effects of the electrolyte flow rate on the battery efficiencies and the local current density variation are investigated. The experimental results show that the current density near the outlet significantly decreases when the discharge capacity approaches zero. In addition, the battery has a larger discharge depth at a higher electrolyte flow rate.

  10. Technical Note: Contrast solution density and cross section errors in inhomogeneity-corrected dose calculation for breast balloon brachytherapy

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Leonard H.; Zhang Miao; Howell, Roger W.; Yue, Ning J.; Khan, Atif J. [Department of Radiation Oncology, University of Medicine and Dentistry of New Jersey: Robert Wood Johnson Medical School and Cancer Institute of New Jersey, New Brunswick, New Jersey 08903 (United States); Department of Radiology, University of Medicine and Dentistry of New Jersey: New Jersey Medical School, Newark, New Jersey 07103 (United States); Department of Radiation Oncology, University of Medicine and Dentistry of New Jersey: Robert Wood Johnson Medical School and Cancer Institute of New Jersey, New Brunswick, New Jersey 08903 (United States)

    2013-01-15

    Purpose: Recent recommendations by the American Association of Physicists in Medicine Task Group 186 emphasize the importance of understanding material properties and their effect on inhomogeneity-corrected dose calculation for brachytherapy. Radiographic contrast is normally injected into breast brachytherapy balloons. In this study, the authors independently estimate properties of contrast solution that were expected to be incorrectly specified in a commercial brachytherapy dose calculation algorithm. Methods: The mass density and atomic weight fractions of a clinical formulation of radiographic contrast solution were determined using manufacturers' data. The mass density was verified through measurement and compared with the density obtained by the treatment planning system's CT calibration. The atomic weight fractions were used to determine the photon interaction cross section of the contrast solution for a commercial high-dose-rate (HDR) brachytherapy source and compared with that of muscle. Results: The density of contrast solution was 10% less than that obtained from the CT calibration. The cross section of the contrast solution for the HDR source was 1.2% greater than that of muscle. Both errors could be addressed by overriding the density of the contrast solution in the treatment planning system. Conclusions: The authors estimate the error in mass density and cross section parameters used by a commercial brachytherapy dose calculation algorithm for radiographic contrast used in a clinical breast brachytherapy practice. This approach is adaptable to other clinics seeking to evaluate dose calculation errors and determine appropriate density override values if desired.

  11. Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Zuniga-Gutierrez, Bernardo, E-mail: bzuniga.51@gmail.com [Departamento de Ciencias Computacionales, Universidad de Guadalajara, Blvd. Marcelino García Barragán 1421, C.P. 44430 Guadalajara, Jalisco (Mexico); Camacho-Gonzalez, Monica [Universidad Tecnológica de Tecámac, División A2, Procesos Industriales, Carretera Federal México Pachuca Km 37.5, Col. Sierra Hermosa, C.P. 55740 Tecámac, Estado de México (Mexico); Bendana-Castillo, Alfonso [Universidad Tecnológica de Tecámac, División A3, Tecnologías de la Información y Comunicaciones, Carretera Federal México Pachuca Km 37.5, Col. Sierra Hermosa, C.P. 55740 Tecámac, Estado de México (Mexico); Simon-Bastida, Patricia [Universidad Tecnlógica de Tulancingo, División Electromecánica, Camino a Ahuehuetitla No. 301, Col. Las Presas, C.P. 43642 Tulancingo, Hidalgo (Mexico); Calaminici, Patrizia; Köster, Andreas M. [Departamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740, México D.F. 07000 (Mexico)

    2015-09-14

    The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H{sup 12}C–{sup 12}CH–DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated.

  12. π-Bonded dithiolene complexes: synthesis, molecular structures, electrochemical behavior, and density functional theory calculations.

    Science.gov (United States)

    Damas, Aurélie; Chamoreau, Lise-Marie; Cooksy, Andrew L; Jutand, Anny; Amouri, Hani

    2013-02-04

    The synthesis and X-ray molecular structure of the first metal-stabilized o-dithiobenzoquinone [Cp*Ir-o-(η(4)-C(6)H(4)S(2))] (2) are described. The presence of the metal stabilizes this elusive intermediate by π coordination and increases the nucleophilic character of the sulfur atoms. Indeed, the π-bonded dithiolene complex 2 was found to react with the organometallic solvated species [Cp*M(acetone)(3)][OTf](2) (M = Rh, Ir) to give a unique class of binuclear dithiolene compounds [Cp*Ir(C(6)H(4)S(2))MCp*][OTf](2) [M = Rh (3), Ir (4)] in which the elusive dithiolene η-C(6)H(4)S(2) acts as a bridging ligand toward the two Cp*M moieties. The electrochemical behavior of all complexes was investigated and provided us with valuable information about their redox properties. Density functional theory (DFT) calculations on the π-bonded dithiobenzoquinone ligand and related bimetallic systems show that the presence of Cp*M at the arene system of the dithiolene ligand increases the stability compared to the known monomeric species [Cp*Ir-o-(C(6)H(4)S(2)-κ(2)-S,S)] and enables these complexes Cp*Ir(C(6)H(4)S(2))MCp*][OTf](2) (3 and 4) to act as electron reservoirs. Time-dependent DFT calculations also predict the qualitative trends in the experimental UV-vis spectra and indicate that the strongest transitions arise from ligand-metal charge transfer involving primarily the HOMO-1 and LUMO. All of these compounds were fully characterized and identified by single-crystal X-ray crystallography. These results illustrate the first examples describing the coordination chemistry of the elusive o-dithiobenzoquinone to yield bimetallic complexes with an o-benzodithiolene ligand. These compounds might have important applications in the area of molecular materials.

  13. Density functional theory calculations of stability and diffusion mechanisms of impurity atoms in Ge crystals

    Energy Technology Data Exchange (ETDEWEB)

    Maeta, Takahiro [Graduate School of System Engineering, Okayama Prefectural University, 111 Kuboki, Soja, Okayama 719-1197 (Japan); GlobalWafers Japan Co., Ltd., Higashikou, Seirou-machi, Kitakanbara-gun, Niigata 957-0197 (Japan); Sueoka, Koji [Department of Communication Engineering, Okayama Prefectural University, 111 Kuboki, Soja, Okayama 719-1197 (Japan)

    2014-08-21

    Ge-based substrates are being developed for applications in advanced nano-electronic devices because of their higher intrinsic carrier mobility than Si. The stability and diffusion mechanism of impurity atoms in Ge are not well known in contrast to those of Si. Systematic studies of the stable sites of 2nd to 6th row element impurity atoms in Ge crystal were undertaken with density functional theory (DFT) and compared with those in Si crystal. It was found that most of the impurity atoms in Ge were stable at substitutional sites, while transition metals in Si were stable at interstitial sites and the other impurity atoms in Si were stable at substitutional sites. Furthermore, DFT calculations were carried out to clarify the mechanism responsible for the diffusion of impurity atoms in Ge crystals. The diffusion mechanism for 3d transition metals in Ge was found to be an interstitial-substitutional diffusion mechanism, while in Si this was an interstitial diffusion mechanism. The diffusion barriers in the proposed diffusion mechanisms in Ge and Si were quantitatively verified by comparing them to the experimental values in the literature.

  14. Antioxidative effect of schisanhenol on human low density lipoprotein and its quantum chemical calculation

    Institute of Scientific and Technical Information of China (English)

    Ling-hong YU; Geng-tao LIU; You-min SUN; Hong-yu ZHANG

    2004-01-01

    AIM: To investigate the effect of schisanhenol (Sal) on copper ion-induced oxidative modulation of human low density lipoprotein (LDL). METHODS: The antioxidative activity of eight schisandrins (DCL) on microsome lipid peroxidation induced by Vit C/NADPH system was first observed, and then, the effect of Sal on Cu2+-induced human LDL oxidation was studied. The generation of malondialdehyde (MDA), lipofuscin, reactive oxygen species (ROS), consumption of α-tocopherol as well as electrophoretic mobility of LDL were determined as criteria of LDL oxidation. Finally, the quantum chemical method was used to calculate the theoretical parameters of eight DCL for elucidating the difference of their antioxidant ability. RESULTS: Sal was shown to be the most active one among eight schizandrins in inhibiting microsome lipid oxidation induced by Vit C/NADPH. Sal 100, 50, and 10 μrnol/L inhibited production of MDA, lipofuscin and ROS as well as the consumption of α-tocopherol in Cu2+-induced oxidation of human LDL in a dose-dependent manner. Sal also reduced electrophoretic mobility of the oxidized human LDL. Further study of quantum chemistry found that Sal was the strongest one among eight DCL to scavenge O-2, R·, RO·, and ROO· radicals. CONCLUSION: Sal has antioxidative effect on human LDL oxidation.The mechanism of Sal against LDL oxidation may be through scavenging free radicals.

  15. Density functional calculations for structural, electronic, and magnetic properties of gadolinium-oxide clusters

    Energy Technology Data Exchange (ETDEWEB)

    Yuan, H. K.; Chen, H., E-mail: chenh@swu.edu.cn; Tian, C. L.; Kuang, A. L.; Wang, J. Z. [School of Physical Science and Technology, Southwest University, Chongqing 400715 (China)

    2014-04-21

    Gadolinium-oxide clusters in various sizes and stoichiometries have been systematically studied by employing the density functional theory with the generalized gradient approximation. The clusters in bulk stoichiometry are relatively more stable and their binding energies increase with the increasing size. Stoichiometric (Gd{sub 2}O{sub 3}){sub n} clusters of n = 1–3 prefer cage-like structures, whereas the clusters of n = 4–30 prefer compact structures layered by wedge-like units and exhibit a rough feature toward the bulk-like arrangement with small disorders of atomic positions. The polyhedral-cages analogous to carbon-fullerenes are stable isomers yet not the minimum energy configurations. Their stabilities can be improved by embedding one oxygen atom or a suitable cage to form core-shell configurations. The mostly favored antiferromagnetic couplings between adjacent Gd atoms are nearly degenerated in energy with their ferromagnetic couplings, resulting in super-paramagnetic characters of gadolinium-oxide clusters. The Ruderman-Kittel-Kasuya-Yosida (RKKY)-type mechanism together with the superexchange-type mechanism plays cooperation role for the magnetic interactions in clusters. We present, as a function of n, calculated binding energies, ionization potential, electron affinity, and electronic dipole moment.

  16. The Density Matrix Renormalization Group Method and Large-Scale Nuclear Shell-Model Calculations

    CERN Document Server

    Dimitrova, S S; Pittel, S; Stoitsov, M V

    2002-01-01

    The particle-hole Density Matrix Renormalization Group (p-h DMRG) method is discussed as a possible new approach to large-scale nuclear shell-model calculations. Following a general description of the method, we apply it to a class of problems involving many identical nucleons constrained to move in a single large j-shell and to interact via a pairing plus quadrupole interaction. A single-particle term that splits the shell into degenerate doublets is included so as to accommodate the physics of a Fermi surface in the problem. We apply the p-h DMRG method to this test problem for two $j$ values, one for which the shell model can be solved exactly and one for which the size of the hamiltonian is much too large for exact treatment. In the former case, the method is able to reproduce the exact results for the ground state energy, the energies of low-lying excited states, and other observables with extreme precision. In the latter case, the results exhibit rapid exponential convergence, suggesting the great promi...

  17. Probing the structural evolution of ruthenium doped germanium clusters: Photoelectron spectroscopy and density functional theory calculations

    Science.gov (United States)

    Jin, Yuanyuan; Lu, Shengjie; Hermann, Andreas; Kuang, Xiaoyu; Zhang, Chuanzhao; Lu, Cheng; Xu, Hongguang; Zheng, Weijun

    2016-07-01

    We present a combined experimental and theoretical study of ruthenium doped germanium clusters, RuGen- (n = 3-12), and their corresponding neutral species. Photoelectron spectra of RuGen- clusters are measured at 266 nm. The vertical detachment energies (VDEs) and adiabatic detachment energies (ADEs) are obtained. Unbiased CALYPSO structure searches confirm the low-lying structures of anionic and neutral ruthenium doped germanium clusters in the size range of 3 ≤ n ≤ 12. Subsequent geometry optimizations using density functional theory (DFT) at PW91/LANL2DZ level are carried out to determine the relative stability and electronic properties of ruthenium doped germanium clusters. It is found that most of the anionic and neutral clusters have very similar global features. Although the global minimum structures of the anionic and neutral clusters are different, their respective geometries are observed as the low-lying isomers in either case. In addition, for n > 8, the Ru atom in RuGen-/0 clusters is absorbed endohedrally in the Ge cage. The theoretically predicted vertical and adiabatic detachment energies are in good agreement with the experimental measurements. The excellent agreement between DFT calculations and experiment enables a comprehensive evaluation of the geometrical and electronic structures of ruthenium doped germanium clusters.

  18. LORETA current source density for duration mismatch negativity and neuropsychological assessment in early schizophrenia.

    Directory of Open Access Journals (Sweden)

    Tomohiro Miyanishi

    Full Text Available INTRODUCTION: Patients with schizophrenia elicit cognitive decline from the early phase of the illness. Mismatch negativity (MMN has been shown to be associated with cognitive function. We investigated the current source density of duration mismatch negativity (dMMN, by using low-resolution brain electromagnetic tomography (LORETA, and neuropsychological performance in subjects with early schizophrenia. METHODS: Data were obtained from 20 patients meeting DSM-IV criteria for schizophrenia or schizophreniform disorder, and 20 healthy control (HC subjects. An auditory odd-ball paradigm was used to measure dMMN. Neuropsychological performance was evaluated by the brief assessment of cognition in schizophrenia Japanese version (BACS-J. RESULTS: Patients showed smaller dMMN amplitudes than those in the HC subjects. LORETA current density for dMMN was significantly lower in patients compared to HC subjects, especially in the temporal lobes. dMMN current density in the frontal lobe was positively correlated with working memory performance in patients. CONCLUSIONS: This is the first study to identify brain regions showing smaller dMMN current density in early schizophrenia. Further, poor working memory was associated with decreased dMMN current density in patients. These results are likely to help understand the neural basis for cognitive impairment of schizophrenia.

  19. Induced fermionic charge and current densities in two-dimensional rings

    CERN Document Server

    Bellucci, S; Grigoryan, A Kh

    2016-01-01

    For a massive quantum fermionic field, we investigate the vacuum expectation values (VEVs) of the charge and current densities induced by an external magnetic flux in a two-dimensional circular ring. Both the irreducible representations of the Clifford algebra are considered. On the ring edges the bag (infinite mass) boundary conditions are imposed for the field operator. This leads to the Casimir type effect on the vacuum characteristics. The radial current vanishes. The charge and the azimuthal current are decomposed into the boundary-free and boundary-induced contributions. Both these contributions are odd periodic functions of the magnetic flux with the period equal to the flux quantum. An important feature that distinguishes the VEVs of the charge and current densities from the VEV of the energy density, is their finiteness on the ring edges. The current density is equal to the charge density for the outer edge and has the opposite sign on the inner edge. The VEVs are peaked near the inner edge and, as f...

  20. High Field Emission Current Density from Patterned Carbon Nanotube Field Emitter Arrays with Random Growth.

    Science.gov (United States)

    Khaneja, Mamta; Ghosh, Santanu; Gautam, Seema; Kumar, Prashant; Rawat, J S; Chaudhury, P K; Vankar, V D; Kumar, Vikram

    2015-05-01

    High field emission (FE) current density from carbon nanotube (CNT) arrays grown on lithographically patterned silicon substrates is reported. A typical patterned field emitter array consists of bundles of nanotubes separated by a fixed gap and spread over the entire emission area. Emission performance from such an array having randomly oriented nanotube growth within each bundle is reported for different bundle sizes and separations. One typical sample with aligned CNTs within the bundle is also examined for comparison. It is seen that the current density from an array having random nanotube growth within the bundles is appreciably higher as compared to its aligned counterpart. The influence of structure on FE current densities as revealed by Raman spectroscopy is also seen. It is also observed that current density depends on edge length and increases with the same for all samples under study. Highest current density of -100 mA cm(-2) at an applied field of 5 V/μm is achieved from the random growth patterned sample with a bundle size of 2 μm and spacing of 4 μm between the bundles.

  1. Effect of Applied Current Density on Morphological and Structural Properties of Electrodeposited Fe-Cu Films

    Institute of Scientific and Technical Information of China (English)

    Umut Sarac; M. Celalettin Baykul

    2012-01-01

    A detailed study has been carried out to investigate the effect of applied current density on the composition, crystallographic structure, grain size, and surface morphology of Fe-Cu films. X-ray diffraction (XRD) results show that the films consist of a mixture of face-centered cubic (fcc) Cu and body centered cubic (bcc) ~-Fe phases. The average crystalline size of both Fe and Cu particles decreases as the applied current density becomes more negative. Compositional analysis of Fe-Cu films indicates that the Fe content within the films increases with decreasing current density towards more negative values. Scanning electron microscopy (SEM) and atomic force microscopy (AFM) have been used to investigate the surface morphology of Fe-Cu films. It is observed that the surface morphology of the films changes from dendritic structure to a cauliflower structure as the applied current density becomes more negative. The surface roughness and grain size of the Fe-Cu films decrease with decreasing applied current density towards more negative values.

  2. Calculation of AC loss in two-layer superconducting cable with equal currents in the layers

    Science.gov (United States)

    Erdogan, Muzaffer

    2016-12-01

    A new method for calculating AC loss of two-layer SC power transmission cables using the commercial software Comsol Multiphysics, relying on the approach of the equal partition of current between the layers is proposed. Applying the method to calculate the AC-loss in a cable composed of two coaxial cylindrical SC tubes, the results are in good agreement with the analytical ones of duoblock model. Applying the method to calculate the AC-losses of a cable composed of a cylindrical copper former, surrounded by two coaxial cylindrical layers of superconducting tapes embedded in an insulating medium with tape-on-tape and tape-on-gap configurations are compared. A good agreement between the duoblock model and the numerical results for the tape-on-gap cable is observed.

  3. Calculation of spin-densities within the context of density functional theory. The crucial role of the correlation functional

    NARCIS (Netherlands)

    Filatov, M; Cremer, D

    2005-01-01

    It is demonstrated that the LYP correlation functional is not suited to be used for the calculation of electron spin resonance hyperfine structure (HFS) constants, nuclear magnetic resonance spin-spin coupling constants, magnetic, shieldings and other properties that require a balanced account of

  4. Towards the definition of AMS facies in the deposits of pyroclastic density currents

    Science.gov (United States)

    Ort, M.H.; Newkirk, T.T.; Vilas, J.F.; Vazquez, J.A.; Ort, M.H.; Porreca, Massimiliano; Geissman, J.W.

    2014-01-01

    Anisotropy of magnetic susceptibility (AMS) provides a statistically robust technique to characterize the fabrics of deposits of pyroclastic density currents (PDCs). AMS fabrics in two types of pyroclastic deposits (small-volume phreatomagmatic currents in the Hopi Buttes volcanic field, Arizona, USA, and large-volume caldera-forming currents, Caviahue Caldera, Neuquén, Argentina) show similar patterns. Near the vent and in areas of high topographical roughness, AMS depositional fabrics are poorly grouped, with weak lineations and foliations. In a densely welded proximal ignimbrite, this fabric is overprinted by a foliation formed as the rock compacted and deformed. Medial deposits have moderate–strong AMS lineations and foliations. The most distal deposits have strong foliations but weak lineations. Based on these facies and existing models for pyroclastic density currents, deposition in the medial areas occurs from the strongly sheared, high-particle-concentration base of a density-stratified current. In proximal areas and where topography mixes this denser base upwards into the current, deposition occurs rapidly from a current with little uniformity to the shear, in which particles fall and collide in a chaotic fashion. Distal deposits are emplaced by a slowing or stalled current so that the dominant particle motion is vertical, leading to weak lineation and strong foliation.

  5. Effects of discharge current and voltage on the high density of metastable helium atoms

    Institute of Scientific and Technical Information of China (English)

    FengXian-Ping; DAndruczyk; BWJames; KTakiyama; SNamba; TOda

    2003-01-01

    Both hollow-cathode and Penning-type discharges were adopted toexcite helium atoms to a metastable state. Experimental data indicate that Penning discharge is more suitable for generating high fractions of metastables in a low-density helium hean for laser-induced fluorescence technique in measuring electric fields at the edge of a plasma. The metastable density increases with increasing helium gas pressure in the range of 1.33×10-2-66.7Pa. The highest metastable density of 3.8×1016m-3 is observed at a static gas pressure of 66.7Pa. An approximately linear relationship between the density of metastable helium atoms and the plasma discharge current is observed. Magnetic field plays a very important role in producing a high density of metastable atoms in Penning discharge.

  6. Effects of discharge current and voltage on the high density of metastable helium atoms

    Institute of Scientific and Technical Information of China (English)

    Feng Xian-Ping(冯贤平); D Andruczyk; B W James; K Takiyama; S Namba; T Oda

    2003-01-01

    Both hollow-cathode and Penning-type discharges were adopted to excite helium atoms to a metastable state.Experimental data indicate that Penning discharge is more suitable for generating high fractions of metastables in a low-density helium beam for laser-induced fluorescence technique in measuring electric fields at the edge of a plasma.The metastable density increases with increasing helium gas pressure in the range of 1.33× 10-2-66.7Pa. The highest metastable density of 3.8 × 1016m-3 is observed at a static gas pressure of 66.7Pa. An approximately linear relationship between the density of metastable helium atoms and the plasma discharge current is observed. Magnetic field plays a very important role in producing a high density of metastable atoms in Penning discharge.

  7. Effects of Current Density on Microstructure of Titania Coatings by Micro-arc Oxidation

    Institute of Scientific and Technical Information of China (English)

    Yue Yang; Hua Wu

    2012-01-01

    In the present study, titania coatings were prepared under different current density conditions in micro-arc oxidation (MAO) process on titanium alloy in NaAlO2 solution. The aim of this work was to study the effects of current density on the microstructure of titania coatings. The morphology and phase composition of the coatings were investigated by field emission scanning electron microscopy (FESEM), X-ray diffraction (XRD) and Raman spectra. The thickness and surface roughness of the coatings were characterized by confocal laser Scanning Microscopy (CLSM). The results showed that the coatings were composed of crystalline anatase and rutile phases of TiO2, and contain a network of evenly distributed small pores. It has also shown that an increase in current density leads to an increase in rutile content.

  8. Microstructure characterisation of solid oxide electrolysis cells operated at high current density

    DEFF Research Database (Denmark)

    Bowen, Jacob R.; Bentzen, Janet Jonna; Chen, Ming;

    High temperature solid oxide cells can be operated either as fuel cells or electrolysis cells for efficient power generation or production of hydrogen from steam or synthesis gas (H2 + CO) from steam and CO2 respectively. When operated under harsh conditions, they often exhibit microstructural......, microstructure evolution of the Ni-yttria stabilized zirconia (YSZ) is followed as a function of galvanostatic steam electrolysis testing at current densities between -0.5 and -1.0 A cm-2 for periods of up to 750 hours at 800 °C. The volume fraction and size of the percolating Ni particles was statistically...... quantified using the mean linear intercept method as a function of current density and correlated to increases in serial resistance. The above structural changes are then compared in terms of electrode degradation observed during the co-electrolysis of steam and CO2 at current densities up to -1.5 A cm-2...

  9. Improvement of Power Flow Calculation with Optimization Factor Based on Current Injection Method

    Directory of Open Access Journals (Sweden)

    Lei Wang

    2014-01-01

    Full Text Available This paper presents an improvement in power flow calculation based on current injection method by introducing optimization factor. In the method proposed by this paper, the PQ buses are represented by current mismatches while the PV buses are represented by power mismatches. It is different from the representations in conventional current injection power flow equations. By using the combined power and current injection mismatches method, the number of the equations required can be decreased to only one for each PV bus. The optimization factor is used to improve the iteration process and to ensure the effectiveness of the improved method proposed when the system is ill-conditioned. To verify the effectiveness of the method, the IEEE test systems are tested by conventional current injection method and the improved method proposed separately. Then the results are compared. The comparisons show that the optimization factor improves the convergence character effectively, especially that when the system is at high loading level and R/X ratio, the iteration number is one or two times less than the conventional current injection method. When the overloading condition of the system is serious, the iteration number in this paper appears 4 times less than the conventional current injection method.

  10. SOL plasma measurements during high density and long duration current drive on TRIAM-1M

    Energy Technology Data Exchange (ETDEWEB)

    Takemura, Takeharu; Kawasaki, Shoji; Jotaki, Eriko; Makino, Ken-ichi; Sakamoto, Mizuki; Nakamura, Kazuo; Nakamura, Yukio; Itoh, Sanae; Itoh, Satoshi [Kyushu Univ., Kasuga, Fukuoka (Japan). Research Inst. for Applied Mechanics

    1997-02-01

    In the superconducting, strong magnetic field tokamak, TRIAM-1M, for the purpose of maintaining high density plasma for long time, the current drive experiment using 8.2 GHz lower hybrid wave has been carried out. For maintaining high density plasma for long time, it is indispensable to control gas puff and recycling from wall, as these are closely related to the structure and characteristics of boundary plasma including scrape-off layer (SOL). In this study, in the high density, long time current drive using 8.2 GHz lower hybrid wave, the electron density and electron temperature of SOL plasma were measured by using double probe, and the z-direction distribution and the toroidal magnetic field dependence of the electron density and electron temperature of SOL plasma were examined and compared with OH discharge. Also the dependence of the electron density of SOL plasma on the phase difference in a adjoining waveguide tubes was examined. The experimental setup and the double probe theory are explained. The experimental results of the change with time lapse, the z-direction distribution and the magnetic field dependence of the electron density and electron temperature of SOL plasma are reported. (K.I.)

  11. Enhancement of DFT-calculations at petascale: Nuclear Magnetic Resonance, Hybrid Density Functional Theory and Car-Parrinello calculations

    Science.gov (United States)

    Varini, Nicola; Ceresoli, Davide; Martin-Samos, Layla; Girotto, Ivan; Cavazzoni, Carlo

    2013-08-01

    One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems where periodicity and symmetry play a crucial role in reducing the computational workload. With growing compute power capability and the development of improved DFT methods, the range of potential applications is now including other scientific areas such as Chemistry and Biology. However, cross disciplinary combinations of traditional Solid-State Physics, Chemistry and Biology drastically improve the system complexity while reducing the degree of periodicity and symmetry. Large simulation cells containing of hundreds or even thousands of atoms are needed to model these kind of physical systems. The treatment of those systems still remains a computational challenge even with modern supercomputers. In this paper we describe our work to improve the scalability of Quantum ESPRESSO (Giannozzi et al., 2009 [3]) for treating very large cells and huge numbers of electrons. To this end we have introduced an extra level of parallelism, over electronic bands, in three kernels for solving computationally expensive problems: the Sternheimer equation solver (Nuclear Magnetic Resonance, package QE-GIPAW), the Fock operator builder (electronic ground-state, package PWscf) and most of the Car-Parrinello routines (Car-Parrinello dynamics, package CP). Final benchmarks show our success in computing the Nuclear Magnetic Response (NMR) chemical shift of a large biological assembly, the electronic structure of defected amorphous silica with hybrid exchange-correlation functionals and the equilibrium atomic structure of height Porphyrins anchored to a Carbon Nanotube, on many thousands of CPU cores.

  12. Corrosion current density prediction in reinforced concrete by imperialist competitive algorithm.

    Science.gov (United States)

    Sadowski, Lukasz; Nikoo, Mehdi

    2014-01-01

    This study attempted to predict corrosion current density in concrete using artificial neural networks (ANN) combined with imperialist competitive algorithm (ICA) used to optimize weights of ANN. For that reason, temperature, AC resistivity over the steel bar, AC resistivity remote from the steel bar, and the DC resistivity over the steel bar are considered as input parameters and corrosion current density as output parameter. The ICA-ANN model has been compared with the genetic algorithm to evaluate its accuracy in three phases of training, testing, and prediction. The results showed that the ICA-ANN model enjoys more ability, flexibility, and accuracy.

  13. Density functional theory calculations on oxygen adsorption on the Cu{sub 2}O surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Xiaohu [College of Physics and Electrical Engineering, Anyang Normal University, Anyang, Henan 455000 (China); State Key laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, Shanxi 030001 (China); Zhang, Xuemei [College of Physics and Electrical Engineering, Anyang Normal University, Anyang, Henan 455000 (China); Tian, Xinxin [State Key laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, Shanxi 030001 (China); Wang, Shengguang, E-mail: shengguang.wang@gmail.com [State Key laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, Shanxi 030001 (China); Synfuels China Co., Ltd., Huairou, Beijing 101407 (China); Feng, Gang, E-mail: fengg.sshy@sinopec.com [State Key laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, Shanxi 030001 (China); Shanghai Research Institute of Petrochemical Technology SINOPEC, Shanghai 201208 (China)

    2015-01-01

    Graphical abstract: - Highlights: • Atomic oxygen adsorption on Cu{sub 2}O(110) and Cu{sub 2}O(100) induces surface reconstruction. • Atomic O and molecular O{sub 2} adsorption on the Cu{sub 2}O(100) surface is stronger than on the Cu{sub 2}O(111) surface. • Dissociative adsorption was found to be energetically favorable. • Atomic O and molecular O{sub 2} adsorption on the Cu{sub 2}O(111) surface induces magnetism. - Abstract: In order to understand various surface properties such as corrosion and potential catalytic activity of Cu{sub 2}O surfaces in the presence of environmental gases, we report here spin-polarized density functional theory calculations of the adsorptions of atomic and molecular oxygen on three surface Cu{sub 2}O facets. Atomic oxygen adsorbs at the hollow site formed with copper atoms of Cu{sub 2}O(111), while its adsorption on the Cu{sub 2}O(110) and Cu{sub 2}O(100) induces surface reconstruction. Molecular oxygen adsorbs on one coordinated unsaturated surface copper atom and two coordinated saturated copper atoms of Cu{sub 2}O(111), on the top of two surface copper atoms of Cu{sub 2}O(110), and on four surface copper atoms on Cu{sub 2}O(100). It was found that atomic O and molecular O{sub 2} adsorption on the Cu{sub 2}O(100) surface is stronger than on the Cu{sub 2}O(111) surface. Atomic O and molecular O{sub 2} adsorption on the surface of Cu{sub 2}O(111) induces magnetism. This is different from other systems previously known to exhibit point defect ferromagnetism. On all three surfaces, dissociative adsorption was found to be energetically favorable.

  14. Modelling of Current Density Redistribution in Hollow Needle to Plate Electrical Discharge Designed for Ozone Generation

    Science.gov (United States)

    Kriha, Vitezslav

    2003-10-01

    Non-thermal plasma of atmospheric pressure electrical discharges in flowing air can be used to generation of ozone. We have been observed two modes of discharge burning in a hollow needle to plane electrodes configuration studied in the ozone generation experiments: A low current diffuse mode is characterized by increasing of the ozone production with the discharge current; a high current filamentary mode is disadvantageous for the ozone generation(the ozone production decreases when the discharge current increases). A possible interpretation of this effect is following: The filamentary mode discharge current density is redistributed and high current densities in filaments cores lead to degradation of the ozone generation. Local fields in the discharge can be modified by charged metallic and/or dielectric components (passive modulators) in the discharge space. An interactive numerical model has been developed for this purpose. This model is based on Ferguson's polynomial objects for both the discharge chamber scene modelling and the discharge fields analyzing. This approach allows intuitive modifications of modulators shapes and positions in 3D scene followed by quantitative comparison of the current density distribution with previous configurations.

  15. The electrical current density vector in the inner penumbra of a Sunspot

    CERN Document Server

    Puschmann, K G; Pillet, V Martínez

    2010-01-01

    We determine the entire electrical current density vector in a geometrical 3D volume of the inner penumbra of a sunspot from an inversion of spectropolarimetric data obtained with Hinode/SP. Significant currents are seen to wrap around the hotter, more elevated regions with lower and more horizontal magnetic field that harbor strong upflows and radial outflows (the intraspines). The horizontal component of the current density vector is 3-4 times larger than the vertical; nearly all previous studies only obtain the vertical component and thus strongly underestimate the current density. The current density and the magnetic field vectors form an angle of about 20 degrees. The plasma beta at the 0 km level is larger than 1 in the intraspines and is one order of magnitude lower in the background component of the penumbra (spines). At the 200 km level, the plasma beta is below 0.3 nearly everywhere. The plasma beta surface as well as the surface optical depth unity are very corrugated. At the borders of intraspines...

  16. Large Eddy Simulations of Compositional Density Currents Flowing Over a Mobile Bed

    Science.gov (United States)

    Kyrousi, Foteini; Zordan, Jessica; Leonardi, Alessandro; Juez, Carmelo; Zanello, Francesca; Armenio, Vincenzo; Franca, Mário J.

    2017-04-01

    Density currents are a ubiquitous phenomenon caused by natural events or anthropogenic activities, and play an important role in the global sediment cycle; they are agents of long distance sediment transport in lakes, seas and oceans. Density gradients induced by salinity, temperature differences, or by the presence of suspended material are all possible triggers of a current. Such flows can travel long distances while eroding or depositing bed materials. This can provoke rapid topological changes, which makes the estimation of their transport capacity of prime interest for environmental engineering. Despite their relevance, field data regarding their dynamics is limited due to density currents scattered and unpredictable occurrence in nature. For this reason, laboratory experiments and numerical simulations have been a preferred way to investigate sediment transport processes associated to density currents. The study of entrainment and deposition processes requires detailed data of velocities spatial and temporal distributions in the boundary layer and bed shear stress, which are troublesome to obtain in laboratory. Motivated by this, we present 3D wall-resolved Large Eddy Simulations (LES) of density currents generated by lock-exchange. The currents travel over a smooth flat bed, which includes a section composed by erodible fine sediment susceptible of eroding. Several sediment sizes and initial density gradients are considered. The grid is set to resolve the velocity field within the boundary layer of the current (a tiny fraction of the total height), which in turn allows to obtain predictions of the bed shear stress. The numerical outcomes are compared with experimental data obtained with an analogous laboratory setting. In laboratory experiments salinity was chosen for generating the initial density gradient in order to facilitate the identification of entrained particles, since salt does not hinder the possibility to track suspended particles. Under these

  17. Calculation of the bootstrap current profile for the TJ-II stellarator

    CERN Document Server

    Velasco, J L; Lopez-Fraguas, A; Beidler, C D; Maassberg, H; Kernbichler, W; Castejon, F; Jimenez, J A

    2011-01-01

    Calculations of the bootstrap current for the TJ-II stellarator are presented. DKES and NEO-MC codes are employed; the latter has allowed, for the first time, the precise computation of the bootstrap transport coefficient in the long mean free path regime of this device. The low error bars allow a precise convolution of the monoenergetic coefficients, which is confirmed by error analysis. The radial profile of the bootstrap current is presented for the fist time for the 100_44_64 configuration of TJ-II for three different collisionality regimes. The bootstrap coefficient is then compared to that of other configurations of TJ-II regularly operated. The results show qualitative agreement with toroidal current measurements; precise comparison with real discharges is ongoing.

  18. An Analytical Benchmark for the Calculation of Current Distribution in Superconducting Cables

    CERN Document Server

    Bottura, L; Fabbri, M G

    2002-01-01

    The validation of numerical codes for the calculation of current distribution and AC loss in superconducting cables versus experimental results is essential, but could be affected by approximations in the electromagnetic model or incertitude in the evaluation of the model parameters. A preliminary validation of the codes by means of a comparison with analytical results can therefore be very useful, in order to distinguish among different error sources. We provide here a benchmark analytical solution for current distribution that applies to the case of a cable described using a distributed parameters electrical circuit model. The analytical solution of current distribution is valid for cables made of a generic number of strands, subjected to well defined symmetry and uniformity conditions in the electrical parameters. The closed form solution for the general case is rather complex to implement, and in this paper we give the analytical solutions for different simplified situations. In particular we examine the ...

  19. Scanning micro-Hall probe mapping of magnetic flux distributions and current densities in YBa2Cu3O7 thin films

    Science.gov (United States)

    Xing, W.; Heinrich, B.; Zhou, HU; Fife, A. A.; Cragg, A. R.; Grant, P. D.

    1995-01-01

    Mapping of the magnetic flux density B(sub z) (perpendicular to the film plane) for a YBa2Cu3O7 thin-film sample was carried out using a scanning micro-Hall probe. The sheet magnetization and sheet current densities were calculated from the B(sub z) distributions. From the known sheet magnetization, the tangential (B(sub x,y)) and normal components of the flux density B were calculated in the vicinity of the film. It was found that the sheet current density was mostly determined by 2B(sub x,y)/d, where d is the film thickness. The evolution of flux penetration as a function of applied field will be shown.

  20. Scanning micro-Hall probe mapping of magnetic flux distributions and current densities in YBa{sub 2}Cu{sub 3}O{sub 7}

    Energy Technology Data Exchange (ETDEWEB)

    Xing, W.; Heinrich, B. [Simon Fraser Univ., British Columbia (Canada); Zhou, H. [CTF Systems, Inc., British Columbia (Canada)] [and others

    1994-12-31

    Mapping of the magnetic flux density B{sub z} (perpendicular to the film plane) for a YBa{sub 2}Cu{sub 3}O{sub 7} thin-film sample was carried out using a scanning micro-Hall probe. The sheet magnetization and sheet current densities were calculated from the B{sub z} distributions. From the known sheet magnetization, the tangential (B{sub x,y}) and normal components of the flux density B were calculated in the vicinity of the film. It was found that the sheet current density was mostly determined by 2B{sub x,y}/d, where d is the film thickness. The evolution of flux penetration as a function of applied field will be shown.

  1. Expanding the reduced-current approach for thermoelectric generators to achieve higher volumetric power density

    DEFF Research Database (Denmark)

    Wijesooriyage, Waruna Dissanayaka; Rosendahl, Lasse

    2015-01-01

    Thermoelectrics are candidate niche electrical generator devices for energy management. At present, scientists are more focused on thermoelectric (TE) material development, but the TE module design procedure is still in a relatively virgin state. One of the most well-known methods is the reduced...... current approach (RCA) for TE module design, where the same current is induced through the p and n legs of the thermoelectric generator (TEG). The current density of each element is manipulated by changing the area of both legs. This technique leads to a TE module architecture based on the most efficient...... configuration of both p and n legs. In the current paper, we apply an extended version of this technique, to show how a TE module with a higher volumetric power density can be designed, compared to the original RCA. Our studies indicate that for some combinations of p and n material properties, optima yielding...

  2. Effect of current density on distribution coefficient of solute at solid-liquid interface

    Institute of Scientific and Technical Information of China (English)

    常国威; 王自东; 吴春京; 胡汉起

    2003-01-01

    When current passes through the solid-liquid interface, the growth rate of crystal, solid-liquid interfaceenergy and radius of curvature at dendritic tip will change. Based on this fact, the theoretical relation between thedistribution of solute at solid-liquid interface and current density was established, and the effect of current on thedistribution coefficient of solute through effecting the rate of crystal growth, the solid-liquid interface energy and theradius of curvature at the dendritic tip was discussed. The results show that as the current density increases, thedistribution coefficient of solute tends to rise in a whole, and when the former is larger than about 400 A/cm2 , thelatter varies significantly.

  3. Pyroclastic Density Current Hazards in the Auckland Volcanic Field, New Zealand

    Science.gov (United States)

    Brand, B. D.; Gravley, D.; Clarke, A. B.; Bloomberg, S. H.

    2012-12-01

    The most dangerous phenomena associated with phreatomagmatic eruptions are dilute pyroclastic density currents (PDCs). These are turbulent, ground-hugging sediment gravity currents that travel radially away from the explosive center at up to 100 m/s. The Auckland Volcanic Field (AVF), New Zealand, consists of approximately 50 eruptive centers, at least 39 of which have had explosive phreatomagmatic behaviour. A primary concern for future AVF eruptions is the impact of dilute PDCs in and around the Auckland area. We combine field observations from the Maungataketake tuff ring, which has one of the best exposures of dilute PDC deposits in the AVF, with a quantitative model for flow of and sedimentation from a radially-spreading, steady-state, depth-averaged dilute PDC (modified from Bursik and Woods, 1996 Bull Volcanol 58:175-193). The model allows us to explore the depositional mechanisms, macroscale current dynamics, and potential impact on societal infrastructure of dilute PDCs from a future AVF eruption. The lower portion of the Maungataketake tuff ring pyroclastic deposits contains trunks, limbs and fragments of Podocarp trees (strength of the wood, we calculate that dynamic pressures (Pdyn) of 10-75 kPa are necessary to topple trees of this size and composition. Thus the two main criteria for model success based on the field evidence include (a) Pdyn must be >10 kPa nearer than 0.9 km to the vent, and 35 kPa can be expected within 3 km from source, ensuring complete destruction of the area; Pdyn > 15 kPa up to 5 km from source, resulting in heavy structural damage to most buildings and near destruction of weaker buildings; and Pdyn <10 kPa at ~6 km from source, resulting in severe damage to weaker structures at least up to this distance. This exercise illustrates our ability to combine field measurements with numerical techniques to explore controlling parameters of dilute PDC dynamics. These tools can be used to understand and estimate the damage potential and

  4. Time-dep endent Calculations for Two-proton Decay Width with Schematic Density-dependent Contact Pairing Interaction

    Institute of Scientific and Technical Information of China (English)

    Oishi Tomohiro

    2016-01-01

    We calculate the two-proton decay width of the 6 Be nucleus employing the schematic density-dependent contact potential for the proton-proton pairing interaction. The decay width is calculated with a time-dependent method, in which the two-proton emission is described as a time-evolution of a three-body meta-stable state. Model-dependence of the two-proton decay width has been shown by comparing the results obtained with the two different pairing models, schematic density-dependent contact and Minnesota interactions, which have zero and finite ranges, respectively.

  5. Density functional theory calculations on the molecular structures and vibration spectra of platinum(II) antitumor drugs.

    Science.gov (United States)

    Gao, Hongwei; Xia, FengYi; Huang, ChangJiang; Lin, Kuangfei

    2011-04-01

    A comparison of six density functional theory (DFT) methods and six basis sets for predicting the molecular structures and vibration spectra of cisplatin is reported. The theoretical results are discussed and compared with the experimental data. It is remarkable that LSDA/SDD level is clearly superior to all the remaining density functional methods (including mPW1PW) in predicting the structures of cisplatin. Mean deviation between the calculated harmonic and observed fundamental vibration frequencies for each method is also calculated. The results indicate that PBE1PBE/SDD is the best method to predict all frequencies on average for cisplatin molecule in DFT methods.

  6. [Heart current density as the most important biological parameter of electrocution in the bathtub].

    Science.gov (United States)

    Fechner, G; Brinkmann, B; Heckmann, M

    1990-01-01

    The most important factor during electrocution in a bathtub is the amount of current flowing through a body, not the amount of voltage. A method of measurement is introduced which--under simulation of various electrical situations--provides the possibility to measure the current flowing through the heart and to determine it's direction and density in the tissue. Hereby a ranking of the different factors influencing electrocution can be set up.

  7. Dependence of critical current density on crystalline direction in thin YBCO films

    DEFF Research Database (Denmark)

    Paturi, P.; Peurla, M.; Raittila, J.

    2005-01-01

    The dependence of critical current density (J(c)) on the angle between the current direction and the (100) direction in the ab-plane of thin YBCO films deposited on (001)-SrTiO3 from natiocrystalline and microcrystalline targets is studied using magneto-optical microscopy. In the films made from ...... indicating that in addition to linear defects also the twin boundaries are very important flux pinning sites. (c) 2005 Elsevier B.V. All rights reserved....

  8. A mathematical model of the current density distribution in electrochemical cells - AUTHORS’ REVIEW

    Directory of Open Access Journals (Sweden)

    PREDRAG M. ŽIVKOVIĆ

    2011-06-01

    Full Text Available An approach based on the equations of electrochemical kinetics for the estimation of the current density distribution in electrochemical cells is presented. This approach was employed for a theoretical explanation of the phenomena of the edge and corner effects. The effects of the geometry of the system, the kinetic parameters of the cathode reactions and the resistivity of the solution are also discussed. A procedure for a complete analysis of the current distribution in electrochemical cells is presented.

  9. Effect of electrolysis parameters on the morphologies of copper powder obtained at high current densities

    Directory of Open Access Journals (Sweden)

    Orhan Gökhan

    2012-01-01

    Full Text Available The effects of copper ion concentrations and electrolyte temperature on the morphologies and on the apparent densities of electrolytic copper powders at high current densities under galvanostatic regime were examined. These parameters were evaluated by the current efficiency of hydrogen evolution. In addition, scanning electron microscopy was used for analyzing the morphology of the copper powders. It was found that the morphology was dependent over the copper ion concentration and electrolyte temperature under same current density (CD conditions. At 150 mA cm-2 and the potential of 1000±20 mV (vs. SCE, porous and disperse copper powders were obtained at low concentrations of Cu ions (0.120 M Cu2+ in 0.50 M H2SO4. Under this condition, high rate of hydrogen evolution reaction took place parallel to copper electrodeposition. The morphology was changed from porous, disperse and cauliflower-like to coral-like, shrub-like and stalk-stock like morphology with the increasing of Cu ion concentrations towards 0.120 M, 0.155 M, 0.315 M, 0.475 M and 0.630 M Cu2+ in 0.5 M H2SO4 respectively at the same CD. Similarly, as the temperature was increased, powder morphology and apparent density were observed to be changed. The apparent density values of copper powders were found to be suitable for many of the powder metallurgy applications.

  10. Down-regulation of endogenous KLHL1 decreases voltage-gated calcium current density.

    Science.gov (United States)

    Perissinotti, Paula P; Ethington, Elizabeth G; Cribbs, Leanne; Koob, Michael D; Martin, Jody; Piedras-Rentería, Erika S

    2014-05-01

    The actin-binding protein Kelch-like 1 (KLHL1) can modulate voltage-gated calcium channels in vitro. KLHL1 interacts with actin and with the pore-forming subunits of Cav2.1 and CaV3.2 calcium channels, resulting in up-regulation of P/Q and T-type current density. Here we tested whether endogenous KLHL1 modulates voltage gated calcium currents in cultured hippocampal neurons by down-regulating the expression of KLHL1 via adenoviral delivery of shRNA targeted against KLHL1 (shKLHL1). Control adenoviruses did not affect any of the neuronal properties measured, yet down-regulation of KLHL1 resulted in HVA current densities ~68% smaller and LVA current densities 44% smaller than uninfected controls, with a concomitant reduction in α(1A) and α(1H) protein levels. Biophysical analysis and western blot experiments suggest Ca(V)3.1 and 3.3 currents are also present in shKLHL1-infected neurons. Synapsin I levels, miniature postsynaptic current frequency, and excitatory and inhibitory synapse number were reduced in KLHL1 knockdown. This study corroborates the physiological role of KLHL1 as a calcium channel modulator and demonstrates a novel, presynaptic role.

  11. Taylor Series Trajectory Calculations Including Oblateness Effects and Variable Atmospheric Density

    Science.gov (United States)

    Scott, James R.

    2011-01-01

    Taylor series integration is implemented in NASA Glenn's Spacecraft N-body Analysis Program, and compared head-to-head with the code's existing 8th- order Runge-Kutta Fehlberg time integration scheme. This paper focuses on trajectory problems that include oblateness and/or variable atmospheric density. Taylor series is shown to be significantly faster and more accurate for oblateness problems up through a 4x4 field, with speedups ranging from a factor of 2 to 13. For problems with variable atmospheric density, speedups average 24 for atmospheric density alone, and average 1.6 to 8.2 when density and oblateness are combined.

  12. Molecular electronegativity in density functional theory (II) --Direct calculation of group electronegativity and the atomic charges in a group

    Institute of Scientific and Technical Information of China (English)

    杨忠志; 沈尔忠

    1996-01-01

    On the basis of a more precise expression of the atomic effective electronegativity deduced from the density functional theory and electronegativity equalization principle, a new scheme for calculating the group electronegativity and the atomic charges in a group is proposed and programed, and various parameters of electronegativity and hardness are given for some common atoms. Through calculation, analysis and comparison of more than one hundred groups, it is shown that the results from this scheme are reasonable and may be extended.

  13. OLEDs under high current densities. Transient electroluminescence turn-on peaks and singlet-triplet quenching

    Energy Technology Data Exchange (ETDEWEB)

    Kasemann, Daniel

    2012-02-27

    This work focuses on a better understanding of the behavior of organic light emitting devices (OLEDs) under intense electrical excitation. Attaining high exciton densities in organic semiconductors by electrical excitation is of special interest for the field of organic semiconductor lasers (OSLs). In these devices, the high singlet exciton density needed in the active layer to obtain population inversion is easily created by pulsed optical pumping, but direct electrical pumping has not been achieved yet. First, the steps necessary to achieve stable high current densities in organic semiconductors are discussed. After determining the optimal excitation scheme using single p-doped transport layers, the device complexity is increased up to full p-i-n OLEDs with their power dependent emission spectra. For this purpose, two exemplary emitter systems are chosen: the fluorescent laser dye 4-dicyanomethylene-2-methyl-6-p-dimethylaminostyryl-4H-pyran (DCM) doped into Aluminum(III)bis (2-methyl-8-quinolinato)-4-phenylphenolate (Alq{sub 3}) and the efficient phosphorescent emitter system N,N'-di(naphthalen-1-yl)-N,N'-diphenyl-benzidine (alpha-NPD) doped by Iridium(III) bis(2-methyl-dibenzo[f,h]quinoxaline)(acetylacetonate) (Ir(MDQ){sub 2}(acac)). For pulsed excitation using 50 ns pulses and a repetition rate of 1 kHz, single 100 nm thin p- and n-doped transport layers sustain current densities of over 6 kA/cm{sup 2}. While the maximum current density decreases with increasing device thickness, the full OLEDs still sustain current densities beyond 800 A/cm{sup 2} and exhibit a continuously increasing emission intensity with increasing input power. Next, the time-resolved emission behavior of the singlet and triplet emitter device at high excitation densities is analyzed on the nanosecond scale. Here, the peak emission intensity of the phosphorescent emitter system is found to be more than eight times lower than for the singlet emitter system at comparable current

  14. Improvement in the hydrogen desorption from MgH2 upon transition metals doping: A hybrid density functional calculations

    Science.gov (United States)

    Hussain, Tanveer; Maark, Tuhina Adit; Pathak, Biswarup; Ahuja, Rajeev

    2013-10-01

    This study deals with the investigations of structural, electronic and thermodynamic properties of MgH2 doped with selected transition metals (TMs) by means of hybrid density functional theory (PBE0). On the structural side, the calculated lattice parameters and equilibrium volumes increase in case of Sc, Zr and Y opposite to all the other dopants indicating volumetrically increased hydrogen density. Except Fe, all the dopants improve the kinetics of MgH2 by reducing the heat of adsorption with Cu, Nb, Ni and V proving more efficient than others studied TM's. The electronic properties have been studied by density of states and correlated with hydrogen adsorption energies.

  15. Volcán de Colima dome collapse of July, 2015 and associated pyroclastic density currents

    Science.gov (United States)

    Reyes-Dávila, Gabriel A.; Arámbula-Mendoza, Raúl; Espinasa-Pereña, Ramón; Pankhurst, Matthew J.; Navarro-Ochoa, Carlos; Savov, Ivan; Vargas-Bracamontes, Dulce M.; Cortés-Cortés, Abel; Gutiérrez-Martínez, Carlos; Valdés-González, Carlos; Domínguez-Reyes, Tonatiuh; González-Amezcua, Miguel; Martínez-Fierros, Alejandro; Ramírez-Vázquez, Carlos Ariel; Cárdenas-González, Lucio; Castañeda-Bastida, Elizabeth; Vázquez Espinoza de los Monteros, Diana M.; Nieto-Torres, Amiel; Campion, Robin; Courtois, Loic; Lee, Peter D.

    2016-06-01

    During July 10th-11th 2015, Volcán de Colima, Mexico, underwent its most intense eruptive phase since its Subplinian-Plinian 1913 AD eruption. Production of scoria coincident with elevated fumarolic activity and SO2 flux indicate a significant switch of upper-conduit dynamics compared with the preceding decades of dome building and vulcanian explosions. A marked increase in rockfall events and degassing activity was observed on the 8th and 9th of July. On the 10th at 20:16 h (Local time = UTM - 6 h) a partial collapse of the dome generated a series of pyroclastic density currents (PDCs) that lasted 52 min and reached 9.1 km to the south of the volcano. The PDCs were mostly channelized by the Montegrande and San Antonio ravines, and produced a deposit with an estimated volume of 2.4 × 106 m3. Nearly 16 h after the first collapse, a second and larger collapse occurred which lasted 1 h 47 min. This second collapse produced a series of PDCs along the same ravines, reaching a distance of 10.3 km. The total volume calculated for the PDCs of the second event is 8.0 × 106 m3. Including associated ashfall deposits, the two episodes produced a total of 14.2 × 106 m3 of fragmentary material. The collapses formed an amphitheater-shaped crater open towards the south. We propose that the dome collapse was triggered by arrival of gas-rich magma to the upper conduit, which then boiled-over and sustained the PDCs. A juvenile scoria sample selected from the second partial dome collapse contains hornblende, yet at an order of magnitude less abundant (0.2%) than that of 1913, and exhibits reaction rims, whereas the 1913 hornblende is unreacted. At present there is no compelling petrologic evidence for imminent end-cycle activity observed at Volcán de Colima.

  16. Early effect of NEURAPAS® balance on current source density (CSD of human EEG

    Directory of Open Access Journals (Sweden)

    Koch Klaus

    2011-08-01

    Full Text Available Abstract Psychiatric patients often suffer from stress, anxiety and depression. Various plant extracts are known to fight stress (valerian, anxiety (passion flower or depression (St. John's wort. NEURAPAS® balance is a mixture of these three extracts and has been designed to cover this complex of psychiatric conditions. The study was initiated to quantitatively assess the effect of this combination on brain electric activity. Method Quantitative electroencephalogram (EEG current source density (CSD recording from 16 healthy male and female human volunteers (average age 49 years was used in a randomized, placebo-controlled cross over study. Recordings were performed 0. 5, 1. 5, 3 and 4 hours after administration of the preparations under the conditions of 6 min eyes open and 5 min d2 concentration test, mathematical calculation test and memory test, respectively. All variables (electric power within 6 frequency ranges at 17 electrode positions were fed into a linear discriminant analysis (eyes open condition. In the presence of mental load these variables were used to construct brain maps of frequency changes. Results Under the condition of mental load, centro-parietal spectral power remained statistically significantly lower within alpha1, alpha2 and beta1 frequencies in the presence of verum in comparison to placebo. Discriminant analysis revealed a difference to placebo 3 and 4 hours after intake of 6 tablets of NEURAPAS® balance. Data location within the polydimensional space was projected into the area of the effects of sedative and anti-depressive reference drugs tested earlier under identical conditions. Results appeared closer to the effects of fluoxetine than to St. John's wort. Conclusions Analysis of the neurophysiological changes following the intake of NEURAPAS® balance revealed a similarity of frequency changes to those of calming and anti-depressive drugs on the EEG without impairment of cognition. Trial registration Clinical

  17. Interpretation of very low frequency electromagnetic measurements in terms of normalized current density over variable topography

    Science.gov (United States)

    Singh, Anand; Sharma, S. P.

    2016-10-01

    A 2D inversion approach is developed to interpret VLF electromagnetic measurement recorded over variable topography. To depict the variable topography accurately, an octree mesh discretization is incorporated. Subsurface structure is modeled in terms of apparent current density distribution and compared with the inversion results for actual resistivity distribution obtained using numerical techniques. The study demonstrates that the results obtained using both approaches (current density and resistivity distribution) are comparable, but due to analytical expression, current density imaging is faster. The conjugate gradient method is used to reduce the computation time and storage space when solving the matrix equations, resulting in feasible and practical imaging inversion of VLF data. The preconditioned matrix, which is determined by the distances between the blocks and observation points, has an important function in improving the resolution. In case of flat earth, preconditioned conjugate gradient inversion of data results in images that are comparable to those obtained using resistivity inversion. We also test whether topography variation in the order of skin depth is significant to incorporate topography in the modeling. The example of a topographical field VLF data inversion shows the efficacy of the presented approach to appraise the subsurface structure in terms of current density.

  18. Time-dependent current-density-functional theory for the metallic response of solids

    NARCIS (Netherlands)

    Romaniello, P; de Boeij, PL

    2005-01-01

    We extend the formulation of time-dependent current-density-functional theory for the linear response properties of dielectric and semi-metallic solids [Kootstra , J. Chem. Phys. 112, 6517 (2000)] to treat metals as well. To achieve this, the Kohn-Sham response functions have to include both interba

  19. Time-dependent current-density-functional theory for the metallic response of solids

    NARCIS (Netherlands)

    Romaniello, P; de Boeij, PL

    We extend the formulation of time-dependent current-density-functional theory for the linear response properties of dielectric and semi-metallic solids [Kootstra , J. Chem. Phys. 112, 6517 (2000)] to treat metals as well. To achieve this, the Kohn-Sham response functions have to include both

  20. The Keldysh formalism applied to time-dependent current-density-functional theory

    NARCIS (Netherlands)

    Gidopoulos, NI; Wilson, S

    2003-01-01

    In this work we demonstrate how to derive the Kohn-Sham equations of time-dependent current-density functional theory from a generating action functional defined on a Keldysh time contour. These Kohn-Sham equations contain an exchange-correlation contribution to the vector potential. For this

  1. Advanced Tokamak current density profiles for non-inductive Tore Supra operation

    Energy Technology Data Exchange (ETDEWEB)

    Kazarian-Vibert, F.; Litaudon, X.; Arslanbekov, R.; Bibet, P.; Froissard, P.; Goniche, M.; Hoang, G.T.; Joffrin, E.; Moreau, D.; Peysson, Y.; Rey, G. [Association Euratom-CEA, Centre d`Etudes de Cadarache, 13 - Saint-Paul-lez-Durance (France). Dept. de Recherches sur la Fusion Controlee

    1995-12-31

    This document deals with the advanced Tokamak concept concerning self consistent hollow current density profiles. Several Lower Hybrid experiments performed on Tore Supra are presented: the feasibility of the constant-flux operation mode is demonstrated and a new improved confinement regime with a reversed shear has been obtained. (TEC). 12 refs., 5 figs.

  2. Degradation of Solid Oxide Electrolysis Cells Operated at High Current Densities

    DEFF Research Database (Denmark)

    Tao, Youkun; Ebbesen, Sune Dalgaard; Mogensen, Mogens Bjerg

    2014-01-01

    In this work the durability of solid oxide cells for co-electrolysis of steam and carbon dioxide (45 % H2O + 45 % CO2 + 10 % H2) at high current densities was investigated. The tested cells are Ni-YSZ electrode supported, with a YSZ electrolyte and either a LSM-YSZ or LSCF-CGO oxygen electrode...

  3. Behaviour of bipolar membranes at high current density. Water diffusion limitation

    NARCIS (Netherlands)

    Krol, J.J.; Jansink, M.G.J.; Wessling, Matthias; Strathmann, H.

    1998-01-01

    In this paper the behaviour of bipolar membranes at very high current density is discussed. Current–voltage curves are determined, both for the Tokuyama Soda BP-1 and the WSI Technologies bipolar membrane. The current–voltage curves are characterised by an inflection point at which a drastic

  4. High current density in light-emitting transistors of organic single crystals

    NARCIS (Netherlands)

    Takenobu, Taishi; Bisri, Satria Zulkarnaen; Takahashi, Tetsuo; Yahiro, Masayuki; Adachi, Chihaya; Iwasa, Yoshihiro

    2008-01-01

    We measured the external electroluminescence quantum efficiency (eta(ext)) in light-emitting field-effect transistors (LETs) made of organic single crystals and found that, in the ambipolar transport region, eta(ext) is not degraded up to several hundreds A/cm(2) current-density range, which is 2 or

  5. Particle image velocimetry measurements and numerical modeling of a saline density current

    CSIR Research Space (South Africa)

    Gerber, G

    2011-03-01

    Full Text Available Particle image velocimetry scalar measurements were carried out on the body of a stably stratified density current with an inlet Reynolds number of 2,300 and bulk Richardson number of 0.1. These measurements allowed the mass and momentum transport...

  6. Model Predictive Control with Integral Action for Current Density Profile Tracking in NSTX-U

    Science.gov (United States)

    Ilhan, Z. O.; Wehner, W. P.; Schuster, E.; Boyer, M. D.

    2016-10-01

    Active control of the toroidal current density profile may play a critical role in non-inductively sustained long-pulse, high-beta scenarios in a spherical torus (ST) configuration, which is among the missions of the NSTX-U facility. In this work, a previously developed physics-based control-oriented model is embedded in a feedback control scheme based on a model predictive control (MPC) strategy to track a desired current density profile evolution specified indirectly by a desired rotational transform profile. An integrator is embedded into the standard MPC formulation to reject various modeling uncertainties and external disturbances. Neutral beam powers, electron density, and total plasma current are used as actuators. The proposed MPC strategy incorporates various state and actuator constraints directly into the control design process by solving a constrained optimization problem in real-time to determine the optimal actuator requests. The effectiveness of the proposed controller in regulating the current density profile in NSTX-U is demonstrated in closed-loop nonlinear simulations. Supported by the US DOE under DE-AC02-09CH11466.

  7. Dissipative particle dynamics simulation for the density currents of polymer fluids

    Science.gov (United States)

    Li, Yanggui; Geng, Xingguo; Liu, Zhijun; Liu, Qingsheng; Ouyang, Jie

    2016-11-01

    In this work, the two-dimensional lock-exchange density currents of polymer fluids are numerically investigated using dissipative particle dynamics (DPD) at the mesoscale particle level. A modified finitely extensible nonlinear elastic (FENE) chain model is chosen to describe the polymer system, which perfectly depicts not only the elastic tension but also the elastic repulsion between the adjacent beads with bond length as the equilibrium length of one segment. Through the model and numerical simulation, we analyze the dynamics behavior of the density currents of polymer fluids. A comparison with its Newtonian counterpart suggests that the interface between two polymer fluids is more smoothed, and the front structure is different from the Newtonian case because the Kelvin-Helmholtz instability and cleft instability are suppressed by the polymer. Besides, we also probe the influences of polymer volume concentration, chain length and extensibility on the density currents. These simulation results show that increasing any of the parameters, concentration, chain length, and extensibility, the inhibiting effect of polymer on the density currents becomes more significant.

  8. Contributions for the modelling of submarine cables – current density and simplified modelling of wired layers

    DEFF Research Database (Denmark)

    Silva, Filipe Miguel Faria da; Bak, Claus Leth; Ebdrup, Thomas

    2015-01-01

    This article researches two topics relevant for the development of accurate formulae able to estimate the ampacity of HVAC submarine cables. Simplified formulae for estimating the current density distribution, which can be used for theoretical analyses, are developed and compared with the exact...

  9. Investigation of the Critical Current Density of YBaCuO high-temperature Superconductor Ceramic

    OpenAIRE

    METSKHVARISHVILI, I. R.; KEKELIDZE, N. P.; METSKHVARISHVILI, M. R.

    2002-01-01

    The method of high harmonics is used to investigate penetration of low magnetic fields within the Y1Ba2Cu3O7 high-temperature superconductor ceramic. Given experimental results are explained by the modal dependencies between the value of critical current density and the magnetic induction B: jc(B) = jc(0){\\frac{{B02}} {{B02 + B2}}}.

  10. Influence of electropolishing current densities on sulfur generation at niobium surface

    Energy Technology Data Exchange (ETDEWEB)

    Tyagi, P.V., E-mail: tyagipv@ornl.gov [The Graduate University for Advanced Studies, Tsukuba, Ibaraki (Japan); Nishiwaki, M.; Noguchi, T.; Sawabe, M.; Saeki, T.; Hayano, H.; Kato, S. [KEK, High Energy Accelerator Research Organization, Tsukuba, Ibaraki (Japan)

    2013-11-15

    We report the effect of different current densities on sulfur generation at Nb surface in the electropolishing (EP) with aged electrolyte. In this regard, we conducted a series of electropolishing (EP) experiments in aged EP electrolyte with high (≈50 mA/cm{sup 2}) and low (≈30 mA/cm{sup 2}) current densities on Nb surfaces. The experiments were carried out both for laboratory coupons and a real Nb single cell cavity with six witness samples located at three typical positions (equator, iris and beam pipe). Sample's surfaces were investigated by XPS (X-ray photoelectron spectroscopy), SEM (scanning electron microscope) and EDX (energy dispersive X-ray spectroscopy). The surface analysis showed that the EP with a high current density produced a huge amount of sulfate/sulfite particles at Nb surface whereas the EP with a low current density was very helpful to mitigate sulfate/sulfite at Nb surface in both the experiments.

  11. Electrical safety in spinal cord stimulation: current density analysis by computer modeling

    NARCIS (Netherlands)

    Wesselink, W.A.; Holsheimer, J.

    1995-01-01

    The possibility of tissue damage in spinal cord stimulation was investigated in a computer modeling study. A decrease of the electrode area in monopolar stimulation resulted in an increase of the current density at the electrode surface. When comparing the modeling results with experimental data

  12. Electrochemical impedance spectroscopy analysis of porous silicon prepared by photo-electrochemical etching: current density effect

    Science.gov (United States)

    Husairi, F. S.; Rouhi, J.; Eswar, K. A.; Zainurul, A. Z.; Rusop, M.; Abdullah, S.

    2014-09-01

    Electrical impedance characteristics of porous silicon nanostructures (PSiNs) in frequency function were studied. PSiNs were prepared through photo-electrochemical etching method at various current densities (15-40 mA/cm2) and constant etching time. The atomic force microscope images of PSiNs show that pore diameter and roughness increase when current density increases to 35 mA/cm2. The surface roughness subsequently decreases because of continuous etching of pillars, and a second etching process occurs. Photoluminescence spectra show blue and red shift with increasing applied current density that is attributed to PSiNs size. Variations of electrical resistance and capacitance values of PSiNs were measured using electrochemical impedance spectroscopy analysis. These results indicate that PSiNs prepared at 20 mA/cm2 current density have uniform porous structures with a large number of pillars. Furthermore, this PSiNs structure influences large values of charge transfer resistance and double layer capacitance, indicating potential application in sensors.

  13. Faraday-effect polarimeter-interferometer system for current density measurement on EAST.

    Science.gov (United States)

    Liu, H Q; Jie, Y X; Ding, W X; Brower, D L; Zou, Z Y; Li, W M; Wang, Z X; Qian, J P; Yang, Y; Zeng, L; Lan, T; Wei, X C; Li, G S; Hu, L Q; Wan, B N

    2014-11-01

    A multichannel far-infrared laser-based POlarimeter-INTerferometer (POINT) system utilizing the three-wave technique is under development for current density and electron density profile measurements in the EAST tokamak. Novel molybdenum retro-reflectors are mounted in the inside wall for the double-pass optical arrangement. A Digital Phase Detector with 250 kHz bandwidth, which will provide real-time Faraday rotation angle and density phase shift output, have been developed for use on the POINT system. Initial calibration indicates the electron line-integrated density resolution is less than 5 × 10(16) m(-2) (∼2°), and the Faraday rotation angle rms phase noise is <0.1°.

  14. Finite temperature fermion condensate, charge and current densities in a (2+1)-dimensional conical space

    Energy Technology Data Exchange (ETDEWEB)

    Bellucci, S. [INFN, Laboratori Nazionali di Frascati, Frascati (Italy); Bezerra de Mello, E.R. [Universidade Federal da Parai ba, Departamento de Fisica, 58.059-970, Joao Pessoa, PB (Brazil); Braganca, E. [INFN, Laboratori Nazionali di Frascati, Frascati (Italy); Universidade Federal da Parai ba, Departamento de Fisica, 58.059-970, Joao Pessoa, PB (Brazil); Saharian, A.A. [Yerevan State University, Department of Physics, Yerevan (Armenia)

    2016-06-15

    We evaluate the fermion condensate and the expectation values of the charge and current densities for a massive fermionic field in (2+1)-dimensional conical spacetime with a magnetic flux located at the cone apex. The consideration is done for both irreducible representations of the Clifford algebra. The expectation values are decomposed into the vacuum expectation values and contributions coming from particles and antiparticles. All these contributions are periodic functions of the magnetic flux with the period equal to the flux quantum. Related to the non-invariance of the model under the parity and time-reversal transformations, the fermion condensate and the charge density have indefinite parity with respect to the change of the signs of the magnetic flux and chemical potential. The expectation value of the radial current density vanishes. The azimuthal current density is the same for both the irreducible representations of the Clifford algebra. It is an odd function of the magnetic flux and an even function of the chemical potential. The behavior of the expectation values in various asymptotic regions of the parameters are discussed in detail. In particular, we show that for points near the cone apex the vacuum parts dominate. For a massless field with zero chemical potential the fermion condensate and charge density vanish. Simple expressions are derived for the part in the total charge induced by the planar angle deficit and magnetic flux. Combining the results for separate irreducible representations, we also consider the fermion condensate, charge and current densities in parity and time-reversal symmetric models. Possible applications to graphitic nanocones are discussed. (orig.)

  15. Laboratory study of magnetic reconnection with a density asymmetry across the current sheet.

    Science.gov (United States)

    Yoo, Jongsoo; Yamada, Masaaki; Ji, Hantao; Jara-Almonte, Jonathan; Myers, Clayton E; Chen, Li-Jen

    2014-08-29

    The effects of a density asymmetry across the current sheet on anti-parallel magnetic reconnection are studied systematically in a laboratory plasma. Despite a significant density ratio of up to 10, the in-plane magnetic field profile is not significantly changed. On the other hand, the out-of-plane Hall magnetic field profile is considerably modified; it is almost bipolar in structure with the density asymmetry, as compared to quadrupolar in structure with the symmetric configuration. Moreover, the ion stagnation point is shifted to the low-density side, and the electrostatic potential profile also becomes asymmetric with a deeper potential well on the low-density side. Nonclassical bulk electron heating together with electromagnetic fluctuations in the lower hybrid frequency range is observed near the low-density-side separatrix. The dependence of the ion outflow and reconnection electric field on the density asymmetry is measured and compared with theoretical expectations. The measured ion outflow speeds are about 40% of the theoretical values.

  16. Conductivity and current density image reconstruction using harmonic Bz algorithm in magnetic resonance electrical impedance tomography.

    Science.gov (United States)

    Oh, Suk Hoon; Lee, Byung Il; Woo, Eung Je; Lee, Soo Yeol; Cho, Min Hyoung; Kwon, Ohin; Seo, Jin Keun

    2003-10-07

    Magnetic resonance electrical impedance tomography (MREIT) is to provide cross-sectional images of the conductivity distribution sigma of a subject. While injecting current into the subject, we measure one component Bz of the induced magnetic flux density B = (Bx, By, Bz) using an MRI scanner. Based on the relation between (inverted delta)2 Bz and inverted delta sigma, the harmonic Bz algorithm reconstructs an image of sigma using the measured Bz data from multiple imaging slices. After we obtain sigma, we can reconstruct images of current density distributions for any given current injection method. Following the description of the harmonic Bz algorithm, this paper presents reconstructed conductivity and current density images from computer simulations and phantom experiments using four recessed electrodes injecting six different currents of 26 mA. For experimental results, we used a three-dimensional saline phantom with two polyacrylamide objects inside. We used our 0.3 T (tesla) experimental MRI scanner to measure the induced Bz. Using the harmonic Bz algorithm, we could reconstruct conductivity and current density images with 82 x 82 pixels. The pixel size was 0.6 x 0.6 mm2. The relative L2 errors of the reconstructed images were between 13.8 and 21.5% when the signal-to-noise ratio (SNR) of the corresponding MR magnitude images was about 30. The results suggest that in vitro and in vivo experimental studies with animal subjects are feasible. Further studies are requested to reduce the amount of injection current down to less than 1 mA for human subjects.

  17. Fourier Path Integral Monte Carlo Method for the Calculation of the Microcanonical Density of States

    CERN Document Server

    Freeman, D L; Freeman, David L.

    1994-01-01

    Using a Hubbard-Stratonovich transformation coupled with Fourier path integral methods, expressions are derived for the numerical evaluation of the microcanonical density of states for quantum particles obeying Boltzmann statistics. A numerical algorithmis suggested to evaluate the quantum density of states and illustrated on a one-dimensional model system.

  18. Applications of density functional theory calculations to selected problems in hydrocarbon processing

    Science.gov (United States)

    Nabar, Rahul

    Recent advances in theoretical techniques and computational hardware have made it possible to apply Density Functional Theory (DFT) methods to realistic problems in heterogeneous catalysis. Hydrocarbon processing is economically, and strategically, a very important industrial sector in today's world. In this thesis, we employ DFT methods to examine several important problems in hydrocarbon processing. Fischer Tropsch Synthesis (FTS) is a mature technology to convert synthesis gas derived from coal, natural-gas or biomass into liquid fuels, specifically diesel. Iron is an active FTS catalyst, but the absence of detailed reaction mechanisms make it difficult to maximize activity and optimize product distribution. We evaluate thermochemistry, kinetics and Rate Determining Steps (RDS) for Fischer Tropsch Synthesis on several models of Fe catalysts: Fe(110), Fe(211) and Pt promoted Fe(110). Our studies indicated that CO-dissociation is likely to be the RDS under most reaction conditions, but the DFT-calculated activation energy ( Ea) for direct CO dissociation was too large to explain the observed catalyst activity. Consequently we demonstrate that H-assisted CO-dissociation pathways are competitive with direct CO dissociation on both Co and Fe catalysts and could be responsible for a major fraction of the reaction flux (especially at high CO coverages). We then extend this alternative mechanistic model to closed-packed facets of nine transition metal catalysts (Fe, Co, Ni, Ru, Rh, Pd, Os, Ir and Pt). H-assisted CO dissociation offers a kinetically easier route on each of the metals studied. DFT methods are also applied to another problem from the petroleum industry: discovery of poison-resistant, bimetallic, alloy catalysts (poisons: C, S, CI, P). Our systematic screening studies identify several Near Surface Alloys (NSAs) that are expected to be highly poison-resistant yet stable and avoiding adsorbate induced reconstruction. Adsorption trends are also correlated with

  19. Ab initio quasi-particle approximation bandgaps of silicon nanowires calculated at density functional theory/local density approximation computational effort

    Energy Technology Data Exchange (ETDEWEB)

    Ribeiro, M., E-mail: ribeiro.jr@oorbit.com.br [Office of Operational Research for Business Intelligence and Technology, Principal Office, Buffalo, Wyoming 82834 (United States)

    2015-06-21

    Ab initio calculations of hydrogen-passivated Si nanowires were performed using density functional theory within LDA-1/2, to account for the excited states properties. A range of diameters was calculated to draw conclusions about the ability of the method to correctly describe the main trends of bandgap, quantum confinement, and self-energy corrections versus the diameter of the nanowire. Bandgaps are predicted with excellent accuracy if compared with other theoretical results like GW, and with the experiment as well, but with a low computational cost.

  20. Nanoscale Imaging of Current Density with a Single-Spin Magnetometer.

    Science.gov (United States)

    Chang, K; Eichler, A; Rhensius, J; Lorenzelli, L; Degen, C L

    2017-03-24

    Charge transport in nanostructures and thin films is fundamental to many phenomena and processes in science and technology, ranging from quantum effects and electronic correlations in mesoscopic physics, to integrated charge- or spin-based electronic circuits, to photoactive layers in energy research. Direct visualization of the charge flow in such structures is challenging due to their nanometer size and the itinerant nature of currents. In this work, we demonstrate noninvasive magnetic imaging of current density in two-dimensional conductor networks including metallic nanowires and carbon nanotubes. Our sensor is the electronic spin of a diamond nitrogen-vacancy center attached to a scanning tip and operated under ambient conditions. Using a differential measurement technique, we detect DC currents down to a few μA with a current density noise floor of ∼2 × 10(4) A/cm(2). Reconstructed images have a spatial resolution of typically 50 nm, with a best-effort value of 22 nm. Current density imaging offers a new route for studying electronic transport and conductance variations in two-dimensional materials and devices, with many exciting applications in condensed matter physics and materials science.

  1. High temperature and current density induced degradation of multi-layer graphene

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Baoming; Haque, M. A., E-mail: mah37@psu.edu [Mechanical and Nuclear Engineering, The Pennsylvania State University, 314, Leonhard Building, University Park, Pennsylvania 16802 (United States); Mag-isa, Alexander E.; Kim, Jae-Hyun [Korea Institute of Machinery and Materials, 156 Gajungbuk-ro, Yuseong-gu, Daejeon 305-343 (Korea, Republic of); Lee, Hak-Joo [Korea Institute of Machinery and Materials, 156 Gajungbuk-ro, Yuseong-gu, Daejeon 305-343 (Korea, Republic of); Center for Advanced Meta-Materials (CAMM), 156 Gajungbuk-ro, Yuseong-gu, Daejeon 305-343 (Korea, Republic of)

    2015-10-19

    We present evidence of moderate current density, when accompanied with high temperature, promoting migration of foreign atoms on the surface of multi-layer graphene. Our in situ transmission electron microscope experiments show migration of silicon atoms at temperatures above 800 °C and current density around 4.2 × 10{sup 7} A/cm{sup 2}. Originating from the micro-machined silicon structures that clamp the freestanding specimen, the atoms are observed to react with the carbon atoms in the multi-layer graphene to produce silicon carbide at temperatures of 900–1000 °C. In the absence of electrical current, there is no migration of silicon and only pyrolysis of polymeric residue is observed.

  2. Effects of current density on preparation of grainy electrolytic manganese dioxide

    Institute of Scientific and Technical Information of China (English)

    GUO Hua-jun; ZHU Bing-quan; LI Xin-hai; ZHANG Xin-ming; WANG Zhi-xing; PENG Wen-jie; LIU Lu-ping

    2005-01-01

    Grainy electrolytic manganese dioxide was prepared by electrodeposition in a 0.9 mol/L MnSO4 and 2.5 mol/L H2SO4 solution. The structure, particle size and appearance of the grainy electrolytic manganese dioxide were determined by powder X-ray diffraction, laser particle size analysis and scanning electron micrographs measurements. Current density has important effects on cell voltage, anodic current efficiency and particle size of the grainy electrolytic manganese dioxide, and the optimum current density is 30 A/dm 2. The grainy electrolytic manganese dioxide electrodeposited under the optimum conditions consists of γ-MnO2 with an orthorhombic lattice structure; the grainy electrolytic manganese dioxide has a spherical or sphere-like appearance and a narrow particle size distribution with an average particle diameter of 7.237 μm.

  3. Transport, deposition, and liftoff in laboratory density currents composed of hot particles in air

    Science.gov (United States)

    Andrews, B. J.; Manga, M.

    2010-12-01

    Understanding the dynamics of transport, deposition, and air entrainment in pyroclastic density currents (PDCs) is required for accurate predictions of future current behaviors and interpretations of ancient deposits, but directly observing the interiors of natural PDCs is effectively impossible. We model PDCs with scaled, hot, particle-laden density currents generated in a 6 m long, 0.6 m wide, 1.8 m tall air-filled tank. Comparison of relevant scaling between our experiments and natural PDCs indicates that we are accurately capturing much of the dynamics of dilute PDCs: * Reynolds numbers of our experiments are lower than natural currents, 10^3 compared to 10^6, but still fully turbulent; * Densimetric and Thermal Richardson numbers are of O(1) in both natural and modeled currents; * Stokes and settling numbers for particles in the experiments fall within the expected range for natural PDCs. Conditions within the tank are monitored with temperature and humidity probes. Experiments are illuminated with sheet lighting, and recorded with high-definition video cameras. In general, currents have average velocities of 10-20 cm/s, initial thicknesses of 10-20 cm (although thickness greatly increases as currents entrain and expand air), and run out or lift off distances of 3-5 m. Large Kelvin-Helmholtz type eddies usually form along the top of the current immediately behind the head; these vortices are similar in size to the total current thickness. In currents that lift off, the distal current end typically retreats with time. Preliminary results suggest that lift off distance decreases with increasing thermal Richardson number. Analysis of turbulent structures indicates that the current heads are dominated by large coherent structures with length scales, L, comparable to the current thickness. Within 5-10 L of the current fronts, sequences of similar large eddies often occur. At greater distances behind the current fronts, turbulent structures become smaller and less

  4. A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane

    DEFF Research Database (Denmark)

    Paidarová, Ivana; Sauer, Stephan P. A.

    2012-01-01

    We have compared the performance of density functional theory (DFT) using five different exchange-correlation functionals with four coupled cluster theory based wave function methods in the calculation of geometrical derivatives of the polarizability tensor of methane. The polarizability gradient...

  5. The formulation and implementation of analytic energy gradients for periodic density functional calculations with STO/NAO Bloch basis set

    NARCIS (Netherlands)

    Kadantsev, Eugene S.; Klooster, Rob; De Boeij, Paul L.; Ziegler, Tom

    2007-01-01

    Analytic energy gradients with respect to atomic coordinates for systems with translational invariance are formulated within the framework of Kohn-Sham Density Functional Theory. The energy gradients are implemented in the BAND program for periodic DFT calculations which directly employs a Bloch bas

  6. Adsorption and Reaction of CO on (100) Surface of SrTiO3 by Density Function Theory Calculation

    Institute of Scientific and Technical Information of China (English)

    YUN Jiang-Ni; ZHANG Zhi-Yong; ZHANG Fu-Chun

    2008-01-01

    Adsorption and reaction of CO on two possible terminations of SrTi03 (100) surface are investigated by the first-principles calculation of plane wave ultrasoft pseudopotential based on the density function theory. The adsorption energy, Mulliken population analysis, density of states (DOS) and electronic density difference of CO on SrTi03 (100) surface, which have never been investigated before as far as we know are performed. The calculated results reveal that the Ti-CO orientation is the most stable configuration and the adsorption energy (0.449eV) is quite small. CO molecules adsorb weakly on the SrTiO3 (100) surface, there is predominantly electrostatic attraction between CO and the surface rather than a chemical bonding mechanism.

  7. Comparison between the magnetic and transport critical current densities in high critical current density melt-textured yttrium barium copper-oxide

    Science.gov (United States)

    Gao, L.; Meng, R. L.; Xue, Y. Y.; Hor, P. H.; Chu, C. W.

    1991-01-01

    Using a recently developed pulsed critical current density (Jc) measuring system, the Jc of the high-Jc melt-textured YBa2Cu3O(7-delta) (Y123) bulk samples has been determined. I-V curves with a voltage resolution of 0.5 microV were obtained, and transport Jc's along the a-b plane as high as 7.2 x 10 to the 4th A/sq cm were extracted. These results are comparable to the values obtained magnetically. On the other hand, transport Jc along the c axis were found to be two orders of magnitude smaller, even though the magnetic Jc along the c axis is only about five times smaller than Jc along the a-b plane. It is suggested that for the high-temperature superconducting materials which are highly anisotropic, caution should be taken when using the nontransport magnetic methods to determine Jc.

  8. Spectroscopic investigations of 2,5-Difluoronitrobenzene using Hartree-Fock (HF) and density functional theory (DFT) calculations

    Science.gov (United States)

    Saravanan, S. P.; Sankar, A.; Parimala, K.

    2017-01-01

    The complete structural and vibrational analysis of the 2,5-Difluoronitrobenzene (DNB) was carried out by Hartree-Fock (HF) and density functional theory (DFT) method (B3LYP) with 6-311++G (d,p) basis set. The fundamental vibrations are assigned on the basis of the potential energy distribution (PED) of the vibrational modes calculated with scaled quantum mechanics (SQM) method. Using the time-dependent density functional theory (TD-DFT) method, electronic absorption spectra of the title compound have been predicted and a good agreement with the experimental ones is determined. 13C and 1H NMR spectra were recorded and chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. The hyperconjugative interaction energy (E(2)) and electron densities of donor (i) and acceptor (j) bonds were calculated using natural bond orbital (NBO) analysis. In addition, molecular electrostatic potential (MEP) and atomic charges were calculated using B3LYP/6-311++G (d,p) level of theory. Moreover, thermodynamic properties (heat capacities, entropy, enthalpy and Gibb's free energy) of the title compound at different temperatures were calculated.

  9. A new model analysis of the third harmonic voltage in inductive measurement for critical current density of superconducting films

    Institute of Scientific and Technical Information of China (English)

    Zhang Xu; Wu Zhi-Zhen; Zhou Tie-Ge; He Ming; Zhao Xin-Jie; Yan Shao-Lin; Fang Lan

    2011-01-01

    The critical current density Jc is one of the most important parameters of high temperature superconducting films in superconducting applications, such as superconducting filter and superconducting Josephson devices. This paper presents a new model to describe inhomogeneous current distribution throughout the thickness of superconducting films applying magnetic field by solving the differential equation derived from Maxwell equation and the second London equation. Using this model, it accurately calculates the inductive third-harmonic voltage when the film applying magnetic field with the inductive measurement for Jc. The theoretic curve is consistent with the experimental results about measuring superconducting film, especially when the third-harmonic voltage just exceeds zero. The Jc value of superconducting films determined by the inductive method is also compared with results measured by four-probe transport method. The agreements between inductive method and transport method are very good.

  10. Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results

    DEFF Research Database (Denmark)

    Kleis, Jesper; Schröder, Elsebeth; Hyldgaard, Per

    2008-01-01

    The dispersive interaction between nanotubes is investigated through ab initio theory calculations and in an analytical approximation. A van der Waals density functional (vdW-DF) [M. Dion et al., Phys. Rev. Lett. 92, 246401 (2004)] is used to determine and compare the binding of a pair of nanotubes...... for the nanotube-crystal binding energy can be approximated by a sum of nanotube-pair interactions when these are calculated in vdW-DR This observation suggests a framework for an efficient implementation of quantum-physical modeling of the carbon nanotube bundling in more general nanotube bundles, including...... as well as in a nanotube crystal. To analyze the interaction and determine the importance of morphology, we further compare results of our ab initio calculations to a simple analytical result,that we obtain for a pair of well-separated nanotubes. In contrast to traditional density functional theory...

  11. Stochastic method for calculating the ground-state one-body density matrix of trapped Bose particles in one dimension

    Science.gov (United States)

    Buchman, Omri; Baer, Roi

    2017-09-01

    The one-body density matrix (OBDM) is a fundamental contraction of the Bose-Einstein condensate wave function, encapsulating its one-body properties. It serves as a major analysis tool with which the condensed component of the density can be identified. Despite its cardinal importance, calculating the ground-state OBDM of trapped interacting bosons is a challenge and to date OBDM calculations have been published only for homogeneous systems or for trapped weakly interacting bosons. In this paper we discuss an approach for computing the OBDM based on a double-walker diffusion Monte Carlo random walk coupled with a stochastic permanent calculation. We here describe the method and study some of its statistical convergence and properties applying it to some model systems.

  12. Thermodynamics of lithium intercalation into graphite studied using density functional theory calculations incorporating van der Waals correlation and uncertainty estimation

    CERN Document Server

    Pande, Vikram

    2016-01-01

    Graphite is the most widely used and among the most widely-studied anode materials for lithium-ion batteries. Lithium intercalation into graphite has been extensively studied theoretically using density functional theory (DFT) calculations, complemented by experimental studies through X-ray diffraction, spectroscopy, optical imaging and other techniques. However, previous theoretical studies have not directly included van der Waals (vdW) interactions in their density functional theory calculations and vdW interactions play a crucial role in determining the stable phases. In this work, we present a first principles based model using DFT calculations, employing Bayesian Error Estimation Functional with van der Waals (BEEF-vdW) as the exchange correlation functional, and statistical thermodynamics to determine the phase transformations and subsequently, the thermodynamic intercalation potential diagram. We explore the entire configurational phase space by determining the important interactions and applying clust...

  13. Broken symmetry approach to density functional calculation of magnetic anisotropy or zero field splittings for multinuclear complexes with antiferromagnetic coupling.

    Science.gov (United States)

    van Wüllen, Christoph

    2009-10-29

    Antiferromagnetic coupling in multinuclear transition metal complexes usually leads to electronic ground states that cannot be described by a single Slater determinant and that are therefore difficult to describe by Kohn-Sham density functional methods. Density functional calculations in such cases are usually converged to broken symmetry solutions which break spin and, in many cases, also spatial symmetry. While a procedure exists to extract isotropic Heisenberg (exchange) coupling constants from such calculations, no such approach is yet established for the calculation of magnetic anisotropy energies or zero field splitting parameters. This work proposes such a procedure. The broken symmetry solutions are not only used to extract the exchange couplings but also single-ion D tensors which are then used to construct a (phenomenological) spin Hamiltonian, from which the magnetic anisotropy and the zero-field energy levels can be computed. The procedure is demonstrated for a bi- and a trinuclear Mn(III) model compound.

  14. Use of catalytic anodes for zinc electrowinning at high current densities from purified electrolytes

    Energy Technology Data Exchange (ETDEWEB)

    Bestetti, M.; Ducati, U. [Polytechnic of Milan, Dept. of Applied Physical Chemistry, Milan (Italy); Kelsall, G.H. [T.H. Huxley School, Imperial College, London (United Kingdom); Li, G. [Cominco Research, Cominco Limited, Trail, British Columbia (Canada); Guerra, E. [Univ. of British Columbia, Dept. of Metals and Materials Engineering, Victoria, British Columbia (Canada)

    2001-07-01

    Substantial energy savings are possible in zinc electrowinning by substituting catalytic oxygen evolution anodes for conventional lead-silver anodes. However, it is well known that the harmful effects of impurities usually present in zinc electrolyte solutions limit the service life of catalytic anodes, though their purification by solvent extraction could obviate such problems. Laboratory-scale zinc deposition experiments, with synthetic electrolytes have been performed to determine the effects of current density, temperature, and electrolyte composition on cell voltages and current efficiencies. These data sets were used in an assessment of the optimum design parameters of the tank house. Zinc electrowinning at high current densities (higher than 2000 A/m{sup 2}) using catalytic anodes and purified solutions (e.g., by solvent extraction), is proposed as an alternative to the conventional process, which is based on lead-silver anodes working at relatively low current densities (ca. 500 A/m{sup 2}). Finally, a system for continuous deposition and stripping of the metal is discussed. (author)

  15. Responsivity Dependent Anodization Current Density of Nanoporous Silicon Based MSM Photodetector

    Directory of Open Access Journals (Sweden)

    Batool Eneaze B. Al-Jumaili

    2016-01-01

    Full Text Available Achieving a cheap and ultrafast metal-semiconductor-metal (MSM photodetector (PD for very high-speed communications is ever-demanding. We report the influence of anodization current density variation on the response of nanoporous silicon (NPSi based MSM PD with platinum (Pt contact electrodes. Such NPSi samples are grown from n-type Si (100 wafer using photoelectrochemical etching with three different anodization current densities. FESEM images of as-prepared samples revealed the existence of discrete pores with spherical and square-like shapes. XRD pattern displayed the growth of nanocrystals with (311 lattice orientation. The nanocrystallite sizes obtained using Scherrer formula are found to be between 20.8 nm and 28.6 nm. The observed rectifying behavior in the I-V characteristics is ascribed to the Pt/PSi/n-Si Schottky barrier formation, where the barrier height at the Pt/PSi interface is estimated to be 0.69 eV. Furthermore, this Pt/PSi/Pt MSM PD achieved maximum responsivity of 0.17 A/W and quantum efficiency as much as 39.3%. The photoresponse of this NPSi based MSM PD demonstrated excellent repeatability, fast response, and enhanced saturation current with increasing anodization current density.

  16. Density currents in the Chicago River: Characterization, effects on water quality, and potential sources

    Science.gov (United States)

    Jackson, P. Ryan; Garcia, Carlos M.; Oberg, Kevin A.; Johnson, Kevin K.; Garcia, Marcelo H.

    2008-01-01

    Bidirectional flows in a river system can occur under stratified flow conditions and in addition to creating significant errors in discharge estimates, the upstream propagating currents are capable of transporting contaminants and affecting water quality. Detailed field observations of bidirectional flows were made in the Chicago River in Chicago, Illinois in the winter of 2005-06. Using multiple acoustic Doppler current profilers simultaneously with a water-quality profiler, the formation of upstream propagating density currents within the Chicago River both as an underflow and an overflow was observed on three occasions. Density differences driving the flow primarily arise from salinity differences between intersecting branches of the Chicago River, whereas water temperature is secondary in the creation of these currents. Deicing salts appear to be the primary source of salinity in the North Branch of the Chicago River, entering the waterway through direct runoff and effluent from a wastewater-treatment plant in a large metropolitan area primarily served by combined sewers. Water-quality assessments of the Chicago River may underestimate (or overestimate) the impairment of the river because standard water-quality monitoring practices do not account for density-driven underflows (or overflows). Chloride concentrations near the riverbed can significantly exceed concentrations at the river surface during underflows indicating that full-depth parameter profiles are necessary for accurate water-quality assessments in urban environments where application of deicing salt is common.

  17. ABOUT TRACK CIRCUIT CALCULATION METHOD DEPENDENT ON FERROMAGNET PROPERTIES IN CONDITIONS OF TRACTION CURRENT NOISE INFLUENCE

    Directory of Open Access Journals (Sweden)

    A. Yu. Zhuravlev

    2016-02-01

    Full Text Available Purpose. The work is intended to investigate the electromagnetic processes in impedance bond in order to improve noise immunity of track circuits (TC for safe railway operation. Methodology. To achieve this purpose the methods of scientific analysis, mathematical modelling, experimental study, a large-scale simulation were used. Findings. The work examined the interference affecting the normal performance of track circuits. To a large extent, part of track circuit damages account for failures in track circuit equipment. Track circuit equipment is connected directly to the track line susceptible to traction current interference, which causes changes in its electrical characteristics and electromagnetic properties. Normal operability, performance of the main operating modes of the track circuit is determined by previous calculation of its performance and compilation of regulatory tables. The classical method for determination of track circuit parameters was analysed. The classical calculation method assumes representation of individual sections of the electrical track circuit using the quadripole network with known coefficients, usually in the A-form. Determining the coefficients of linear element circuit creates no metrological or mathematical difficulties. However, in circuits containing nonlinear ferromagnets (FM, obtaining the coefficients on the entire induction change range in the cores is quite a difficult task because the classical methods of idling (I and short circuit (SC are not acceptable. This leads to complicated methods for determining both the module and the arguments of quadripole network coefficients. Instead of the classical method, the work proposed the method for calculating the track circuit dependent on nonlinear properties of ferromagnets. Originality. The article examines a new approach to the calculation of TC taking into account the losses in ferromagnets (FM, without determination of equivalent circuit quadripole

  18. SU-E-J-19: Accuracy of Dual-Energy CT-Derived Relative Electron Density for Proton Therapy Dose Calculation

    Energy Technology Data Exchange (ETDEWEB)

    Mullins, J; Duan, X; Kruse, J; Herman, M [Mayo Clinic, Rochester, MN (United States); Bues, M [Mayo Clinic Arizona, Phoenix, AZ (United States)

    2014-06-01

    Purpose: To determine the suitability of dual-energy CT (DECT) to calculate relative electron density (RED) of tissues for accurate proton therapy dose calculation. Methods: DECT images of RED tissue surrogates were acquired at 80 and 140 kVp. Samples (RED=0.19−2.41) were imaged in a water-equivalent phantom in a variety of configurations. REDs were calculated using the DECT numbers and inputs of the high and low energy spectral weightings. DECT-derived RED was compared between geometric configurations and for variations in the spectral inputs to assess the sensitivity of RED accuracy versus expected values. Results: RED accuracy was dependent on accurate spectral input influenced by phantom thickness and radius from the phantom center. Material samples located at the center of the phantom generally showed the best agreement to reference RED values, but only when attenuation of the surrounding phantom thickness was accounted for in the calculation spectra. Calculated RED changed by up to 10% for some materials when the sample was located at an 11 cm radius from the phantom center. Calculated REDs under the best conditions still differed from reference values by up to 5% in bone and 14% in lung. Conclusion: DECT has previously been used to differentiate tissue types based on RED and Z for binary tissue-type segmentation. To improve upon the current standard of empirical conversion of CT number to RED for treatment planning dose calculation, DECT methods must be able to calculate RED to better than 3% accuracy throughout the image. The DECT method is sensitive to the accuracy of spectral inputs used for calculation, as well as to spatial position in the anatomy. Effort to address adjustments to the spectral calculation inputs based on position and phantom attenuation will be required before DECT-determined RED can achieve a consistent level of accuracy for application in dose calculation.

  19. A process study of the interaction of tidal currents, tidal mixing and density gradients in a region of freshwater influence

    Science.gov (United States)

    Xing, Jiuxing; Chen, Shengli

    2017-08-01

    A three dimensional unstructured grid model of the west coast of Britain is used to study the process of the interaction of tidal currents, tidal mixing and density gradient in the Liverpool Bay region. Calculations with M2 tidal forcing and omitting freshwater discharge show that tidal currents in the region are strong (of order 1 ms- 1), with tidal current ellipses essentially rectilinear in the surface and bottom. In the absence of tidal forcing, the freshwater is confined to a thin surface layer. With the inclusion of tidal mixing the surface layer thickens, and in the shallow water area mixed layer occupies the whole water depth. This has a significant effect of reducing its lateral spread. A detailed study of time series of velocity, salinity and turbulence reveals that at flood tide, more saline water is advected into the coastal region and rapid vertical mixing occurs, whereas at ebb tide, fresher water is advected over more saline water. The induced strong pycnocline uncouples surface and bottom layers leading to more circular tidal ellipses which rotate in opposite directions in the vertical, as found in observations. The three dimensional nature of the model reveals that this process involves both horizontal and vertical density gradients, and shows significant horizontal variability in the Liverpool Bay region.

  20. MHD Calculation of halo currents and vessel forces in NSTX VDEs

    Science.gov (United States)

    Breslau, J. A.; Strauss, H. R.; Paccagnella, R.

    2012-10-01

    Research tokamaks such as ITER must be designed to tolerate a limited number of disruptions without sustaining significant damage. It is therefore vital to have numerical tools that can accurately predict the effects of these events. The 3D nonlinear extended MHD code M3D [1] can be used to simulate disruptions and calculate the associated wall currents and forces. It has now been validated against halo current data from NSTX experiments in which vertical displacement events (VDEs) were deliberately induced by turning off vertical feedback control. The results of high-resolution numerical simulations at realistic Lundquist numbers show reasonable agreement with the data, supporting a model in which the most dangerously asymmetric currents and heat loads, and the largest horizontal forces, arise in situations where a fast-growing ideal 2,1 external kink mode is destabilized by the scraping-off of flux surfaces with safety factor q>2 during the course of the VDE. [4pt] [1] W. Park, et al., Phys. Plasmas 6 (1999) 1796.

  1. Determination of Exchange Current Density of U{sup 3+}/U Couple in LiCl-KCl Eutectic Mixture

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Inkyu [Korea Atomic Energy Research Institute, 1045 Daedeok-Daero, Yuseong, Daejeon (Korea, Republic of); Serrano, Brenda E.; Li, Selly X.; Hermann, Steven [Idaho National Laboratory, P.O. Box 1625, Idaho Falls, ID 83415 (United States); Phongikaroon, Supathorn [University of Idaho, Idaho Falls, 1776 Science Center Dr. Idaho Falls, ID 83402 (United States)

    2009-06-15

    During the spent metallic fuel electrorefining process, uranium is electrochemically dissolved from the anode basket to produce U{sup 3+} ion, which are then selectively reduced at the solid cathode. These anodic and cathodic reactions are assumed to be simple oxidation and reduction reactions of the U{sup 3+}/U couple. Despite numerous studies in this area, the basic electrochemical properties of this redox couple such as the exchange current density and charge transfer coefficient have not been thoroughly investigated, thus providing a motivation for this study. In the reported experiment, the exchange current density of the U{sup 3+}/U couple was measured in LiCl-KCl eutectic mixture at 500 deg. C by applying a linear polarization resistance technique. The UCl{sub 3} concentration was 1.54 x 10{sup -4} mol/cm{sup 3} and 0.51 wt% of Cd was present in the salt. This is due to the reaction of U metal with CdCl{sub 2} used to generate UCl{sub 3} in the salt. Four different metal wires - tungsten, carbon steel, stainless steel, and zirconium - were employed as the working electrode. Since the U{sup 3+}/U couple was assumed to be a one step reaction, obtained exchange current density values were anticipated to be almost identical. However, the results indicated that they were 584, 398, 204, and 202 A/m{sup 2} for tungsten, carbon steel, stainless steel, and zirconium, respectively. Though it is still not clear why these values were different, it may be due to the differences in the interaction between electrode materials and uranium metal. To evaluate the charge transfer coefficient of the U{sup 3+}/U couple, Tafel measurements were also carried out for each electrode material, but there were difficulties encountered with calculating the exact values. By applying the exchange current densities to Tafel results, however, the charge transfer coefficients of this couple for each electrode material could be calculated and were found to be in the range of 0.3 to 0.5. In

  2. Influences of urban fabric on pyroclastic density currents at Pompeii (Italy): 1. Flow direction and deposition

    Science.gov (United States)

    Gurioli, L.; Zanella, E.; Pareschi, M. T.; Lanza, R.

    2007-05-01

    To assess ways in which the products of explosive eruptions interact with human settlements, we performed volcanological and rock magnetic analyses on the deposits of the A.D. 79 eruption at the Pompeii excavations (Italy). During this eruption the Roman town of Pompeii was covered by 2.5 m of fallout pumice and then partially destroyed by pyroclastic density currents (PDCs). Anisotropy of magnetic susceptibility measurements performed on the fine matrix of the deposits allowed the quantification of the variations in flow direction and emplacement mechanisms of the parental PDCs that entered the town. These results, integrated with volcanological field investigations, revealed that the presence of buildings, still protruding through the fallout deposits, strongly affected the distribution and accumulation of the erupted products. All of the PDCs that entered the town, even the most dilute ones, were density stratified currents in which interaction with the urban fabric occurred in the lower part of the current. The degree of interaction varied mainly as a function of obstacle height and density stratification within the current. For examples, the lower part of the EU4pf current left deposits up to 3 m thick and was able to interact with 2- to 4-m-high obstacles. However, a decrease in thickness and grain size of the deposits across the town indicates that even though the upper portion of the current was able to decouple from the lower portion, enabling it to flow over the town, it was not able to fully restore the sediment supply to the lower portion in order to maintain the deposition observed upon entry into the town.

  3. The current density in quantum electrodynamics in time-dependent external potentials and the Schwinger effect

    CERN Document Server

    Zahn, Jochen

    2015-01-01

    In the framework of quantum electrodynamics (QED) in external potentials, we introduce a method to compute the time-dependence of the expectation value of the current density for time-dependent homogeneous external electric fields. We apply it to the so-called Sauter pulse. For late times, our results agree with the asymptotic value due to electron-positron pair production. For sub-critical peak field strengths, or results agree very well with the general expression derived by Serber for the linearization in the external field. In particular, the expectation value of the current density at intermediate times can be much greater than at asymptotic times. We comment on consequences of these findings for recent proposals to test the Schwinger effect with high intensity lasers using processes at intermediate times.

  4. Distribution of the Current Density in Electrolyte of the Pem Fuel Cell

    Directory of Open Access Journals (Sweden)

    Eugeniusz Kurgan

    2004-01-01

    Full Text Available In this paper water management in proton exchange membrane (PEM fuel cell is considered. Firt mass convervation law for water is applied. Next proton transport is described by the Nernst-Planck equation and liqid water convection velocity is eliminated by the Schlogl equation. Electro-osmotic drag coefficient is related to hydrogen index and experimentally determined swelling coefficient. Three partial differential equations for molar water concentration Cw, electric potential ϕ and water pressure Pw are formulated. Current density vector i is derived from proton flux expression. These equations together with adequate boundary conditions were solved using finite element method. The distribution of electric potential and current density in function of geometrical parametres is investigated. At the end some illustrative example is given.

  5. Results of Current Density Distribution Mapping in PEM Fuel Cells Dependent on Operation Parameters

    Directory of Open Access Journals (Sweden)

    Zbigniew A. Styczynski

    2013-07-01

    Full Text Available This paper presents in situ measurements of a newly developed current density measurement system for proton exchange membrane fuel cells (PEMFC. While the functional principle and technical evaluation of the measurement system were presented in a previous paper, this paper analyzes the influence of various operation parameters, including multiple start-stop operation, at the anode, cathode and cooling locations on the distribution and long-term development of the current density. The system was operated for 500 h over two years with long periods of inactivity between measurements. The measurement results are evaluated and provide additional information on how to optimize the operation modes of fuel cells, including the start and stop of such systems as well as the water balance.

  6. Simulating the frontal instability of lock-exchange density currents with dissipative particle dynamics

    Science.gov (United States)

    Li, Yanggui; Geng, Xingguo; Wang, Heping; Zhuang, Xin; Ouyang, Jie

    2016-06-01

    The frontal instability of lock-exchange density currents is numerically investigated using dissipative particle dynamics (DPD) at the mesoscopic particle level. For modeling two-phase flow, the “color” repulsion model is adopted to describe binary fluids according to Rothman-Keller method. The present DPD simulation can reproduce the flow phenomena of lock-exchange density currents, including the lobe-and-cleft instability that appears at the head, as well as the formation of coherent billow structures at the interface behind the head due to the growth of Kelvin-Helmholtz instability. Furthermore, through the DPD simulation, some small-scale characteristics can be observed, which are difficult to be captured in macroscopic simulation and experiment.

  7. Current densities of thin filament MgB2/Ti/GlidCop® wire

    Science.gov (United States)

    Kováč, P.; Hušek, I.; Melišek, T.; Kopera, L.

    2011-10-01

    Fine-filamentary MgB2/Ti/GlidCop wire has been produced by an in situ process. Hydrostatic extrusion, drawing and two-axis rolling were used for wire deformation up to the size of 0.2 × 0.2 mm2. An averaged filament size of 7.6-14 µm was obtained for two-axis rolled wire and tape, which are the smallest MgB2 filaments known so far. Very short annealing periods (3-7 min) were used for the thinnest filaments, resulting in a critical current density of ≈12 000 A cm - 2 at 8 T and 4.2 K. The results presented demonstrate the ability to prepare uniform ≈10 µm size and high current density filamentary MgB2 wires in nonmagnetic sheaths, which can be applied for DC and AC coils.

  8. Time-dependent current-density functional theory for generalized open quantum systems.

    Science.gov (United States)

    Yuen-Zhou, Joel; Rodríguez-Rosario, César; Aspuru-Guzik, Alán

    2009-06-14

    In this article, we prove the one-to-one correspondence between vector potentials and particle and current densities in the context of master equations with arbitrary memory kernels, therefore extending time-dependent current-density functional theory (TD-CDFT) to the domain of generalized many-body open quantum systems (OQS). We also analyse the issue of A-representability for the Kohn-Sham (KS) scheme proposed by D'Agosta and Di Ventra for Markovian OQS [Phys. Rev. Lett. 2007, 98, 226403] and discuss its domain of validity. We suggest ways to expand their scheme, but also propose a novel KS scheme where the auxiliary system is both closed and non-interacting. This scheme is tested numerically with a model system, and several considerations for the future development of functionals are indicated. Our results formalize the possibility of practising TD-CDFT in OQS, hence expanding the applicability of the theory to non-Hamiltonian evolutions.

  9. Predicting size effect on diffusion-limited current density of oxygen reduction by copper wire

    Institute of Scientific and Technical Information of China (English)

    LU Yonghong; XU Haibo; WANG Jia; ZHONG Lian

    2011-01-01

    The size effect of copper wire radius (0.04鈥?.82 mm) on the diffusion-limited current density of an oxygen reduction reaction in stagnant simulated seawater (naturally aerated 0.5 mol/L NaCl) is investigated by potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) and compared with the results obtained in 0.5 mol/L H2SO4. In the oxygen diffusion-limited range, size effect is found to occur independent of electrolytes, which is attributed to non-linear diffusion. Additionally, to satisfy application in a marine setting, an empirical equation correlating oxygen diffusion-limited current density to copper wire radius is proposed by fitting experimental data.

  10. Strong critical current density enhancement in NiCu/NbN superconducting nanostripes for optical detection

    Science.gov (United States)

    Marrocco, N.; Pepe, G. P.; Capretti, A.; Parlato, L.; Pagliarulo, V.; Peluso, G.; Barone, A.; Cristiano, R.; Ejrnaes, M.; Casaburi, A.; Kashiwazaki, N.; Taino, T.; Myoren, H.; Sobolewski, Roman

    2010-08-01

    We present measurements of ferromagnet/superconductor (NiCu/NbN) and plain superconducting (NbN) nanostripes with the linewidth ranging from 150 to 300 nm. The NiCu (3 nm)/NbN (8 nm) bilayers, as compared to NbN (8 nm), showed a up to six times increase in their critical current density, reaching at 4.2 K the values of 5.5 MA/cm2 for a 150 nm wide nanostripe meander and 12.1 MA/cm2 for a 300 nm one. We also observed six-time sensitivity enhancement when the 150 nm wide NiCu/NbN nanostripe was used as an optical detector. The strong critical current enhancement is explained by the vortex pinning strength and density increase in NiCu/NbN bilayers and confirmed by approximately tenfold increase in the vortex polarizability factor.

  11. Real-time identification of the current density profile in the JET Tokamak: method and validation

    CERN Document Server

    Mazon, Didier; Boulbe, Cédric; Faugeras, Blaise; Boboc, A; Brix, M; De Vries, P; Sharapov, S; Zabeo, L

    2009-01-01

    The real-time reconstruction of the plasma magnetic equilibrium in a Tokamak is a key point to access high performance regimes. Indeed, the shape of the plasma current density profile is a direct output of the reconstruction and has a leading effect for reaching a steady-state high performance regime of operation. In this paper we present the methodology followed to identify numerically the plasma current density in a Tokamak and its equilibrium. In order to meet the real-time requirements a C++ software has been developed using the combination of a finite element method, a nonlinear fixed point algorithm associated to a least square optimization procedure. The experimental measurements that enable the identification are the magnetics on the vacuum vessel, the interferometric and polarimetric measurements on several chords and the motional Stark effect. Details are given about the validation of the reconstruction on the JET tokamak, either by comparison with ?off-line' equilibrium codes or real time software ...

  12. Scaled Quantum Mechanical scale factors for vibrational calculations using alternate polarized and augmented basis sets with the B3LYP density functional calculation model.

    Science.gov (United States)

    Legler, C R; Brown, N R; Dunbar, R A; Harness, M D; Nguyen, K; Oyewole, O; Collier, W B

    2015-06-15

    The Scaled Quantum Mechanical (SQM) method of scaling calculated force constants to predict theoretically calculated vibrational frequencies is expanded to include a broad array of polarized and augmented basis sets based on the split valence 6-31G and 6-311G basis sets with the B3LYP density functional. Pulay's original choice of a single polarized 6-31G(d) basis coupled with a B3LYP functional remains the most computationally economical choice for scaled frequency calculations. But it can be improved upon with additional polarization functions and added diffuse functions for complex molecular systems. The new scale factors for the B3LYP density functional and the 6-31G, 6-31G(d), 6-31G(d,p), 6-31G+(d,p), 6-31G++(d,p), 6-311G, 6-311G(d), 6-311G(d,p), 6-311G+(d,p), 6-311G++(d,p), 6-311G(2d,p), 6-311G++(2d,p), 6-311G++(df,p) basis sets are shown. The double d polarized models did not perform as well and the source of the decreased accuracy was investigated. An alternate system of generating internal coordinates that uses the out-of plane wagging coordinate whenever it is possible; makes vibrational assignments via potential energy distributions more meaningful. Automated software to produce SQM scaled vibrational calculations from different molecular orbital packages is presented.

  13. Self-consistent density functional calculation of the image potential at a metal surface

    Energy Technology Data Exchange (ETDEWEB)

    Jung, J [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain); Alvarellos, J E [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain); Chacon, E [Instituto de Ciencias de Materiales de Madrid, Consejo Superior de Investigaciones CientIficas, E-28049 Madrid (Spain); GarcIa-Gonzalez, P [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain)

    2007-07-04

    It is well known that the exchange-correlation (XC) potential at a metal surface has an image-like asymptotic behaviour given by -1/4(z-z{sub 0}), where z is the coordinate perpendicular to the surface. Using a suitable fully non-local functional prescription, we evaluate self-consistently the XC potential with the correct image behaviour for simple jellium surfaces in the range of metallic densities. This allows a proper comparison between the corresponding image-plane position, z{sub 0}, and other related quantities such as the centroid of an induced charge by an external perturbation. As a by-product, we assess the routinely used local density approximation when evaluating electron density profiles, work functions, and surface energies by focusing on the XC effects included in the fully non-local description.

  14. Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals.

    Science.gov (United States)

    Furness, James W; Verbeke, Joachim; Tellgren, Erik I; Stopkowicz, Stella; Ekström, Ulf; Helgaker, Trygve; Teale, Andrew M

    2015-09-08

    We present the self-consistent implementation of current-dependent (hybrid) meta-generalized gradient approximation (mGGA) density functionals using London atomic orbitals. A previously proposed generalized kinetic energy density is utilized to implement mGGAs in the framework of Kohn-Sham current density functional theory (KS-CDFT). A unique feature of the nonperturbative implementation of these functionals is the ability to seamlessly explore a wide range of magnetic fields up to 1 au (∼235 kT) in strength. CDFT functionals based on the TPSS and B98 forms are investigated, and their performance is assessed by comparison with accurate coupled-cluster singles, doubles, and perturbative triples (CCSD(T)) data. In the weak field regime, magnetic properties such as magnetizabilities and nuclear magnetic resonance shielding constants show modest but systematic improvements over generalized gradient approximations (GGA). However, in the strong field regime, the mGGA-based forms lead to a significantly improved description of the recently proposed perpendicular paramagnetic bonding mechanism, comparing well with CCSD(T) data. In contrast to functionals based on the vorticity, these forms are found to be numerically stable, and their accuracy at high field suggests that the extension of mGGAs to CDFT via the generalized kinetic energy density should provide a useful starting point for further development of CDFT approximations.

  15. New theorem of classical electromagnetism: equilibrium magnetic field and current density are zero inside ideal conductors

    CERN Document Server

    Fiolhais, Miguel C N; Providencia, C; Nordmark, Arne B

    2010-01-01

    We prove a theorem on the magnetic energy minimum in a system of perfect, or ideal, conductors. It is analogous to Thomson's theorem on the equilibrium electric field and charge distribution in a system of conductors. We first prove Thomson's theorem using a variational principle. Our new theorem is then derived by similar methods. We find that magnetic energy is minimized when the current distribution is a surface current density with zero interior magnetic field; perfect conductors are perfectly diamagnetic. The results agree with currents in superconductors being confined near the surface. The theorem implies a generalized force that expels current and magnetic field from the interior of a conductor that loses its resistivity. Examples of solutions that obey the theorem are presented.

  16. Influence of Fast Neutron Irradiation on Critical Current Densities of Bi-2223/Ag Tape

    Institute of Scientific and Technical Information of China (English)

    Duan Zhenzhong

    2004-01-01

    Experimental results on the magnetic field behavior of the critical current in silver sheathed Bi-2223 tapes are presented. The experiments consist of transport and magnetic measurements in a wide temperature range and in external magnetic field up to 6 T. Significant enhancement of the intragrain critical current densities Jc are observed after irradiation with fast neutron. This is attributed to an improvement of flux pinning capability by the neutron induced defects, but the weak link structure is somewhat damaged as evidenced by the small degradation of transport critical current at low field. According to the measurement of remanent magnetic moment before and after irradiation with fast neutron, the connectivity in Bi-2223 tapes is reduced by 50% after irradiated to a fluence of 2 × 1021 m-2, which resulted in the critical currents degradated by a factor of 10%.

  17. Projected gradient algorithms for Hartree-Fock and density matrix functional theory calculations

    Science.gov (United States)

    Cancès, Eric; Pernal, Katarzyna

    2008-04-01

    We present projected gradient algorithms designed for optimizing various functionals defined on the set of N-representable one-electron reduced density matrices. We show that projected gradient algorithms are efficient in minimizing the Hartree-Fock or the Müller-Buijse-Baerends functional. On the other hand, they converge very slowly when applied to the recently proposed BBk (k =1,2,3) functionals [O. Gritsenko et al., J. Chem. Phys. 122, 204102 (2005)]. This is due to the fact that the BBk functionals are not proper functionals of the density matrix.

  18. Robust acceleration of self consistent field calculations for density functional theory.

    Science.gov (United States)

    Baarman, K; Eirola, T; Havu, V

    2011-04-07

    We show that the type 2 Broyden secant method is a robust general purpose mixer for self consistent field problems in density functional theory. The Broyden method gives reliable convergence for a large class of problems and parameter choices. We directly mix the approximation of the electronic density to provide a basis independent mixing scheme. In particular, we show that a single set of parameters can be chosen that give good results for a large range of problems. We also introduce a spin transformation to simplify treatment of spin polarized problems. The spin transformation allows us to treat these systems with the same formalism as regular fixed point iterations.

  19. Enhanced current and power density of micro-scale microbial fuel cells with ultramicroelectrode anodes

    Science.gov (United States)

    Ren, Hao; Rangaswami, Sriram; Lee, Hyung-Sool; Chae, Junseok

    2016-09-01

    We present a micro-scale microbial fuel cell (MFC) with an ultramicroelectrode (UME) anode, with the aim of creating a miniaturized high-current/power-density converter using carbon-neutral and renewable energy sources. Micro-scale MFCs have been studied for more than a decade, yet their current and power densities are still an order of magnitude lower than those of their macro-scale counterparts. In order to enhance the current/power densities, we engineer a concentric ring-shaped UME, with a width of 20 μm, to facilitate the diffusion of ions in the vicinity of the micro-organisms that form biofilm on the UME. The biofilm extends approximately 15 μm from the edge of the UME, suggesting the effective biofilm area increases. Measured current/power densities per the effective area and the original anode area are 7.08  ±  0.01 A m-2 & 3.09  ±  0.04 W m-2 and 17.7  ±  0.03 A m-2 & 7.72  ±  0.09 W m-2, respectively. This is substantially higher than any prior work in micro-scale MFCs, and very close, or even higher, to that of macro-scale MFCs. A Coulombic efficiency, a measure of how efficiently an MFC harvests electrons from donor substrate, of 70%, and an energy conversion efficiency of 17% are marked, highlighting the micro-scale MFC as an attractive alternative within the existing energy conversion portfolio.

  20. A new wavelet transform to sparsely represent cortical current densities for EEG/MEG inverse problems.

    Science.gov (United States)

    Liao, Ke; Zhu, Min; Ding, Lei

    2013-08-01

    The present study investigated the use of transform sparseness of cortical current density on human brain surface to improve electroencephalography/magnetoencephalography (EEG/MEG) inverse solutions. Transform sparseness was assessed by evaluating compressibility of cortical current densities in transform domains. To do that, a structure compression method from computer graphics was first adopted to compress cortical surface structure, either regular or irregular, into hierarchical multi-resolution meshes. Then, a new face-based wavelet method based on generated multi-resolution meshes was proposed to compress current density functions defined on cortical surfaces. Twelve cortical surface models were built by three EEG/MEG softwares and their structural compressibility was evaluated and compared by the proposed method. Monte Carlo simulations were implemented to evaluate the performance of the proposed wavelet method in compressing various cortical current density distributions as compared to other two available vertex-based wavelet methods. The present results indicate that the face-based wavelet method can achieve higher transform sparseness than vertex-based wavelet methods. Furthermore, basis functions from the face-based wavelet method have lower coherence against typical EEG and MEG measurement systems than vertex-based wavelet methods. Both high transform sparseness and low coherent measurements suggest that the proposed face-based wavelet method can improve the performance of L1-norm regularized EEG/MEG inverse solutions, which was further demonstrated in simulations and experimental setups using MEG data. Thus, this new transform on complicated cortical structure is promising to significantly advance EEG/MEG inverse source imaging technologies.

  1. Divergence of the axial current and fermion density in Gross-Neveu models

    CERN Document Server

    Karbstein, Felix

    2007-01-01

    The divergence of the axial current is used to relate the spatial derivative of the fermion density to the bare fermion mass and scalar/pseudoscalar condensates in 1+1 dimensional Gross-Neveu models. This serves as a novel test of known results, to explain simple features of the continuous chiral model and to resolve a conflict concerning the assignment of baryon number to certain multi-fermion bound states.

  2. Influence of the anodic etching current density on the morphology of the porous SiC layer

    Directory of Open Access Journals (Sweden)

    Anh Tuan Cao

    2014-03-01

    Full Text Available In this report, we fabricated a porous layer in amorphous SiC thin films by using constant-current anodic etching in an electrolyte of aqueous diluted hydrofluoric acid. The morphology of the porous amorphous SiC layer changed as the anodic current density changed: At low current density, the porous layer had a low pore density and consisted of small pores that branched downward. At moderate current density, the pore size and depth increased, and the pores grew perpendicular to the surface, creating a columnar pore structure. At high current density, the porous structure remained perpendicular, the pore size increased, and the pore depth decreased. We explained the changes in pore size and depth at high current density by the growth of a silicon oxide layer during etching at the tips of the pores.

  3. Magnetic resonance electrical impedance tomography (MREIT): conductivity and current density imaging

    Science.gov (United States)

    Seo, Jin Keun; Kwon, Ohin; Woo, Eung Je

    2005-01-01

    This paper reviews the latest impedance imaging technique called Magnetic Resonance Electrical Impedance Tomography (MREIT) providing information on electrical conductivity and current density distributions inside an electrically conducting domain such as the human body. The motivation for this research is explained by discussing conductivity changes related with physiological and pathological events, electromagnetic source imaging and electromagnetic stimulations. We briefly summarize the related technique of Electrical Impedance Tomography (EIT) that deals with cross-sectional image reconstructions of conductivity distributions from boundary measurements of current-voltage data. Noting that EIT suffers from the ill-posed nature of the corresponding inverse problem, we introduce MREIT as a new conductivity imaging modality providing images with better spatial resolution and accuracy. MREIT utilizes internal information on the induced magnetic field in addition to the boundary current-voltage measurements to produce three-dimensional images of conductivity and current density distributions. Mathematical theory, algorithms, and experimental methods of current MREIT research are described. With numerous potential applications in mind, future research directions in MREIT are proposed.

  4. Structural transitions in electron beam deposited Co–carbonyl suspended nanowires at high electrical current densities

    Directory of Open Access Journals (Sweden)

    Gian Carlo Gazzadi

    2015-06-01

    Full Text Available Suspended nanowires (SNWs have been deposited from Co–carbonyl precursor (Co2(CO8 by focused electron beam induced deposition (FEBID. The SNWs dimensions are about 30–50 nm in diameter and 600–850 nm in length. The as-deposited material has a nanogranular structure of mixed face-centered cubic (FCC and hexagonal close-packed (HCP Co phases, and a composition of 80 atom % Co, 15 atom % O and 5 atom % C, as revealed by transmission electron microscopy (TEM analysis and by energy-dispersive X-ray (EDX spectroscopy, respectively. Current (I–voltage (V measurements with current densities up to 107 A/cm2 determine different structural transitions in the SNWs, depending on the I–V history. A single measurement with a sudden current burst leads to a polycrystalline FCC Co structure extended over the whole wire. Repeated measurements at increasing currents produce wires with a split structure: one half is polycrystalline FCC Co and the other half is graphitized C. The breakdown current density is found at 2.1 × 107 A/cm2. The role played by resistive heating and electromigration in these transitions is discussed.

  5. Structural transitions in electron beam deposited Co-carbonyl suspended nanowires at high electrical current densities.

    Science.gov (United States)

    Gazzadi, Gian Carlo; Frabboni, Stefano

    2015-01-01

    Suspended nanowires (SNWs) have been deposited from Co-carbonyl precursor (Co2(CO)8) by focused electron beam induced deposition (FEBID). The SNWs dimensions are about 30-50 nm in diameter and 600-850 nm in length. The as-deposited material has a nanogranular structure of mixed face-centered cubic (FCC) and hexagonal close-packed (HCP) Co phases, and a composition of 80 atom % Co, 15 atom % O and 5 atom % C, as revealed by transmission electron microscopy (TEM) analysis and by energy-dispersive X-ray (EDX) spectroscopy, respectively. Current (I)-voltage (V) measurements with current densities up to 10(7) A/cm(2) determine different structural transitions in the SNWs, depending on the I-V history. A single measurement with a sudden current burst leads to a polycrystalline FCC Co structure extended over the whole wire. Repeated measurements at increasing currents produce wires with a split structure: one half is polycrystalline FCC Co and the other half is graphitized C. The breakdown current density is found at 2.1 × 10(7) A/cm(2). The role played by resistive heating and electromigration in these transitions is discussed.

  6. Energy transportation via MITL by the linear current flow density up to 7 MA/cm

    Science.gov (United States)

    Korolev, V. D.; Bakshaev, Yu. L.; Bartov, A. V.; Blinov, P. I.; Bryzgunov, V. A.; Chernenko, A. S.; Dan'ko, S. A.; Kalinin, Yu. G.; Kingsep, A. S.; Kazakov, E. D.; Smirnov, V. P.; Smirnova, E. A.; Ustroev, G. I.

    2006-10-01

    The transmission properties of the magnetically self-insulated vacuum transporting line (MITL) were studied on the S-300 pulsed power machine (3 MA, 100 ns) at the high linear current flow density up to dI/db = 7 MA/cm. Experiments were carried out with the short line sections with 10 ÷ 15 mm length and 3 ÷ 5 mm vacuum gap. For measuring of the plasma parameters, the frame ICT photography with the nanosecond temporal resolution in the SXR range and ICT (Image Converter Tube) chronography in visible range were used. The X-ray radiation in various ranges was recorded by the XRD with thin filters (SXR) and by the semiconductor detectors (HXR). The information about current transmission efficiency was obtained by means of magnetic loops and low-inductance shunt. It was determined that dense plasma arose on both anode and cathode when the linear current flow density was low enough, dI/db ≤ 1 MA/cm. A dense plasma moves across the vacuum gap with the velocity (1 ÷ 2) × 106 cm/s. By recording the current and hard X-ray radiation it was found that electron losses in the current front did not exceed 10 ÷ 100 kA. Under strong magnetization of electrons r H = mvc/eB Conceptual Project of fusion reactor on the base of fast Z-pinch has been brought about.

  7. Calculation of polarization and bound charge density inside a dielectric material in triboelectric nanogenerators: Analytical and numerical study

    Science.gov (United States)

    Kim, SeongMin; Ha, Jaewook; Kim, Jin-Baek

    2016-11-01

    We analytically calculated polarization and bound charge density inside the dielectric material in metal-to-dielectric-mode triboelectric nanogenerators (TENG) where the transferred charges are collected on the bottom metal via electrostatic induction from the triboelectric charges that are generated by frictional contact. This bound charge density is associated with the surface density of states (DOS), overline{Ns(E)}. Two cases are considered here: i) for overline{Ns(E)} ≫ 1, it is calculated that the bound charge density is proportional to the dielectric constant and the work function difference between the two materials, but inversely proportional to the thickness of the dielectric material (ɛ0(ɛ2-1) (E0-W)/e \\cdot d2); ii) for overline{Ns(E)} ≪ 1 with constant overline{Ns(E)}, the bound charge density is mostly proportional to the work function difference between the materials, and inversely proportional to the thickness of the dielectric material ((ɛ2-1)x/d_{2+\\varepsilon2\\cdot x} \\cdot Ns(E)\\cdot e\\cdot (E0-W)).

  8. Limiting current density in bis(trifluoromethylsulfonyl)amide-based ionic liquid for lithium batteries

    Energy Technology Data Exchange (ETDEWEB)

    Park, Jun-Woo; Yoshida, Kazuki; Tachikawa, Naoki; Dokko, Kaoru; Watanabe, Masayoshi [Department of Chemistry and Biotechnology, Yokohama National University, 79-5 Tokiwadai, Hodogaya-ku, Yokohama 240-8501 (Japan)

    2011-02-15

    The physicochemical and electrochemical properties of the binary ionic liquid (IL), lithium bis(trifluoromethylsulfonyl)amide (LiTFSA) dissolved in N,N-diethyl-N-methyl-N-(2-methoxyethyl)ammonium bis(trifluoromethylsulfonyl)amide (DEMETFSA), were investigated. The ionic conductivity of the binary IL decreased with an increase in LiTFSA concentration. The self-diffusion coefficients of Li{sup +}, DEME{sup +}, and TFSA{sup -} dissolved in the IL were measured by using the pulsed-field-gradient spin-echo (PGSE) NMR method. The self-diffusion coefficient of each ionic species was also found to decrease with increasing concentration of LiTFSA. The limiting current density in the IL electrolyte was evaluated by chronoamperometry using symmetric Li vertical stroke IL vertical stroke Li cell. The results suggest that the diffusion process of Li(I) in the IL dominates the limiting current density in the cell. The highest limiting current density is achieved at a concentration of 0.64 mol dm{sup -3} of LiTFSA. (author)

  9. Influence of current density on microstructure and properties of electrodeposited nickel-alumina composite coatings

    Energy Technology Data Exchange (ETDEWEB)

    Góral, Anna, E-mail: a.goral@imim.pl [Institute of Metallurgy and Materials Science, Polish Academy of Sciences, 25 Reymonta St., 30-059 Krakow (Poland); Nowak, Marek [Institute of Non-Ferrous Metals Gliwice, Light Metals Division Skawina, 19 Pilsudskiego St., 32-050 Skawina (Poland); Berent, Katarzyna; Kania, Bogusz [Institute of Metallurgy and Materials Science, Polish Academy of Sciences, 25 Reymonta St., 30-059 Krakow (Poland)

    2014-12-05

    Highlights: • Current density of the electrodeposition affects the incorporation of Al{sub 2}O{sub 3} in Ni matrix. • Ni/Al{sub 2}O{sub 3} composite coatings exhibit changes in crystallographic texture. • The pitting corrosion effects were observed in Ni/Al{sub 2}O{sub 3} coatings. • Residual stresses were decreased with increasing current density and coating thickness. - Abstract: Electrodeposition process is a very promising method for producing metal matrix composites reinforced with ceramic particles. In this method insoluble particles suspended in an electrolytic bath are embedded in a growing metal layer. This paper is focused on the investigations of the nickel matrix nanocomposite coatings with hard α-Al{sub 2}O{sub 3} nano-particles, electrochemically deposited from modified Watts-type baths on steel substrates. The influence of various current densities on the microstructure, residual stresses, texture, hardness and corrosion resistance of the deposited nickel/alumina coatings was investigated. The surface morphology, cross sections of the coatings and distribution of the ceramic particles in the metal matrix were examined by scanning electron microscopy. The phase composition, residual stresses and preferred grain orientation of the coatings were characterized using X-ray diffraction techniques. The coating morphology revealed that α-Al{sub 2}O{sub 3} particles show a distinct tendency to form agglomerates, approximately uniformly distributed into the nickel matrix.

  10. On the study of phase formation and critical current density in superconducting MgB2

    Indian Academy of Sciences (India)

    Suchitra Rajput; Sujeet Chaudhary; Subhash C Kashyap; Pankaj Srivastava

    2006-06-01

    Superconducting bulk MgB2 samples have been synthesized by employing sintering technique without using any additional process steps, generally undertaken in view of the substantial loss of magnesium, during heat treatment. Starting with Mg rich powders having different atomic ratios of Mg : B, as against the nominally required Mg : B = 1 : 2 ratio, we have obtained superconducting MgB2 samples of different characteristics. The effect of excess Mg in the starting mixture and processing temperature on the phase-formation, transition temperature (C) and critical current density (C) have been investigated by electrical transport and a.c. susceptibility measurements. The X-ray diffraction and X-ray photoelectron spectroscopic analyses of MgB2 bulk samples have been carried out to understand the role of excess Mg and the effect of processing temperature. It is established that MgB2 samples with high critical current density can be synthesized from a Mg rich powder having Mg : B in 2 : 2 ratio, at temperatures around 790°C. Critical current density has been found to vary systematically with processing temperature.

  11. Modeling Bubble Flow and Current Density Distribution in an Alkaline Electrolysis Cell

    Directory of Open Access Journals (Sweden)

    Ravichandra S. Jupudi

    2009-12-01

    Full Text Available The effect of bubbles on the current density distribution over the electrodes of an alkaline electrolyzer cell is studied using a two-dimensional computational fluid dynamics model. Model includes Eulerian-Eulerian two-phase flow methodology to model the multiphase flow of Hydrogen and Oxygen with water and the behavior of each phase is accounted for using first principle. Hydrogen/Oxygen evolution, flow field and current density distribution are incorporated in the model to account for the complicated physics involved in the process. Fluent 6.2 is used to solve two-phase flow and electrochemistry is incorporated using UDF (User Defined Function feature of Fluent. Model is validated with mesh refinement study and by comparison with experimental measurements. Model is found to replicate the effect of cell voltage and inter-electrode gap (distance between the electrodes on current density accurately. Further, model is found to capture the existence of optimum cell height. The validated model is expected to be a very useful tool in the design and optimization of alkaline electrolyzer cells.

  12. Iontophoretic Permeation of Lisinopril at Different Current Densities and Drug Concentrations

    Directory of Open Access Journals (Sweden)

    Ashish Jain

    2012-08-01

    Full Text Available Purpose: The purpose of the present work was to assess iontophoretic permeation of Lisinopril at different current densities and concentrations for development of patient-controlled active transdermal system. Methods: In vitro iontophoretic transdermal delivery of Lisinopril across the pigskin was investigated at three different drug concentrations and three different current densities (0.25- 0.75 mA/cm2 in the donor cell of the diffusion apparatus, using cathodal iontophoresis along with the passive controls. Results: For passive permeation, the steady state flux significantly increased with the increasing of donor drug concentration. At all concentration levels, iontophoresis considerably increased the permeation rate compared to passive controls. Iontophoretic transport of Lisinopril was to be found increase with current densities. Flux enhancement was highest at the lowest drug load and lowest at the highest drug load. Conclusion: The obtained results indicate that permeation rate of Lisinopril across the pigskin can be considerably enhanced, controlled or optimized by the use of Iontophoresis technique.

  13. Tin Oxide Nanoparticles: Synthesis, Characterization and Study their Particle Size at Different Current Density

    Directory of Open Access Journals (Sweden)

    Karzan A. Omar

    2013-11-01

    Full Text Available Tin oxide nanoparticles are prepared by electrochemical reduction method using tetrapropylammonium bromide (TPAB and tetrabutylammonium bromide (TBAB as structure directing agent in an organic medium viz. tetrahydrofuran (THF and acetonitrile (ACN in 4:1 ratio by optimizing current density and molar concentration of the ligand. The reduction process takes place under an inert atmosphere of nitrogen over a period of 2 h. Such nanoparticles are prepared by using a simple electrolysis cell in which the sacrificial anode as a commercially available in tin metal sheet and platinum (inert sheet act as a cathode. The parameters such as current density, solvent polarity, distance between electrodes and concentration of stabilizers are used to control the size of nanoparticles. The synthesized tin oxide nanoparticles are characterized by using UV–Visible, FT-IR and SEM–EDS analysis techniques. UV-Visible spectroscopy has revealed the optical band gap to be 4.13, 4.16 and 4.24 ev for (8, 10 and 12 mA/cm2 and the effect of current density on theirs particle size, respectively.

  14. A third-generation density-functional-theory-based method for calculating canonical molecular orbitals of large molecules.

    Science.gov (United States)

    Hirano, Toshiyuki; Sato, Fumitoshi

    2014-07-28

    We used grid-free modified Cholesky decomposition (CD) to develop a density-functional-theory (DFT)-based method for calculating the canonical molecular orbitals (CMOs) of large molecules. Our method can be used to calculate standard CMOs, analytically compute exchange-correlation terms, and maximise the capacity of next-generation supercomputers. Cholesky vectors were first analytically downscaled using low-rank pivoted CD and CD with adaptive metric (CDAM). The obtained Cholesky vectors were distributed and stored on each computer node in a parallel computer, and the Coulomb, Fock exchange, and pure exchange-correlation terms were calculated by multiplying the Cholesky vectors without evaluating molecular integrals in self-consistent field iterations. Our method enables DFT and massively distributed memory parallel computers to be used in order to very efficiently calculate the CMOs of large molecules.

  15. Structures and elastic properties of OsN2 investigated via first-principles density functional calculations

    Science.gov (United States)

    Wu, Zhijian; Hao, Xianfeng; Liu, Xiaojuan; Meng, Jian

    2007-02-01

    The structure, elastic, and electronic properties of OsN2 at various space groups: cubic Fm-3m , Pa-3 , and orthorhombic Pnnm were studied by first-principles calculations based on density functional theory. Our calculation indicates that the structure in orthorhombic Pnnm phase is energetically more stable compared with cubic systems. It is metallic, mechanically stable and contains diatomic N-N units with the bond distance 1.418Å . These characters are consistent with experimental facts that OsN2 is orthorhombic and metallic. The calculated bulk modulus 394GPa is also the highest among the considered space groups, slightly larger than previous value 358GPa . The calculated elastic anisotropic factors and directional bulk modulus showed that OsN2 possess high elastic anisotropy.

  16. Application of an excited state LDA exchange energy functional for the calculation of transition energy of atoms within time-independent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Shamim, Md; Harbola, Manoj K, E-mail: sami@iitk.ac.i, E-mail: mkh@iitk.ac.i [Department of Physics, Indian Institute of Technology, Kanpur 208 016 (India)

    2010-11-14

    Transition energies of a new class of excited states (two-gap systems) of various atoms are calculated in time-independent density functional formalism by using a recently proposed local density approximation exchange energy functional for excited states. It is shown that the excitation energies calculated with this functional compare well with those calculated with exact exchange theories.

  17. First-Principles Calculation of the Real-Space Order Parameter and Condensation Energy Density in Phonon-Mediated Superconductors.

    Science.gov (United States)

    Linscheid, A; Sanna, A; Floris, A; Gross, E K U

    2015-08-28

    We show that the superconducting order parameter and condensation energy density of phonon-mediated superconductors can be calculated in real space from first principles density functional theory for superconductors. This method highlights the connection between the chemical bonding structure and the superconducting condensation and reveals new and interesting properties of superconducting materials. Understanding this connection is essential to describe nanostructured superconducting systems where the usual reciprocal space analysis hides the basic physical mechanism. In a first application we present results for MgB2, CaC6 and hole-doped graphane.

  18. An evaluation of calculation procedures affecting the constituent factors of equivalent circulating density for drilling hydraulics

    Energy Technology Data Exchange (ETDEWEB)

    Bailey, William J.

    1996-12-31

    This Dr. ing. thesis covers a study of drilling hydraulics offshore. The purpose of drilling hydraulics is to provide information about downhole pressure, suitable surface pump rates, the quality of hole cleaning and optimum tripping speeds during drilling operations. Main fields covered are drilling hydraulics, fluid characterisation, pressure losses, and equivalent circulating density. 197 refs., 23 figs., 22 tabs.

  19. Correlation of Friedewald's calculated low-density lipoprotein cholesterol levels with direct low-density lipoprotein cholesterol levels in a tertiary care hospital

    Science.gov (United States)

    Nanda, Sunil Kumar; Bharathy, M; Dinakaran, Asha; Ray, Lopamudra; Ravichandran, K

    2017-01-01

    Background: One of the risk factors for the development of coronary heart disease is high low-density lipoprotein (LDL) cholesterol levels. National Cholesterol Education Program ATP III guidelines suggest drug therapy to be considered at LDL-cholesterol levels >130 mg/dl. This makes accurate reporting of LDL cholesterol crucial in the management of Coronary heart disease. Estimation of LDL cholesterol by direct LDL method is accurate, but it is expensive. Hence, We compared Friedewald's calculated LDL values with direct LDL values. Aim: To evaluate the correlation of Friedewalds calculated LDL with direct LDL method. Materials and Methods: We compared LDL cholesterol measured by Friedewald's formula with direct LDL method in 248 samples between the age group of 20–70 years. Paired t-test was used to test the difference in LDL concentration obtained by a direct method and Friedewald's formula. The level of significance was taken as P values with Friedewald's formula. Results: There was no significant difference between the direct LDL values when compared to calculated LDL by Friedewalds formula (P = 0.140). Pearson correlation showed there exists good correlation between direct LDL versus Friedewalds formula (correlation coefficient = 0.98). The correlation between direct LDL versus Friedewalds calculated LDL was best at triglycerides values between 101 and 200 mg/dl. Conclusion: This study indicates calculated LDL by Friedewalds equation can be used instead of direct LDL in patients who cannot afford direct LDL method.

  20. Correlation of Friedewald's calculated low-density lipoprotein cholesterol levels with direct low-density lipoprotein cholesterol levels in a tertiary care hospital.

    Science.gov (United States)

    Nanda, Sunil Kumar; Bharathy, M; Dinakaran, Asha; Ray, Lopamudra; Ravichandran, K

    2017-01-01

    One of the risk factors for the development of coronary heart disease is high low-density lipoprotein (LDL) cholesterol levels. National Cholesterol Education Program ATP III guidelines suggest drug therapy to be considered at LDL-cholesterol levels >130 mg/dl. This makes accurate reporting of LDL cholesterol crucial in the management of Coronary heart disease. Estimation of LDL cholesterol by direct LDL method is accurate, but it is expensive. Hence, We compared Friedewald's calculated LDL values with direct LDL values. To evaluate the correlation of Friedewalds calculated LDL with direct LDL method. We compared LDL cholesterol measured by Friedewald's formula with direct LDL method in 248 samples between the age group of 20-70 years. Paired t-test was used to test the difference in LDL concentration obtained by a direct method and Friedewald's formula. The level of significance was taken as P correlation formula was used to test the correlation between direct LDL values with Friedewald's formula. There was no significant difference between the direct LDL values when compared to calculated LDL by Friedewalds formula (P = 0.140). Pearson correlation showed there exists good correlation between direct LDL versus Friedewalds formula (correlation coefficient = 0.98). The correlation between direct LDL versus Friedewalds calculated LDL was best at triglycerides values between 101 and 200 mg/dl. This study indicates calculated LDL by Friedewalds equation can be used instead of direct LDL in patients who cannot afford direct LDL method.

  1. Investigation of the diffusion of atomic fission products in UC by density functional calculations

    Energy Technology Data Exchange (ETDEWEB)

    Bévillon, Émile, E-mail: emile.bevillon@yahoo.fr [IRSN, SEMIC, DPAM, LETR, Centre de Cadarache, 13115 Saint Paul Lez Durance (France); Ducher, Roland; Barrachin, Marc; Dubourg, Roland [IRSN, SEMIC, DPAM, LETR, Centre de Cadarache, 13115 Saint Paul Lez Durance (France)

    2013-03-15

    Activation energies of U and C atoms self-diffusion in UC, as well as activation energies of hetero-diffusion of fission products (FPs) are investigated by first-principles calculations. According to a previous study which showed a likely U site occupation was favoured for all the FPs, their diffusion is restricted to the uranium sublattice of UC in the present study. In this framework, long-range displacements are only possible through a concerted mechanism with a surrounding uranium vacancy. Using the apparent formation energies of the uranium vacancy defect calculated in our previous study and the classical approach used in UO{sub 2} by Andersson et al., the activation energies of the main fission products in the various stoichiometric domains have been calculated. The results are compared to those obtained with the five frequency model applied to two representative fission products, Xe and Zr. Interestingly, despite strong differences of formalism, both models provided similar activation energies.

  2. Investigation of the diffusion of atomic fission products in UC by density functional calculations

    Science.gov (United States)

    Bévillon, Émile; Ducher, Roland; Barrachin, Marc; Dubourg, Roland

    2013-03-01

    Activation energies of U and C atoms self-diffusion in UC, as well as activation energies of hetero-diffusion of fission products (FPs) are investigated by first-principles calculations. According to a previous study which showed a likely U site occupation was favoured for all the FPs, their diffusion is restricted to the uranium sublattice of UC in the present study. In this framework, long-range displacements are only possible through a concerted mechanism with a surrounding uranium vacancy. Using the apparent formation energies of the uranium vacancy defect calculated in our previous study and the classical approach used in UO2 by Andersson et al., the activation energies of the main fission products in the various stoichiometric domains have been calculated. The results are compared to those obtained with the five frequency model applied to two representative fission products, Xe and Zr. Interestingly, despite strong differences of formalism, both models provided similar activation energies.

  3. Influence of current density on surface morphology and properties of pulse plated tin films from citrate electrolyte

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, Ashutosh; Bhattacharya, Sumit; Das, Siddhartha; Das, Karabi, E-mail: karabi@metal.iitkgp.ernet.in

    2014-01-30

    Bulk polycrystalline tin films have been processed by pulse electrodeposition technique from a simple solution containing triammonium citrate and stannous chloride. The cathodic investigations have been carried out by galvanostatic methods. As deposited samples are characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), and transmission electron microscopy (TEM). XRD analysis of the deposited films shows microcrystalline grains having β-Sn form. The surface morphology is very rough at lower current density, but becomes smooth at higher current density, and exhibits pyramid type morphology at all the current densities. The effect of current density on microhardness, melting behavior, and electrical resistivity are also reported here.

  4. Verification of selected relationships for fractally porous solids by using adsorption isotherms calculated from density functional theory

    Science.gov (United States)

    Jaroniec, Mietek; Kruk, Michal; Olivier, James

    1995-11-01

    Methods of calculating the fractal dimension (D) on the basis of single adsorption isotherms were critically tested by using argon composite adsorption isotherms for fractally porous solids. These isotherms were obtained from adsorption data for homogeneous slit-like pores calculated by employing the density functional theory (DFT). The composite adsorption isotherms were used to test the validity of the method based on the Frenkel-Halsey-Hill equation and so called "thermodynamic method" proposed by Neimark. The applicability of these methods was confirmed. However, our studies reveal new aspects of practical usage of both approaches, which need to be taken into consideration in analysis of experimental data.

  5. Power lateral pnp transistor operating with high current density in irradiated voltage regulator

    Directory of Open Access Journals (Sweden)

    Vukić Vladimir Đ.

    2013-01-01

    Full Text Available The operation of power lateral pnp transistors in gamma radiation field was examined by detection of the minimum dropout voltage on heavily loaded low-dropout voltage regulators LM2940CT5, clearly demonstrating their low radiation hardness, with unacceptably low values of output voltage and collector-emitter voltage volatility. In conjunction with previous results on base current and forward emitter current gain of serial transistors, it was possible to determine the positive influence of high load current on a slight improvement of voltage regulator LM2940CT5 radiation hardness. The high-current flow through the wide emitter aluminum contact of the serial transistor above the isolation oxide caused intensive annealing of the positive oxide-trapped charge, leading to decrease of the lateral pnp transistor's current gain, but also a more intensive recovery of the small-signal npn transistors in the control circuit. The high current density in the base area of the lateral pnp transistor immediately below the isolation oxide decreased the concentration of negative interface traps. Consequently, the positive influence of the reduced concentration of the oxide-trapped charge on the negative feedback reaction circuit, together with the favourable effect of reduced interface traps concentration, exceeded negative influence of the annealed oxide-trapped charge on the serial pnp transistor's forward emitter current gain.

  6. Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations.

    Science.gov (United States)

    Teale, Andrew M; Lutnæs, Ola B; Helgaker, Trygve; Tozer, David J; Gauss, Jürgen

    2013-01-14

    Accurate sets of benchmark nuclear-magnetic-resonance shielding constants and spin-rotation constants are calculated using coupled-cluster singles-doubles (CCSD) theory and coupled-cluster singles-doubles-perturbative-triples [CCSD(T)] theory, in a variety of basis sets consisting of (rotational) London atomic orbitals. The accuracy of the calculated coupled-cluster constants is established by a careful comparison with experimental data, taking into account zero-point vibrational corrections. Coupled-cluster basis-set convergence is analyzed and extrapolation techniques are employed to estimate basis-set-limit quantities, thereby establishing an accurate benchmark data set. Together with the set provided for rotational g-tensors and magnetizabilities in our previous work [O. B. Lutnæs, A. M. Teale, T. Helgaker, D. J. Tozer, K. Ruud, and J. Gauss, J. Chem. Phys. 131, 144104 (2009)], it provides a substantial source of consistently calculated high-accuracy data on second-order magnetic response properties. The utility of this benchmark data set is demonstrated by examining a wide variety of Kohn-Sham exchange-correlation functionals for the calculation of these properties. None of the existing approximate functionals provide an accuracy competitive with that provided by CCSD or CCSD(T) theory. The need for a careful consideration of vibrational effects is clearly illustrated. Finally, the pure coupled-cluster results are compared with the results of Kohn-Sham calculations constrained to give the same electronic density. Routes to future improvements are discussed in light of this comparison.

  7. Quasi-ballistic carbon nanotube array transistors with current density exceeding Si and GaAs.

    Science.gov (United States)

    Brady, Gerald J; Way, Austin J; Safron, Nathaniel S; Evensen, Harold T; Gopalan, Padma; Arnold, Michael S

    2016-09-01

    Carbon nanotubes (CNTs) are tantalizing candidates for semiconductor electronics because of their exceptional charge transport properties and one-dimensional electrostatics. Ballistic transport approaching the quantum conductance limit of 2G 0 = 4e (2)/h has been achieved in field-effect transistors (FETs) containing one CNT. However, constraints in CNT sorting, processing, alignment, and contacts give rise to nonidealities when CNTs are implemented in densely packed parallel arrays such as those needed for technology, resulting in a conductance per CNT far from 2G 0. The consequence has been that, whereas CNTs are ultimately expected to yield FETs that are more conductive than conventional semiconductors, CNTs, instead, have underperformed channel materials, such as Si, by sixfold or more. We report quasi-ballistic CNT array FETs at a density of 47 CNTs μm(-1), fabricated through a combination of CNT purification, solution-based assembly, and CNT treatment. The conductance is as high as 0.46 G 0 per CNT. In parallel, the conductance of the arrays reaches 1.7 mS μm(-1), which is seven times higher than the previous state-of-the-art CNT array FETs made by other methods. The saturated on-state current density is as high as 900 μA μm(-1) and is similar to or exceeds that of Si FETs when compared at and equivalent gate oxide thickness and at the same off-state current density. The on-state current density exceeds that of GaAs FETs as well. This breakthrough in CNT array performance is a critical advance toward the exploitation of CNTs in logic, high-speed communications, and other semiconductor electronics technologies.

  8. Amplification of current density modulation in a FEL with an infinite electron beam

    Energy Technology Data Exchange (ETDEWEB)

    Wang, G.; Litvinenko, V.N.; Webb, S.D.

    2011-03-28

    We show that the paraxial field equation for a free electron laser (FEL) in an infinitely wide electron beam with {kappa}-2 energy distribution can be reduced to a fourth ordinary differential equation (ODE). Its solution for arbitrary initial phase space density modulation has been derived in the wave-vector domain. For initial current modulation with Gaussian profile, close form solutions are obtained in space-time domain. In developing an analytical model for a FEL-based coherent electron cooling system, an infinite electron beam has been assumed for the modulation and correction processes. While the assumption has its limitation, it allows for an analytical close form solution to be obtained, which is essential for investigating the underlying scaling law, benchmarking the simulation codes and understanding the fundamental physics. 1D theory was previously applied to model a CeC FEL amplifier. However, the theory ignores diffraction effects and does not provide the transverse profile of the amplified electron density modulation. On the other hand, 3D theories developed for a finite electron beam usually have solutions expanded over infinite number of modes determined by the specific transverse boundary conditions. Unless the mode with the largest growth rate substantially dominates other modes, both evaluation and extracting scaling laws can be complicated. Furthermore, it is also preferable to have an analytical FEL model with assumptions consistent with the other two sections of a CeC system. Recently, we developed the FEL theory in an infinitely wide electron beam with {kappa}-1 (Lorentzian) energy distribution. Close form solutions have been obtained for the amplified current modulation initiated by an external electric field with various spatial-profiles. In this work, we extend the theory into {kappa}-2 energy distribution and study the evolution of current density induced by an initial density modulation.

  9. Quasi-ballistic carbon nanotube array transistors with current density exceeding Si and GaAs

    Science.gov (United States)

    Brady, Gerald J.; Way, Austin J.; Safron, Nathaniel S.; Evensen, Harold T.; Gopalan, Padma; Arnold, Michael S.

    2016-01-01

    Carbon nanotubes (CNTs) are tantalizing candidates for semiconductor electronics because of their exceptional charge transport properties and one-dimensional electrostatics. Ballistic transport approaching the quantum conductance limit of 2G0 = 4e2/h has been achieved in field-effect transistors (FETs) containing one CNT. However, constraints in CNT sorting, processing, alignment, and contacts give rise to nonidealities when CNTs are implemented in densely packed parallel arrays such as those needed for technology, resulting in a conductance per CNT far from 2G0. The consequence has been that, whereas CNTs are ultimately expected to yield FETs that are more conductive than conventional semiconductors, CNTs, instead, have underperformed channel materials, such as Si, by sixfold or more. We report quasi-ballistic CNT array FETs at a density of 47 CNTs μm−1, fabricated through a combination of CNT purification, solution-based assembly, and CNT treatment. The conductance is as high as 0.46 G0 per CNT. In parallel, the conductance of the arrays reaches 1.7 mS μm−1, which is seven times higher than the previous state-of-the-art CNT array FETs made by other methods. The saturated on-state current density is as high as 900 μA μm−1 and is similar to or exceeds that of Si FETs when compared at and equivalent gate oxide thickness and at the same off-state current density. The on-state current density exceeds that of GaAs FETs as well. This breakthrough in CNT array performance is a critical advance toward the exploitation of CNTs in logic, high-speed communications, and other semiconductor electronics technologies. PMID:27617293

  10. Analysis of nanosecond breaking of a high-density current in SOS diodes

    Science.gov (United States)

    Grekhov, I. V.; Lyublinskii, A. G.; Smirnova, I. A.

    2015-11-01

    Effect of a sharp (nanosecond) breaking of the reverse current with a density on the order of 103-104 A/cm2 in a silicon diode upon switching from direct to reverse bias voltage (so-called silicon opening switch, or SOS effect) is widely used in nanosecond technologies of gigawatt powers. For detailed analysis of the SOS effect, we constructed a special setup with small stray inductance, which makes it possible to test single SOS diodes with a working area of 1-2 mm2 in a wide range of current densities. Our experiments show, in particular, that the numerical model of the SOS effect developed at the Institute of Electrophysics, Ural Branch, Russian Academy of Sciences successfully described the experimental results. It is also shown that the charge extracted from the diode structure by the reverse current exceeds the charge introduced by a direct current pulse by not more than 10%, indicating a relatively small role of ionization processes. The possibility to carry out experiments on single samples with a small surface area allows us to study the SOS effect and considerably facilitates investigations aimed at the perfection of the design of SOS diodes.

  11. Atomic Densities, Polarizabilities, and Natural Orbitals Derived from Generalized Sturmian Calculations

    DEFF Research Database (Denmark)

    Avery, John Scales; Avery, James Emil; Aquilanti, Vincenzo;

    2004-01-01

    The generalized Sturmian method for atomic and molecular electronic structure calculations is a direct configuration interaction method in which the configurations are chosen to be isoenergetic solutions of an approximate N-electron Schrödinger equation with a weighted potential, $\\beta_\

  12. Calculating the Lifetimes of Metastable States with Complex Density Functional Theory.

    Science.gov (United States)

    Zhou, Yongxi; Ernzerhof, Matthias

    2012-07-19

    Among other applications, complex absorbing potentials (CAPs) have proven to be useful tools in the theory of metastable states. They facilitate the conversion of unbound states of a finite lifetime into normalized bound states with a complex energy. Adding CAPs to a conventional Hamiltonian turns it into a non-Hermitian operator. Recently, we introduced a complex density functional theory (CODFT) that extends the Kohn-Sham method to the realm of non-Hermitian systems. Here, we combine CAPs with CODFT and present the first application of CODFT to metastable systems. In particular, we consider the negative ions of the beryllium atom and the nitrogen molecule. Using conventional exchange-correlation functionals as functionals of a complex density, the resonance positions and the resonance lifetimes are obtained, and they are in line with the findings of other studies.

  13. A simple method to calculate first-passage time densities with arbitrary initial conditions

    Science.gov (United States)

    Nyberg, Markus; Ambjörnsson, Tobias; Lizana, Ludvig

    2016-06-01

    Numerous applications all the way from biology and physics to economics depend on the density of first crossings over a boundary. Motivated by the lack of general purpose analytical tools for computing first-passage time densities (FPTDs) for complex problems, we propose a new simple method based on the independent interval approximation (IIA). We generalise previous formulations of the IIA to include arbitrary initial conditions as well as to deal with discrete time and non-smooth continuous time processes. We derive a closed form expression for the FPTD in z and Laplace-transform space to a boundary in one dimension. Two classes of problems are analysed in detail: discrete time symmetric random walks (Markovian) and continuous time Gaussian stationary processes (Markovian and non-Markovian). Our results are in good agreement with Langevin dynamics simulations.

  14. Subspace accelerated inexact Newton method for large scale wave functions calculations in Density Functional Theory

    Energy Technology Data Exchange (ETDEWEB)

    Fattebert, J

    2008-07-29

    We describe an iterative algorithm to solve electronic structure problems in Density Functional Theory. The approach is presented as a Subspace Accelerated Inexact Newton (SAIN) solver for the non-linear Kohn-Sham equations. It is related to a class of iterative algorithms known as RMM-DIIS in the electronic structure community. The method is illustrated with examples of real applications using a finite difference discretization and multigrid preconditioning.

  15. Pseudopotential Density-Functional Calculations for Structures of Small Carbon Clusters CN (N = 2~8)

    Institute of Scientific and Technical Information of China (English)

    BAI Yu-Lin; CHEN Xiang-Rong; YANG Xiang-Dong; LU Peng-Fei

    2004-01-01

    We introduce a first-principles density-functional theory, i.e. the finite-difference pseudopotential densityfunctional theory in real space and the Langevin molecular dynamics annealing technique, to the descriptions of structures and some properties of small carbon clusters (CN, N = 2 ~ 8). It is shown that the odd-numbered clusters have linear structures and most of the even-numbered clusters prefer cyclic structures.

  16. Absolute Configuration Assignment of a Paraconic Acid Derivative via Vibrational Circular Dichroism Spectroscopy and Density Functional Theory Calculation.

    Science.gov (United States)

    Meninno, Sara; Rizzo, Paola; Abbate, Sergio; Longhi, Giovanna; Mazzeo, Giuseppe; Monaco, Guglielmo; Lattanzi, Alessandra; Zanasi, Riccardo

    2016-02-01

    Density functional theory calculation of the vibrational circular dichroism spectrum was used to assign the absolute configuration of an all-carbon quaternary β-stereocenter of a γ-butyrolactone recently synthesized through an asymmetric organocatalytic tandem aldol/lactonization sequence. Comparison with the experimental spectrum is satisfactory, on account of the fact that spectroscopic features are weak due to the presence of multiple conformers. As a result, the (R) absolute configuration was assigned to the (+) optical isomer.

  17. Time Dependent Density Functional Theory Calculations of Large Compact PAH Cations: Implications for the Diffuse Interstellar Bands

    Science.gov (United States)

    Weisman, Jennifer L.; Lee, Timothy J.; Salama, Farid; Gordon-Head, Martin; Kwak, Dochan (Technical Monitor)

    2002-01-01

    We investigate the electronic absorption spectra of several maximally pericondensed polycyclic aromatic hydrocarbon radical cations with time dependent density functional theory calculations. We find interesting trends in the vertical excitation energies and oscillator strengths for this series containing pyrene through circumcoronene, the largest species containing more than 50 carbon atoms. We discuss the implications of these new results for the size and structure distribution of the diffuse interstellar band carriers.

  18. Analysis of Vibration Mode for H2+F→HF+H Reaction Mechanism: Density functional Theory Calculation

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Three density functional theory methods (DFT) have been used to investigate the H2+F?HF+H reaction comparing with the Hartree-Fock method and Moller-Plesset (MP2) perturbation theory method. Through the analysis of the vibrational mode and vibrational frequency in the reaction process, the reaction mechanism has been discussed. The activation energy, the reorganization energy and rate constant of the ET reaction are calculated at semi-quantitative level.

  19. Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations

    Science.gov (United States)

    Hung, Linda; Huang, Chen; Shin, Ilgyou; Ho, Gregory S.; Lignères, Vincent L.; Carter, Emily A.

    2010-12-01

    : Intel with ifort; AMD Opteron with pathf90 Operating system: Linux Has the code been vectorized or parallelized?: Yes. Parallelization is implemented through domain composition using MPI. RAM: Problem dependent, but 2 GB is sufficient for up to 10,000 ions. Classification: 7.3 External routines: FFTW 2.1.5 ( http://www.fftw.org) Catalogue identifier of previous version: AEBN_v1_0 Journal reference of previous version: Comput. Phys. Comm. 179 (2008) 839 Does the new version supersede the previous version?: Yes Nature of problem: Given a set of coordinates describing the initial ion positions under periodic boundary conditions, recovers the ground state energy, electron density, ion positions, and cell lattice vectors predicted by orbital-free density functional theory. The computation of all terms is effectively linear scaling. Parallelization is implemented through domain decomposition, and up to ˜10,000 ions may be included in the calculation on just a single processor, limited by RAM. For example, when optimizing the geometry of ˜50,000 aluminum ions (plus vacuum) on 48 cores, a single iteration of conjugate gradient ion geometry optimization takes ˜40 minutes wall time. However, each CG geometry step requires two or more electron density optimizations, so step times will vary. Solution method: Computes energies as described in text; minimizes this energy with respect to the electron density, ion positions, and cell lattice vectors. Reasons for new version: To allow much larger systems to be simulated using PROFESS. Restrictions: PROFESS cannot use nonlocal (such as ultrasoft) pseudopotentials. A variety of local pseudopotential files are available at the Carter group website ( http://www.princeton.edu/mae/people/faculty/carter/homepage/research/localpseudopotentials/). Also, due to the current state of the kinetic energy functionals, PROFESS is only reliable for main group metals and some properties of semiconductors. Running time: Problem dependent: the test

  20. Improvement in the hydrogen desorption from MgH2 upon transition metals doping: A hybrid density functional calculations

    Directory of Open Access Journals (Sweden)

    Tanveer Hussain

    2013-10-01

    Full Text Available This study deals with the investigations of structural, electronic and thermodynamic properties of MgH2 doped with selected transition metals (TMs by means of hybrid density functional theory (PBE0. On the structural side, the calculated lattice parameters and equilibrium volumes increase in case of Sc, Zr and Y opposite to all the other dopants indicating volumetrically increased hydrogen density. Except Fe, all the dopants improve the kinetics of MgH2 by reducing the heat of adsorption with Cu, Nb, Ni and V proving more efficient than others studied TM’s. The electronic properties have been studied by density of states and correlated with hydrogen adsorption energies.