Czech Academy of Sciences Publication Activity Database
Zelinka, Jiří; Oral, Martin; Radlička, Tomáš
2015-01-01
Roč. 21, S4 (2015), s. 246-251 ISSN 1431-9276 R&D Projects: GA MŠk(CZ) LO1212 Institutional support: RVO:68081731 Keywords : electron optical system * calculations of current density Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering Impact factor: 1.730, year: 2015
Gandhi, Om P.; Kang, Gang
2001-11-01
This paper illustrates the use of the impedance method to calculate the electric fields and current densities induced in millimetre resolution anatomic models of the human body, namely an adult and 10- and 5-year-old children, for exposure to nonuniform magnetic fields typical of two assumed but representative electronic article surveillance (EAS) devices at 1 and 30 kHz, respectively. The devices assumed for the calculations are a solenoid type magnetic deactivator used at store checkouts and a pass-by panel-type EAS system consisting of two overlapping rectangular current-carrying coils used at entry and exit from a store. The impedance method code is modified to obtain induced current densities averaged over a cross section of 1 cm2 perpendicular to the direction of induced currents. This is done to compare the peak current densities with the limits or the basic restrictions given in the ICNIRP safety guidelines. Because of the stronger magnetic fields at lower heights for both the assumed devices, the peak 1 cm2 area-averaged current densities for the CNS tissues such as the brain and the spinal cord are increasingly larger for smaller models and are the highest for the model of the 5-year-old child. For both the EAS devices, the maximum 1 cm2 area-averaged current densities for the brain of the model of the adult are lower than the ICNIRP safety guideline, but may approach or exceed the ICNIRP basic restrictions for models of 10- and 5-year-old children if sufficiently strong magnetic fields are used.
Gandhi, O P; Kang, G
2001-11-01
This paper illustrates the use of the impedance method to calculate the electric fields and current densities induced in millimetre resolution anatomic models of the human body, namely an adult and 10- and 5-year-old children, for exposure to nonuniform magnetic fields typical of two assumed but representative electronic article surveillance (EAS) devices at 1 and 30 kHz, respectively. The devices assumed for the calculations are a solenoid type magnetic deactivator used at store checkouts and a pass-by panel-type EAS system consisting of two overlapping rectangular current-carrying coils used at entry and exit from a store. The impedance method code is modified to obtain induced current densities averaged over a cross section of 1 cm2 perpendicular to the direction of induced currents. This is done to compare the peak current densities with the limits or the basic restrictions given in the ICNIRP safety guidelines. Because of the stronger magnetic fields at lower heights for both the assumed devices, the peak 1 cm2 area-averaged current densities for the CNS tissues such as the brain and the spinal cord are increasingly larger for smaller models and are the highest for the model of the 5-year-old child. For both the EAS devices, the maximum 1 cm2 area-averaged current densities for the brain of the model of the adult are lower than the ICNIRP safety guideline, but may approach or exceed the ICNIRP basic restrictions for models of 10- and 5-year-old children if sufficiently strong magnetic fields are used.
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......, and Ni) and nonmagnetic (Si and Ge) solids, the exact-exchange current-spin-density functional approach does not significantly improve the accuracy of the corresponding spin-density functional results....
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...
International Nuclear Information System (INIS)
Kainz, Wolfgang; Chan, Dulciana D; Casamento, Jon P; Bassen, Howard I
2003-01-01
The finite difference time domain (FDTD) method in combination with a well established frequency scaling method was used to calculate the internal fields and current densities induced in a simple model of a pregnant woman and her foetus, when exposed to hand-held metal detectors. The pregnant woman and foetus were modelled using a simple semi-heterogeneous model in 10 mm resolution, consisting of three different types of tissue. The model is based on the scanned shape of a pregnant woman in the 34th gestational week. Nine different representative models of hand-held metal detectors operating in the frequency range from 8 kHz to 2 MHz were evaluated. The metal detectors were placed directly on the abdomen of the computational model with a spacing of 1 cm. Both the induced current density and the specific absorption rate (SAR) are well below the recommended limits for exposure of the general public published in the ICNIRP Guidelines and the IEEE C95.1 Standard. The highest current density is 8.3 mA m -2 and the highest SAR is 26.5 μW kg -1 . Compared to the limits for the induced current density recommended in the ICNIRP Guidelines, a minimum safety factor of 3 exists. Compared to the IEEE C95.1 Standard, a safety factor of 60,000 for the specific absorption rate was found. Based on the very low specific absorption rate and an induced current density below the recommended exposure limits, significant temperature rise or nerve stimulation in the pregnant woman or in the foetus can be excluded
Energy Technology Data Exchange (ETDEWEB)
Mahi, F.Z. [Science and Technology Institute, University of Bechar, 08000 Bechar (Algeria)], E-mail: fati_zo_mahi2002@yahoo.fr; Helmaoui, A. [Science and Technology Institute, University of Bechar, 08000 Bechar (Algeria); Varani, L. [Institut d' Electronique du Sud (CNRS UMR 5214), Universite Montpellier II, 34095 Montpellier (France); Shiktorov, P.; Starikov, E.; Gruzhinskis, V. [Semiconductor Physics Institute, 01108 Vilnius (Lithuania)
2008-10-01
An analytical model for the noise spectrum of nanometric Schottky-barrier diodes (SBD) is developed. The calculated frequency dependence of the spectral density of current fluctuations exhibits resonances in the terahertz domain which are discussed and analyzed as functions of the length of the diode, free carrier concentration, length of the depletion region and applied voltage. A good agreement obtained with direct Monte Carlo simulations of GaAs SBDs operating from barrier-limited to flat-band conditions fully validates the proposed approach.
International Nuclear Information System (INIS)
Dimbylow, P.; Findlay, R.
2010-01-01
This paper presents calculations of the induced current density in the body at 50 Hz from applied electric and magnetic fields. An extensive ensemble of 25 voxel models has been used to investigate the effects of body posture, anatomy, age and pregnancy. This set includes six adult models, eight child models and seven pregnant female models at various stages of gestation. The four postures investigated in the HPA adult model, NORMAN, were the standard position with the arms at the side, with the arms vertically above the head, the arms horizontally to the side and sitting. (authors)
Current interruption transients calculation
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,
Lazzeretti, Paolo
2018-04-01
It is shown that nonsymmetric second-rank current density tensors, related to the current densities induced by magnetic fields and nuclear magnetic dipole moments, are fundamental properties of a molecule. Together with magnetizability, nuclear magnetic shielding, and nuclear spin-spin coupling, they completely characterize its response to magnetic perturbations. Gauge invariance, resolution into isotropic, deviatoric, and antisymmetric parts, and contributions of current density tensors to magnetic properties are discussed. The components of the second-rank tensor properties are rationalized via relationships explicitly connecting them to the direction of the induced current density vectors and to the components of the current density tensors. The contribution of the deviatoric part to the average value of magnetizability, nuclear shielding, and nuclear spin-spin coupling, uniquely determined by the antisymmetric part of current density tensors, vanishes identically. The physical meaning of isotropic and anisotropic invariants of current density tensors has been investigated, and the connection between anisotropy magnitude and electron delocalization has been discussed.
International Nuclear Information System (INIS)
Hively, L.M.; Miley, G.M.
1980-03-01
The code calculates flux-surfaced-averaged values of alpha density, current, and electron/ion heating profiles in realistic, non-circular tokamak plasmas. The code is written in FORTRAN and execute on the CRAY-1 machine at the Magnetic Fusion Energy Computer Center
Dioguardi, Fabio; Mele, Daniela
2018-03-01
This paper presents PYFLOW_2.0, a hazard tool for the calculation of the impact parameters of dilute pyroclastic density currents (DPDCs). DPDCs represent the dilute turbulent type of gravity flows that occur during explosive volcanic eruptions; their hazard is the result of their mobility and the capability to laterally impact buildings and infrastructures and to transport variable amounts of volcanic ash along the path. Starting from data coming from the analysis of deposits formed by DPDCs, PYFLOW_2.0 calculates the flow properties (e.g., velocity, bulk density, thickness) and impact parameters (dynamic pressure, deposition time) at the location of the sampled outcrop. Given the inherent uncertainties related to sampling, laboratory analyses, and modeling assumptions, the program provides ranges of variations and probability density functions of the impact parameters rather than single specific values; from these functions, the user can interrogate the program to obtain the value of the computed impact parameter at any specified exceedance probability. In this paper, the sedimentological models implemented in PYFLOW_2.0 are presented, program functionalities are briefly introduced, and two application examples are discussed so as to show the capabilities of the software in quantifying the impact of the analyzed DPDCs in terms of dynamic pressure, volcanic ash concentration, and residence time in the atmosphere. The software and user's manual are made available as a downloadable electronic supplement.
Current interruption by density depression
International Nuclear Information System (INIS)
Wagner, J.S.; Tajima, T.; Akasofu, S.I.
1985-04-01
Using a one-dimensional electrostatic particle code, we examine processes associated with current interruption in a collisionless plasma when a density depression is present along the current channel. Current interruption due to double layers was suggested by Alfven and Carlqvist (1967) as a cause of solar flares. At a local density depression, plasma instabilities caused by an electron current flow are accentuated, leading to current disruption. Our simulation study encompasses a wide range of the parameters in such a way that under appropriate conditions, both the Alfven and Carlqvist (1967) regime and the Smith and Priest (1972) regime take place. In the latter regime the density depression decays into a stationary structure (''ion-acoustic layer'') which spawns a series of ion-acoustic ''solitons'' and ion phase space holes travelling upstream. A large inductance of the current circuit tends to enhance the plasma instabilities
High current density ion source
International Nuclear Information System (INIS)
King, H.J.
1977-01-01
A high-current-density ion source with high total current is achieved by individually directing the beamlets from an electron bombardment ion source through screen and accelerator electrodes. The openings in these screen and accelerator electrodes are oriented and positioned to direct the individual beamlets substantially toward a focus point. 3 figures, 1 table
Calculation of persistent currents in superconducting magnets
Directory of Open Access Journals (Sweden)
C. Völlinger
2000-12-01
Full Text Available This paper describes a semianalytical hysteresis model for hard superconductors. The model is based on the critical state model considering the dependency of the critical current density on the varying local field in the superconducting filaments. By combining this hysteresis model with numerical field computation methods, it is possible to calculate the persistent current multipole errors in the magnet taking local saturation effects in the magnetic iron parts into consideration. As an application of the method, the use of soft magnetic iron sheets (coil protection sheets mounted between the coils and the collars for partial compensation of the multipole errors during the ramping of the magnets is investigated.
Calculation of the density of liquid radon
International Nuclear Information System (INIS)
Herreman, W.
1980-01-01
Eleven condensed gases were investigated to relate their critical molar volume Vsub(c) to their molar volume Vsub(o)(Vsub(o) is the molar volume where the fluidity phi = 0). From this relationship the critical density of radon was calculated psub(c) = 1613 kg m -3 . From this principle of corresponding states for viscosity and with this value for psub(c) the density for the saturated liquid state of radon was predicted. (author)
Effect of current density on the anodization of zircaloy-2
International Nuclear Information System (INIS)
Bhaskar Reddy, P.; Panasa Reddy, A.
2005-01-01
The effect of current density on the kinetics of anodization of Zircaloy-2 in 0.1 M potassium tartarate have been studied at various constant current densities ranging from 2 to 10 mA.cm -2 and at room temperature to investigate the exponential dependence of ionic current density on the field across the oxide. The rate of anodic film formation (dV/dt), the current efficiency the differential field of formation (F) and the ionic current density (i i ) were calculated. It was found that all these parameters were increased with increase of current density. The induction period was decreased with the increase of current density. It was also found that the plot of log (ionic current density) vs differential field gave fairly a linear relationship. The kinetic parameters, half jump distance (a) and height of the energy barrier (W) were calculated. (author)
Computational methods in calculating superconducting current problems
Brown, David John, II
Various computational problems in treating superconducting currents are examined. First, field inversion in spatial Fourier transform space is reviewed to obtain both one-dimensional transport currents flowing down a long thin tape, and a localized two-dimensional current. The problems associated with spatial high-frequency noise, created by finite resolution and experimental equipment, are presented, and resolved with a smooth Gaussian cutoff in spatial frequency space. Convergence of the Green's functions for the one-dimensional transport current densities is discussed, and particular attention is devoted to the negative effects of performing discrete Fourier transforms alone on fields asymptotically dropping like 1/r. Results of imaging simulated current densities are favorably compared to the original distributions after the resulting magnetic fields undergo the imaging procedure. The behavior of high-frequency spatial noise, and the behavior of the fields with a 1/r asymptote in the imaging procedure in our simulations is analyzed, and compared to the treatment of these phenomena in the published literature. Next, we examine calculation of Mathieu and spheroidal wave functions, solutions to the wave equation in elliptical cylindrical and oblate and prolate spheroidal coordinates, respectively. These functions are also solutions to Schrodinger's equations with certain potential wells, and are useful in solving time-varying superconducting problems. The Mathieu functions are Fourier expanded, and the spheroidal functions expanded in associated Legendre polynomials to convert the defining differential equations to recursion relations. The infinite number of linear recursion equations is converted to an infinite matrix, multiplied by a vector of expansion coefficients, thus becoming an eigenvalue problem. The eigenvalue problem is solved with root solvers, and the eigenvector problem is solved using a Jacobi-type iteration method, after preconditioning the
Uncertainties in Climatological Seawater Density Calculations
Dai, Hao; Zhang, Xining
2018-03-01
In most applications, with seawater conductivity, temperature, and pressure data measured in situ by various observation instruments e.g., Conductivity-Temperature-Depth instruments (CTD), the density which has strong ties to ocean dynamics and so on is computed according to equations of state for seawater. This paper, based on density computational formulae in the Thermodynamic Equation of Seawater 2010 (TEOS-10), follows the Guide of the expression of Uncertainty in Measurement (GUM) and assesses the main sources of uncertainties. By virtue of climatological decades-average temperature/Practical Salinity/pressure data sets in the global ocean provided by the National Oceanic and Atmospheric Administration (NOAA), correlation coefficients between uncertainty sources are determined and the combined standard uncertainties uc>(ρ>) in seawater density calculations are evaluated. For grid points in the world ocean with 0.25° resolution, the standard deviations of uc>(ρ>) in vertical profiles cover the magnitude order of 10-4 kg m-3. The uc>(ρ>) means in vertical profiles of the Baltic Sea are about 0.028kg m-3 due to the larger scatter of Absolute Salinity anomaly. The distribution of the uc>(ρ>) means in vertical profiles of the world ocean except for the Baltic Sea, which covers the range of >(0.004,0.01>) kg m-3, is related to the correlation coefficient r>(SA,p>) between Absolute Salinity SA and pressure p. The results in the paper are based on sensors' measuring uncertainties of high accuracy CTD. Larger uncertainties in density calculations may arise if connected with lower sensors' specifications. This work may provide valuable uncertainty information required for reliability considerations of ocean circulation and global climate models.
Microhartree precision in density functional theory calculations
Gulans, Andris; Kozhevnikov, Anton; Draxl, Claudia
2018-04-01
To address ultimate precision in density functional theory calculations we employ the full-potential linearized augmented plane-wave + local-orbital (LAPW + lo) method and justify its usage as a benchmark method. LAPW + lo and two completely unrelated numerical approaches, the multiresolution analysis (MRA) and the linear combination of atomic orbitals, yield total energies of atoms with mean deviations of 0.9 and 0.2 μ Ha , respectively. Spectacular agreement with the MRA is reached also for total and atomization energies of the G2-1 set consisting of 55 molecules. With the example of α iron we demonstrate the capability of LAPW + lo to reach μ Ha /atom precision also for periodic systems, which allows also for the distinction between the numerical precision and the accuracy of a given functional.
Enhancing critical current density of cuprate superconductors
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.
Nuclear friction calculated from nucleon currents
International Nuclear Information System (INIS)
Pi, M.; Vinas, X.; Barranco, M.; La Rana, G.; Leray, S.; Lucas, R.; Ngo, C.; Tomasi, E.
1984-01-01
Nuclear friction can be connected to the number of nucleons exchanged between two interacting nuclei. The proximity scaling allows to reduce this problem to a calculation of the nucleon current between two semi infinite slabs of nuclear matter facing each other. In this paper we review the approximations and the results concerning this problem with a special emphasis on the physical ideas. Applications of nucleons currents to Fermi jets and to the calculation of a part of the imaginary potential are also discussed
Current density profile evolution in JET
International Nuclear Information System (INIS)
Stubberfield, P.M.; Balet, B.; Campbell, D.; Challis, C.D.; Cordey, J.G.; O'Rourke, J.; Hammett, G.; Schmidt, G.L.
1989-01-01
Simulation studies have been made of the current density profile evolution in discharges where the bootstrap current is expected to be significant. The changes predicted in the total current profile have been confirmed by comparison with experimental results. (author) 8 refs., 6 figs
Current distribution tomography for determination of internal current density distributions
International Nuclear Information System (INIS)
Gailey, P.C.
1993-01-01
A method is presented for determination of current densities inside a cylindrical object using measurements of the magnetic fields outside the object. The cross section of the object is discretized with the current assumed constant over each defined region. Magnetic fields outside the object are related to the internal current densities through a geometry matrix which can be inverted to yield a solution for the current densities in terms of the measured fields. The primary limitation of this technique results from singularities in the geometry matrix that arise due to cylindrical symmetry of the problem. Methods for circumventing the singularities to obtain information about the distribution of current densities are discussed. This process of current distribution tomography is designed to determine internal body current densities using measurements of the external magnetic field distribution. It is non-invasive, and relatively simple to implement. Although related to a more general study of magnetic imaging which has been used to investigate endogenous currents in the brain and other parts of the body, it is restricted to currents either applied directly or induced by exposure to an external field. The research is related to public concern about the possibility of health effects resulting from exposure to power frequency electric and magnetic fields
Density-density functionals and effective potentials in many-body electronic structure calculations
International Nuclear Information System (INIS)
Reboredo, Fernando A.; Kent, Paul R.
2008-01-01
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We focus on diffusion quantum Monte Carlo applications that require trial wave functions with optimal Fermion nodes. The theory is extensible and can be used to understand current practices in several electronic structure methods within a generalized density functional framework. The theory justifies and stimulates the search of optimal empirical density functionals and effective potentials for accurate calculations of the properties of real materials, but also cautions on the limits of their applicability. The concepts are tested and validated with a near-analytic model.
Measurement of neoclassically predicted edge current density at ASDEX Upgrade
Dunne, M. G.; McCarthy, P. J.; Wolfrum, E.; Fischer, R.; Giannone, L.; Burckhart, A.; the ASDEX Upgrade Team
2012-12-01
Experimental confirmation of neoclassically predicted edge current density in an ELMy H-mode plasma is presented. Current density analysis using the CLISTE equilibrium code is outlined and the rationale for accuracy of the reconstructions is explained. Sample profiles and time traces from analysis of data at ASDEX Upgrade are presented. A high time resolution is possible due to the use of an ELM-synchronization technique. Additionally, the flux-surface-averaged current density is calculated using a neoclassical approach. Results from these two separate methods are then compared and are found to validate the theoretical formula. Finally, several discharges are compared as part of a fuelling study, showing that the size and width of the edge current density peak at the low-field side can be explained by the electron density and temperature drives and their respective collisionality modifications.
Measurement of neoclassically predicted edge current density at ASDEX Upgrade
International Nuclear Information System (INIS)
Dunne, M.G.; McCarthy, P.J.; Wolfrum, E.; Fischer, R.; Giannone, L.; Burckhart, A.
2012-01-01
Experimental confirmation of neoclassically predicted edge current density in an ELMy H-mode plasma is presented. Current density analysis using the CLISTE equilibrium code is outlined and the rationale for accuracy of the reconstructions is explained. Sample profiles and time traces from analysis of data at ASDEX Upgrade are presented. A high time resolution is possible due to the use of an ELM-synchronization technique. Additionally, the flux-surface-averaged current density is calculated using a neoclassical approach. Results from these two separate methods are then compared and are found to validate the theoretical formula. Finally, several discharges are compared as part of a fuelling study, showing that the size and width of the edge current density peak at the low-field side can be explained by the electron density and temperature drives and their respective collisionality modifications. (paper)
Efficient pseudospectral methods for density functional calculations
International Nuclear Information System (INIS)
Murphy, R. B.; Cao, Y.; Beachy, M. D.; Ringnalda, M. N.; Friesner, R. A.
2000-01-01
Novel improvements of the pseudospectral method for assembling the Coulomb operator are discussed. These improvements consist of a fast atom centered multipole method and a variation of the Head-Gordan J-engine analytic integral evaluation. The details of the methodology are discussed and performance evaluations presented for larger molecules within the context of DFT energy and gradient calculations. (c) 2000 American Institute of Physics
Current density fluctuations and ambipolarity of transport
International Nuclear Information System (INIS)
Shen, W.; Dexter, R.N.; Prager, S.C.
1991-10-01
The fluctuation in the plasma current density is measured in the MIST reversed field pinch experiment. Such fluctuations, and the measured radial profile of the k spectrum of magnetic fluctuations, supports the view and that low frequency fluctuations (f r >) demonstrates that radial particle transport from particle motion parallel to a fluctuating magnetic field is ambipolar over the full frequency range
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...
Monte Carlo neutral density calculations for ELMO Bumpy Torus
International Nuclear Information System (INIS)
Davis, W.A.; Colchin, R.J.
1986-11-01
The steady-state nature of the ELMO Bumpy Torus (EBT) plasma implies that the neutral density at any point inside the plasma volume will determine the local particle confinement time. This paper describes a Monte Carlo calculation of three-dimensional atomic and molecular neutral density profiles in EBT. The calculation has been done using various models for neutral source points, for launching schemes, for plasma profiles, and for plasma densities and temperatures. Calculated results are compared with experimental observations - principally spectroscopic measurements - both for guidance in normalization and for overall consistency checks. Implications of the predicted neutral profiles for the fast-ion-decay measurement of neutral densities are also addressed
Calculation of power density with MCNP in TRIGA reactor
International Nuclear Information System (INIS)
Snoj, L.; Ravnik, M.
2006-01-01
Modern Monte Carlo codes (e.g. MCNP) allow calculation of power density distribution in 3-D geometry assuming detailed geometry without unit-cell homogenization. To normalize MCNP calculation by the steady-state thermal power of a reactor, one must use appropriate scaling factors. The description of the scaling factors is not adequately described in the MCNP manual and requires detailed knowledge of the code model. As the application of MCNP for power density calculation in TRIGA reactors has not been reported in open literature, the procedure of calculating power density with MCNP and its normalization to the power level of a reactor is described in the paper. (author)
Improved density functional calculations for atoms, molecules and surfaces
International Nuclear Information System (INIS)
Fricke, B.; Anton, J.; Fritzsche, S.; Sarpe-Tudoran, C.
2005-01-01
The non-collinear and collinear descriptions within relativistic density functional theory is described. We present results of both non-collinear and collinear calculations for atoms, diatomic molecules, and some surface simulations. We find that the accuracy of our density functional calculations for the smaller systems is comparable to good quantum chemical calculations, and thus this method provides a sound basis for larger systems where no such comparison is possible. (author)
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...
Current density and continuity in discretized models
International Nuclear Information System (INIS)
Boykin, Timothy B; Luisier, Mathieu; Klimeck, Gerhard
2010-01-01
Discrete approaches have long been used in numerical modelling of physical systems in both research and teaching. Discrete versions of the Schroedinger equation employing either one or several basis functions per mesh point are often used by senior undergraduates and beginning graduate students in computational physics projects. In studying discrete models, students can encounter conceptual difficulties with the representation of the current and its divergence because different finite-difference expressions, all of which reduce to the current density in the continuous limit, measure different physical quantities. Understanding these different discrete currents is essential and requires a careful analysis of the current operator, the divergence of the current and the continuity equation. Here we develop point forms of the current and its divergence valid for an arbitrary mesh and basis. We show that in discrete models currents exist only along lines joining atomic sites (or mesh points). Using these results, we derive a discrete analogue of the divergence theorem and demonstrate probability conservation in a purely localized-basis approach.
Recent experimental results on level densities for compound reaction calculations
International Nuclear Information System (INIS)
Voinov, A.V.
2012-01-01
There is a problem related to the choice of the level density input for Hauser-Feshbach model calculations. Modern computer codes have several options to choose from but it is not clear which of them has to be used in some particular cases. Availability of many options helps to describe existing experimental data but it creates problems when it comes to predictions. Traditionally, different level density systematics are based on experimental data from neutron resonance spacing which are available for a limited spin interval and one parity only. On the other hand reaction cross section calculations use the total level density. This can create large uncertainties when converting the neutron resonance spacing to the total level density that results in sizable uncertainties in cross section calculations. It is clear now that total level densities need to be studied experimentally in a systematic manner. Such information can be obtained only from spectra of compound nuclear reactions. The question is does level densities obtained from compound nuclear reactions keep the same regularities as level densities obtained from neutron resonances- Are they consistent- We measured level densities of 59-64 Ni isotopes from proton evaporation spectra of 6,7 Li induced reactions. Experimental data are presented. Conclusions of how level density depends on the neutron number and on the degree of proximity to the closed shell ( 56 Ni) are drawn. The level density parameters have been compared with parameters obtained from the analysis of neutron resonances and from model predictions
Starting SCF Calculations by Superposition of Atomic Densities
van Lenthe, J.H.; Zwaans, R.; van Dam, H.J.J.; Guest, M.F.
2006-01-01
We describe the procedure to start an SCF calculation of the general type from a sum of atomic electron densities, as implemented in GAMESS-UK. Although the procedure is well-known for closed-shell calculations and was already suggested when the Direct SCF procedure was proposed, the general
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...
Inverse anisotropic conductivity from internal current densities
International Nuclear Information System (INIS)
Bal, Guillaume; Guo, Chenxi; Monard, François
2014-01-01
This paper concerns the reconstruction of a fully anisotropic conductivity tensor γ from internal current densities of the form J = γ∇u, where u solves a second-order elliptic equation ∇ · (γ∇u) = 0 on a bounded domain X with prescribed boundary conditions. A minimum number of n + 2 such functionals known on Y⊂X, where n is the spatial dimension, is sufficient to guarantee a unique and explicit reconstruction of γ locally on Y. Moreover, we show that γ is reconstructed with a loss of one derivative compared to errors in the measurement of J in the general case and no loss of derivatives in the special case where γ is scalar. We also describe linear combinations of mixed partial derivatives of γ that exhibit better stability properties and hence can be reconstructed with better resolution in practice. (paper)
Computation of the current density in nonlinear materials subjected to large current pulses
International Nuclear Information System (INIS)
Hodgdon, M.L.; Hixson, R.S.; Parsons, W.M.
1991-01-01
This paper reports that the finite element method and the finite difference method are used to calculate the current distribution in two nonlinear conductors. The first conductor is a small ferromagnetic wire subjected to a current pulse that rises to 10,000 Amperes in 10 microseconds. Results from the transient thermal and transient magnetic solvers of the finite element code FLUX2D are used to compute the current density in the wire. The second conductor is a metal oxide varistor. Maxwell's equations, Ohm's law and the varistor relation for the resistivity and the current density of p = αj -β are used to derive a nonlinear differential equation. The solutions of the differential equation are obtained by a finite difference approximation and a shooting method. The behavior predicted by these calculations is in agreement with experiments
MATERIAL COMPOSITIONS AND NUMBER DENSITIES FOR NEUTRONICS CALCULATIONS
International Nuclear Information System (INIS)
D. A. Thomas
1996-01-01
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
Calculations on the vibrational level density in highly excited formaldehyde
International Nuclear Information System (INIS)
Rashev, Svetoslav; Moule, David C.
2003-01-01
The object of the present work is to develop a model that provides realistic estimates of the vibrational level density in polyatomic molecules in a given electronic state, at very high (chemically relevant) vibrational excitation energies. For S 0 formaldehyde (D 2 CO), acetylene, and a number of triatomics, the estimates using conventional spectroscopic formulas have yielded densities at the dissociation threshold, very much lower than the experimentally measured values. In the present work we have derived a general formula for the vibrational energy levels of a polyatomic molecule, which is a generalization of the conventional Dunham spectroscopic expansion. Calculations were performed on the vibrational level density in S 0 D 2 CO, H 2 C 2 , and NO 2 at excitation energies in the vicinity of the dissociation limit, using the newly derived formula. The results from the calculations are in reasonable agreement with the experimentally measured data
Bulk density calculations from prompt gamma ray yield
International Nuclear Information System (INIS)
Naqvi, A.A.; Nagadi, M.M.; Al-Amoudi, O.S.B.; Maslehuddin, M.
2006-01-01
Full text: The gamma ray yield from a Prompt Gamma ray Neutron Activation Analysis (PGNAA) setup is a linear function of element concentration and neutron flux in a the sample with constant bulk density. If the sample bulk density varies as well, then the element concentration and the neutron flux has a nonlinear correlation with the gamma ray yield [1]. The measurement of gamma ray yield non-linearity from samples and a standard can be used to estimate the bulk density of the samples. In this study the prompt gamma ray yield from Blast Furnace Slag, Fly Ash, Silica Fumes and Superpozz cements samples have been measured as a function of their calcium and silicon concentration using KFUPM accelerator-based PGNAA setup [2]. Due to different bulk densities of the blended cement samples, the measured gamma ray yields have nonlinear correlation with calcium and silicon concentration of the samples. The non-linearity in the yield was observed to increase with gamma rays energy and element concentration. The bulk densities of the cement samples were calculated from ratio of gamma ray yield from blended cement and that from a Portland cement standard. The calculated bulk densities have good agreement with the published data. The result of this study will be presented
Self-consistent ECCD calculations with bootstrap current
International Nuclear Information System (INIS)
Decker, J.; Bers, A.; Ram, A. K; Peysson, Y.
2003-01-01
wave parameters that optimizes the RF driven current. Taking into account neoclassical corrections, the difference decreases down to 40%, since the synergism with bootstrap current is more favorable for the ECCD case in the example here considered. Beyond the enhanced figure of merit, the main advantage of OKCD in the present case is the large absorption abs >, as compared to ECCD, which would allow a large current drive in a single pass. The figure of merit for ECCD and OKCD has been investigated for various EC wave parameters. When the EC wave is launched so that the resonance condition takes place on the low field side, the presence of trapped electrons make OKCD more favorable for controlling locally the current density. The synergy between RF and bootstrap currents is found to be dominated by kinetic effects, the rise of the electron temperature due to the absorbed EC power leading only to a modest enhancement, less than 10% of the synergism found in our calculations. Numerical simulations show that synergistic effects scale linearly with the bootstrap current. Therefore, maximizing the bootstrap fraction contributes to reduce the recycled power in a reactor for current profile control, at a given current density level
Calculations of nuclear energies using the energy density formalism
International Nuclear Information System (INIS)
Pu, W.W.T.
1975-01-01
The energy density formalism (EDF) is used to investigate two problems. In this formalism the energy of the nucleus is expressed as a functional of its density. The nucleus energy is obtained by minimizing the functional with respect to the density. The first problem has to do with the stability of nuclei having shapes of different degrees of central depression (bubble shapes). It is shown that the bubble shapes are energetically favorable only for unrealistically large nuclei. Particularly, the super heavy nucleus that has been suggested (Z = 114, N = 184) prefers a shape with constant central density. These results are in good agreement with earlier calculations using the liquid drop model. The second problem concerns an anomaly detected experimentally in the isotope shift of mercury. The isotope shifts among a long chain of mercury isotopes show a sudden change as the neutron number is reduced. In particular, the experimental result suggests that the effective size of the charge distributions of 183 Hg and 185 Hg are as large as that of 196 Hg. Such sudden changes in other nuclei have been attributed to a sudden onset of permanent quadruple deformation. In the case of mercury there is no experimental evidence for deformed shapes. It was, therefore, suggested that the proton distribution might develop a central depression in the lighter isotopes. The EDF is used to investigate the mercury isotope shift anomaly following the aforementioned suggestion. Specifically, nucleon densities with different degrees of central depression are generated. Energies corresponding to these densities are obtained. To allow for shell effects, nucleon densities are obtained from single-particle wave functions. Calculations are made for a few mercury isotopes, especially for 184 Hg. The results are that in all cases the energy is lower for densities corresponding to a solid spherical shape
High current density ion beam measurement techniques
International Nuclear Information System (INIS)
Ko, W.C.; Sawatzky, E.
1976-01-01
High ion beam current measurements are difficult due to the presence of the secondary particles and beam neutralization. For long Faraday cages, true current can be obtained only by negative bias on the target and by summing the cage wall and target currents; otherwise, the beam will be greatly distorted. For short Faraday cages, a combination of small magnetic field and the negative target bias results in correct beam current. Either component alone does not give true current
A J matrix engine for density functional theory calculations
International Nuclear Information System (INIS)
White, C.A.; Head-Gordon, M.
1996-01-01
We introduce a new method for the formation of the J matrix (Coulomb interaction matrix) within a basis of Cartesian Gaussian functions, as needed in density functional theory and Hartree endash Fock calculations. By summing the density matrix into the underlying Gaussian integral formulas, we have developed a J matrix open-quote open-quote engine close-quote close-quote which forms the exact J matrix without explicitly forming the full set of two electron integral intermediates. Several precomputable quantities have been identified, substantially reducing the number of floating point operations and memory accesses needed in a J matrix calculation. Initial timings indicate a speedup of greater than four times for the (pp parallel pp) class of integrals with speedups increasing to over ten times for (ff parallel ff) integrals. copyright 1996 American Institute of Physics
Lower-hybrid counter current drive for edge current density modification in DIII-D
International Nuclear Information System (INIS)
Fenstermacher, M.E.; Nevins, W.M.; Porkolab, M.; Bonoli, P.T.; Harvey, R.W.
1994-01-01
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 will be 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 e and T e , and launched wave spectrum will also be shown
Probability Density Estimation Using Neural Networks in Monte Carlo Calculations
International Nuclear Information System (INIS)
Shim, Hyung Jin; Cho, Jin Young; Song, Jae Seung; Kim, Chang Hyo
2008-01-01
The Monte Carlo neutronics analysis requires the capability for a tally distribution estimation like an axial power distribution or a flux gradient in a fuel rod, etc. This problem can be regarded as a probability density function estimation from an observation set. We apply the neural network based density estimation method to an observation and sampling weight set produced by the Monte Carlo calculations. The neural network method is compared with the histogram and the functional expansion tally method for estimating a non-smooth density, a fission source distribution, and an absorption rate's gradient in a burnable absorber rod. The application results shows that the neural network method can approximate a tally distribution quite well. (authors)
Calculation of nuclear spin-spin coupling constants using frozen density embedding
Energy Technology Data Exchange (ETDEWEB)
Götz, Andreas W., E-mail: agoetz@sdsc.edu [San Diego Supercomputer Center, University of California San Diego, 9500 Gilman Dr MC 0505, La Jolla, California 92093-0505 (United States); Autschbach, Jochen [Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000 (United States); Visscher, Lucas, E-mail: visscher@chem.vu.nl [Amsterdam Center for Multiscale Modeling (ACMM), VU University Amsterdam, Theoretical Chemistry, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands)
2014-03-14
We present a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors within the framework of current-spin-density-functional theory. Our approach is based on the frozen-density embedding scheme within density-functional theory and extends a previously reported subsystem-based approach for the calculation of nuclear magnetic resonance shielding tensors to magnetic fields which couple not only to orbital but also spin degrees of freedom. This leads to a formulation in which the electron density, the induced paramagnetic current, and the induced spin-magnetization density are calculated separately for the individual subsystems. This is particularly useful for the inclusion of environmental effects in the calculation of nuclear spin-spin coupling constants. Neglecting the induced paramagnetic current and spin-magnetization density in the environment due to the magnetic moments of the coupled nuclei leads to a very efficient method in which the computationally expensive response calculation has to be performed only for the subsystem of interest. We show that this approach leads to very good results for the calculation of solvent-induced shifts of nuclear spin-spin coupling constants in hydrogen-bonded systems. Also for systems with stronger interactions, frozen-density embedding performs remarkably well, given the approximate nature of currently available functionals for the non-additive kinetic energy. As an example we show results for methylmercury halides which exhibit an exceptionally large shift of the one-bond coupling constants between {sup 199}Hg and {sup 13}C upon coordination of dimethylsulfoxide solvent molecules.
Molecular structures from density functional calculations with simulated annealing
International Nuclear Information System (INIS)
Jones, R.O.
1991-01-01
The geometrical structure of any aggregate of atoms is one of its basic properties and, in principle, straightforward to predict. One chooses a structure, determines the total energy E of the system of electrons and ions, and repeats the calculation for all possible geometries. The ground state structure is that with the lowest energy. A quantum mechanical calculation of the exact wave function Ψ would lead to the total energy, but this is practicable only in very small molecules. Furthermore, the number of local minima in the energy surface increases dramatically with increasing molecular size. While traditional ab initio methods have had many impressive successes, the difficulties have meant that they have focused on systems with relatively few local minima, or have used experiments or experience to limit the range of geometries studied. On the other hand, calculations for much larger molecules and extended systems are often forced to use simplifying assumptions about the interatomic forces that limit their predictive capability. The approach described here avoids both of these extremes: Total energies of predictive value are calculated without using semi-empirical force laws, and the problem of multiple minima in the energy surface is addressed. The density functional formalism, with a local density approximation for the exchange-correlation energy, allows one to calculate the total energy for a given geometry in an efficient, if approximate, manner. Calculations for heavier elements are not significantly more difficult than for those in the first row and provide an ideal way to study bonding trends. When coupled with finite-temperature molecular dynamics, this formalism can avoid many of the energetically unfavorable minima in the energy surface. We show here that the method leads to surprising and exciting results. (orig.)
Linear calculations of edge current driven kink modes with BOUT++ code
Energy Technology Data Exchange (ETDEWEB)
Li, G. Q., E-mail: ligq@ipp.ac.cn; Xia, T. Y. [Institute of Plasma Physics, CAS, Hefei, Anhui 230031 (China); Lawrence Livermore National Laboratory, Livermore, California 94550 (United States); Xu, X. Q. [Lawrence Livermore National Laboratory, Livermore, California 94550 (United States); Snyder, P. B.; Turnbull, A. D. [General Atomics, San Diego, California 92186 (United States); Ma, C. H.; Xi, P. W. [Lawrence Livermore National Laboratory, Livermore, California 94550 (United States); FSC, School of Physics, Peking University, Beijing 100871 (China)
2014-10-15
This work extends previous BOUT++ work to systematically study the impact of edge current density on edge localized modes, and to benchmark with the GATO and ELITE codes. Using the CORSICA code, a set of equilibria was generated with different edge current densities by keeping total current and pressure profile fixed. Based on these equilibria, the effects of the edge current density on the MHD instabilities were studied with the 3-field BOUT++ code. For the linear calculations, with increasing edge current density, the dominant modes are changed from intermediate-n and high-n ballooning modes to low-n kink modes, and the linear growth rate becomes smaller. The edge current provides stabilizing effects on ballooning modes due to the increase of local shear at the outer mid-plane with the edge current. For edge kink modes, however, the edge current does not always provide a destabilizing effect; with increasing edge current, the linear growth rate first increases, and then decreases. In benchmark calculations for BOUT++ against the linear results with the GATO and ELITE codes, the vacuum model has important effects on the edge kink mode calculations. By setting a realistic density profile and Spitzer resistivity profile in the vacuum region, the resistivity was found to have a destabilizing effect on both the kink mode and on the ballooning mode. With diamagnetic effects included, the intermediate-n and high-n ballooning modes can be totally stabilized for finite edge current density.
Linear calculations of edge current driven kink modes with BOUT++ code
International Nuclear Information System (INIS)
Li, G. Q.; Xia, T. Y.; Xu, X. Q.; Snyder, P. B.; Turnbull, A. D.; Ma, C. H.; Xi, P. W.
2014-01-01
This work extends previous BOUT++ work to systematically study the impact of edge current density on edge localized modes, and to benchmark with the GATO and ELITE codes. Using the CORSICA code, a set of equilibria was generated with different edge current densities by keeping total current and pressure profile fixed. Based on these equilibria, the effects of the edge current density on the MHD instabilities were studied with the 3-field BOUT++ code. For the linear calculations, with increasing edge current density, the dominant modes are changed from intermediate-n and high-n ballooning modes to low-n kink modes, and the linear growth rate becomes smaller. The edge current provides stabilizing effects on ballooning modes due to the increase of local shear at the outer mid-plane with the edge current. For edge kink modes, however, the edge current does not always provide a destabilizing effect; with increasing edge current, the linear growth rate first increases, and then decreases. In benchmark calculations for BOUT++ against the linear results with the GATO and ELITE codes, the vacuum model has important effects on the edge kink mode calculations. By setting a realistic density profile and Spitzer resistivity profile in the vacuum region, the resistivity was found to have a destabilizing effect on both the kink mode and on the ballooning mode. With diamagnetic effects included, the intermediate-n and high-n ballooning modes can be totally stabilized for finite edge current density
Assessing the effect of electron density in photon dose calculations
International Nuclear Information System (INIS)
Seco, J.; Evans, P. M.
2006-01-01
Photon dose calculation algorithms (such as the pencil beam and collapsed cone, CC) model the attenuation of a primary photon beam in media other than water, by using pathlength scaling based on the relative mass density of the media to water. In this study, we assess if differences in the electron density between the water and media, with different atomic composition, can influence the accuracy of conventional photon dose calculations algorithms. A comparison is performed between an electron-density scaling method and the standard mass-density scaling method for (i) tissues present in the human body (such as bone, muscle, etc.), and for (ii) water-equivalent plastics, used in radiotherapy dosimetry and quality assurance. We demonstrate that the important material property that should be taken into account by photon dose algorithms is the electron density, and not the mass density. The mass-density scaling method is shown to overestimate, relative to electron-density predictions, the primary photon fluence for tissues in the human body and water-equivalent plastics, where 6%-7% and 10% differences were observed respectively for bone and air. However, in the case of patients, differences are expected to be smaller due to the large complexity of a treatment plan and of the patient anatomy and atomic composition and of the smaller thickness of bone/air that incident photon beams of a treatment plan may have to traverse. Differences have also been observed for conventional dose algorithms, such as CC, where an overestimate of the lung dose occurs, when irradiating lung tumors. The incorrect lung dose can be attributed to the incorrect modeling of the photon beam attenuation through the rib cage (thickness of 2-3 cm in bone upstream of the lung tumor) and through the lung and the oversimplified modeling of electron transport in convolution algorithms. In the present study, the overestimation of the primary photon fluence, using the mass-density scaling method, was shown
Current system of the solar wind: results of numerical calculation
International Nuclear Information System (INIS)
Pisanko, Yu.V.
1985-01-01
Results of numerical calculations of surface current in the interplanetary current layer and steady volume current in the solar wind for heliocentric distances (1-10)Rsub(s) (Rsub(s) is the Sun radius) are given. The strength of current dependence on spatial coordinates is considered. Stationary nondissipative magnetohydrodynamic corona expansion (SNMCE) in the reference system rotating with the Sun is studied. Calculations show that three-dimensional current system of nonaxial-symmetric and nonsymmetric relatively to helioequator plane of SNMCE is more complicated than the zonal ring current around the Sun, which is the only component of the current system in spatial symmetric case
Isopiestic density law of actinide nitrates applied to criticality calculations
International Nuclear Information System (INIS)
Leclaire, Nicolas; Anno, Jacques; Courtois, Gerard; Poullot, Gilles; Rouyer, Veronique
2003-01-01
Up to now, criticality safety experts used density laws fitted on experimental data and applied them in and outside the measurement range. Depending on the case, such an approach could be wrong for nitrate solutions. Seven components are concerned: UO 2 (NO 3 ) 2 , U(NO 3 ) 4 , Pu(NO 3 ) 4 , Pu(NO 3 ) 3 , Th(NO 3 ) 4 , Am(NO 3 ) 3 and HNO 3 . To get rid of this problem, a new methodology based on the thermodynamic concept of binary electrolytes solutions mixtures at constant water activity, so called 'isopiestic' solutions, has been developed by IRSN to calculate the nitrate solutions density. This article shortly presents the theoretical aspects of the method, its qualification using benchmarks and its implementation in IRSN graphical user interface. (author)
Density functional calculations for atoms, molecules and clusters
International Nuclear Information System (INIS)
Gunnarsson, O.; Jones, R.O.
1980-01-01
The density functional formalism provides a framework for including exchange and correlation effects in the calculation of ground state properties of many-electron systems. The reduction of the problem to the solution of single-particle equations leads to important numerical advantages over other ab initio methods of incorporating correlation effects. The essential features of the scheme are outlined and results obtained for atomic and molecular systems are surveyed. The local spin density (LSD) approximation gives generally good results for systems where the bonding involves s and p electrons, but results are less satisfactory for d-bonded systems. Non-local modifications to the LSD approximation have been tested on atomic systems yielding much improved total energies. (Auth.)
Fast wave current drive above the slow wave density limit
International Nuclear Information System (INIS)
McWilliams, R.; Sheehan, D.P.; Wolf, N.S.; Edrich, D.
1989-01-01
Fast wave and slow wave current drive near the mean gyrofrequency were compared in the Irvine Torus using distinct phased array antennae of similar principal wavelengths, frequencies, and input powers. The slow wave current drive density limit was measured for 50ω ci ≤ω≤500ω ci and found to agree with trends in tokamaks. Fast wave current drive was observed at densities up to the operating limit of the torus, demonstrably above the slow wave density limit
On high-order perturbative calculations at finite density
Ghisoiu, Ioan; Kurkela, Aleksi; Romatschke, Paul; Säppi, Matias; Vuorinen, Aleksi
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.
On high-order perturbative calculations at finite density
Energy Technology Data Exchange (ETDEWEB)
Ghişoiu, Ioan, E-mail: ioan.ghisoiu@helsinki.fi [Helsinki Institute of Physics and Department of Physics, University of Helsinki (Finland); Gorda, Tyler, E-mail: tyler.gorda@helsinki.fi [Helsinki Institute of Physics and Department of Physics, University of Helsinki (Finland); Department of Physics, University of Colorado Boulder, Boulder, CO (United States); Kurkela, Aleksi, E-mail: aleksi.kurkela@cern.ch [Theoretical Physics Department, CERN, Geneva (Switzerland); Faculty of Science and Technology, University of Stavanger, Stavanger (Norway); Romatschke, Paul, E-mail: paul.romatschke@colorado.edu [Department of Physics, University of Colorado Boulder, Boulder, CO (United States); Center for Theory of Quantum Matter, University of Colorado, Boulder, CO (United States); Säppi, Matias, E-mail: matias.sappi@helsinki.fi [Helsinki Institute of Physics and Department of Physics, University of Helsinki (Finland); Vuorinen, Aleksi, E-mail: aleksi.vuorinen@helsinki.fi [Helsinki Institute of Physics and Department of Physics, University of Helsinki (Finland)
2017-02-15
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.
Plasma density calculation based on the HCN waveform data
International Nuclear Information System (INIS)
Chen Liaoyuan; Pan Li; Luo Cuiwen; Zhou Yan; Deng Zhongchao
2004-01-01
A method to improve the plasma density calculation is introduced using the base voltage and the phase zero points obtained from the HCN interference waveform data. The method includes making the signal quality higher by putting the signal control device and the analog-to-digit converters in the same location and charging them by the same power, and excluding the noise's effect according to the possible changing rate of the signal's phase, and to make the base voltage more accurate by dynamical data processing. (authors)
Calculation of crack stress density of cement base materials
Directory of Open Access Journals (Sweden)
Chun-e Sui
2018-01-01
Full Text Available In this paper, the fracture load of cement paste with different water cement ratio, different mineral admixtures, including fly ash, silica fume and slag, is obtained through experiments. the three-dimensional fracture surface is reconstructed and the three-dimensional effective area of the fracture surface is calculated. the effective fracture stress density of different cement paste is obtained. The results show that the polynomial function can accurately describe the relationship between the three-dimensional total area and the tensile strength
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....
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.
Direct calculation of current drive efficiency in FISIC code
International Nuclear Information System (INIS)
Wright, J.C.; Phillips, C.K.; Bonoli, P.T.
1996-01-01
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. copyright 1996 American Institute of Physics
Surface regulated arsenenes as Dirac materials: From density functional calculations
International Nuclear Information System (INIS)
Yuan, Junhui; Xie, Qingxing; Yu, Niannian; Wang, Jiafu
2017-01-01
Highlights: • The presence of Dirac cones in chemically decorated buckled arsenene AsX (X = CN, NC, NCO, NCS, and NCSe) has been revealed. • First-principles calculations show that all these chemically decorated arsenenes are kinetically stable in defending thermal fluctuations in room temperature. - Abstract: Using first principle calculations based on density functional theory (DFT), we have systematically investigated the structure stability and electronic properties of chemically decorated arsenenes, AsX (X = CN, NC, NCO, NCS and NCSe). Phonon dispersion and formation energy analysis reveal that all the five chemically decorated buckled arsenenes are energetically favorable and could be synthesized. Our study shows that wide-bandgap arsenene would turn into Dirac materials when functionalized by -X (X = CN, NC, NCO, NCS and NCSe) groups, rendering new promises in next generation high-performance electronic devices.
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.
Current Density and Plasma Displacement Near Perturbed Rational Surface
International Nuclear Information System (INIS)
Boozer, A.H.; Pomphrey, N.
2010-01-01
The current density in the vicinity of a rational surface of a force-free magnetic field subjected to an ideal perturbation is shown to be the sum of both a smooth and a delta-function distribution, which give comparable currents. The maximum perturbation to the smooth current density is comparable to a typical equilibrium current density and the width of the layer in which the current flows is shown to be proportional to the perturbation amplitude. In the standard linearized theory, the plasma displacement has an unphysical jump across the rational surface, but the full theory gives a continuous displacement.
Lutnaes, Ola B; Teale, Andrew M; Helgaker, Trygve; Tozer, David J; Ruud, Kenneth; Gauss, Jürgen
2009-10-14
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.
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
Calculation of voltages and currents induced in the vacuum vessel of ASDEX by plasma disruptions
International Nuclear Information System (INIS)
Preis, H.
1978-01-01
An approximation method is used to analyze the electromagnetic diffusion process induced in the walls of the ASDEX vacuum vessel by plasma disruptions. For this purpose the rotational-symmetric vessel is regarded as N = 82 circular conductors connected in parallel and inductively coupled with one another and with the plasma. The transient currents and voltages occurring in this circuit are calculated with computer programs. From the calculated currents it is possible to determine the time behavior of the distributions of the current density and magnetic force density in the vessel walls. (orig.) [de
The heat current density correlation function: sum rules and thermal conductivity
International Nuclear Information System (INIS)
Singh, Shaminder; Tankeshwar, K; Pathak, K N; Ranganathan, S
2006-01-01
Expressions for the second and fourth sum rules of the heat current density correlation function have been derived in an appropriate ensemble. The thermal conductivity of Lennard-Jones fluids has been calculated using these sum rules for the heat current density correlation function and the Gaussian form of the memory function. It is found that the results obtained for the thermal conductivity are in good agreement with the molecular dynamics simulation results over a wide range of densities and temperatures. Earlier results obtained using the energy current density correlation function are also discussed
The heat current density correlation function: sum rules and thermal conductivity
Energy Technology Data Exchange (ETDEWEB)
Singh, Shaminder [Department of Physics, Panjab University, Chandigarh-160 014 (India); Tankeshwar, K [Department of Physics, Panjab University, Chandigarh-160 014 (India); Pathak, K N [Department of Physics, Panjab University, Chandigarh-160 014 (India); Ranganathan, S [Department of Physics, Royal Military College, Kingston, ON, K7K 7B4 (Canada)
2006-02-01
Expressions for the second and fourth sum rules of the heat current density correlation function have been derived in an appropriate ensemble. The thermal conductivity of Lennard-Jones fluids has been calculated using these sum rules for the heat current density correlation function and the Gaussian form of the memory function. It is found that the results obtained for the thermal conductivity are in good agreement with the molecular dynamics simulation results over a wide range of densities and temperatures. Earlier results obtained using the energy current density correlation function are also discussed.
Diameter dependent failure current density of gold nanowires
International Nuclear Information System (INIS)
Karim, S; Maaz, K; Ali, G; Ensinger, W
2009-01-01
Failure current density of single gold nanowires is investigated in this paper. Single wires with diameters ranging from 80 to 720 nm and length 30 μm were electrochemically deposited in ion track-etched single-pore polycarbonate membranes. The maximum current density was investigated while keeping the wires embedded in the polymer matrix and ramping up the current until failure occurred. The current density is found to increase with diminishing diameter and the wires with a diameter of 80 nm withstand 1.2 x 10 12 A m -2 before undergoing failure. Possible reasons for these results are discussed in this paper.
Detection of density dependence requires density manipulations and calculation of lambda.
Fowler, N L; Overath, R Deborah; Pease, Craig M
2006-03-01
To investigate density-dependent population regulation in the perennial bunchgrass Bouteloua rigidiseta, we experimentally manipulated density by removing adults or adding seeds to replicate quadrats in a natural population for three annual intervals. We monitored the adjacent control quadrats for 14 annual intervals. We constructed a population projection matrix for each quadrat in each interval, calculated lambda, and did a life table response experiment (LTRE) analysis. We tested the effects of density upon lambda by comparing experimental and control quadrats, and by an analysis of the 15-year observational data set. As measured by effects on lambda and on N(t+1/Nt in the experimental treatments, negative density dependence was strong: the population was being effectively regulated. The relative contributions of different matrix elements to treatment effect on lambda differed among years and treatments; overall the pattern was one of small contributions by many different life cycle stages. In contrast, density dependence could not be detected using only the observational (control quadrats) data, even though this data set covered a much longer time span. Nor did experimental effects on separate matrix elements reach statistical significance. These results suggest that ecologists may fail to detect density dependence when it is present if they have only descriptive, not experimental, data, do not have data for the entire life cycle, or analyze life cycle components separately.
Magnetic Method to Characterize the Current Densities in Breaker Arc
International Nuclear Information System (INIS)
Machkour, Nadia
2005-01-01
The purpose of this research was to use magnetic induction measurements from a low voltage breaker arc, to reconstruct the arc's current density. The measurements were made using Hall effect sensors, which were placed close to, but outside the breaking device. The arc was modelled as a rectangular current sheet, composed of a mix of threadlike current segments and with a current density varying across the propagation direction. We found the magnetic induction of the arc is a convolution product of the current density, and a function depending on the breaker geometry and arc model. Using deconvolution methods, the current density in the electric arc was determined.The method is used to study the arc behavior into the breaker device. Notably, position, arc size, and electric conductivity could all be determined, and then used to characterize the arc mode, diffuse or concentrated, and study the condition of its mode changing
International Nuclear Information System (INIS)
Stefanovskii, A. M.
2011-01-01
The processes that are likely to accompany discharge disruptions and sawteeth in a tokamak are considered in a simple plasma current model. The redistribution of the current density in plasma is supposed to be primarily governed by the onset of the MHD-instability-driven turbulent plasma mixing in a finite region of the current column. For different disruption conditions, the variation in the total plasma current (the appearance of a characteristic spike) is also calculated. It is found that the numerical shape and amplitude of the total current spikes during disruptions approximately coincide with those measured in some tokamak experiments. Under the assumptions adopted in the model, the physical mechanism for the formation of the spikes is determined. The mechanism is attributed to the diffusion of the negative current density at the column edge into the zero-conductivity region. The numerical current density distributions in the plasma during the sawteeth differ from the literature data.
Current trends in methods for neutron diffusion calculations
International Nuclear Information System (INIS)
Adams, C.H.
1977-01-01
Current work and trends in the application of neutron diffusion theory to reactor design and analysis are reviewed. Specific topics covered include finite-difference methods, synthesis methods, nodal calculations, finite-elements and perturbation theory
Calculation of the local density of relic neutrinos
Energy Technology Data Exchange (ETDEWEB)
De Salas, P.F.; Gariazzo, S.; Pastor, S. [Instituto de Física Corpuscular (CSIC-Universitat de València), Parc Científic UV, C/ Catedrático José Beltrán, 2, E-46980 Paterna (Valencia) (Spain); Lesgourgues, J., E-mail: pabferde@ific.uv.es, E-mail: gariazzo@ific.uv.es, E-mail: Julien.Lesgourgues@physik.rwth-aachen.de, E-mail: pastor@ific.uv.es [Institute for Theoretical Particle Physics and Cosmology (TTK), RWTH Aachen University, D-52056 Aachen (Germany)
2017-09-01
Nonzero neutrino masses are required by the existence of flavour oscillations, with values of the order of at least 50 meV . We consider the gravitational clustering of relic neutrinos within the Milky Way, and used the N -one-body simulation technique to compute their density enhancement factor in the neighbourhood of the Earth with respect to the average cosmic density. Compared to previous similar studies, we pushed the simulation down to smaller neutrino masses, and included an improved treatment of the baryonic and dark matter distributions in the Milky Way. Our results are important for future experiments aiming at detecting the cosmic neutrino background, such as the Princeton Tritium Observatory for Light, Early-universe, Massive-neutrino Yield (PTOLEMY) proposal. We calculate the impact of neutrino clustering in the Milky Way on the expected event rate for a PTOLEMY-like experiment. We find that the effect of clustering remains negligible for the minimal normal hierarchy scenario, while it enhances the event rate by 10 to 20% (resp. a factor 1.7 to 2.5) for the minimal inverted hierarchy scenario (resp. a degenerate scenario with 150 meV masses). Finally we compute the impact on the event rate of a possible fourth sterile neutrino with a mass of 1.3 eV.
Acoustic velocity investigation and density calculation in liquid nitrogen tetroxide
International Nuclear Information System (INIS)
Belyaeva, O.V.; Nikolaev, V.A.; Timofeev, B.D.
1979-01-01
Acoustic velocity in liquid nitrogen tetroxide was investigated on an ultrasonic interferometer, which represents a tube with the 30x2.5 mm diameter, at the ends of which ultrasonic sensors are located. The sensors and the interferometer tube are fabricated of the Kh18N9T stainless steel. The calibration tests were carried out on twice-distilled water at the pressure from 1 to 80 bar in the operational range of temperatures from 283 to 360 K. The relative mean square error in experimental data on the acoustic velocity in liquid nitrogen tetroxide is 0.17%. The experimental data are described by the interpolation polynom in the investigated range of state parameters. On the basis of experimental data on the density of liquid nitrogen tetroxide near the saturation line and the experimental values of acoustic velocity, an interpolation equation is suggested to calculate the substance density under investigation in the range of 290-360 K from pressures corresponding to the saturation line, to 300 bar
Electromagnetic considerations for RF current density imaging [MRI technique].
Scott, G C; Joy, M G; Armstrong, R L; Henkelman, R M
1995-01-01
Radio frequency current density imaging (RF-CDI) is a recent MRI technique that can image a Larmor frequency current density component parallel to B(0). Because the feasibility of the technique was demonstrated only for homogeneous media, the authors' goal here is to clarify the electromagnetic assumptions and field theory to allow imaging RF currents in heterogeneous media. The complete RF field and current density imaging problem is posed. General solutions are given for measuring lab frame magnetic fields from the rotating frame magnetic field measurements. For the general case of elliptically polarized fields, in which current and magnetic field components are not in phase, one can obtain a modified single rotation approximation. Sufficient information exists to image the amplitude and phase of the RF current density parallel to B(0) if the partial derivative in the B(0) direction of the RF magnetic field (amplitude and phase) parallel to B(0) is much smaller than the corresponding current density component. The heterogeneous extension was verified by imaging conduction and displacement currents in a phantom containing saline and pure water compartments. Finally, the issues required to image eddy currents are presented. Eddy currents within a sample will distort both the transmitter coil reference system, and create measurable rotating frame magnetic fields. However, a three-dimensional electro-magnetic analysis will be required to determine how the reference system distortion affects computed eddy current images.
Directory of Open Access Journals (Sweden)
R. M. STEVANOVIC
2001-02-01
Full Text Available Cell voltage current density dependences for a model electrochemical cell of fixed geometry were calculated for different electrolyte conductivities, Tafel slopes and cathodic exchange current densities. The ratio between the current density at the part of the cathode nearest to the anode and the one furthest away were taken as a measure for the estimation of the current density distribution. The calculations reveal that increasing the conductivity of the electrolyte, as well as increasing the cathodic Tafel slope should both improve the current density distribution. Also, the distribution should be better under total activation control or total diffusion control rather than at mixed activation-diffusion-Ohmic control of the deposition process. On the contrary, changes in the exchange current density should not affect it. These results, being in agreement with common knowledge about the influence of different parameters on the current distribution in an electrochemical cell, demonstrate that a quick estimation of the current distribution can be performed by a simple comparison of the current density at the point of the cathode closest to anode with that at furthest point.
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.
Response functions of cold neutron matter: density, spin and current fluctuations
Energy Technology Data Exchange (ETDEWEB)
Keller, Jochen; Sedrakian, Armen [Institut fuer Theoretische Physik, Goethe-Universitaet, Frankfurt am Main (Germany)
2014-07-01
We study the response of a single-component pair-correlated baryonic Fermi-liquid to density, spin, and their current perturbations. A complete set of response functions is calculated in the low-temperature regime. We derive the spectral functions of collective excitations associated with the density, density-current, spin, and spin-current perturbations. The dispersion relations of density and spin fluctuations are determined and it is shown that the density fluctuations lead to exciton-like undamped bound states, whereas the spin excitations correspond to diffusive modes above the pair-breaking threshold. The contribution of the collective pair-breaking modes to the specific heat of neutron matter at subnuclear densities is computed and is shown to be comparable to that of the degenerate electron gas at not too low temperatures.
Calculation of the 3D density model of the Earth
Piskarev, A.; Butsenko, V.; Poselov, V.; Savin, V.
2009-04-01
The study of the Earth's crust is a part of investigation aimed at extension of the Russian Federation continental shelf in the Sea of Okhotsk Gathered data allow to consider the Sea of Okhotsk' area located outside the exclusive economic zone of the Russian Federation as the natural continuation of Russian territory. The Sea of Okhotsk is an Epi-Mesozoic platform with Pre-Cenozoic heterogeneous folded basement of polycyclic development and sediment cover mainly composed of Paleocene - Neocene - Quaternary deposits. Results of processing and complex interpretation of seismic, gravity, and aeromagnetic data along profile 2-DV-M, as well as analysis of available geological and geophysical information on the Sea of Okhotsk region, allowed to calculate of the Earth crust model. 4 layers stand out (bottom-up) in structure of the Earth crust: granulite-basic (density 2.90 g/cm3), granite-gneiss (limits of density 2.60-2.76 g/cm3), volcanogenic-sedimentary (2.45 g/cm3) and sedimentary (density 2.10 g/cm3). The last one is absent on the continent; it is observed only on the water area. Density of the upper mantle is taken as 3.30 g/cm3. The observed gravity anomalies are mostly related to the surface relief of the above mentioned layers or to the density variations of the granite-metamorphic basement. So outlining of the basement blocks of different constitution preceded to the modeling. This operation is executed after Double Fourier Spectrum analysis of the gravity and magnetic anomalies and following compilation of the synthetic anomaly maps, related to the basement density and magnetic heterogeneity. According to bathymetry data, the Sea of Okhotsk can be subdivided at three mega-blocks. Taking in consideration that central Sea of Okhotsk area is aseismatic, i.e. isostatic compensated, it is obvious that Earth crust structure of these three blocks is different. The South-Okhotsk depression is characteristics by 3200-3300 m of sea depths. Moho surface in this area is at
International Nuclear Information System (INIS)
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 flow 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 flow 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 by experiments and theories in the future. (nuclear physics)
A high current density DC magnetohydrodynamic (MHD) micropump
Homsy, Alexandra; Koster, Sander; Hogen-Koster, S.; Eijkel, Jan C.T.; van den Berg, Albert; Lucklum, F.; Verpoorte, E.; de Rooij, 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
A high current density DC magnetohydrodynamic (MHD) micropump
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
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.
Effectiveness of the current method of calculating member states' contributions
2002-01-01
At its Two-hundred and eighty-sixth Meeting of 19 September 2001, the Finance Committee requested the Management to re-assess the effectiveness of the current method of forecasting Net National Income (NNI) for the purposes of calculating the Member States' contributions by comparing the results of the current weighted average method with a method based on a simple arithmetic average. The Finance Committee is invited to take note of this information.
Rf Gun with High-Current Density Field Emission Cathode
International Nuclear Information System (INIS)
Jay L. Hirshfield
2005-01-01
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
Antioxidant Properties of Kynurenines: Density Functional Theory Calculations
2016-01-01
Kynurenines, the main products of tryptophan catabolism, possess both prooxidant and anioxidant effects. Having multiple neuroactive properties, kynurenines are implicated in the development of neurological and cognitive disorders, such as Alzheimer's, Parkinson's, and Huntington's diseases. Autoxidation of 3-hydroxykynurenine (3HOK) and its derivatives, 3-hydroxyanthranilic acid (3HAA) and xanthommatin (XAN), leads to the hyperproduction of reactive oxygen species (ROS) which damage cell structures. At the same time, 3HOK and 3HAA have been shown to be powerful ROS scavengers. Their ability to quench free radicals is believed to result from the presence of the aromatic hydroxyl group which is able to easily abstract an electron and H-atom. In this study, the redox properties for kynurenines and several natural and synthetic antioxidants have been calculated at different levels of density functional theory in the gas phase and water solution. Hydroxyl bond dissociation enthalpy (BDE) and ionization potential (IP) for 3HOK and 3HAA appear to be lower than for xanthurenic acid (XAA), several phenolic antioxidants, and ascorbic acid. BDE and IP for the compounds with aromatic hydroxyl group are lower than for their precursors without hydroxyl group. The reaction rate for H donation to *O-atom of phenoxyl radical (Ph-O*) and methyl peroxy radical (Met-OO*) decreases in the following rankings: 3HOK ~ 3HAA > XAAOXO > XAAENOL. The enthalpy absolute value for Met-OO* addition to the aromatic ring of the antioxidant radical increases in the following rankings: 3HAA* < 3HOK* < XAAOXO* < XAAENOL*. Thus, the high free radical scavenging activity of 3HAA and 3HOK can be explained by the easiness of H-atom abstraction and transfer to O-atom of the free radical, rather than by Met-OO* addition to the kynurenine radical. PMID:27861556
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...... 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...
Magneto-optical imaging of transport current densities in superconductors
International Nuclear Information System (INIS)
Crabtree, G.W.; Welp, U.; Gunter, D.O.; Zhong, W.; Balachandran, U.; Haldar, P.; Sokolowski, R.S.; Vlasko-Vlasov, V.K.; Nikitenko, V.I.
1995-01-01
Direct imaging of the paths of transport currents in superconductors creates many new possibilities for exploring the basic features of vortex pinning mechanisms and for improving the performance of superconducting materials. A technique for imaging the path and magnitude of the transport current density flowing in superconductors is described. Results are given for a 37-filament BSCCO 2223 powder-in-tube wire, showing a highly inhomogeneous current path within the filaments
Superconducting toroidal field coil current densities for the TFCX
International Nuclear Information System (INIS)
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 2 with 10-T peak field at the winding and peak nuclear heat load limits of 1 MW/cm 3 for the nominal design and 50 MW/cm 3 for an advanced design. This study developed justification for these current density and nuclear heat load limits
Regional absolute conductivity reconstruction using projected current density in MREIT
International Nuclear Information System (INIS)
Sajib, Saurav Z K; Kim, Hyung Joong; Woo, Eung Je; Kwon, Oh In
2012-01-01
Magnetic resonance electrical impedance tomography (MREIT) is a non-invasive technique for imaging the internal conductivity distribution in tissue within an MRI scanner, utilizing the magnetic flux density, which is introduced when a current is injected into the tissue from external electrodes. This magnetic flux alters the MRI signal, so that appropriate reconstruction can provide a map of the additional z-component of the magnetic field (B z ) as well as the internal current density distribution that created it. To extract the internal electrical properties of the subject, including the conductivity and/or the current density distribution, MREIT techniques use the relationship between the external injection current and the z-component of the magnetic flux density B = (B x , B y , B z ). The tissue studied typically contains defective regions, regions with a low MRI signal and/or low MRI signal-to-noise-ratio, due to the low density of nuclear magnetic resonance spins, short T 2 or T* 2 relaxation times, as well as regions with very low electrical conductivity, through which very little current traverses. These defective regions provide noisy B z data, which can severely degrade the overall reconstructed conductivity distribution. Injecting two independent currents through surface electrodes, this paper proposes a new direct method to reconstruct a regional absolute isotropic conductivity distribution in a region of interest (ROI) while avoiding the defective regions. First, the proposed method reconstructs the contrast of conductivity using the transversal J-substitution algorithm, which blocks the propagation of severe accumulated noise from the defective region to the ROI. Second, the proposed method reconstructs the regional projected current density using the relationships between the internal current density, which stems from a current injection on the surface, and the measured B z data. Combining the contrast conductivity distribution in the entire imaging
Eddy current calculations for the Tore Supra toroidal field magnet
International Nuclear Information System (INIS)
Blum, J.
1983-01-01
An outline is given of the calculation of the eddy currents in the magnetic structures of a Tokamak, which can be assimilated to thin conductors, so that the three-dimensional problem can be reduced mathematically to a two-dimensional one, the variables being two orthogonal coordinates of the considered surface. A finite element method has been used in order to treat the complicated geometry of the set of the 18 toroidal field coil casings and mechanical structures of Tore Supra. This eddy current code has been coupled with an axisymmetric equilibrium code in order to simulate typical phases of a Tokamak discharge (plasma current rise, additional heating, disruption, cleaning discharge) and the losses in the toroidal field magnet have thus been calculated. (author)
Inter-ELM evolution of the edge current density profile on the ASDEX Upgrade tokamak
International Nuclear Information System (INIS)
Dunne, Michael G.
2014-01-01
The sudden decrease of plasma stored energy and subsequent power deposition on the first wall of a tokamak device due to edge localised modes (ELMs) is potentially detrimental to the success of a future fusion reactor. Understanding and control of ELMs is critical for the longevity of these devices and also to maximise their performance. The commonly accepted picture of ELMs posits a critical pressure gradient and current density in the plasma edge, above which coupled magnetohydrodynamic (MHD) peeling-ballooning modes are driven unstable. Much analysis has been presented in recent years on the spatial and temporal evolution of the edge pressure gradient. However, the edge current density has typically been overlooked due to the difficulties in measuring this quantity. In this thesis, a novel method of current density recovery is presented, using the equilibrium solver CLISTE to reconstruct a high resolution equilibrium utilising both external magnetic and internal edge kinetic data measured on the ASDEX Upgrade (AUG) tokamak. The evolution of the edge current density relative to an ELM crash is presented, showing that a resistive delay in the buildup of the current density is unlikely. An uncertainty analysis shows that the edge current density can be determined with an accuracy consistent with that of the kinetic data used. A comparison with neoclassical theory demonstrates excellent agreement between the current density determined by CLISTE and the calculated profiles. Three ELM mitigation regimes are investigated: Type-II ELMs, ELMs suppressed by external magnetic perturbations (MPs), and Nitrogen seeded ELMs. In the first two cases, the current density is found to decrease as mitigation onsets, indicating a more ballooning-like plasma behaviour. In the latter case, the flux surface averaged current density can decrease while the local current density increases, thus providing a mechanism to suppress both the peeling and ballooning modes.
Inter-ELM evolution of the edge current density profile on the ASDEX Upgrade tokamak
Energy Technology Data Exchange (ETDEWEB)
Dunne, Michael G.
2014-02-15
The sudden decrease of plasma stored energy and subsequent power deposition on the first wall of a tokamak device due to edge localised modes (ELMs) is potentially detrimental to the success of a future fusion reactor. Understanding and control of ELMs is critical for the longevity of these devices and also to maximise their performance. The commonly accepted picture of ELMs posits a critical pressure gradient and current density in the plasma edge, above which coupled magnetohydrodynamic (MHD) peeling-ballooning modes are driven unstable. Much analysis has been presented in recent years on the spatial and temporal evolution of the edge pressure gradient. However, the edge current density has typically been overlooked due to the difficulties in measuring this quantity. In this thesis, a novel method of current density recovery is presented, using the equilibrium solver CLISTE to reconstruct a high resolution equilibrium utilising both external magnetic and internal edge kinetic data measured on the ASDEX Upgrade (AUG) tokamak. The evolution of the edge current density relative to an ELM crash is presented, showing that a resistive delay in the buildup of the current density is unlikely. An uncertainty analysis shows that the edge current density can be determined with an accuracy consistent with that of the kinetic data used. A comparison with neoclassical theory demonstrates excellent agreement between the current density determined by CLISTE and the calculated profiles. Three ELM mitigation regimes are investigated: Type-II ELMs, ELMs suppressed by external magnetic perturbations (MPs), and Nitrogen seeded ELMs. In the first two cases, the current density is found to decrease as mitigation onsets, indicating a more ballooning-like plasma behaviour. In the latter case, the flux surface averaged current density can decrease while the local current density increases, thus providing a mechanism to suppress both the peeling and ballooning modes.
Multipole lenses with implicit poles and with harmonic distribution of current density in a coil
International Nuclear Information System (INIS)
Skachkov, V.S.
1984-01-01
General theory of the multipole lense with implicit poles is presented. The thickness of lense coil is finite. Current density distribution in the coil cross section is harmonic in the azimuth direction and arbitrary in the radial one. The calculation of yoke contribution in the lence field is given. Two particular lense variants differing from each other in the method of current density radial distribution are considered and necessary calculated relations for the lense with and without yoke ar presented. A comparative analysis of physical and technological peculiarities of these lenses is performed
International Nuclear Information System (INIS)
Forkl, A.; Kronmueller, H.
1995-01-01
The distribution of the critical current density j c (r) in hard type-II superconductors depends strongly on their sample geometry. Rules are given for the construction of j c (r). Samples with homogeneous thickness are divided into cakelike regions with a unique current direction. The spatial magnetic flux density distribution and the magnetic polarization of such a cakelike unit cell with homogeneous current density are calculated analytically. The magnetic polarization and magnetic flux density distribution of a superconductor in the mixed state is then given by an adequate superposition of the unit cell solutions. The theoretical results show good agreement with magneto-optically determined magnetic flux density distributions of a quadratic thin superconducting YBa 2 Cu 3 O 7-x film. The current density distribution is discussed for several sample geometries
Operation of a semiconductor opening switch at ultrahigh current densities
International Nuclear Information System (INIS)
Lyubutin, S. K.; Rukin, S. N.; Slovikovsky, B. G.; Tsyranov, S. N.
2012-01-01
The operation of a semiconductor opening switch (SOS diode) at cutoff current densities of tens of kA/cm 2 is studied. In experiments, the maximum reverse current density reached 43 kA/cm 2 for ∼40 ns. Experimental data on SOS diodes with a p + -p-n-n + structure and a p-n junction depth from 145 to 180 μm are presented. The dynamics of electron-hole plasma in the diode at pumping and current cutoff stages is studied by numerical simulation methods. It is shown that current cutoff is associated with the formation of an electric field region in a thin (∼45 μm) layer of the structure’s heavily doped p-region, in which the acceptor concentration exceeds 10 16 cm −3 , and the current cutoff process depends weakly on the p-n junction depth.
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...... 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...
Critical current density in railgrun accelerators with composite electrodes
International Nuclear Information System (INIS)
Stankevich, S.V.; Shvetsov, G.A.
1995-01-01
The present paper is intended to study the possibilities of increasing the critical current density in railgun accelerators using composite electrodes of various structure. Before proceeding to the analysis this way, it should be noted that the requirements for materials selected for the rails go beyond the values of the current density. In real practice account should be taken of the technological problems concerned with the production of the electrodes, as well as of those concerned with the railgun performance, including the multishot life
Definition of current density in the presence of a non-local potential.
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.
Definition of current density in the presence of a non-local potential
International Nuclear Information System (INIS)
Li Changsheng; Wan Langhui; Wei Yadong; Wang Jian
2008-01-01
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., ∇ . J c ≠ 0 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-Buettiker formula. Examples are given to demonstrate our results
Density functional theory calculations of charge transport properties ...
Indian Academy of Sciences (India)
ZIRAN CHEN
2017-08-04
Aug 4, 2017 ... properties of 'plate-like' coronene topological structures ... Keywords. Organic semiconductors; density functional theory; charge carrier mobility; ambipolar transport; ..... nology Department of Sichuan Province (Grant Number.
Density Functional Calculations of Solid State Heats of Formation
National Research Council Canada - National Science Library
Politzer, Peter
1999-01-01
It is now feasible to compute quite accurate gas phase heats of formation for relatively small molecules by means of ab initio or density functional techniques and one of several possible approaches...
High-current discharge channel contraction in high density gas
International Nuclear Information System (INIS)
Rutberg, Ph. G.; Bogomaz, A. A.; Pinchuk, M. E.; Budin, A. V.; Leks, A. G.; Pozubenkov, A. A.
2011-01-01
Research results for discharges at current amplitudes of 0.5-1.6 MA and current rise rate of ∼10 10 A/s are presented. The discharge is performed in the hydrogen environment at the initial pressure of 5-35 MPa. Initiation is implemented by a wire explosion. The time length of the first half-period of the discharge current is 70-150 μs. Under such conditions, discharge channel contraction is observed; the contraction is followed by soft x-ray radiation. The phenomena are discussed, which are determined by high density of the gas surrounding the discharge channel. These phenomena are increase of the current critical value, where the channel contraction begins and growth of temperature in the axis region of the channel, where the initial density of the gas increases.
International Nuclear Information System (INIS)
Leclerc, J.; Berger, K.; Douine, B.; Lévêque, J.
2013-01-01
Highlights: • A method for characterizing superconducting tapes from field mapping is presented. • A new and efficient field mapping apparatus has been setup. • This method allows the spatial characterization of superconducting tapes. • The critical current density is obtained as a function of the flux density. • This method has been experimentally tested on an YBCO tape. -- Abstract: In this paper a measurement method that allows the determination of the critical current density of superconducting tape from field mapping measurements is presented. This contact-free method allows obtaining characteristics of the superconductor as a function of the position and of the applied flux density. With some modifications, this technique can be used for reel-to-reel measurements. The determination of the critical current density is based on an inverse calculation. This involves calculating the current distribution in the tape from magnetic measurements. An YBaCuO tape has been characterized at 77 K. A defect in this superconductor has been identified. Various tests were carried out to check the efficiency of the method. The inverse calculation was tested theoretically and experimentally. Comparison with a transport current measurement was also performed
Electron and current density measurements on tokamak plasmas
International Nuclear Information System (INIS)
Lammeren, A.C.A.P. van.
1991-01-01
The first part of this thesis describes the Thomson-scattering diagnostic as it was present at the TORTUR tokamak. For the first time with this diagnostic a complete tangential scattering spectrum was recorded during one single laser pulse. From this scattering spectrum the local current density was derived. Small deviations from the expected gaussian scattering spectrum were observed indicating the non-Maxwellian character of the electron-velocity distribution. The second part of this thesis describes the multi-channel interferometer/ polarimeter diagnostic which was constructed, build and operated on the Rijnhuizen Tokamak Project (RTP) tokamak. The diagnostic was operated routinely, yielding the development of the density profiles for every discharge. When ECRH (Electron Cyclotron Resonance Heating) is switched on the density profile broadens, the central density decreases and the total density increases, the opposite takes place when ECRH is switched off. The influence of MHD (magnetohydrodynamics) activity on the density was clearly observable. In the central region of the plasma it was measured that in hydrogen discharges the so-called sawtooth collapse is preceded by an m=1 instability which grows rapidly. An increase in radius of this m=1 mode of 1.5 cm just before the crash is observed. In hydrogen discharges the sawtooth induced density pulse shows an asymmetry for the high- and low-field side propagation. This asymmetry disappeared for helium discharges. From the location of the maximum density variations during an m=2 mode the position of the q=2 surface is derived. The density profiles are measured during the energy quench phase of a plasma disruption. A fast flattening and broadening of the density profile is observed. (author). 95 refs.; 66 figs.; 7 tabs
Use of high current density superconducting coils in fusion devices
International Nuclear Information System (INIS)
Green, M.A.
1979-11-01
Superconducting magnets will play an important role in fusion research in years to come. The magnets which are currently proposed for fusion research use the concept of cryostability to insure stable operation of the superconducting coils. This paper proposes the use of adiabatically stable high current density superconducting coils in some types of fusion devices. The advantages of this approach are much lower system cold mass, enhanced cryogenic safety, increased access to the plasma and lower cost
Morphodynamics of supercritical high-density turbidity currents
Cartigny, M.
2012-01-01
Seafloor and outcrop observations combined with numerical and physical experiments show that turbidity currents are likely 1) to be in a supercritical flow state and 2) to carry high sediment concentrations (being of high-density). The thesis starts with an experimental study of bedforms
Density currents as a desert dust mobilization mechanism
Directory of Open Access Journals (Sweden)
S. Solomos
2012-11-01
Full Text Available The formation and propagation of density currents are well studied processes in fluid dynamics with many applications in other science fields. In the atmosphere, density currents are usually meso-β/γ phenomena and are often associated with storm downdrafts. These storms are responsible for the formation of severe dust episodes (haboobs over desert areas. In the present study, the formation of a convective cool pool and the associated dust mobilization are examined for a representative event over the western part of Sahara desert. The physical processes involved in the mobilization of dust are described with the use of the integrated atmospheric-air quality RAMS/ICLAMS model. Dust is effectively produced due to the development of near surface vortices and increased turbulent mixing along the frontal line. Increased dust emissions and recirculation of the elevated particles inside the head of the density current result in the formation of a moving "dust wall". Transport of the dust particles in higher layers – outside of the density current – occurs mainly in three ways: (1 Uplifting of preexisting dust over the frontal line with the aid of the strong updraft (2 Entrainment at the upper part of the density current head due to turbulent mixing (3 Vertical mixing after the dilution of the system. The role of the dust in the associated convective cloud system was found to be limited. Proper representation of convective processes and dust mobilization requires the use of high resolution (cloud resolving model configuration and online parameterization of dust production. Haboob-type dust storms are effective dust sources and should be treated accordingly in dust modeling applications.
High current density aluminum stabilized conductor concepts for space applications
International Nuclear Information System (INIS)
Huang, X.; Eyssa, Y.M.; Hilal, M.A.
1989-01-01
Lightweight conductors are needed for space magnets to achieve values of E/M (energy stored per unit mass) comparable to the or higher than advanced batteries. High purity aluminum stabilized NbTi composite conductors cooled by 1.8 K helium can provide a winding current density up to 15 kA/cm/sup 2/ at fields up to 10 tesla. The conductors are edge cooled with enough surface area to provide recovery following a normalizing disturbance. The conductors are designed so that current diffusion time in the high purity aluminum is smaller than thermal diffusion time in helium. Conductor design, stability and current diffusion are considered in detail
Current density profile inside q=1 on Tore Supra
International Nuclear Information System (INIS)
Joffrin, E.; Desgranges, C.; Sabot, R.; Dubois, M.A.
1995-01-01
The Tore Supra polarimeter used to measure the poloidal field distribution is described. The current density profiles are computed in two different ways using the interferometric and polarimetric data in conjunction with the magnetic data and the location of the inversion radius determined by the soft X-ray camera. The current density inside the q=1 surface is investigated for normal and monster sawteeth. Its variation are also measured by the polarimeter and compared with that predicted by the current diffusion equation assuming complete reconnection. Finally, the safety factor profile is compared with that obtained with the striation data of the pellet ablation. The results of the evolution of the q profile during sawteeth are in good agreement with those obtained in other devices. (author) 9 refs.; 4 figs
Basic concepts of Density Functional Theory: Electronic structure calculation
International Nuclear Information System (INIS)
Sharma, B. Indrajit
2016-01-01
We are looking for a material which possesses the required properties as demanded for technological applications. For this we have to repeat the preparation of the appropriate materials and its characterizations. So, before proceeding to experiments, one can study on computer generated structure and predict the properties of the desired material. To do this, a concept of Density Functional Theory comes out. (paper)
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...
High dislocation density of tin induced by electric current
International Nuclear Information System (INIS)
Liao, Yi-Han; Liang, Chien-Lung; Lin, Kwang-Lung; Wu, Albert T.
2015-01-01
A dislocation density of as high as 10 17 /m 2 in a tin strip, as revealed by high resolution transmission electron microscope, was induced by current stressing at 6.5 x 10 3 A/ cm 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
High current density magnets for INTOR and TIBER
International Nuclear Information System (INIS)
Miller, J.R.; Henning, C.D.; Kerns, J.A.; Slack, D.S.; Summers, L.T.; Zbasnik, J.P.
1986-12-01
The adoption of high current density, high field, superconducting magnets for INTOR and TIBER would prove beneficial. When combined with improved radiation tolerance of the magnets to minimize the inner leg shielding, a substantial reduction in machine dimensions and capital costs can be achieved. Fortunately, cable-in-conduit conductors (CICC) which are capable of the desired enhancements are being developed. Because conductor stability in a CICC depends more on the trapped helium enthalpy, rather than the copper resistivity, higher current densities of the order of 40 A/mm 2 at 12 T are possible. Radiation damage to the copper stabilizer is less important because the growth in resistance is a second-order effect on stability. Such CICC conductors lend themselves naturally to niobium-tin utilization, with the benefits of the high current-sharing temperature of this material being taken to advantage in absorbing radiation heating. When the helium coolant is injected at near the critical pressure, Joule-Thompson expansion in the flow path tends to stabilize the fluid temperature at under 6 K. Thus, higher fields, as well as higher current densities, can be considered for INTOR or TIBER
Quantum chemical calculations of using density functional theory ...
Indian Academy of Sciences (India)
K RACKESH JAWAHER
2018-02-15
Feb 15, 2018 ... Quantum chemical calculations have been employed to study the molecular effects produced by. Cr2O3/SnO2 optimised structure. ... are exploited in solar cells [2], high-capacity lithium– storage [3], solid-state chemical ..... bond distance of metal–oxygen is positively (0.5 Е) deviated to oxygen–oxygen ...
Calculation of an axisymmetric current coil field with the bounding contour integration method
Energy Technology Data Exchange (ETDEWEB)
Telegin, Alexander P.; Klevets, Nickolay I. E-mail: pmsolution@mail.ru
2004-06-01
Method for the economic and stable (in the sense of calculation errors) analysis of an induction of a magnetic field created with axisymmetric coils in arbitrary points of space, including points located inside a coil or on its border, is obtained. The basic idea of the method is to replace a current coil with continuous distribution of current density by magnetization distributed in the volume of the coil and creating the equivalent magnetic field. This allows to use field surface sources at calculation of the fields. Consequently, the range of integration is reduced resulting in reduction of calculation volume by an order in most cases. Besides, the calculation of improper integrals in internal points and on the border is completely excluded.
Calculation of an axisymmetric current coil field with the bounding contour integration method
International Nuclear Information System (INIS)
Telegin, Alexander P.; Klevets, Nickolay I.
2004-01-01
Method for the economic and stable (in the sense of calculation errors) analysis of an induction of a magnetic field created with axisymmetric coils in arbitrary points of space, including points located inside a coil or on its border, is obtained. The basic idea of the method is to replace a current coil with continuous distribution of current density by magnetization distributed in the volume of the coil and creating the equivalent magnetic field. This allows to use field surface sources at calculation of the fields. Consequently, the range of integration is reduced resulting in reduction of calculation volume by an order in most cases. Besides, the calculation of improper integrals in internal points and on the border is completely excluded
Eddy current calculations for the tore supra tokamak
International Nuclear Information System (INIS)
Blum, J.; Dupas, L.; Leloup, C.; Thooris, B.
1983-01-01
This paper deals with the calculation of the eddy currents in the structures of a Tokamak, which can be assimilated to thin conductors, so that the three-dimensional problem can be reduced mathematically to a two-dimensional one, the variables being two orthogonal coordinates of the considered surface. A variational formulation of the problem in terms of the electric vector potential is then given and a finite element method has been used, which enables to treat the complicated geometry of the toroidal field magnet, the mechanical structures and the vacuum vessels of Tore Supra
Quark number density and susceptibility calculation under one loop ...
Indian Academy of Sciences (India)
S Somorendro Singh
2017-05-30
May 30, 2017 ... other experimental facilities like FAIR at Darmstadt and ... can provide information of QCD phase structure. To ... the mean-field potential through coupling value [9– .... The results are very consistent with the current results.
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.
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.
Diagnostic development for current density profile control at KSTAR
Energy Technology Data Exchange (ETDEWEB)
Ko, J., E-mail: jinseok@nfri.re.kr [National Fusion Research Institute, Daejeon 34133 (Korea, Republic of); University of Science and Technology, Daejeon 34113 (Korea, Republic of); Chung, J. [National Fusion Research Institute, Daejeon 34133 (Korea, Republic of); Messmer, M.C.C. [Department of Applied Physics, Eindhoven University of Technology, Eindhoven (Netherlands)
2016-11-01
Highlights: • The motional Stark effect (MSE) diagnostic installed at KSTAR. • Engineering challenges and solutions on the design and fabrication of the front optics housing and filter modules. • Characterization of the bandpass filters and the responses to polarized light. - Abstract: The current density profile diagnostics are critical for the control of the steady-state burning plasma operations. A multi-channel motional Stark effect (MSE) diagnostic system has been implemented for the measurements of the internal magnetic field structures that constrain the magnetic equilibrium reconstruction to accurately produce the tokamak safety factor and current density profiles for the Korea Superconducting Tokamak Advanced Research (KSTAR). This work presents the design and fabrication of the front optics and the filter modules and the calibration activities for the MSE diagnostic at KSTAR.
Highly efficient red electrophosphorescent devices at high current densities
International Nuclear Information System (INIS)
Wu Youzhi; Zhu Wenqing; Zheng Xinyou; Sun, Runguang; Jiang Xueyin; Zhang Zhilin; Xu Shaohong
2007-01-01
Efficiency decrease at high current densities in red electrophosphorescent devices is drastically restrained compared with that from conventional electrophosphorescent devices by using bis(2-methyl-8-quinolinato)4-phenylphenolate aluminum (BAlq) as a hole and exciton blocker. Ir complex, bis(2-(2'-benzo[4,5-α]thienyl) pyridinato-N,C 3' ) iridium (acetyl-acetonate) is used as an emitter, maximum external quantum efficiency (QE) of 7.0% and luminance of 10000cd/m 2 are obtained. The QE is still as high as 4.1% at higher current density J=100mA/cm 2 . CIE-1931 co-ordinates are 0.672, 0.321. A carrier trapping mechanism is revealed to dominate in the process of electroluminescence
Study on high density multi-scale calculation technique
International Nuclear Information System (INIS)
Sekiguchi, S.; Tanaka, Y.; Nakada, H.; Nishikawa, T.; Yamamoto, N.; Yokokawa, M.
2004-01-01
To understand degradation of nuclear materials under irradiation, it is essential to know as much about each phenomenon observed from multi-scale points of view; they are micro-scale in atomic-level, macro-level in structural scale and intermediate level. In this study for application to meso-scale materials (100A ∼ 2μm), computer technology approaching from micro- and macro-scales was developed including modeling and computer application using computational science and technology method. And environmental condition of grid technology for multi-scale calculation was prepared. The software and MD (molecular dynamics) stencil for verifying the multi-scale calculation were improved and their movement was confirmed. (A. Hishinuma)
Current density monitor for intense relativistic electron beams
International Nuclear Information System (INIS)
Fiorito, R.B.; Raleigh, M.; Seltzer, S.M.
1986-01-01
We describe a new type of electric probe which is capable of measuring the time-resolved current density profile of a stable, reproducible, high-energy (>4-MeV) high-current (>1-kA) electron beam. The sensing element of this probe is an open-ended but capped-off 50-Ω coaxial line constructed of graphite. The graphite sensor is 4.3 mm in diameter, 6 cm long, and is range thin to the primary beam electrons. The probe produces a signal proportional to the intercepted beam current. When the sensor is scanned radially through the beam during repeated pulses, a curve of signal versus depth of insertion is produced from which the radial current density profile can be determined. Measurements are presented of the profile of the electron beam from the Experimental Test Accelerator (4.5 MeV, 10 kA) at Lawrence Livermore National Laboratory. Good agreement is shown between measurements made with this probe and the beam radius as predicted by transport codes. The advantage of the electric probe lies in its ruggedness, simplicity, inherent fast rise time, and low cost. In contrast to other systems it requires no radiation shielding, water cooling, or auxiliary support equipment to operate in an intense beam environment
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.
Challenging Density Functional Theory Calculations with Hemes and Porphyrins
de Visser, Sam P.; Stillman, Martin J.
2016-01-01
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. PMID:27070578
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.
Observability of the probability current density using spin rotator as a quantum clock
International Nuclear Information System (INIS)
Home, D.; Alok Kumar Pan; Md Manirul Ali
2005-01-01
Full text: An experimentally realizable scheme is formulated which can test any quantum mechanical approach for calculating the arrival time distribution. This is specifically illustrated by using the modulus of the probability current density for calculating the arrival time distribution of spin-1/2 neutral particles at the exit point of a spin rotator (SR) which contains a constant magnetic field. Such a calculated time distribution is then used for evaluating the distribution of spin orientations along different directions for these particles emerging from the SR. Based on this, the result of spin measurement along any arbitrary direction for such an ensemble is predicted. (author)
Structures and Stability of Metal Amidoboranes (MAB): Density Functional Calculations
International Nuclear Information System (INIS)
Li Cailin; Wu Chaoling; Chen Yungui; Zhou Jingjing; Zheng Xin; Pang Lijuan; Deng Gang
2010-01-01
Molecule geometry structures, frequencies, and energetic stabilities of ammonia borane (AB, NH 3 BH 3 ) and metal amidoboranes (MAB, MNH 2 BH 3 ), formed by substituting H atom in AB with one of main group metal atoms, have been investigated by density-functional theory and optimized at the B3LYP levels with 6-311G++ (3df, 3pd) basic set. Their structural parameters and infrared spectrum characteristic peaks have been predicted, which should be the criterion of a successfully synthesized material. Several parameters such as binding energies, vibrational frequencies, and the energy gaps between the HOMO and the LUMO have been adopted to characterize and evaluate their structure stabilities. It is also found that the binding energies and HOMO-LUMO energy gaps of the MAB obviously change with the substitution of the atoms. MgAB has the lowest binding energy and is easier to decompose than any other substitutional structures under same conditions, while CaAB has the highest chemical activity. (condensed matter: electronic structure, electrical, magnetic, and optical properties)
Antisites in III-V semiconductors: Density functional theory calculations
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.
High current density, cryogenically cooled sliding electrical joint development
International Nuclear Information System (INIS)
Murray, H.
1986-09-01
In the past two years, conceptual designs for fusion energy research devices have focussed on compact, high magnetic field configurations. The concept of sliding electrical joints in the large magnets allows a number of technical advantages including enhanced mechanical integrity, remote maintainability, and reduced project cost. The rationale for sliding electrical joints is presented. The conceptual configuration for this generation of experimental devices is highlghted by an ∼ 20 T toroidal field magnet with a flat top conductor current of ∼ 300 kA and a sliding electrical joint with a gross current density of ∼ 0.6 kA/cm 2 . A numerical model was used to map the conductor current distribution as a function of time and position in the conductor. A series of electrical joint arrangements were produced against the system code envelope constraints for a specific version of the Ignition Studies Project (ISP) which is designated as 1025
Rayleigh Scattering Density Measurements, Cluster Theory, and Nucleation Calculations at Mach 10
Balla, R. Jeffrey; Everhart, Joel L.
2012-01-01
In an exploratory investigation, quantitative unclustered laser Rayleigh scattering measurements of density were performed in the air in the NASA Langley Research Center's 31 in. Mach 10 wind tunnel. A review of 20 previous years of data in supersonic and Mach 6 hypersonic flows is presented where clustered signals typically overwhelmed molecular signals. A review of nucleation theory and accompanying nucleation calculations are also provided to interpret the current observed lack of clustering. Data were acquired at a fixed stagnation temperature near 990Kat five stagnation pressures spanning 2.41 to 10.0 MPa (350 to 1454 psi) using a pulsed argon fluoride excimer laser and double-intensified charge-coupled device camera. Data averaged over 371 images and 210 pixels along a 36.7mmline measured freestream densities that agree with computed isentropic-expansion densities to less than 2% and less than 6% at the highest and lowest densities, respectively. Cluster-free Mach 10 results are compared with previous clustered Mach 6 and condensation-free Mach 14 results. Evidence is presented indicating vibrationally excited oxygen and nitrogen molecules are absorbed as the clusters form, release their excess energy, and inhibit or possibly reverse the clustering process. Implications for delaying clustering and condensation onset in hypersonic and hypervelocity facilities are discussed.
Orbital currents and charge density waves in a generalized Hubbard ladder
International Nuclear Information System (INIS)
Fjaerestad, J.O.; Marston, J.B.; Schollwoeck, U.
2006-01-01
We study a generalized Hubbard model on the two-leg ladder at zero temperature, focusing on a parameter region with staggered flux (SF)/d-density wave (DDW) order. To guide our numerical calculations, we first investigate the location of a SF/DDW phase in the phase diagram of the half-filled weakly interacting ladder using a perturbative renormalization group (RG) and bosonization approach. For hole doping δ away from half-filling, finite-system density-matrix renormalization-group (DMRG) calculations are used to study ladders with up to 200 rungs for intermediate-strength interactions. In the doped SF/DDW phase, the staggered rung current and the rung electron density both show periodic spatial oscillations, with characteristic wavelengths 2/δ and 1/δ, respectively, corresponding to ordering wavevectors 2k F and 4k F for the currents and densities, where 2k F = π (1 - δ). The density minima are located at the anti-phase domain walls of the staggered current. For sufficiently large dopings, SF/DDW order is suppressed. The rung density modulation also exists in neighboring phases where currents decay exponentially. We show that most of the DMRG results can be qualitatively understood from weak-coupling RG/bosonization arguments. However, while these arguments seem to suggest a crossover from non-decaying correlations to power-law decay at a length scale of order 1/δ, the DMRG results are consistent with a true long-range order scenario for the currents and densities
Path-sum calculations for rf current drive
International Nuclear Information System (INIS)
Belo, Jorge H.; Bizarro, Joao P.S.; Rodrigues, Paulo
2001-01-01
Path sums and Gaussian short-time propagators are used to solve two-dimensional Fokker-Planck models of lower-hybrid (LH) and electron-cyclotron (EC) current drive (CD), and are shown to be well suited to the two limiting situations where the rf quasilinear diffusion coefficient is either relatively small, D rf ≅0.1, or very large, D rf →∞, the latter case enabling a special treatment. Results are given for both LHCD and ECCD in the small D rf case, whereas the limiting situation is illustrated only for ECCD. To check the accuracy of path-sum calculations, comparisons with finite difference solutions are provided
Calculation of emission from hydrogenic ions in super liquid density plasmas
International Nuclear Information System (INIS)
Bailey, D.S.; Valeo, E.J.
1976-01-01
Previous calculations of line emission were extended to higher density, lower temperature plasmas, typical of those expected in early ablative compression experiments. Emission from Ne-seeded fuel was analyzed in order to diagnose the density and temperature of the compressed core. The Stark/Doppler broadened emission profile is calculated for the H-like Ne resonance line. The observable lineshape is then obtained by time-averaging over expected density and temperature profiles and by including the effects of radiative transfer
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...... 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...
Transport critical current density in flux creep model
International Nuclear Information System (INIS)
Wang, J.; Taylor, K.N.R.; Russell, G.J.; Yue, Y.
1992-01-01
The magnetic flux creep model has been used to derive the temperature dependence of the critical current density in high temperature superconductors. The generally positive curvature of the J c -T diagram is predicted in terms of two interdependent dimensionless fitting parameters. In this paper, the results are compared with both SIS and SNS junction models of these granular materials, neither of which provides a satisfactory prediction of the experimental data. A hybrid model combining the flux creep and SNS mechanisms is shown to be able to account for the linear regions of the J c -T behavior which are observed in some materials
Poloidal polarimeter for current density measurements in ITER
International Nuclear Information System (INIS)
Donne, A.J.H.; Graswinckel, M.F.; Cavinato, M.; Giudicotti, L.; Zilli, E.; Gil, C.; Koslowski, H.R.; McCarthy, P.; Nyhan, C.; Prunty, S.; Spillane, M.; Walker, C.
2004-01-01
One of the systems envisaged for measuring the current density profile in the ITER is a 118 μm poloidal polarimeter system. The proposed system has two independent views: one fan of chords observes the plasma via an equatorial port and a second fan views down from an upper port. This article will present the status of the on-going work and will address issues as sensitivity and accuracy, refraction, Gaussian beam ray-tracing, alignment, and calibration as well as some specific design details
International Nuclear Information System (INIS)
Degtyarev, L.; Martynov, A.; Medvedev, S.; Troyon, F.; Villard, L.
1996-01-01
Large pressure gradients and current density at the plasma edge and accompanying edge-localized MHD instabilities are typical for H-mode discharges. Low-n external kink modes are a possible cause of the instabilities. The paper mostly deals with external kink modes driven by a finite current density at the plasma boundary (so called peeling modes). It was shown earlier that for a single axis plasma embedded into vacuum the peeling modes are stabilized when separatrix is approaching the plasma boundary. For doublet configurations a finite current density at the internal separatrix does not necessarily lead to external kink instability when the current density vanishes at the boundary. However, a finite current density at the plasma boundary outside the separatrix can drive outer peeling modes. The stability properties and structure of these modes depend on the plasma equilibrium outside the separatrix. The influence of plasma shear and pressure gradient at the boundary on the stability of the outer peeling modes in doublets is studied. The stability of kink modes in divertor configurations with plasma outside the separatrix is very sensitive to the boundary conditions set at open field lines. The choice of the boundary conditions and kink mode stability calculations for the divertor configurations are discussed. (author) 4 figs., 5 refs
A measurement of perpendicular current density in an aurora
International Nuclear Information System (INIS)
Bering, E.A.; Mozer, F.S.
1975-01-01
A Nike Tomahawk sounding rocket was launched into a 400-γ auroral substorm on February 7, 1972, from Esrange, Kiruna, Sweden. The rocket instrumentation included a split Langmuir probe plasma velocity detector and a double-probe electric field detector. Above 140-km altitude the electric field deduced from the ion flow velocity measurement and the electric field measured by the double probe agree to an accuracy within the uncertainties of the two measurements. The difference between the two measurements at altitudes below 140 km provides an in situ measurement of current density and conductivity. Alternatively, if values for the conductivity are assumed, the neutral wind velocity can be deduced. The height-integrated current was 0.11 A/m flowing at an azimuth of 276degree. The neutral winds were strong, exhibited substantial altitude variation in the east-west component, and were predominantly southward
The calculation of electron density of the non-ideal argon plasma
International Nuclear Information System (INIS)
Jiang Ming; Cheng Xinlu; Yang Xiangdong
2004-01-01
By the screened hydrogenic model, the paper calculates the electron densities of shock-generated argon plasma with temperature T∼2.0 eV and density of plasma ρ∼0.01 g/cm 3 -0.49 g/cm 3 , and studies the influence on electron density caused by interparticle interaction at the different temperature and density of plasma. (author)
International Nuclear Information System (INIS)
Capelle, K.; Gross, E.
1997-01-01
It is shown that the exchange-correlation functional of spin-density functional theory is identical, on a certain set of densities, with the exchange-correlation functional of current-density functional theory. This rigorous connection is used to construct new approximations of the exchange-correlation functionals. These include a conceptually new generalized-gradient spin-density functional and a nonlocal current-density functional. copyright 1997 The American Physical Society
Fullerene solubility-current density relationship in polymer solar cells
International Nuclear Information System (INIS)
Renz, Joachim A.; Gobsch, Gerhard; Hoppe, Harald; Troshin, Pavel A.; Razumov, V.F.
2008-01-01
During the last decade polymer solar cells have undergone a steady increase in overall device efficiency. To date, essential efficiency improvements of polymer-fullerene solar cells require the development of new materials. Whilst most research efforts aim at an improved or spectrally extended absorption of the donor polymer, not so much attention has been paid to the fullerene properties themselves. We have investigated a number of structurally related fullerenes, in order to study the relationship between chemical structure and resulting polymer-fullerene bulk heterojunction photovoltaic properties. Our study reveals a clear connection between the fullerene solubility as material property on one hand and the solar cells short circuit photocurrent on the other hand. The tendency of the less soluble fullerene derivates to aggregate was accounted for smaller current densities in the respective solar cells. Once a minimum solubility of approx. 25 mg/ml in chlorobenzene was overcome by the fullerene derivative, the short circuit current density reached a plateau, of about 8-10 mA/cm 2 . Thus the solubility of the fullerene derivative directly influences the blend morphology and displays an important parameter for efficient polymer-fullerene bulk heterojunction solar cell operation. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (Abstract Copyright [2008], Wiley Periodicals, Inc.)
International Nuclear Information System (INIS)
Lemaire, J.; Scherer, M.
1983-01-01
The field-aligned current density (Jsub(tot)) is a non-linear function of the applied potential difference (phi) between the ionosphere and the magnetosphere. This nonlinear function has been calculated for plasma boundary conditions typical in a dayside cusp magnetic flux tube. The J-characteristic of such a flux tube changes when the temperatures of the warm magnetospheric electrons and of the cold ionospheric electrons are modified; it changes also when the relative density of the warm plasma is modified; the presence of trapped secondary electrons changes also the J-characteristic. The partial currents contributed by the warm and cold electrons, and by warm and cold ions are illustrated. The dynamic characteristic of an electric circuit depends on the static characteristic of each component of the sytem: i.e. the resistive ionosphere, the return current region, and the region of particle precipitation whose field-aligned current/voltage characteristics have been studied in this article
MHD Modeling of Conductors at Ultra-High Current Density
International Nuclear Information System (INIS)
ROSENTHAL, STEPHEN E.; DESJARLAIS, MICHAEL P.; SPIELMAN, RICK B.; STYGAR, WILLIAM A.; ASAY, JAMES R.; DOUGLAS, M.R.; HALL, C.A.; FRESE, M.H.; MORSE, R.L.; REISMAN, D.B.
2000-01-01
In conjunction with ongoing high-current experiments on Sandia National Laboratories' Z accelerator, the authors have revisited a problem first described in detail by Heinz Knoepfel. Unlike the 1-Tesla MITLs of pulsed power accelerators used to produce intense particle beams, Z's disc transmission line (downstream of the current addition) is in a 100--1,200 Tesla regime, so its conductors cannot be modeled simply as static infinite conductivity boundaries. Using the MHD code MACH2 they have been investigating the conductor hydrodynamics, characterizing the joule heating, magnetic field diffusion, and material deformation, pressure, and velocity over a range of current densities, current rise-times, and conductor materials. Three purposes of this work are (1) to quantify power flow losses owing to ultra-high magnetic fields, (2) to model the response of VISAR diagnostic samples in various configurations on Z, and (3) to incorporate the most appropriate equation of state and conductivity models into the MHD computations. Certain features are strongly dependent on the details of the conductivity model
MHD Modeling of Conductors at Ultra-High Current Density
International Nuclear Information System (INIS)
Rosenthal, S.E.; Asay, J.R.; Desjarlais, M.P.; Douglas, M.R.; Frese, M.H.; Hall, C.A.; Morse, R.L.; Reisman, D.; Spielman, R.B.; Stygar, W.A.
1999-01-01
In conjunction with ongoing high-current experiments on Sandia National Laboratories' Z accelerator we have revisited a problem first described in detail by Heinz Knoepfel. MITLs of previous pulsed power accelerators have been in the 1-Tesla regime. Z's disc transmission line (downstream of the current addition) is in a 100-1200 Tesla regime, so its conductors cannot be modeled simply as static infinite conductivity boundaries. Using the MHD code MACH2 we have been investigating conductor hydrodynamics, characterizing the joule heating, magnetic field diffusion, and material deformation, pressure, and velocity over a range of current densities, current rise-times, and conductor materials. Three purposes of this work are ( 1) to quantify power flow losses owing to ultra-high magnetic fields, (2) to model the response of VISAR diagnostic samples in various configurations on Z, and (3) to incorporate the most appropriate equation of state and conductivity models into our MHD computations. Certain features are strongly dependent on the details of the conductivity model. Comparison with measurements on Z will be discussed
Quark number density and susceptibility calculation with one correction in mean field potential
International Nuclear Information System (INIS)
Singh, S. Somorendro
2016-01-01
We calculate quark number density and susceptibility of a model which has one loop correction in mean field potential. The calculation shows continuous increasing in the number density and susceptibility up to the temperature T = 0.4 GeV. Then the value of number density and susceptibility approach to the lattice result for higher value of temperature. The result indicates that the calculated values of the model fit well and the result increase the temperature to reach the lattice data with the one loop correction in the mean field potential. (author)
Microscopic calculation of level densities: the shell model Monte Carlo approach
International Nuclear Information System (INIS)
Alhassid, Yoram
2012-01-01
The shell model Monte Carlo (SMMC) approach provides a powerful technique for the microscopic calculation of level densities in model spaces that are many orders of magnitude larger than those that can be treated by conventional methods. We discuss a number of developments: (i) Spin distribution. We used a spin projection method to calculate the exact spin distribution of energy levels as a function of excitation energy. In even-even nuclei we find an odd-even staggering effect (in spin). Our results were confirmed in recent analysis of experimental data. (ii) Heavy nuclei. The SMMC approach was extended to heavy nuclei. We have studied the crossover between vibrational and rotational collectivity in families of samarium and neodymium isotopes in model spaces of dimension approx. 10 29 . We find good agreement with experimental results for both state densities and 2 > (where J is the total spin). (iii) Collective enhancement factors. We have calculated microscopically the vibrational and rotational enhancement factors of level densities versus excitation energy. We find that the decay of these enhancement factors in heavy nuclei is correlated with the pairing and shape phase transitions. (iv) Odd-even and odd-odd nuclei. The projection on an odd number of particles leads to a sign problem in SMMC. We discuss a novel method to calculate state densities in odd-even and odd-odd nuclei despite the sign problem. (v) State densities versus level densities. The SMMC approach has been used extensively to calculate state densities. However, experiments often measure level densities (where levels are counted without including their spin degeneracies.) A spin projection method enables us to also calculate level densities in SMMC. We have calculated the SMMC level density of 162 Dy and found it to agree well with experiments
What happens in Josephson junctions at high critical current densities
Massarotti, D.; Stornaiuolo, D.; Lucignano, P.; Caruso, R.; Galletti, L.; Montemurro, D.; Jouault, B.; Campagnano, G.; Arani, H. F.; Longobardi, L.; Parlato, L.; Pepe, G. P.; Rotoli, G.; Tagliacozzo, A.; Lombardi, F.; Tafuri, F.
2017-07-01
The impressive advances in material science and nanotechnology are more and more promoting the use of exotic barriers and/or superconductors, thus paving the way to new families of Josephson junctions. Semiconducting, ferromagnetic, topological insulator and graphene barriers are leading to unconventional and anomalous aspects of the Josephson coupling, which might be useful to respond to some issues on key problems of solid state physics. However, the complexity of the layout and of the competing physical processes occurring in the junctions is posing novel questions on the interpretation of their phenomenology. We classify some significant behaviors of hybrid and unconventional junctions in terms of their first imprinting, i.e., current-voltage curves, and propose a phenomenological approach to describe some features of junctions characterized by relatively high critical current densities Jc. Accurate arguments on the distribution of switching currents will provide quantitative criteria to understand physical processes occurring in high-Jc junctions. These notions are universal and apply to all kinds of junctions.
Online diagnoses of high current-density beams
International Nuclear Information System (INIS)
Gilpatrick, J.D.
1994-01-01
Los Alamos National Laboratory has proposed several CW-proton-beam facilities for production of tritium or transmutation of nuclear waste with beam-current densities greater than 5 mA/mm 2 . The primary beam-diagnostics-instrumentation requirement for these facilities is provision of sufficient beam information to understand and minimize beam-loss. To accomplish this task, the beam-diagnostics instrumentation must measure beam parameters such as the centroids and profiles, total integrated current, and particle loss. Noninterceptive techniques must be used for diagnosis of high-intensity CW beam at low energies due to the large quantity of power deposited in an interceptive diagnostic device by the beam. Transverse and longitudinal centroid measurements have been developed for bunched beams by measuring and processing image currents on the accelerator walls. Transverse beam-profile measurement-techniques have also been developed using the interaction of the particle beam with the background gases near the beam region. This paper will discuss these noninterceptive diagnostic Techniques
A distributed current stimulator ASIC for high density neural stimulation.
Jeong Hoan Park; Chaebin Kim; Seung-Hee Ahn; Tae Mok Gwon; Joonsoo Jeong; Sang Beom Jun; Sung June Kim
2016-08-01
This paper presents a novel distributed neural stimulator scheme. Instead of a single stimulator ASIC in the package, multiple ASICs are embedded at each electrode site for stimulation with a high density electrode array. This distributed architecture enables the simplification of wiring between electrodes and stimulator ASIC that otherwise could become too complex as the number of electrode increases. The individual ASIC chip is designed to have a shared data bus that independently controls multiple stimulating channels. Therefore, the number of metal lines is determined by the distributed ASICs, not by the channel number. The function of current steering is also implemented within each ASIC in order to increase the effective number of channels via pseudo channel stimulation. Therefore, the chip area can be used more efficiently. The designed chip was fabricated with area of 0.3 mm2 using 0.18 μm BCDMOS process, and the bench-top test was also conducted to validate chip performance.
Ultra-high current density thin-film Si diode
Wang, Qi [Littleton, CO
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.
Development of high temperature superconductors having high critical current density
International Nuclear Information System (INIS)
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 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 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
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.
Calculation of flux density distribution on irradiation field of electron accelerator
International Nuclear Information System (INIS)
Tanaka, Ryuichi
1977-03-01
The simple equation of flux density distribution in the irradiation field of an ordinary electron accelerator is a function of the physical parameters concerning electron irradiation. Calculation is based on the mean square scattering angle derived from a simple multiple scattering theory, with the correction factors of air scattering, beam scanning and number transmission coefficient. The flux density distribution was measured by charge absorption in a graphite target set in the air. For the calculated mean square scattering angles of 0.089-0.29, the values of calculation agree with those by experiment within about 10% except at large scattering angles. The method is applicable to dose evaluation of ordinary electron accelerators and design of various irradiators for radiation chemical reaction. Applicability of the simple multiple scattering theory in calculation of the scattered flux density and periodical variation of the flux density of scanning beam are also described. (auth.)
Boll, Torben; Zhu, Zhiyong; Al-Kassab, Talaat; Schwingenschlö gl, Udo
2012-01-01
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
Accuracy of the calculations of the ionization-state densities in a steady-state plasma
International Nuclear Information System (INIS)
Salzmann, D.
1980-01-01
A quantitative definition is given to the accuracy of the computation of the partial densities of the ionization states in a steady-state plasma when there is an inaccuracy in the rate coefficients used in the rate equation. It is found that the partial density of the most abundant ion species is almost independent of the exact form of the rate coefficients, but large errors may occur for the rare species. The effect of the variation of the total ion density on the partial densities is also calculated. For low-ion densities the partial ionization-state densities grow proportionally to the change of the total density, but at high densities there is an alteration of the charge-state distribution as well
Determination of plasma density from data on the ion current to cylindrical and planar probes
Energy Technology Data Exchange (ETDEWEB)
Voloshin, D. G., E-mail: dvoloshin@mics.msu.su; Vasil’eva, A. N.; Kovalev, A. S.; Mankelevich, Yu. A.; Rakhimova, T. V. [Moscow State University, Skobeltsyn Nuclear Physics Institute (Russian Federation)
2016-12-15
To improve probe methods of plasma diagnostics, special probe measurements were performed and numerical models describing ion transport to a probe with allowance for collisions were developed. The current–voltage characteristics of cylindrical and planar probes were measured in an RF capacitive discharge in argon at a frequency of 81 MHz and plasma densities of 10{sup 10}–10{sup 11} cm{sup –3}, typical of modern RF reactors. 1D and 2D numerical models based on the particle-in-cell method with Monte Carlo collisions for simulating ion motion and the Boltzmann equilibrium for electrons are developed to describe current collection by a probe. The models were used to find the plasma density from the ion part of the current–voltage characteristic, study the effect of ion collisions, and verify simplified approaches to determining the plasma density. A 1D hydrodynamic model of the ion current to a cylindrical probe with allowance for ion collisions is proposed. For a planar probe, a method to determine the plasma density from the averaged numerical results is developed. A comparative analysis of different approaches to calculating the plasma density from the ion current to a probe is performed.
Calculation of the level density parameter using semi-classical approach
International Nuclear Information System (INIS)
Canbula, B.; Babacan, H.
2011-01-01
The level density parameters (level density parameter a and energy shift δ) for back-shifted Fermi gas model have been determined for 1136 nuclei for which complete level scheme is available. Level density parameter is calculated by using the semi-classical single particle level density, which can be obtained analytically through spherical harmonic oscillator potential. This method also enables us to analyze the Coulomb potential's effect on the level density parameter. The dependence of this parameter on energy has been also investigated. Another parameter, δ, is determined by fitting of the experimental level scheme and the average resonance spacings for 289 nuclei. Only level scheme is used for optimization procedure for remaining 847 nuclei. Level densities for some nuclei have been calculated by using these parameter values. Obtained results have been compared with the experimental level scheme and the resonance spacing data.
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 a spherically symmetrized charge density, while the Coulomb and exchange-correlation contributions are calculated by means of the complete, nonspherically symmetric charge density within nonoverlapping, space-filling Wigner-Seitz cells. The functional is used to assess the convergence and the accuracy......We have calculated the surface energy and the work function of the 4d metals by means of an energy functional based on a self-consistent, spherically symmetric atomic-sphere potential. In this approach the kinetic energy is calculated completely within the atomic-sphere approximation (ASA) by means...... 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%....
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)
SPENT NUCLEAR FUEL NUMBER DENSITIES FOR MULTI-PURPOSE CANISTER CRITICALITY CALCULATIONS
International Nuclear Information System (INIS)
D. A. Thomas
1996-01-01
The purpose of this analysis is to calculate the number densities for spent nuclear fuel (SNF) to be used in criticality evaluations of the Multi-Purpose Canister (MPC) waste packages. The objective of this analysis is to provide material number density information which will be referenced by future MPC criticality design analyses, such as for those supporting the Conceptual Design Report
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.
Effect of error propagation of nuclide number densities on Monte Carlo burn-up calculations
International Nuclear Information System (INIS)
Tohjoh, Masayuki; Endo, Tomohiro; Watanabe, Masato; Yamamoto, Akio
2006-01-01
As a result of improvements in computer technology, the continuous energy Monte Carlo burn-up calculation has received attention as a good candidate for an assembly calculation method. However, the results of Monte Carlo calculations contain the statistical errors. The results of Monte Carlo burn-up calculations, in particular, include propagated statistical errors through the variance of the nuclide number densities. Therefore, if statistical error alone is evaluated, the errors in Monte Carlo burn-up calculations may be underestimated. To make clear this effect of error propagation on Monte Carlo burn-up calculations, we here proposed an equation that can predict the variance of nuclide number densities after burn-up calculations, and we verified this equation using enormous numbers of the Monte Carlo burn-up calculations by changing only the initial random numbers. We also verified the effect of the number of burn-up calculation points on Monte Carlo burn-up calculations. From these verifications, we estimated the errors in Monte Carlo burn-up calculations including both statistical and propagated errors. Finally, we made clear the effects of error propagation on Monte Carlo burn-up calculations by comparing statistical errors alone versus both statistical and propagated errors. The results revealed that the effects of error propagation on the Monte Carlo burn-up calculations of 8 x 8 BWR fuel assembly are low up to 60 GWd/t
Defects influence on short circuit current density in p-i-n silicon solar cell
International Nuclear Information System (INIS)
Wagah F Mohamad; Alhan M Mustafa
2006-01-01
The admittance analysis method has been used to calculate the collection efficiency and the short circuit current density in a-Si:H p-i-n solar cell, as a function of the thickness of i-layer. Its is evident that the results of the short circuit current can be used to determine the optimal thickness of the i-layer of a cell, and it will be more accurate in comparison with the previous studies using a constant generation rate or an empirical exponential function for the generation of charge carriers throughout the i-layer
Directory of Open Access Journals (Sweden)
C. Vallat
2005-07-01
Full Text Available The inner magnetosphere's current mapping is one of the key elements for current loop closure inside the entire magnetosphere. A method for directly computing the current is the multi-spacecraft curlometer technique, which is based on the application of Maxwell-Ampère's law. This requires the use of four-point magnetic field high resolution measurements. The FGM experiment on board the four Cluster spacecraft allows, for the first time, an instantaneous calculation of the magnetic field gradients and thus a measurement of the local current density. This technique requires, however, a careful study concerning all the factors that can affect the accuracy of the J estimate, such as the tetrahedral geometry of the four spacecraft, or the size and orientation of the current structure sampled. The first part of this paper is thus providing a detailed analysis of the method accuracy, and points out the limitations of this technique in the region of interest. The second part is an analysis of the ring current region, which reveals, for the first time, the large latitudinal extent of the ring current, for all magnetic activity levels, as well as the latitudinal evolution of the perpendicular (and parallel components of the current along the diffuse auroral zone. Our analysis also points out the sharp transition between two distinct plasma regions, with the existence of high diamagnetic currents at the interface, as well as the filamentation of the current inside the inner plasma sheet. A statistical study over multiple perigee passes of Cluster (at about 4 R_{E} from the Earth reveals the azimuthal extent of the partial ring current. It also reveals that, at these distances and all along the evening sector, there isn't necessarily a strong dependence of the local current density value on the magnetic activity level. This is a direct consequence of the ring current morphology evolution, as well as the relative
Current evaluation of dose rate calculation - analytical method
International Nuclear Information System (INIS)
Tello, Marcos; Vilhena, Marco Tulio
1996-01-01
The accuracy of the dose calculations based on pencil beam formulas such as Fokker-Plank equations and Fermi equations for charged particle transport are studied and a methodology to solve the Boltzmann transport equation is suggested
The neutrons flux density calculations by Monte Carlo code for the double heterogeneity fuel
International Nuclear Information System (INIS)
Gurevich, M.I.; Brizgalov, V.I.
1994-01-01
This document provides the calculation technique for the fuel elements which consists of the one substance as a matrix and the other substance as the corn embedded in it. This technique can be used in the neutron flux density calculation by the universal Monte Carlo code. The estimation of accuracy is presented too. (authors). 6 refs., 1 fig
Efficient k⋅p method for the calculation of total energy and electronic density of states
Iannuzzi, Marcella; Parrinello, Michele
2001-01-01
An efficient method for calculating the electronic structure in large systems with a fully converged BZ sampling is presented. The method is based on a k.p-like approximation developed in the framework of the density functional perturbation theory. The reliability and efficiency of the method are demostrated in test calculations on Ar and Si supercells
Introduction to Density Functional Theory: Calculations by Hand on the Helium Atom
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…
Numerical Calculation of Distribution of Induced Carge Density on Planar Confined Surfaces
International Nuclear Information System (INIS)
Bolotov, V.; Druzhchenko, R.; Karazin, V.; Lominadze, J.; Kharadze, F.
2007-01-01
The calculation method of distribution of induced charge density on planar surfaces, including fractal structures of Sierpinski carpet type, is propesed. The calculation scheme is based on the fact that simply connected conducting surface of arbitrary geometry is an equipotential surface. (author)
Experimental Determination of Bed Conditions in Concentrated Pyroclastic Density Currents
Winner, A.; Ferrier, K.; Dufek, J.
2016-12-01
Pyroclastic density currents (PDCs) are ground-hugging mixtures of hot gas and rock that can reach temperatures > 800 oC and speeds of 200 m/s. These flows are capable of eroding and entraining the underlying bed material into the flow, which can strongly influence flow momentum, runout distance, and hazards associated with PDCs. However, the mechanism of erosion remains poorly constrained, with proposed mechanisms including under-pressure following the head of the fluidized current, force chain enhanced stresses at the bed, and discrete particle impacts and friction. The interactions between PDCs and the bed have been difficult to observe in the field, as their infrequent occurrence, opacity, and hostile environment make real-time measurement difficult. This study is aimed at obtaining a better understanding of the interactions between PDCs and the bed through a quantitative analysis of bed forces. Our experimental apparatus consists of a rotating cylindrical flume of radius 22 cm, within which gas-rich granular material flows along the interior of the cylinder as it rotates. By using a rotating cylinder, we are able to simulate long-duration flows, allowing us to observe impact forces at the bed over timescales comparable to the flow duration of natural PDCs. To measure the distribution and evolution of forces imparted by the flow on the bed, we constructed a cylindrical insert with a non-erodible bed in which we embedded force sensor arrays parallel and perpendicular to the direction of flow. To measure the forces felt by the particles in the flow, we added "smart particles" 25 to 50 mm in diameter to the flow. Each smart particle contains a three-axis accelerometer and a micro SD card enclosed in a spherical plastic casing, and possesses a density similar to that of the pumice in the experimental flow. Each smart particle also contains a three-axis magnetometer which permits its location to be tracked by means of a unique applied magnetic field. Ultimately
Energy Technology Data Exchange (ETDEWEB)
Shapiro, A; Lin, B I [Cincinnati Univ., Ohio (USA). Dept. of Chemical and Nuclear Engineering; Windham, J P; Kereiakes, J G
1976-07-01
..gamma.. flux density and dose rate distributions have been calculated about implantable californium-252 sources for an infinite tissue medium. Point source flux densities as a function of energy and position were obtained from a discrete-ordinates calculation, and the flux densities were multiplied by their corresponding kerma factors and added to obtain point source dose rates. The point dose rates were integrated over the line source to obtain line dose rates. Container attenuation was accounted for by evaluating the point dose rate as a function of platinum thickness. Both primary and secondary flux densities and dose rates are presented. The agreement with an independent Monte Carlo calculation was excellent. The data presented should be useful for the design of new source configurations.
Fast electron current density profile and diffusion studies during LHCD in PBX-M
International Nuclear Information System (INIS)
Jones, S.E.; Kesner, J.; Luckhardt, S.; Paoletti, F.
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 2 /sec
Control of the current density profile with lower hybrid current drive on PBX-M
International Nuclear Information System (INIS)
Bell, R.E.; Bernabei, S.; Chu, T.K.; Gettelfinger, G.; Greenough, N.; Hatcher, R.; Ignat, D.; Jardin, S.; Kaita, R.; Kaye, S.; Kozub, T.; Kugel, H.; LeBlanc, B.; Okabayashi, M.; Paul, S.; Sauthoff, N.; Sesnic, S.; Sun, Y.; Takahashi, H.; Tighe, W.; Valeo, E.; von Goeler, S.; Jones, S.; Kesner, J.; Luckhardt, S.; Paoletti, F.; Levinton, F.; Timini, F.
1993-07-01
Lower hybrid current drive (LHCD) is being explored as a means to control the current density profile on PBX-M with the goal of raising the central safety factor q(O) to values of 1.5-2 to facilitate access to a full-volume second stable regime. Initial experiments have been conducted with up to 400 kW of 4.6 GHz LH power in circular and indented plasmas with modest parameters. A tangential-viewing two-dimensional hard x-ray imaging diagnostic has been used to observe the bremsstrahlung emission from the suprathermal electrons generated during LHCD. Hollow hard x-ray images have indicated off-axis localization of the driven current. A serious obstacle to the control of the current density profile with LHCD is the concomitant generation of MHD activity, which can seriously degrade the confinement of suprathermal electrons. By combining neutral beam injection with LHCD, an MHD-free condition has been obtained where q(O) is raised above 1
Calculation of large ion densities under HVdc transmission lines by the finite difference method
International Nuclear Information System (INIS)
Suda, Tomotaka; Sunaga, Yoshitaka
1995-01-01
A calculation method for large ion densities (charged aerosols) under HVdc transmission lines was developed considering both the charging mechanism of aerosols by small ions and the drifting process by wind. Large ion densities calculated by this method agreed well with the ones measured under the Shiobara HVdc test line on the lateral profiles at ground level up to about 70m downwind from the line. Measured values decreased more quickly than calculated ones farther downwind from the line. Considering the effect of point discharge from ground cover (earth corona) improved the agreement in the farther downwind region
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.
Remarks on time-dependent [current]-density functional theory for open quantum systems.
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.
Exploration of one-dimensional plasma current density profile for K-DEMO steady-state operation
Energy Technology Data Exchange (ETDEWEB)
Kang, J.S. [Seoul National University, Seoul 151-742 (Korea, Republic of); Jung, L. [National Fusion Research Institute, Daejeon (Korea, Republic of); Byun, C.-S.; Na, D.H.; Na, Y.-S. [Seoul National University, Seoul 151-742 (Korea, Republic of); Hwang, Y.S., E-mail: yhwang@snu.ac.kr [Seoul National University, Seoul 151-742 (Korea, Republic of)
2016-11-01
Highlights: • One-dimensional current density and its optimization for the K-DEMO are explored. • Plasma current density profile is calculated with an integrated simulation code. • The impact of self and external heating profiles is considered self-consistently. • Current density is identified as a reference profile by minimizing heating power. - Abstract: Concept study for Korean demonstration fusion reactor (K-DEMO) is in progress, and basic design parameters are proposed by targeting high magnetic field operation with ITER-sized machine. High magnetic field operation is a favorable approach to enlarge relative plasma performance without increasing normalized beta or plasma current. Exploration of one-dimensional current density profile and its optimization process for the K-DEMO steady-state operation are reported in this paper. Numerical analysis is conducted with an integrated plasma simulation code package incorporating a transport code with equilibrium and current drive modules. Operation regimes are addressed with zero-dimensional system analysis. One-dimensional plasma current density profile is calculated based on equilibrium, bootstrap current analysis, and thermal transport analysis. The impact of self and external heating profiles on those parameters is considered self-consistently, where thermal power balance and 100% non-inductive current drive are the main constraints during the whole exploration procedure. Current and pressure profiles are identified as a reference steady-state profile by minimizing the external heating power with desired fusion power.
General approach for solving the density gradient theory in the interfacial tension calculations
DEFF Research Database (Denmark)
Liang, Xiaodong; Michelsen, Michael Locht
2017-01-01
Within the framework of the density gradient theory, the interfacial tension can be calculated by finding the density profiles that minimize an integral of two terms over the system of infinite width. It is found that the two integrands exhibit a constant difference along the interface for a finite...... property evaluations compared to other methods. The performance of the algorithm with recommended parameters is analyzed for various systems, and the efficiency is further compared with the geometric-mean density gradient theory, which only needs to solve nonlinear algebraic equations. The results show...... that the algorithm is only 5-10 times less efficient than solving the geometric-mean density gradient theory....
Superconductivity, intergrain, and intragrain critical current densities of materials
International Nuclear Information System (INIS)
Thompson, J.R.; Brynestad, J.; Kroeger, D.M.; Kim, Y.C.; Sekula, S.T.; Christen, D.K.; Specht, E.D.
1989-01-01
Bulk sintered and powdered samples of the high-temperature superconductive compounds Tl 2 Ca 2 Ba 2 Cu 3 O/sub 1+//sub δ/ (Tl-2:2:2:3) and Tl 2 Ca 2 Ba 2 Cu 2 O/sub 8+//sub δ/ (Tl-2:1:2:2) have been synthesized with phase purity of approximately 90%. The materials were characterized by x-ray-diffraction, metallographic, and electron microprobe analyses. The electronic and superconductive properties were investigated through measurement of the electrical resistivity and the critical current density J/sub c/ using transport methods and by extensive magnetization measurements. Primary results and conclusions are that (1) the intragrain J/sub c/ values were large, much larger than the transport values; (2) both sintered and powdered materials exhibited large flux creep; (3) and the J/sub c/ decreased exponentially with temperature. These features are qualitatively very similar to those found in the corresponding YBa 2 Cu 3 O/sub z/ (with z≅7) series of compounds
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.
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.
International Nuclear Information System (INIS)
Tallouli, M; Yamaguchi, S.; Shyshkin, O.
2017-01-01
The development of power transmission lines based on long-length high temperature superconducting (HTS) tapes is complicated and technically challenging task. A serious problem for transmission line operation could become HTS power cable damage due to over-current pulse conditions. To avoid the cable damage in any urgent case the superconducting coil technology, i.e. superconductor fault current limiter (SFCL) is required. Comprehensive understanding of the current density characteristics of HTS tapes in both cases, either after pure over-current pulse or after over-current pulse limited by SFCL, is needed to restart or to continue the operation of the power transmission line. Moreover, current density distribution along and across the HTS tape provides us with the sufficient information about the quality of the tape performance in different current feeding regimes. In present paper we examine BSCCO HTS tape under two current feeding regimes. The first one is 100A feeding preceded by 900A over-current pulse. In this case none of tape protection was used. The second scenario is similar to the fist one but SFCL is used to limit an over-current value. For both scenarios after the pulse is gone and the current feeding is set up at 100A we scan magnetic field above the tape by means of Hall probe sensor. Then the feeding is turned of and the magnetic field scanning is repeated. Using the inverse problem numerical solver we calculate the corresponding direct and permanent current density distributions during the feeding and after switch off. It is demonstrated that in the absence of SFCL the current distribution is highly peaked at the tape center. At the same time the current distribution in the experiment with SFCL is similar to that observed under normal current feeding condition. The current peaking in the first case is explained by the effect of an opposite electric field induced at the tape edges during the overcurrent pulse decay, and by degradation of
The calculations of small molecular conformation energy differences by density functional method
Topol, I. A.; Burt, S. K.
1993-03-01
The differences in the conformational energies for the gauche (G) and trans(T) conformers of 1,2-difluoroethane and for myo-and scyllo-conformer of inositol have been calculated by local density functional method (LDF approximation) with geometry optimization using different sets of calculation parameters. It is shown that in the contrast to Hartree—Fock methods, density functional calculations reproduce the correct sign and value of the gauche effect for 1,2-difluoroethane and energy difference for both conformers of inositol. The results of normal vibrational analysis for1,2-difluoroethane showed that harmonic frequencies calculated in LDF approximation agree with experimental data with the accuracy typical for scaled large basis set Hartree—Fock calculations.
The implementation of real-time plasma electron density calculations on EAST
Energy Technology Data Exchange (ETDEWEB)
Zhang, Z.C., E-mail: zzc@ipp.ac.cn; Xiao, B.J.; Wang, F.; Liu, H.Q.; Yuan, Q.P.; Wang, Y.; Yang, Y.
2016-11-15
Highlights: • The real-time density calculation system (DCS) has been applied to the EAST 3-wave polarimeter-interferometer (POINT) system. • The new system based on Flex RIO acquires data at high speed and processes them in a short time. • Roll-over module is developed for density calculation. - Abstract: The plasma electron density is one of the most fundamental parameters in tokamak experiment. It is widely used in the plasma control system (PCS) real-time control, as well as plasma physics analysis. The 3-wave polarimeter-interferometer (POINT) system had been used to measure the plasma electron density on the EAST since last campaign. This paper will give the way to realize the real-time measurement of plasma electron density. All intermediate frequency (IF) signals after POINT system, in the 0.5–3 MHz range, stream to the real-time density calculation system (DCS) to extract the phase shift information. All the prototype hardware is based on NI Flex RIO device which contains a high speed Field Programmable Gate Array (FPGA). The original signals are sampled at 10 M Samples/s, and the data after roll-over module are transmitted to PCS by reflective memory (RFM). With this method, real-time plasma electron density data with high accuracy and low noise had been obtained in the latest EAST tokamak experiment.
Jacobs, K. J. P.; Stevens, B. J.; Baba, R.; Wada, O.; Mukai, T.; Hogg, R. A.
2017-10-01
We report valley current characterisation of high current density InGaAs/AlAs/InP resonant tunnelling diodes (RTDs) grown by metal-organic vapour phase epitaxy (MOVPE) for THz emission, with a view to investigate the origin of the valley current and optimize device performance. By applying a dual-pass fabrication technique, we are able to measure the RTD I-V characteristic for different perimeter/area ratios, which uniquely allows us to investigate the contribution of leakage current to the valley current and its effect on the PVCR from a single device. Temperature dependent (20 - 300 K) characteristics for a device are critically analysed and the effect of temperature on the maximum extractable power (PMAX) and the negative differential conductance (NDC) of the device is investigated. By performing theoretical modelling, we are able to explore the effect of typical variations in structural composition during the growth process on the tunnelling properties of the device, and hence the device performance.
Investigation of bulk electron densities for dose calculations on cone-beam CT images
International Nuclear Information System (INIS)
Lambert, J.; Parker, J.; Gupta, S.; Hatton, J.; Tang, C.; Capp, A.; Denham, J.W.; Wright, P.
2010-01-01
Full text: If cone-beam CT images are to be used for dose calculations, then the images must be able to provide accurate electron density information. Twelve patients underwent twice weekly cone-beam CT scans in addition to the planning CT scan. A standardised 5-field treatment plan was applied to 169 of the CBCT images. Doses were calculated using the original electron density values in the CBCT and with bulk electron densities applied. Bone was assigned a density of 288 HU, and all other tissue was assigned to be water equivalent (0 HU). The doses were compared to the dose calculated on the original planning CT image. Using the original HU values in the cone-beam images, the average dose del i vered by the plans from all 12 patients was I. I % lower than the intended 200 cOy delivered on the original CT plans (standard devia tion 0.7%, maximum difference -2.93%). When bulk electron densities were applied to the cone-beam images, the average dose was 0.3% lower than the original CT plans (standard deviation 0.8%, maximum difference -2.22%). Compared to using the original HU values, applying bulk electron densities to the CBCT images improved the dose calculations by almost I %. Some variation due to natural changes in anatomy should be expected. The application of bulk elec tron densities to cone beam CT images has the potential to improve the accuracy of dose calculations due to inaccurate H U values. Acknowledgements This work was partially funded by Cancer Council NSW Grant Number RG 07-06.
Density-functional calculations of the surface tension of liquid Al and Na
Stroud, D.; Grimson, M. J.
1984-01-01
Calculations of the surface tensions of liquid Al and Na are described using the full ionic density functional formalism of Wood and Stroud (1983). Surface tensions are in good agreement with experiment in both cases, with results substantially better for Al than those found previously in the gradient approximation. Preliminary minimization with respect to surface profile leads to an oscillatory profile superimposed on a nearly steplike ionic density disribution; the oscillations have a wavellength of about a hardsphere diameter.
Li, Jonathan G.; Liu, Chihray; Olivier, Kenneth R.; Dempsey, James F.
2009-01-01
The aim of this study was to investigate the relative accuracy of megavoltage photon‐beam dose calculations employing either five bulk densities or independent voxel densities determined by calibration of the CT Houndsfield number. Full‐resolution CT and bulk density treatment plans were generated for 70 lung or esophageal cancer tumors (66 cases) using a commercial treatment planning system with an adaptive convolution dose calculation algorithm (Pinnacle3, Philips Medicals Systems). Bulk densities were applied to segmented regions. Individual and population average densities were compared to the full‐resolution plan for each case. Monitor units were kept constant and no normalizations were employed. Dose volume histograms (DVH) and dose difference distributions were examined for all cases. The average densities of the segmented air, lung, fat, soft tissue, and bone for the entire set were found to be 0.14, 0.26, 0.89, 1.02, and 1.12 g/cm3, respectively. In all cases, the normal tissue DVH agreed to better than 2% in dose. In 62 of 70 DVHs of the planning target volume (PTV), agreement to better than 3% in dose was observed. Six cases demonstrated emphysema, one with bullous formations and one with a hiatus hernia having a large volume of gas. These required the additional assignment of density to the emphysemic lung and inflammatory changes to the lung, the regions of collapsed lung, the bullous formations, and the hernia gas. Bulk tissue density dose calculation provides an accurate method of heterogeneous dose calculation. However, patients with advanced emphysema may require high‐resolution CT studies for accurate treatment planning. PACS number: 87.53.Tf
Effect size estimates: current use, calculations, and interpretation.
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.
International Nuclear Information System (INIS)
Singh, P.P.; Gonis, A.
1993-01-01
Based on screening transformations of muffin-tin orbitals introduced by Andersen and Jepsen [Phys. Rev. Lett. 53, 2571 (1984)], we have developed a formalism for calculating the nonspherically averaged charge densities of substitutionally disordered alloys using the Korringa-Kohn-Rostoker coherent-potential-approximation (KKR CPA) method in the atomic-sphere approximation (ASA). We have validated our method by calculating charge densities for ordered structures, where we find that our approach yields charge densities that are essentially indistinguishable from the results of full-potential methods. Calculations and comparisons are reported for Si, Al, and Li. For substitutionally disordered alloys, where full-potential methods have not been implemented so far, our approach can be used to calculate reliable nonspherically averaged charge densities from spherically symmetric one-electron potentials obtained from the KKR-ASA CPA. We report on our study of differences in charge density between ordered AlLi in the L1 0 phase and substitutionally disordered Al 0.5 Li 0.5 on a face-centered-cubic lattice
DEFF Research Database (Denmark)
Hansen, Flemming Yssing; Alldredge, G. P.; McMurry, H. L.
1983-01-01
The phonon density of states for trigonal selenium has been calculated on the basis of a short range force model giving good overall agreement with experimental room temperature phonon dispersion data. A qualitative comparison with an experimental determination of the phonon density of states shows...... similarities in the gross features, but the experimental data lacks many of the finer details shown by the theoretical results due to resolution effects. The lattice dynamical contribution to the heat capacity CV is calculated and is found to be in good agreement with experimental determinations of Cp after...
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.
Energy Technology Data Exchange (ETDEWEB)
Wampler, William R. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Myers, Samuel M. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Modine, Normand A. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
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.
Current status of fast-neutron-capture calculations
International Nuclear Information System (INIS)
Gardner, D.G.
1982-01-01
This work is primarily concerned with the calculation of neutron capture cross sections and capture gamma-ray spectra, in the framework of the Hauser-Feshbach statistical model and for neutrons from the resonance region up to several MeV. An argument is made that, for applied purposes such as constructing evaluated cross-section libraries, nonstatistical capture mechanisms may be completely neglected at low energies and adequately approximated at high energies in a simple way. The use of gamma-ray strength functions to obtain radiation widths is emphasized. Using the reaction 89 Y + n as an example, the problems encountered in trying to construct a case that could be run equivalently on two different nuclear reaction codes are illustrated, and the effects produced by certain parameter variations are discussed
International Nuclear Information System (INIS)
Lazarides, N
2004-01-01
An analytical expression for the magnetic-field-dependent critical current I c (H) of Josephson junctions with periodically alternating critical current density J c (x) is derived within the uniform field approximation. Comparison with numerically calculated I c (H) patterns for junctions with identical, thick, periodically arranged defects with the corresponding analytical expression reveals fair agreement for a wide range of parameters, due to increased characteristic length. Based on qualitative arguments, we give the dependence of the new characteristic length on the geometrical parameters of the junction, which is in agreement with self-consistent calculations with the static sine-Gordon equation. The analytical expression captures the observed qualitative features of the I c (H) patterns, while it is practically exact for short junctions or high fields. It also produces the shift of the major peak from the zero-field position of the standard Fraunhofer pattern to another position related to the periodicity of the critical current density in φ-junctions
Clast comminution during pyroclastic density current transport: Mt St Helens
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
Unitarity corrections to current algebra versus chiral perturbation calculations
International Nuclear Information System (INIS)
Sa Borges, J.
1991-01-01
We compare the result of the application of the chiral perturbation approach for pion-pion scattering amplitudes with the description that follows from our first order quasi-unitarized current algebra method. We show that the only discrepancy comes in the polynomial part of the amplitudes and we trace back its origin. We discuss the peculiarities of each model irrespective of their abilities to fit the low energy experimental data. We have extended our analysis to the possible parametrization of the unknown symmetry breaking dynamics of the standard model. (orig.)
Hejtmanek, Michael R; Harvey, Tracy D; Bernards, Christopher M
2011-01-01
To minimize the frequency that intrathecal pumps require refilling, drugs are custom compounded at very high concentrations. Unfortunately, the baricity of these custom solutions is unknown, which is problematic, given baricity's importance in determining the spread of intrathecally administered drugs. Consequently, we measured the density and calculated the baricity of clinically relevant concentrations of multiple drugs used for intrathecal infusion. Morphine, clonidine, bupivacaine, and baclofen were weighed to within 0.0001 g and diluted in volumetric flasks to produce solutions of known concentrations (morphine 1, 10, 25, and 50 mg/mL; clonidine 0.05, 0.5, 1, and 3 mg/mL; bupivacaine 2.5, 5, 10, and 20 mg/mL; baclofen 1, 1.5, 2, and 4 mg/mL). The densities of the solutions were measured at 37°C using the mechanical oscillation method. A "best-fit" curve was calculated for plots of concentration versus density for each drug. All prepared solutions of clonidine and baclofen were hypobaric. Higher concentrations of morphine and bupivacaine were hyperbaric, whereas lower concentrations were hypobaric. The relationship between concentration and density is linear for morphine (r > 0.99) and bupivacaine (r > 0.99) and logarithmic for baclofen (r = 0.96) and clonidine (r = 0.98). This is the first study to examine the relationship between concentration and density for custom drug concentrations commonly used in implanted intrathecal pumps. We calculated an equation that defines the relationship between concentration and density for each drug. Using these equations, clinicians can calculate the density of any solution made from the drugs studied here.
Calculation of the non-inductive current profile in high-performance NSTX plasmas
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.
Calculation of the Non-Inductive Current Profile in High-Performance NSTX Plasmas
International Nuclear Information System (INIS)
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.
2011-01-01
The constituents of the current profile have been computed for a wide range of high-performance plasmas in NSTX [M. Ono, et al., Nuclear Fusion 40, 557 (2000)]; 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 Alfven 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 m 2 /sec is found in 'MHD-free' discharges, based on the neutron emission, time rate of change of the neutron signal when a neutral beam is stepped, and reconstructed on-axis current density.
Production of ultrahigh ion current densities at skin-layer subrelativistic laser-plasma interaction
Energy Technology Data Exchange (ETDEWEB)
Badziak, J [Institute of Plasma Physics and Laser Microfusion, Warsaw (Poland); Glowacz, S [Institute of Plasma Physics and Laser Microfusion, Warsaw (Poland); Jablonski, S [Institute of Plasma Physics and Laser Microfusion, Warsaw (Poland); Parys, P [Institute of Plasma Physics and Laser Microfusion, Warsaw (Poland); Wolowski, J [Institute of Plasma Physics and Laser Microfusion, Warsaw (Poland); Hora, H [Department of Theoretical Physics, University of New South Wales, Sydney (Australia); Krasa, J [Institute of Physics, ASCR, Prague (Czech Republic); Laska, L [Institute of Physics, ASCR, Prague (Czech Republic); Rohlena, K [Institute of Physics, ASCR, Prague (Czech Republic)
2004-12-01
Some applications of fast ions driven by a short ({<=}1 ps) laser pulse (e.g. fast ignition of ICF targets, x-ray laser pumping, laboratory astrophysics research or some nuclear physics experiments) require ion beams of picosecond (or shorter) time durations and of very high ion current densities ({approx}10{sup 10} A cm{sup -2} or higher). A possible way of producing ion beams with such extreme parameters is ballistic focusing of fast ions generated by a target normal sheath acceleration (TNSA) mechanism at relativistic laser intensities. In this paper we discuss another method, where the production of short-pulse ion beams of ultrahigh current densities is possible in a planar geometry at subrelativistic laser intensities and at a low energy ({<=}1 J) of the laser pulse. This method-referred to as skin-layer ponderomotive acceleration (S-LPA)-uses strong ponderomotive forces induced at the skin-layer interaction of a short laser pulse with a proper preplasma layer in front of a solid target. The basic features of the high-current ion generation by S-LPA were investigated using a simplified theory, numerical hydrodynamic simulations and measurements. The experiments were performed with subjoule 1 ps laser pulses interacting with massive or thin foil targets at intensities of up to 2 x 10{sup 17} W cm{sup -2}. It was found that both in the backward and forward directions highly collimated high-density ion beams (plasma blocks) with current densities at the ion source (close to the target) approaching 10{sup 10} A cm{sup -2} are produced, in accordance with the theory and numerical calculations. These ion current densities were found to be comparable to (or even higher than) those estimated from recent short-pulse TNSA experiments with relativistic laser intensities. Apart from the simpler physics of the laser-plasma interaction, the advantage of the considered method is the low energy of the driving laser pulses allowing the production of ultrahigh-current-density
Calculation of new snow densities from sub-daily automated snow measurements
Helfricht, Kay; Hartl, Lea; Koch, Roland; Marty, Christoph; Lehning, Michael; Olefs, Marc
2017-04-01
In mountain regions there is an increasing demand for high-quality analysis, nowcasting and short-range forecasts of the spatial distribution of snowfall. Operational services, such as for avalanche warning, road maintenance and hydrology, as well as hydropower companies and ski resorts need reliable information on the depth of new snow (HN) and the corresponding water equivalent (HNW). However, the ratio of HNW to HN can vary from 1:3 to 1:30 because of the high variability of new snow density with respect to meteorological conditions. In the past, attempts were made to calculate new snow densities from meteorological parameters mainly using daily values of temperature and wind. Further complex statistical relationships have been used to calculate new snow densities on hourly to sub-hourly time intervals to drive multi-layer snow cover models. However, only a few long-term in-situ measurements of new snow density exist for sub-daily time intervals. Settling processes within the new snow due to loading and metamorphism need to be considered when computing new snow density. As the effect of these processes is more pronounced for long time intervals, a high temporal resolution of measurements is desirable. Within the pluSnow project data of several automatic weather stations with simultaneous measurements of precipitation (pluviometers), snow water equivalent (SWE) using snow pillows and snow depth (HS) measurements using ultrasonic rangers were analysed. New snow densities were calculated for a set of data filtered on the basis of meteorological thresholds. The calculated new snow densities were compared to results from existing new snow density parameterizations. To account for effects of settling of the snow cover, a case study based on a multi-year data set using the snow cover model SNOWPACK at Weissfluhjoch was performed. Measured median values of hourly new snow densities at the different stations range from 54 to 83 kgm-3. This is considerably lower than a 1
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.
International Nuclear Information System (INIS)
Palmer, B.J.
1994-01-01
A method to calculate the thermal diffusivity D T from spontaneous fluctuations in the local heat energy density is presented. Calculations of the thermal diffusivity are performed for the Lennard-Jones fluid, carbon dioxide, and water. The results for the Lennard-Jones fluid are in agreement with calculations of the thermal conductivity using Green-Kubo relations and nonequilibrium molecular-dynamics techniques. The results for carbon dioxide and water give thermal diffusivities within a factor of 2 of the experimental values
Energy Technology Data Exchange (ETDEWEB)
Radtke, R; Guenther, K; Ulbricht, R [Akademie der Wissenschaften der DDR, Berlin. Zentralinstitut fuer Elektronenphysik
1980-01-14
The refraction index of a hydrogen plasma in LTE was calculated as a function of the wavelength of observation, temperature and pressure, taking into account bound-bound and bound-free transitions of the neutral atom. According to the present calculation, the influence of excited states at higher temperatures is smaller than indicated by Baum et al (Plasma Phys.; 17: 79 (1975)) for argon. Using the calculations presented here, the interferometric investigation of a high pressure hydrogen arc should allow the determination of the electron density with an accuracy of the order of 1%.
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...
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...
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...
Numerical Calculation of the Phase Space Density for the Strong-Strong Beam-Beam Interaction
International Nuclear Information System (INIS)
Sobol, A.; Ellison, J.A.
2003-01-01
We developed a parallel code to calculate the evolution of the 4D phase space density of two colliding beams, which are coupled via the collective strong-strong beam-beam interaction, in the absence of diffusion and damping, using the Perron-Frobenius (PF) operator technique
Self-consistent-field calculations of atoms and ions using a modified local-density approximation
International Nuclear Information System (INIS)
Liberman, D.A.; Albritton, J.R.; Wilson, B.G.; Alley, W.E.
1994-01-01
Local-density-approximation calculations of atomic structure are useful for the description of atoms and ions in plasmas. The large number of different atomic configurations that exist in typical plasmas leads one to consider the expression of total energies in terms of a Taylor series in the orbital occupation numbers. Two schemes for computing the second derivative Taylor-series coefficients are given; the second, and better one, uses the linear response method developed by Zangwill and Soven [Phys. Rev. A 21, 1561 (1980)] for the calculation of optical response in atoms. A defect in the local-density approximation causes some second derivatives involving Rydberg orbitals to be infinite. This is corrected by using a modified local-density approximation that had previously been proposed [Phys. Rev. B 2, 244 (1970)
Quark model calculations of current correlators in the nonperturbative domain
International Nuclear Information System (INIS)
Celenza, L.S.; Shakin, C.M.; Sun, W.D.
1995-01-01
The authors study the vector-isovector current correlator in this work, making use of a generalized Nambu-Jona-Lasinio (NJL) model. In their work, the original NJL model is extended to describe the coupling of the quark-antiquark states to the two-pion continuum. Further, a model for confinement is introduced that is seen to remove the nonphysical cuts that appear in various amplitudes when the quark and antiquark go on mass shell. Quite satisfactory results are obtained for the correlator. The authors also use the correlator to define a T-matrix for confined quarks and discuss a rho-dominance model for that T-matrix. It is also seen that the Bethe-Salpeter equation that determines the rho mass (in the absence of the coupling to the two-pion continuum) has more satisfactory behavior in the generalized model than in the model without confinement. That improved behavior is here related to the absence of the q bar q cut in the basic quark-loop integral of the generalized model. In this model, it is seen how one may work with both quark and hadron degrees of freedom, with only the hadrons appearing as physical particles. 12 refs., 16 figs., 1 tab
Construction of high current density SC magnets and their thermal stability
International Nuclear Information System (INIS)
Ishibashi, K.; Katase, A.; Kobayashi, M.; Wake, M.; Suzuki, K.
1979-07-01
Pancake type solenoid magnets are constructed which have a similar cooling characteristics to a pulsed dipole magnet for a synchrotron. A metal inpregnated braided cable is used to test a long sample of the cable. The detailed performances of the magnets and cable are examined with respect to achieved fields, training effect and ac losses. The stability theories which have been proposed so far are not adequate to these high current density magnets, so that a new method is developed to estimate the magnet stability. The minimum energy of thermal disturbances (MQE) which causes a quenching is measured by experiment and is compared with the calculation. The calculated values of MQE are in good agreement with the experimental results. The performance of the pancake magnet is discussed on the basis of MQE. (author)
DEFF Research Database (Denmark)
Herceg, Matija; Artemieva, Irina; Thybo, Hans
2016-01-01
for the crust and (ii) uncertainties in the seismic crustal structure (thickness and average VP velocities of individual crustal layers, including the sedimentary cover). We examine the propagation of these uncertainties into determinations of lithospheric mantle density and analyse both sources of possible......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...... mantle, knowledge on uncertainties associated with incomplete information on crustal structure is of utmost importance for progress in gravity modelling. Uncertainties in the residual upper-mantle gravity anomalies result chiefly from uncertainties in (i) seismic VP velocity-density conversion...
Evidence for intrinsic critical current density in high Tc superconductors
International Nuclear Information System (INIS)
Freltoft, T.; Minnhagen, P.; Jeldtoft Jensen, H.
1991-01-01
We present measurements of the voltage-current characteristics of high quality epitaxial YBaCuO films in zero magnetic field. According to the predictions of a current induced vortex pair breaking picture the voltage should follow the functional form V∝I(I-I c ) a-1 . An analysis designed to test this functional behavior is carried out. Consistency is found. (orig.)
Effects of shape differences in the level densities of three formalisms on calculated cross-sections
International Nuclear Information System (INIS)
Fu, C.Y.; Larson, D.C.
1998-01-01
Effects of shape differences in the level densities of three formalisms on calculated cross-sections and particle emission spectra are described. Reactions for incident neutrons up to 20 MeV on 58 Ni are chosen for illustrations. Level density parameters for one of the formalisms are determined from the available neutron resonance data for one residual nuclide in the binary channels and from fitting the measured (n,n'), (n,p) and (n,α) cross-sections for the other two residual nuclides. Level density parameters for the other two formalisms are determined such that they yield the same values as the above one at two selected energies. This procedure forces the level densities from the three formalisms used for the binary pat of the calculation to be as close as possible. The remaining differences are in their energy dependences (shapes). It is shown that these shape differences alone are enough to cause the calculated cross-sections and particle emission spectra to be different by up to 60%. (author)
Energy Technology Data Exchange (ETDEWEB)
He, Shenglai, E-mail: shenglai.he@vanderbilt.edu; Russakoff, Arthur; Li, Yonghui; Varga, Kálmán, E-mail: kalman.varga@vanderbilt.edu [Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235 (United States)
2016-07-21
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.
Lower hybrid current drive for edge current density modification in DIII-D: Final status report
International Nuclear Information System (INIS)
Fenstermacher, M.E.; Porkolab, M.
1993-01-01
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
International Nuclear Information System (INIS)
Shrimpton, P.C.
1981-01-01
Accurate direct measurements of electron density have been performed on specimens from 10 different tissue types of the human body, representing the major organs, using a Compton scatter technique. As a supplement to these experimental values, calculations have been carried out to determine the electron densities expected for these tissue types. The densities observed are in good agreement with the broad ranges deduced from the basic data previously published. The results of both the in vitro sample measurements and the approximate calculations indicate that the electron density of most normal healthy soft tissue can be expected to fall within the fairly restricted range of +- 5% around 3.4 X 10 23 electrons per cm 3 . The obvious exception to this generalisation is the result for lung tissue, which falls considerably below this range owing to the high air content inherent in its construction. In view of such an overall limited variation with little difference between tissues, it would appear that electron density alone is likely to be a rather poor clinical parameter for tissue analysis, with high accuracy and precision being essential in any in vivo Compton measurements for imaging or diagnosis on specific organs. (author)
Electrical design of a high current density air-core reversed-field pinch ''ZTP''
International Nuclear Information System (INIS)
Reass, W.A.; Cribble, R.F.; Melton, J.G.
1983-01-01
This paper describes the electrical design of a small, high current density (10 MA/m 2 ) toroidal reversed-field Z-Pinch (RFP) presently being constructed at Los Alamos. Special purpose magnetic field programs were used to calculate self and mutual inductances for the poloidal field windings. The network analysis program MINI-SCEPTRE was then used to predict plasma current, including the interaction between toroidal and poloidal field circuits, as described by the Bessel function model for RFP's. Using these programs, coil geometry was obtained for minimal field errors and the pulse power systems were optimized to minimize equilibrium control power. Results of computer modeling and implementation of the electrical circuits are presented
Electrical design of a high current density air-core reversed-field pinch ZTP
International Nuclear Information System (INIS)
Reass, W.A.; Melton, J.G.; Gribble, R.F.
1983-01-01
This paper describes the electrical design of a small, high current density (10 MA/m 2 ) toroidal reversed-field Z-Pinch (RFP) presently being constructed at Los Alamos. Special purpose magnetic field programs were used to calculate self and mutual inductances for the poloidal field windings. The network analysis program MINI-SCEPTRE was then used to predict plasma current, including the interaction between toroidal and poloidal field circuits, as described by the Bessel function model for RFP's. Using these programs, coil geometry was obtained for minimal field errors and the pulse power systems were optimized to minimize equilibrium control power. Results of computer modeling and implementation of the electrical circuits are presented
Calculations with off-shell matrix elements, TMD parton densities and TMD parton showers
Energy Technology Data Exchange (ETDEWEB)
Bury, Marcin; Hameren, Andreas van; Kutak, Krzysztof; Sapeta, Sebastian [Polish Academy of Sciences, Institute of Nuclear Physics, Cracow (Poland); Jung, Hannes [Polish Academy of Sciences, Institute of Nuclear Physics, Cracow (Poland); DESY, Hamburg (Germany); Serino, Mirko [Polish Academy of Sciences, Institute of Nuclear Physics, Cracow (Poland); Ben Gurion University of the Negev, Department of Physics, Beersheba (Israel)
2018-02-15
A new calculation using off-shell matrix elements with TMD parton densities supplemented with a newly developed initial state TMD parton shower is described. The calculation is based on the KaTie package for an automated calculation of the partonic process in high-energy factorization, making use of TMD parton densities implemented in TMDlib. The partonic events are stored in an LHE file, similar to the conventional LHE files, but now containing the transverse momenta of the initial partons. The LHE files are read in by the Cascade package for the full TMD parton shower, final state shower and hadronization from Pythia where events in HEPMC format are produced. We have determined a full set of TMD parton densities and developed an initial state TMD parton shower, including all flavors following the TMD distribution. As an example of application we have calculated the azimuthal de-correlation of high p{sub t} dijets as measured at the LHC and found very good agreement with the measurement when including initial state TMD parton showers together with conventional final state parton showers and hadronization. (orig.)
International Nuclear Information System (INIS)
Kamitani, A.; Takayama, T.; Itoh, T.; Ikuno, S.
2011-01-01
A fast method is proposed for calculating the shielding current density in an HTS. The J-E constitutive relation is modified so as not to change the solution. A numerical code is developed on the basis of the proposed method. The permanent magnet method is successfully simulated by means of the code. A fast method has been proposed for calculating the shielding current density in a high-temperature superconducting thin film. An initial-boundary-value problem of the shielding current density cannot be always solved by means of the Runge-Kutta method even when an adaptive step-size control algorithm is incorporated to the method. In order to suppress an overflow in the algorithm, the J-E constitutive relation is modified so that its solution may satisfy the original constitutive relation. A numerical code for analyzing the shielding current density has been developed on the basis of this method and, as an application of the code, the permanent magnet method for measuring the critical current density has been investigated numerically.
Magnetic field dependence of the critical current density in YBa2Cu3Ox ceramics
International Nuclear Information System (INIS)
Zhukov, A.A.; Moshchalkov, V.V.; Komarkov, D.A.; Shabatin, V.P.; Gordeev, S.N.; Shelomov, D.V.
1989-01-01
Three magnetic field ranges corresponding to different critical current density j c behavior have been found out. They correlate with grain magnetization changes. The inverse critical current density is shown to depend linearly on the sample cross-section due to the magnetic field induced by the flowing current
Horn, Paul R; Head-Gordon, Martin
2016-02-28
In energy decomposition analysis (EDA) of intermolecular interactions calculated via density functional theory, the initial supersystem wavefunction defines the so-called "frozen energy" including contributions such as permanent electrostatics, steric repulsions, and dispersion. This work explores the consequences of the choices that must be made to define the frozen energy. The critical choice is whether the energy should be minimized subject to the constraint of fixed density. Numerical results for Ne2, (H2O)2, BH3-NH3, and ethane dissociation show that there can be a large energy lowering associated with constant density orbital relaxation. By far the most important contribution is constant density inter-fragment relaxation, corresponding to charge transfer (CT). This is unwanted in an EDA that attempts to separate CT effects, but it may be useful in other contexts such as force field development. An algorithm is presented for minimizing single determinant energies at constant density both with and without CT by employing a penalty function that approximately enforces the density constraint.
Variation of magnetoimpedance of electrodeposited NiFe/Cu with deposition current density
Mishra, A. C.; Jha, A. K.
2017-12-01
An investigation about influence of deposition current density on electrodeposited magnetic film is reported in this paper. Ferromagnetic NiFe thin films were electrodeposited on copper wires of 100 μm diameter for various electrdepostion current densities ranging from 10 to 60 mA/cm2 maintaining equal thickness in all films. The composition of deposited film varied with deposition current density and in particular, a composition of Ni79Fe21 was achieved for a current density of 20 mA/cm2. The surface microstructure of the film deposited at the current density of 20 mA/cm2 was found to have excellent smoothness. The coercivity of the film was lowest and highest value of magnetoimpedance was measured for this film. The influence of current density on film composition and hence magnetic properties was attributed to the change of deposition mechanism.
Evaluation of AMPX-KENO benchmark calculations for high-density spent fuel storage racks
International Nuclear Information System (INIS)
Turner, S.E.; Gurley, M.K.
1981-01-01
The AMPX-KENO computer code package is commonly used to evaluate criticality in high-density spent fuel storage rack designs. Consequently, it is important to know the reliability that can be placed on such calculations and whether or not the results are conservative. This paper evaluates a series of AMPX-KENO calculations which have been made on selected critical experiments. The results are compared with similar analyses reported in the literature by the Oak Ridge National Laboratory and BandW. 8 refs
First principles calculations using density matrix divide-and-conquer within the SIESTA methodology
International Nuclear Information System (INIS)
Cankurtaran, B O; Gale, J D; Ford, M J
2008-01-01
The density matrix divide-and-conquer technique for the solution of Kohn-Sham density functional theory has been implemented within the framework of the SIESTA methodology. Implementation details are provided where the focus is on the scaling of the computation time and memory use, in both serial and parallel versions. We demonstrate the linear-scaling capabilities of the technique by providing ground state calculations of moderately large insulating, semiconducting and (near-) metallic systems. This linear-scaling technique has made it feasible to calculate the ground state properties of quantum systems consisting of tens of thousands of atoms with relatively modest computing resources. A comparison with the existing order-N functional minimization (Kim-Mauri-Galli) method is made between the insulating and semiconducting systems
Conjugate-gradient optimization method for orbital-free density functional calculations.
Jiang, Hong; Yang, Weitao
2004-08-01
Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient numerical methodology. In this paper, we developed a conjugate-gradient method for the numerical solution of spin-dependent extended Thomas-Fermi equation by incorporating techniques previously used in Kohn-Sham calculations. The key ingredient of the method is an approximate line-search scheme and a collective treatment of two spin densities in the case of spin-dependent extended Thomas-Fermi problem. Test calculations for a quartic two-dimensional quantum dot system and a three-dimensional sodium cluster Na216 with a local pseudopotential demonstrate that the method is accurate and efficient. (c) 2004 American Institute of Physics.
DEFF Research Database (Denmark)
Christensen, Rune; Hansen, Heine Anton; Vegge, Tejs
2015-01-01
Density functional theory (DFT) calculations have greatly contributed to the atomic level understanding of electrochemical reactions. However, in some cases, the accuracy can be prohibitively low for a detailed understanding of, e.g. reaction mechanisms. Two cases are examined here, i.e. the elec......Density functional theory (DFT) calculations have greatly contributed to the atomic level understanding of electrochemical reactions. However, in some cases, the accuracy can be prohibitively low for a detailed understanding of, e.g. reaction mechanisms. Two cases are examined here, i.......47 eV and 0.17 eV using metals as reference. The presented approach for error identification is expected to be applicable to a very broad range of systems. References: [1] A. A. Peterson, F. Abild-Pedersen, F. Studt, J. Rossmeisl, and J. K. Nørskov, Energy Environ. Sci., 3,1311 (2010) [2] F. Studt, F...
International Nuclear Information System (INIS)
Watterson, Ian G.
2007-01-01
Full text: he IPCC Fourth Assessment Report (Meehl ef al. 2007) presents multi-model means of the CMIP3 simulations as projections of the global climate change over the 21st century under several SRES emission scenarios. To assess the possible range of change for Australia based on the CMIP3 ensemble, we can follow Whetton etal. (2005) and use the 'pattern scaling' approach, which separates the uncertainty in the global mean warming from that in the local change per degree of warming. This study presents several ways of representing these two factors as probability density functions (PDFs). The beta distribution, a smooth, bounded, function allowing skewness, is found to provide a useful representation of the range of CMIP3 results. A weighting of models based on their skill in simulating seasonal means in the present climate over Australia is included. Dessai ef al. (2005) and others have used Monte-Carlo sampling to recombine such global warming and scaled change factors into values of net change. Here, we use a direct integration of the product across the joint probability space defined by the two PDFs. The result is a cumulative distribution function (CDF) for change, for each variable, location, and season. The median of this distribution provides a best estimate of change, while the 10th and 90th percentiles represent a likely range. The probability of exceeding a specified threshold can also be extracted from the CDF. The presentation focuses on changes in Australian temperature and precipitation at 2070 under the A1B scenario. However, the assumption of linearity behind pattern scaling allows results for different scenarios and times to be simply obtained. In the case of precipitation, which must remain non-negative, a simple modification of the calculations (based on decreases being exponential with warming) is used to avoid unrealistic results. These approaches are currently being used for the new CSIRO/ Bureau of Meteorology climate projections
Critical current density for spin transfer torque switching with composite free layer structure
You, Chun-Yeol
2009-01-01
Critical current density of composite free layer (CFL) in magnetic tunneling junction is investigated. CFL consists of two exchange coupled ferromagnetic layers, where the coupling is parallel or anti-parallel. Instability condition of the CFL under the spin transfer torque, which is related with critical current density, is obtained by analytic spin wave excitation model and confirmed by macro-spin Landau-Lifshitz-Gilbert equation. The critical current densities for the coupled two identical...
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......, and it is argued how these processes may lead to different nanofiber structures. The proposed growth model is found to be in good agreement with previous findings....
Peltier effect in multilayered nanopillars under high density charge current
International Nuclear Information System (INIS)
Gravier, L; Fukushima, A; Kubota, H; Yamamoto, A; Yuasa, S
2006-01-01
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
Directory of Open Access Journals (Sweden)
J. S. de Villiers
2014-10-01
Full Text Available This research focuses on the inversion of geomagnetic variation field measurement to obtain source currents in the ionosphere. During a geomagnetic disturbance, the ionospheric currents create magnetic field variations that induce geoelectric fields, which drive geomagnetically induced currents (GIC in power systems. These GIC may disturb the operation of power systems and cause damage to grounded power transformers. The geoelectric fields at any location of interest can be determined from the source currents in the ionosphere through a solution of the forward problem. Line currents running east–west along given surface position are postulated to exist at a certain height above the Earth's surface. This physical arrangement results in the fields on the ground having the magnetic north and down components, and the electric east component. Ionospheric currents are modelled by inverting Fourier integrals (over the wavenumber of elementary geomagnetic fields using the Levenberg–Marquardt technique. The output parameters of the inversion model are the current strength, height and surface position of the ionospheric current system. A ground conductivity structure with five layers from Quebec, Canada, based on the Layered-Earth model is used to obtain the complex skin depth at a given angular frequency. This paper presents preliminary and inversion results based on these structures and simulated geomagnetic fields. The results show some interesting features in the frequency domain. Model parameters obtained through inversion are within 2% of simulated values. This technique has applications for modelling the currents of electrojets at the equator and auroral regions, as well as currents in the magnetosphere.
International Nuclear Information System (INIS)
Matora, I.M.; Merkulov, L.A.
1975-01-01
The effect is considered of two kinds of a dependence of the emission density from the electric field voltage on the emitter surface of a strong-current electron gun (the Schottky law and the ''3/2'' law) upon the choice of a form for the meridional cross section of this emitter at the condition of electron flux laminarity. A calculation example is given for electron gun with close to laminar flow assuming the validity of the Schottky law. The results of calculation of varying the laminar flux character are given which appears when varying parameters of the gun at the voltage 500 kV and current 250 A
Calculation of the flux density of gamma rays above the surface of Venus and the Earth
International Nuclear Information System (INIS)
Surkov, Yu.A.; Manvelyan, O.S.
1987-01-01
In this article the authors present the results of calculating the flux density of unscattered gamma rays as a function of height above the surfaces of Venus and the Earth. At each height they calculate the areas which will collect a certain fraction of the gamma rays. The authors calculate the spectra of scattered gamma rays, as well as their integrated fluxes at various heights above the surface of Venus. They consider how the atmosphere will affect the recording of gamma rays. Their results enable them to evaluate the optimal conditions for measuring the gamma-ray fields above the surfaces of Venus and the Earth and to determine the area of the planet which can be investigated in this way. These results are also necessary if they are to determine the elemental composition of the rock from the characteristic recorded spectrum of gamma radiation
International Nuclear Information System (INIS)
Seddigi, Z.S.
2004-01-01
We found interesting results regarding some thermodynamical parameters (Delta H, Delta G and Delta S of the MTG Reaction and FTIR Spectra of methanol and dimethylether, using the Hartree-Fock method and Density Functional Theory (DFT) calculations at different computational levels. It is the aim of this paper to highlight these results. The GAUSSIAN 98 program was used to carry out the LCAO-MO-SCF calculations at the following levels: RHF/3-21g, RHF/6-31g and DFT/B3LYP/d95**. Calculations at the restricted Hartree-Fock levels (FHR/3-22 g and RHF/6-31g) were performed since they are expensive as other levels (DFT/B3LYP/d95**. In case of the HF method, working with larger basis set (6-31g) has improved the values slightly, which is as expected. We have noticed that performing calculations at higher levels (DFT/B3LY/D95**) than the Hartree-Fock method does not dramatically improve the situation. Indeed RHF is a reasonable approximation for many single gas phase molecular calculations. HF calculations at relatively small basis sets are adequate. The theoretical vibrational spectra of both methanol and dimethylether were compared with experimental results. (author)
Effect of current density on the anodic behaviour of zircaloy-4 and niobium: a comparative study
International Nuclear Information System (INIS)
Raghunath Reddy, G.; Lavanya, A.; Ch Anjaneyulu
2004-01-01
The kinetics of anodic oxidation of zircaloy-4 and niobium have been studied at current densities ranging from 2 to 14 mA.cm -2 at room temperature in order to investigate the dependence of ionic current density on the field across the oxide film. Thickness of the anodic films were estimated from capacitance data. The formation rate, current efficiency and differential field were found to increase with increase in the ionic current density for both zircaloy-4 and niobium. Plots of the logarithm of formation rate vs. logarithm of the current density are fairly linear. From linear plots of logarithm of ionic current density vs. differential field, and applying the Cabrera-Mott theory, the half-jump distance and the height of the energy barrier are deduced and compared. (author)
Exact probability function for bulk density and current in the asymmetric exclusion process
Depken, Martin; Stinchcombe, Robin
2005-03-01
We examine the asymmetric simple exclusion process with open boundaries, a paradigm of driven diffusive systems, having a nonequilibrium steady-state transition. We provide a full derivation and expanded discussion and digression on results previously reported briefly in M. Depken and R. Stinchcombe, Phys. Rev. Lett. 93, 040602 (2004). In particular we derive an exact form for the joint probability function for the bulk density and current, both for finite systems, and also in the thermodynamic limit. The resulting distribution is non-Gaussian, and while the fluctuations in the current are continuous at the continuous phase transitions, the density fluctuations are discontinuous. The derivations are done by using the standard operator algebraic techniques and by introducing a modified version of the original operator algebra. As a by-product of these considerations we also arrive at a very simple way of calculating the normalization constant appearing in the standard treatment with the operator algebra. Like the partition function in equilibrium systems, this normalization constant is shown to completely characterize the fluctuations, albeit in a very different manner.
High current densities in superconducting films from magnetization
International Nuclear Information System (INIS)
McGuire, T.R.; Gupta, A.; Koren, G.; Gross, R.
1990-01-01
Epitaxial thin films of YBa 2 Cu 3 O 7-x made by laser ablation have the CuO planes parallel to the film surface. In the CuO planes critical currents of J C ∼40 x 10 6 amps/cm 2 are found at 5K in zero field. Multi-layered films with Gd replacing Y each .01μm in thickness have J C nearly 140 x 10 6 amps/cm 2 . This higher value is perhaps due to additional point defects. Perpendicular to the CuO planes magnetization studies indicate strong pinning effects attributed to the CuO planes acting as barriers to flux motion
Directory of Open Access Journals (Sweden)
Sikandar Hayat Khan
2017-01-01
Full Text Available Background. Recent literature in lipidology has identified LDL-fractions to be more atherogenic. In this regard, small density LDL-cholesterol (sdLDLc has been considered to possess more atherogenicity than other LDL-fractions like large buoyant LDL-cholesterol (lbLDLc. Recently, Srisawasdi et al. have developed a method for calculating sdLDLc and lbLDLc based upon a regression equation. Using that in developing world may provide us with a valuable tool for ASCVD risk prediction. Objective. (1 To correlate directly measured and calculated lipid indices with insulin resistance, UACR, glycated hemoglobin, anthropometric indices, and blood pressure. (2 To evaluate these lipid parameters in subjects with or without metabolic syndrome, nephropathy, and hypertension and among various groups based upon glycated hemoglobin results. Design. Cross-sectional study. Place and Duration of Study. From Jan 2016 to 15 April 2017. Subjects and Methods. Finally enrolled subjects (male: 110, female: 122 were evaluated for differences in various lipid parameters, including measured LDL-cholesterol (mLDLc, HDLc and calculated LDL-cholesterol (cLDLc, non-HDLc, sdLDLC, lbLDLC, and their ratio among subjects with or without metabolic syndrome, nephropathy, glycation index, anthropometric indices, and hypertension. Results. Significant but weak correlation was mainly observed between anthropometric indices, insulin resistance, blood pressure, and nephropathy for non-HDLc, sdLDLc, and sdLDLc/lbLDLc. Generally lipid indices were higher among subjects with metabolic syndrome [{sdLDLc: 0.92 + 0.33 versus 0.70 + 0.29 (p 7.0%. Subjects having nephropathy (UACR > 2.4 mg/g had higher concentration of non-HDLc levels in comparison to sdLDLc [{non-HDLc: 3.68 + 0.59 versus 3.36 + 0.43} (p=0.007, {sdLDLc: 0.83 + 0.27 versus 0.75 + 0.35 (p=NS}]. Conclusion. Lipid markers including cLDLc and mLDLc are less associated with traditional ASCVD markers than non-HDLc, sdLDLc, and sd
Calculation of DC Arc Plasma Torch Voltage- Current Characteristics Based on Steebeck Model
International Nuclear Information System (INIS)
Gnedenko, V.G.; Ivanov, A.A.; Pereslavtsev, A.V.; Tresviatsky, S.S.
2006-01-01
The work is devoted to the problem of the determination of plasma torches parameters and power sources parameters (working voltage and current of plasma torch) at the predesigning stage. The sequence of calculation of voltage-current characteristics of DC arc plasma torch is proposed. It is shown that the simple Steenbeck model of arc discharge in cylindrical channel makes it possible to carry out this calculation. The results of the calculation are confirmed by the experiments
Phase dynamics of low critical current density YBCO Josephson junctions
Energy Technology Data Exchange (ETDEWEB)
Massarotti, D., E-mail: dmassarotti@na.infn.it [Dipartimento di Fisica, Università degli Studi di Napoli Federico II, Via Cinthia, 80126 Napoli (Italy); CNR-SPIN UOS Napoli, Complesso Universitario di Monte Sant’Angelo, Via Cinthia, 80126 Napoli (Italy); Stornaiuolo, D. [Dipartimento di Fisica, Università degli Studi di Napoli Federico II, Via Cinthia, 80126 Napoli (Italy); Rotoli, G. [Dipartimento di Ingegneria Industriale e dell’Informazione, Seconda Università di Napoli, Via Roma 29, 81031 Aversa (CE) (Italy); Carillo, F. [Nest, Scuola Normale Superiore, Piazza San Silvestro 12, 56126 Pisa (Italy); Galletti, L. [Dipartimento di Fisica, Università degli Studi di Napoli Federico II, Via Cinthia, 80126 Napoli (Italy); CNR-SPIN UOS Napoli, Complesso Universitario di Monte Sant’Angelo, Via Cinthia, 80126 Napoli (Italy); Longobardi, L. [Dipartimento di Ingegneria Industriale e dell’Informazione, Seconda Università di Napoli, Via Roma 29, 81031 Aversa (CE) (Italy); American Physical Society, 1 Research Road, Ridge, NY 11961 (United States); Beltram, F. [Nest, Scuola Normale Superiore, Piazza San Silvestro 12, 56126 Pisa (Italy); Tafuri, F. [CNR-SPIN UOS Napoli, Complesso Universitario di Monte Sant’Angelo, Via Cinthia, 80126 Napoli (Italy); Dipartimento di Ingegneria Industriale e dell’Informazione, Seconda Università di Napoli, Via Roma 29, 81031 Aversa (CE) (Italy)
2014-08-15
Highlights: • We study the phase dynamics of YBaCuO Josephson junctions using various tools. • We derive information on the dissipation in a wide range of transport parameters. • Dissipation in such devices can be described by a frequency dependent damping model. • The use of different substrates allows us to tune the shell circuit. - Abstract: High critical temperature superconductors (HTS) based devices can have impact in the study of the phase dynamics of Josephson junctions (JJs) thanks to the wide range of junction parameters they offer and to their unconventional properties. Measurements of current–voltage characteristics and of switching current distributions constitute a direct way to classify different regimes of the phase dynamics and of the transport, also in nontrivial case of the moderately damped regime (MDR). MDR is going to be more and more common in JJs with advances in nanopatterning superconductors and synthesizing novel hybrid systems. Distinctive signatures of macroscopic quantum tunneling and of thermal activation in presence of different tunable levels of dissipation have been detected in YBCO grain boundary JJs. Experimental data are supported by Monte Carlo simulations of the phase dynamics, in a wide range of temperatures and dissipation levels. This allows us to quantify dissipation in the MDR and partially reconstruct a phase diagram as guideline for a wide range of moderately damped systems.
Calculation of the local optical density of states in absorbing and gain media
International Nuclear Information System (INIS)
Di Stefano, O; Fina, N; Savasta, S; Girlanda, R; Pieruccini, M
2010-01-01
The local optical density of states plays a key role in a wide range of phenomena. Near to structures displaying optical absorption or gain, the definition of the photonic local density of states needs to be revised. In this case two operative different definitions can be adopted to characterize photonic structures. The first (ρ A (r, ω)) describes the light intensity at a point r when the material system is illuminated isotropically and corresponds to what can be measured by a near-field microscope. The second (ρ B (r, ω)) gives a measure of vacuum fluctuations and coincides with ρ A (r, ω) in systems with real susceptibility. Scattering calculations in the presence of dielectric and metallic nanostructures show that these two definitions can give rather different results, the difference being proportional to the thermal emission power of the photonic structure. We present a detailed derivation of this result and numerical calculations for nanostructures displaying optical gain. In the presence of amplifying media, ρ B (r, ω) displays regions with negative photon densities, thus failing in describing a power signal. In contrast, ρ A (r, ω), positive definite, properly describes the near-field optical properties of these structures.
Hou, Ling; Li, Wei-Dong; Wang, Fangwei; Eriksson, Olle; Wang, Bao-Tian
2017-12-01
We present a systematic investigation of the structural, magnetic, electronic, mechanical, and thermodynamic properties of CmO2 with the local density approximation (LDA)+U and the generalized gradient approximation (GGA)+U approaches. The strong Coulomb repulsion and the spin-orbit coupling (SOC) effects on the lattice structures, electronic density of states, and band gaps are carefully studied, and compared with other A O2 (A =U , Np, Pu, and Am). The ferromagnetic configuration with half-metallic character is predicted to be energetically stable while a charge-transfer semiconductor is predicted for the antiferromagnetic configuration. The elastic constants and phonon spectra show that the fluorite structure is mechanically and dynamically stable. Based on the first-principles phonon density of states, the lattice vibrational energy is calculated using the quasiharmonic approximation. Then, the Gibbs free energy, thermal expansion coefficient, specific heat, and entropy are obtained and compared with experimental data. The mode Grüneisen parameters are presented to analyze the anharmonic properties. The Slack relation is applied to obtain the lattice thermal conductivity in temperature range of 300-1600 K. The phonon group velocities are also calculated to investigate the heat transfer. For all these properties, if available, we compare the results of CmO2 with other A O2 .
Han, Jijun; Yang, Deqiang; Sun, Houjun; Xin, Sherman Xuegang
2017-01-01
Inverse method is inherently suitable for calculating the distribution of source current density related with an irregularly structured electromagnetic target field. However, the present form of inverse method cannot calculate complex field-tissue interactions. A novel hybrid inverse/finite-difference time domain (FDTD) method that can calculate the complex field-tissue interactions for the inverse design of source current density related with an irregularly structured electromagnetic target field is proposed. A Huygens' equivalent surface is established as a bridge to combine the inverse and FDTD method. Distribution of the radiofrequency (RF) magnetic field on the Huygens' equivalent surface is obtained using the FDTD method by considering the complex field-tissue interactions within the human body model. The obtained magnetic field distributed on the Huygens' equivalent surface is regarded as the next target. The current density on the designated source surface is derived using the inverse method. The homogeneity of target magnetic field and specific energy absorption rate are calculated to verify the proposed method.
IMPACT OF A REALISTIC DENSITY STRATIFICATION ON A SIMPLE SOLAR DYNAMO CALCULATION
Energy Technology Data Exchange (ETDEWEB)
Cardoso, Elisa; Lopes, Ilidio, E-mail: ilidio.lopes@ist.utl.pt [Centro Multidisciplinar de Astrofisica, Instituto Superior Tecnico, Av. Rovisco Pais, 1049-001 Lisboa (Portugal)
2012-09-20
In our Sun, the magnetic cycle is driven by the dynamo action occurring inside the convection zone, beneath the surface. Rotation couples with plasma turbulent motions to produce organized magnetic fields that erupt at the surface and undergo relatively regular cycles of polarity reversal. Among others, the axisymmetric dynamo models have been proved to be a quite useful tool to understand the dynamical processes responsible for the evolution of the solar magnetic cycle and the formation of the sunspots. Here, we discuss the role played by the radial density stratification on the critical layers of the Sun on the solar dynamo. The current view is that a polytropic description of the density stratification from beneath the tachocline region up to the Sun's surface is sufficient for the current precision of axisymmetric dynamo models. In this work, by using an up-to-date density profile obtained from a standard solar model, which is itself consistent with helioseismic data, we show that the detailed peculiarities of the density in critical regions of the Sun's interior, such as the tachocline, the base of the convection zone, the layers of partial ionization of hydrogen and helium, and the super-adiabatic layer, play a non-negligible role on the evolution of the solar magnetic cycle. Furthermore, we found that the chemical composition of the solar model plays a minor role in the formation and evolution of the solar magnetic cycle.
IMPACT OF A REALISTIC DENSITY STRATIFICATION ON A SIMPLE SOLAR DYNAMO CALCULATION
International Nuclear Information System (INIS)
Cardoso, Elisa; Lopes, Ilídio
2012-01-01
In our Sun, the magnetic cycle is driven by the dynamo action occurring inside the convection zone, beneath the surface. Rotation couples with plasma turbulent motions to produce organized magnetic fields that erupt at the surface and undergo relatively regular cycles of polarity reversal. Among others, the axisymmetric dynamo models have been proved to be a quite useful tool to understand the dynamical processes responsible for the evolution of the solar magnetic cycle and the formation of the sunspots. Here, we discuss the role played by the radial density stratification on the critical layers of the Sun on the solar dynamo. The current view is that a polytropic description of the density stratification from beneath the tachocline region up to the Sun's surface is sufficient for the current precision of axisymmetric dynamo models. In this work, by using an up-to-date density profile obtained from a standard solar model, which is itself consistent with helioseismic data, we show that the detailed peculiarities of the density in critical regions of the Sun's interior, such as the tachocline, the base of the convection zone, the layers of partial ionization of hydrogen and helium, and the super-adiabatic layer, play a non-negligible role on the evolution of the solar magnetic cycle. Furthermore, we found that the chemical composition of the solar model plays a minor role in the formation and evolution of the solar magnetic cycle.
Motamarri, Phani; Gavini, Vikram
2018-04-01
We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of a material point x . These configurational forces that result from the inner variations of the Kohn-Sham energy functional provide a unified framework to compute atomic forces as well as stress tensor for geometry optimization. Importantly, owing to the variational nature of the formulation, these configurational forces inherently account for the Pulay corrections. The formulation presented in this work treats both pseudopotential and all-electron calculations in a single framework, and employs a local variational real-space formulation of Kohn-Sham density functional theory (DFT) expressed in terms of the nonorthogonal wave functions that is amenable to reduced-order scaling techniques. We demonstrate the accuracy and performance of the proposed configurational force approach on benchmark all-electron and pseudopotential calculations conducted using higher-order finite-element discretization. To this end, we examine the rates of convergence of the finite-element discretization in the computed forces and stresses for various materials systems, and, further, verify the accuracy from finite differencing the energy. Wherever applicable, we also compare the forces and stresses with those obtained from Kohn-Sham DFT calculations employing plane-wave basis (pseudopotential calculations) and Gaussian basis (all-electron calculations). Finally, we verify the accuracy of the forces on large materials systems involving a metallic aluminum nanocluster containing 666 atoms and an alkane chain containing 902 atoms, where the Kohn-Sham electronic ground state is computed using a reduced-order scaling subspace projection technique [P. Motamarri and V. Gavini, Phys. Rev. B 90, 115127 (2014), 10.1103/PhysRevB.90.115127].
Barr, Jordan A.; Lin, Fang-Yin; Ashton, Michael; Hennig, Richard G.; Sinnott, Susan B.
2018-02-01
High-throughput density functional theory calculations are conducted to search through 1572 A B O3 compounds to find a potential replacement material for lead zirconate titanate (PZT) that exhibits the same excellent piezoelectric properties as PZT and lacks both its use of the toxic element lead (Pb) and the formation of secondary alloy phases with platinum (Pt) electrodes. The first screening criterion employed a search through the Materials Project database to find A -B combinations that do not form ternary compounds with Pt. The second screening criterion aimed to eliminate potential candidates through first-principles calculations of their electronic structure, in which compounds with a band gap of 0.25 eV or higher were retained. Third, thermodynamic stability calculations were used to compare the candidates in a Pt environment to compounds already calculated to be stable within the Materials Project. Formation energies below or equal to 100 meV/atom were considered to be thermodynamically stable. The fourth screening criterion employed lattice misfit to identify those candidate perovskites that have low misfit with the Pt electrode and high misfit of potential secondary phases that can be formed when Pt alloys with the different A and B components. To aid in the final analysis, dynamic stability calculations were used to determine those perovskites that have dynamic instabilities that favor the ferroelectric distortion. Analysis of the data finds three perovskites warranting further investigation: CsNb O3 , RbNb O3 , and CsTa O3 .
Optical rotation calculated with time-dependent density functional theory: the OR45 benchmark.
Srebro, Monika; Govind, Niranjan; de Jong, Wibe A; Autschbach, Jochen
2011-10-13
Time-dependent density functional theory (TDDFT) computations are performed for 42 organic molecules and three transition metal complexes, with experimental molar optical rotations ranging from 2 to 2 × 10(4) deg cm(2) dmol(-1). The performances of the global hybrid functionals B3LYP, PBE0, and BHLYP, and of the range-separated functionals CAM-B3LYP and LC-PBE0 (the latter being fully long-range corrected), are investigated. The performance of different basis sets is studied. When compared to liquid-phase experimental data, the range-separated functionals do, on average, not perform better than B3LYP and PBE0. Median relative deviations between calculations and experiment range from 25 to 29%. A basis set recently proposed for optical rotation calculations (LPol-ds) on average does not give improved results compared to aug-cc-pVDZ in TDDFT calculations with B3LYP. Individual cases are discussed in some detail, among them norbornenone for which the LC-PBE0 functional produced an optical rotation that is close to available data from coupled-cluster calculations, but significantly smaller in magnitude than the liquid-phase experimental value. Range-separated functionals and BHLYP perform well for helicenes and helicene derivatives. Metal complexes pose a challenge to first-principles calculations of optical rotation.
Self-interaction corrected density functional calculations of molecular Rydberg states
International Nuclear Information System (INIS)
Gudmundsdóttir, Hildur; Zhang, Yao; Weber, Peter M.; Jónsson, Hannes
2013-01-01
A method is presented for calculating the wave function and energy of Rydberg excited states of molecules. A good estimate of the Rydberg state orbital is obtained using ground state density functional theory including Perdew-Zunger self-interaction correction and an optimized effective potential. The total energy of the excited molecule is obtained using the Delta Self-Consistent Field method where an electron is removed from the highest occupied orbital and placed in the Rydberg orbital. Results are presented for the first few Rydberg states of NH 3 , H 2 O, H 2 CO, C 2 H 4 , and N(CH 3 ) 3 . The mean absolute error in the energy of the 33 molecular Rydberg states presented here is 0.18 eV. The orbitals are represented on a real space grid, avoiding the dependence on diffuse atomic basis sets. As in standard density functional theory calculations, the computational effort scales as NM 2 where N is the number of orbitals and M is the number of grid points included in the calculation. Due to the slow scaling of the computational effort with system size and the high level of parallelism in the real space grid approach, the method presented here makes it possible to estimate Rydberg electron binding energy in large molecules
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.
Globally optimal superconducting magnets part I: minimum stored energy (MSE) current density map.
Tieng, Quang M; Vegh, Viktor; Brereton, Ian M
2009-01-01
An optimal current density map is crucial in magnet design to provide the initial values within search spaces in an optimization process for determining the final coil arrangement of the magnet. A strategy for obtaining globally optimal current density maps for the purpose of designing magnets with coaxial cylindrical coils in which the stored energy is minimized within a constrained domain is outlined. The current density maps obtained utilising the proposed method suggests that peak current densities occur around the perimeter of the magnet domain, where the adjacent peaks have alternating current directions for the most compact designs. As the dimensions of the domain are increased, the current density maps yield traditional magnet designs of positive current alone. These unique current density maps are obtained by minimizing the stored magnetic energy cost function and therefore suggest magnet coil designs of minimal system energy. Current density maps are provided for a number of different domain arrangements to illustrate the flexibility of the method and the quality of the achievable designs.
International Nuclear Information System (INIS)
Garg, S.B.
1991-01-01
A detailed investigation is carried out to determine the effect of different level density prescriptions on the computed neutron nuclear data of Ni-58 in the energy range 5-25 MeV. Calculations are performed in the framework of the multistep Hauser-Feshbach statistical theory including the Kalbach exciton model and Brink-Axel giant dipole resonance model for radiative capture. Level density prescriptions considered in this investigation are based on the original Gilbert-Cameron, improved Gilbert-Cameron, backshifted Fermi-gas and the Ignatyuk, et al. approaches. The effect of these prescriptions is discussed, with special reference to (n,p), (n,2n), (n,alpha) and total particle-production cross sections. (author). 17 refs, 8 figs
Kuhn, J.; Kesler, O.
2015-03-01
For the second part of a two part publication, coking thresholds with respect to molar steam:carbon ratio (SC) and current density in nickel-based solid oxide fuel cells were determined. Anode-supported button cell samples were exposed to 2-component and 5-component gas mixtures with 1 ≤ SC ≤ 2 and zero fuel utilization for 10 h, followed by measurement of the resulting carbon mass. The effect of current density was explored by measuring carbon mass under conditions known to be prone to coking while increasing the current density until the cell was carbon-free. The SC coking thresholds were measured to be ∼1.04 and ∼1.18 at 600 and 700 °C, respectively. Current density experiments validated the thresholds measured with respect to fuel utilization and steam:carbon ratio. Coking thresholds at 600 °C could be predicted with thermodynamic equilibrium calculations when the Gibbs free energy of carbon was appropriately modified. Here, the Gibbs free energy of carbon on nickel-based anode support cermets was measured to be -6.91 ± 0.08 kJ mol-1. The results of this two part publication show that thermodynamic equilibrium calculations with appropriate modification to the Gibbs free energy of solid-phase carbon can be used to predict coking thresholds on nickel-based anodes at 600-700 °C.
Quantum density fluctuations in liquid neon from linearized path-integral calculations
International Nuclear Information System (INIS)
Poulsen, Jens Aage; Scheers, Johan; Nyman, Gunnar; Rossky, Peter J.
2007-01-01
The Feynman-Kleinert linearized path-integral [J. A. Poulsen et al., J. Chem. Phys. 119, 12179 (2003)] representation of quantum correlation functions is applied to compute the spectrum of density fluctuations for liquid neon at T=27.6 K, p=1.4 bar, and Q vector 1.55 Aa -1 . The calculated spectrum as well as the kinetic energy of the liquid are in excellent agreement with the experiment of Cunsolo et al. [Phys. Rev. B 67, 024507 (2003)
International Nuclear Information System (INIS)
Quijada, M.; Borisov, A.G.; Muino, R.D.
2008-01-01
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.)
Origin of the 20-electron structure of Mg3 MnH7 : Density functional calculations
Gupta, M.; Singh, D. J.; Gupta, R.
2005-03-01
The electronic structure and stability of the 20-electron complex hydride, Mg3MnH7 is studied using density functional calculations. The heat of formation is larger in magnitude than that of MgH2 . The deviation from the 18-electron rule is explained by the predominantly ionic character of the band structure and a large crystal-field splitting of the Mn d bands. In particular, each H provides one deep band accomodating two electrons, while the Mn t2g bands hold an additional six electrons per formula unit.
International Nuclear Information System (INIS)
Singh, Vishal; Modi, Swati; Arumugam, P.
2017-01-01
Recent advancements in accelerator technology and polarized beams have created opportunities to study oriented collisions of deformed targets. We extend the Glauber model to calculate the interaction cross section for a spherical projectile and a deformed target at different orientation angles of the target. It has been found that the observed reaction cross sections of various systems at high energies can be reproduced with this model. We have used the relativistic mean field (RMF) theory to find the density distribution of nucleons in the projectile and target which are utilised in the Glauber model. We present the variation of interaction cross section of target and projectile with the orientation of deformed target
Lattice dynamics calculations based on density-functional perturbation theory in real space
Shang, Honghui; Carbogno, Christian; Rinke, Patrick; Scheffler, Matthias
2017-06-01
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered orbitals as basis functions is demonstrated exemplarily for the all-electron Fritz Haber Institute ab initio molecular simulations (FHI-aims) package. The convergence of the calculations with respect to numerical parameters is carefully investigated and a systematic comparison with finite-difference approaches is performed both for finite (molecules) and extended (periodic) systems. Finally, the scaling tests and scalability tests on massively parallel computer systems demonstrate the computational efficiency.
A 2D Electron Density and Plasma Current Density Diagnostic for Opening Switches
2006-02-01
x, y)) can be recovered by taking the inverse transform of C(f - f,, y), and calculating the inverse tangent of the ratio of its real and imaginary...parts, 27rfox + (x,y) = tan-1 [Re(IT)/Im(IT)], (7) where IT represents the inverse transform of C(f - fo, y). There are a number of options available...notch filtering around f, before the inverse transform is taken. However, since frequency space is discrete due to the discrete nature of the FFT, we
Calculation of gamma-ray flux density above the Venus and Earth surfaces
International Nuclear Information System (INIS)
Surkov, Yu.A.; Manvelyan, O.S.
1987-01-01
Calculational results of dependence of flux density of nonscattered gamma-quanta on the height above the Venus and Earth planet surfaces are presented in the paper. Areas, where a certain part of gamma quanta is accumulated, are calaculted for each height. Spectra of scattered gamma quanta and their integral fluxes at different heights above the Venera planet surface are calculated. Effect of the atmosphere on gamma radiation recorded is considered. The results obtained allow to estimate optimal conditions for measuring gamma-fields above the Venus and Earth planet surfaces, to determine the area of the planet surface investigated. They are also necessary to determine the elementary composition of the rock according to the characteristic gamma radiation spectrum recorded
Infrared spectroscopy and density functional calculations on titanium-dinitrogen complexes
Yoo, Hae-Wook; Choi, Changhyeok; Cho, Soo Gyeong; Jung, Yousung; Choi, Myong Yong
2018-04-01
Titanium-nitrogen complexes were generated by laser ablated titanium (Ti) atoms and N2 gas molecules in this study. These complexes were isolated on the pre-deposited solid Ar matrix on the pre-cooled KBr window (T ∼ 5.4 K), allowing infrared spectra to be measured. Laser ablation experiments with 15N2 isotope provided distinct isotopic shifts in the infrared spectra that strongly implicated the formation of titanium-nitrogen complexes, Ti(NN)x. Density functional theory (DFT) calculations were employed to investigate the molecular structures, electronic ground state, relative energies, and IR frequencies of the anticipated Ti(NN)x complexes. Based on laser ablation experiments and DFT calculations, we were able to assign multiple Ti(NN)x (x = 1-6) species. Particularly, Ti(NN)5 and Ti(NN)6, which have high nitrogen content, may serve as good precursors in preparing polynitrogens.
Wallyn, P.; Mahoney, W. A.; Durouchoux, Ph.; Chapuis, C.
1996-01-01
We calculate the intensities of the positronium de-excitation lines for two processes: (1) the radiative combination of free thermal electrons and positrons for transitions with principal quantum number n less than 20, and (2) charge exchange between free positrons and hydrogen and helium atoms, restricting our evaluation to the Lyman-alpha line. We consider a low-density medium modeled by the case A assumption of Baker & Menzel and use the "nL method" of Pengelly to calculate the absolute intensities. We also evaluate the positronium fine and hyperfine intensities and show that these transitions are in all cases much weaker than positronium de-excitation lines in the same wavelength range. We also extrapolate our positronium de-excitation intensities to the submillimeter, millimeter, and centimeter wavelengths. Our results favor the search of infrared transitions of positronium lines for point sources when the visual extinction A, is greater than approx. 5.
Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines
International Nuclear Information System (INIS)
Jia, Weile; Fu, Jiyun; Cao, Zongyan; Wang, Long; Chi, Xuebin; Gao, Weiguo; Wang, Lin-Wang
2013-01-01
Plane wave pseudopotential (PWP) density functional theory (DFT) calculation is the most widely used method for material simulations, but its absolute speed stagnated due to the inability to use large scale CPU based computers. By a drastic redesign of the algorithm, and moving all the major computation parts into GPU, we have reached a speed of 12 s per molecular dynamics (MD) step for a 512 atom system using 256 GPU cards. This is about 20 times faster than the CPU version of the code regardless of the number of CPU cores used. Our tests and analysis on different GPU platforms and configurations shed lights on the optimal GPU deployments for PWP-DFT calculations. An 1800 step MD simulation is used to study the liquid phase properties of GaInP
A massively-parallel electronic-structure calculations based on real-space density functional theory
International Nuclear Information System (INIS)
Iwata, Jun-Ichi; Takahashi, Daisuke; Oshiyama, Atsushi; Boku, Taisuke; Shiraishi, Kenji; Okada, Susumu; Yabana, Kazuhiro
2010-01-01
Based on the real-space finite-difference method, we have developed a first-principles density functional program that efficiently performs large-scale calculations on massively-parallel computers. In addition to efficient parallel implementation, we also implemented several computational improvements, substantially reducing the computational costs of O(N 3 ) operations such as the Gram-Schmidt procedure and subspace diagonalization. Using the program on a massively-parallel computer cluster with a theoretical peak performance of several TFLOPS, we perform electronic-structure calculations for a system consisting of over 10,000 Si atoms, and obtain a self-consistent electronic-structure in a few hundred hours. We analyze in detail the costs of the program in terms of computation and of inter-node communications to clarify the efficiency, the applicability, and the possibility for further improvements.
Sr_2SmNbO_6 perovskite: Synthesis, characterization and density functional theory calculations
International Nuclear Information System (INIS)
Dutta, Alo; Mukhopadhyay, P.K.; Sinha, T.P.; Shannigrahi, Santiranjan; Himanshu, A.K.; Sen, Pintu; Bandyopadhyay, S.K.
2016-01-01
The density functional theory (DFT) under the generalized gradient approximation (GGA) has been used to investigate the electronic structure of double perovskite oxide Sr_2SmNbO_6 synthesized by the solid-state reaction technique. The Rietveld refinement of the X-ray diffraction pattern of the sample shows the monoclinic P2_1/n phase at room temperature. The X-ray photoemission spectrum (XPS) of the material is collected in the energy window of 0–1200 eV. The chemical shift of the constituent elements calculated from the core level XPS spectra is used to analyze the covalency between the O anion and Sm/Nb cations. The valence band (VB) XPS spectrum is compared with the calculated VB spectrum using partial density of states in a standard way. The Raman spectrum is employed to investigate the phonon modes of the material in the monoclinic phase. Lorentzian lines are used to fit the experimental Raman spectrum, which present 24 phonon modes corresponding to the stretching and banding of NbO_6/SmO_6 octahedra and translational motion of Sr along the Sr−O bond. The discrepancy between the measured and calculated band gap values has been removed by applying modified Becke-Johnson (mBJ) potential in the DFT calculations. The experimental optical band gap obtained from the UV–visible reflectance spectrum is found to be 3.42 eV, which is well matched with the DFT calculated value of 3.2 eV, and suggests the semiconducting nature of the material. The real (ε′) and imaginary (ε″) parts of the optical dielectric constant as a function of energy along the x-, y- and z-polarization directions using mBJ potential are calculated. The collective vibrational modes of the atoms, the Born effective charge of the ions and their effect on the static dielectric constant of the material are studied using DFT. The calculated value of static dielectric constant for SSN is found to be 41.3. - Highlights: • Electronic structure and dynamical properties of Sr_2SmNbO_6 (SSN
Numerical prediction of a dip effect in the critical current density
International Nuclear Information System (INIS)
Al Khawaja, U.; Benkraouda, M.; Obaidat, I.M.
2007-01-01
We have conducted extensive series of molecular dynamic simulations on the properties of the critical current density in systems with periodic square arrays of pinning sites. The density of the pinning sites was kept fixed while the density of vortices, pinning strength, and temperature were varied several times. At zero temperature, we have observed a substantial dip in the critical current density that occurs only at a fixed value of the vortex density and for specific values of pinning strength. We have found that the occurrence of the dip depends mainly on the initial positions of the vortices with respect to the positions of the pinning sites. At the dip, we have found that the interstitial vortices form moving channels leading to the observed drop in the critical current density
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.
Microstructural factors influencing critical-current densities of high-temperature superconductors
International Nuclear Information System (INIS)
Suenaga, M.
1992-01-01
Microstructural defects are the primary determining factors for the values of critical current densities in superconductors. A review is made to assess, (1) what would be the maximum achievable critical-current density in the oxide superconductors if nearly ideal pinning sites were introduced? and (2) what types of pinning defects are currently introduced in these superconductors and how effective are these in pinning the vortices? Only the case where the applied field is parallel to the c-axis is considered here
Measurement of the absolute tunneling current density in field emission from tungsten(110)
International Nuclear Information System (INIS)
Ehrlich, C.D.; Plummer, E.W.
1978-01-01
The phenomenon of quantum-mechanical tunneling of an electron through a barrier in the potential energy has been well established in a variety of experiments. The quantity which is usually measured in these experiments is the rate of change of tunneling current and not the absolute current density. This paper reports on a direct measurement of the tunneling current density, which is found to be in good agreement with free-electron theory for W
ten Haken, Bernard; Godeke, A.; ten Kate, Herman H.J.
1994-01-01
A simple model is presented that can describe the electro-mechanical state of a multifilamentary wire. An elastic cylinder model is used to derive the strain state analytically. Axial and transverse forces came a position dependent critical current density in the wire. The integral critical current
Blue functions: probability and current density propagators in non-relativistic quantum mechanics
International Nuclear Information System (INIS)
Withers, L P Jr
2011-01-01
Like a Green function to propagate a particle's wavefunction in time, a Blue function is introduced to propagate the particle's probability and current density. Accordingly, the complete Blue function has four components. They are constructed from path integrals involving a quantity like the action that we call the motion. The Blue function acts on the displaced probability density as the kernel of an integral operator. As a result, we find that the Wigner density occurs as an expression for physical propagation. We also show that, in quantum mechanics, the displaced current density is conserved bilocally (in two places at one time), as expressed by a generalized continuity equation. (paper)
Fragment approach to constrained density functional theory calculations using Daubechies wavelets
International Nuclear Information System (INIS)
Ratcliff, Laura E.; Genovese, Luigi; Mohr, Stephan; Deutsch, Thierry
2015-01-01
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
International Nuclear Information System (INIS)
Chalons, G.
2010-07-01
This thesis focuses on the evaluation of supersymmetric radiative corrections for processes involved in the calculation of the relic density of dark matter, in the MSSM (Minimal Supersymmetric Standard Model) and the standard cosmological scenario, as well as the impact of the choice renormalisation scheme in the neutralino/chargino sector based on the measure of three physical masses. This study has been carried out with the help of an automatic program dedicated the the computation of physical observables at one-loop in the MSSM, called SloopS. For the relic density calculation we investigated scenarios where the most studied dark matter candidate, the neutralino, annihilates into gauge boson pair. We covered cases where its mass was of the order of hundreds of GeV to 2 TeV. The full set of electroweak and strong corrections has been taken into account, involved in sub-leading channels with quarks. In the case of very heavy neutralinos, two important effects were outlined: the Sommerfeld enhancement due to massive gauge bosons and maybe even more important some corrections of Sudakov type. (authors)
Accurate density-functional calculations on large systems: Fullerenes and magnetic clusters
International Nuclear Information System (INIS)
Dunlap, B.I.
1996-01-01
Efforts to accurately compute all-electron density-functional energies for large molecules and clusters using Gaussian basis sets will be reviewed. The foundation of this effort, variational fitting, will be described and followed by three applications of the method. The first application concerns fullerenes. When first discovered, C 60 is quite unstable relative to the higher fullerenes. In addition, to raising questions about the relative abundance of the various fullerenes, this work conflicted with the then state-of-the art density-funcitonal calculations on crystalline graphite. Now high accuracy molecular and band structure calculations are in fairly good agreement. Second, we have used these methods to design transition metal clusters having the highest magnetic moment by maximizing the symmetry-required degeneracy of the one-electron orbitals. Most recently, we have developed accurate, variational generalized-gradient approximation (GGA) forces for use in geometry optimization of clusters and in molecular-dynamics simulations of friction. The GGA optimized geometries of a number of large clusters will be given
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.
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
Density functional studies: First principles and semiempirical calculations of clusters and surfaces
International Nuclear Information System (INIS)
Sinnott, S.B.
1993-01-01
In the research presented here, various theoretical electronic structure techniques are utilized to analyze widely different systems from silicon clusters to transition metal solids and surfaces. For the silicon clusters, first principles density functional methods are used to investigate Si N for N = 2-8. The goal is to understand the different types of bonding that can occur in such small clusters where the coordination of the atoms differs substantially from that of the stable bulk tetrahedral bonding. Such uncoordinated structures can provide a good test of more approximate theories that can be used eventually to model silicon surfaces, of obvious technological importance. For the transition metal systems, non-self-consistent electronic structure methods are used to provide an understanding of the driving force for surface relaxations. An in-depth analysis of the results is presented and the physical basis of surface relaxation within the theory is discussed. In addition, the limitations inherent in calculations of metal surface relaxation are addressed. Finally, in an effort to increase understanding of approximate methods, a novel non-self-consistent density functional electronic structure method is developed that is ∼1000 times faster computationally than more sophisticated methods. This new method is tested for a variety of systems including diatomics, mixed clusters, surfaces and bulk lattices. The strengths and weaknesses of the new theory are discussed in detail, leading to greater understanding of non-self-consistent density functional theories as a whole
Energy Technology Data Exchange (ETDEWEB)
Martinez-Burdalo, M; Sanchis, A; Martin, A; Villar, R [Consejo Superior de Investigaciones Cientificas (CSIC), Instituto de Fisica Aplicada, C/Serrano 144, 28006 Madrid (Spain)], E-mail: mercedes@iec.csic.es
2010-02-21
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.
International Nuclear Information System (INIS)
Martinez-Burdalo, M; Sanchis, A; Martin, A; Villar, R
2010-01-01
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.
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.
International Nuclear Information System (INIS)
Adi, Wisnu Ari; Sukirman, Engkir; Winatapura, Didin S.
2000-01-01
Technique of critical current density measurement (Jc) of HTc bulk ceramic superconductor has been performed by using linear extrapolation with four-point probes method. The measurement of critical current density HTc bulk ceramic superconductor usually causes damage in contact resistance. In order to decrease this damage factor, we introduce extrapolation method. The extrapolating data show that the critical current density Jc for YBCO (123) and BSCCO (2212) at 77 K are 10,85(6) Amp.cm - 2 and 14,46(6) Amp.cm - 2, respectively. This technique is easier, simpler, and the use of the current flow is low, so it will not damage the contact resistance of the sample. We expect that the method can give a better solution for bulk superconductor application. Key words. : superconductor, critical temperature, and critical current density
The actual current density of gas-evolving electrodes—Notes on the bubble coverage
International Nuclear Information System (INIS)
Vogt, H.
2012-01-01
All investigations of electrochemical reactors with gas-evolving electrodes must take account of the fact that the actual current density controlling cell operation commonly differs substantially from the nominal current density used for practical purposes. Both quantities are interrelated by the fractional bubble coverage. This parameter is shown to be affected by a large number of operational quantities. However, available relationships of the bubble coverage take account only of the nominal current density. A further essential insufficiency is their inconsistency with reality for very large values of the bubble coverage being of relevance for operation conditions leading to anode effects. An improved relationship applicable to the total range is proposed.
Breaking the current density threshold in spin-orbit-torque magnetic random access memory
Zhang, Yin; Yuan, H. Y.; Wang, X. S.; Wang, X. R.
2018-04-01
Spin-orbit-torque magnetic random access memory (SOT-MRAM) is a promising technology for the next generation of data storage devices. The main bottleneck of this technology is the high reversal current density threshold. This outstanding problem is now solved by a new strategy in which the magnitude of the driven current density is fixed while the current direction varies with time. The theoretical limit of minimal reversal current density is only a fraction (the Gilbert damping coefficient) of the threshold current density of the conventional strategy. The Euler-Lagrange equation for the fastest magnetization reversal path and the optimal current pulse is derived for an arbitrary magnetic cell and arbitrary spin-orbit torque. The theoretical limit of minimal reversal current density and current density for a GHz switching rate of the new reversal strategy for CoFeB/Ta SOT-MRAMs are, respectively, of the order of 105 A/cm 2 and 106 A/cm 2 far below 107 A/cm 2 and 108 A/cm 2 in the conventional strategy. Furthermore, no external magnetic field is needed for a deterministic reversal in the new strategy.
Balasubramanian, Sridhar; Zhong, Qiang
2018-05-01
Gravity currents modify their flow characteristics by entraining ambient fluid, which depends on a variety of governing parameters such as the initial density, Δρ, the total initial height of the fluid, H, and the slope of the terrain, α, from where it is released. It is imperative to study the entrainment dynamics of a gravity current in order to have a clear understanding of mixing transitions that govern the flow physics, the velocity mixing layer thickness, δu, and the density mixing layer thickness, δρ. Experiments were conducted in a lock-exchange facility in which the dense fluid was separated from the ambient lighter fluid using a gate. As the gate is released instantaneously, an energy conserving gravity current is formed, for which the only governing parameter is the Reynolds number defined as R e =U/h ν , where U is the front velocity of the gravity current and h is the height of the current. In our study, the bulk Richardson number (inverse of Froude number, Fr), Rib = g/'H Ub2 = 1, takes a constant value for all the experiments, with Ub being the bulk velocity of the current defined as Ub = √{g'H }. Simultaneous particle image velocimetry and planar laser induced fluorescence measurement techniques are employed to get the velocity and density statistics. Using the buoyancy conservation equation, a new flux-based method was formulated for calculating the entrainment coefficient, EF, near the front and head of the propagating gravity current for a Reynolds number range of Re ≈ 485-12 270 used in our experiments. At the head of the current, the results show a mixing transition at Re ≈ 2700 that is attributed to the flow transitioning from weak Holmboe waves to Kelvin-Helmholtz instabilities, in the form of Kelvin-Helmholtz vortex rolls. Following this mixing transition, the entrainment coefficient continued to increase with increasing Reynolds number owing to the occurrence of three-dimensional Kelvin-Helmholtz billows that promote further
Critical temperature gradient and critical current density in thin films of a type I superconductor
Energy Technology Data Exchange (ETDEWEB)
Heubener, R P
1968-12-16
Measurements of the critical temperature gradient and the critical current density in superconducting lead films in a transverse magnetic field indicate that the critical current flows predominantly along the surface of the films and that the critical surface currents contribute only very little to the Lorentz force on a fluxoid.
Calculations with the quasirelativistic local-spin-density-functional theory for high-Z atoms
International Nuclear Information System (INIS)
Guo, Y.; Whitehead, M.A.
1988-01-01
The generalized-exchange local-spin-density-functional theory (LSD-GX) with relativistic corrections of the mass velocity and Darwin terms has been used to calculate statistical total energies for the neutral atoms, the positive ions, and the negative ions for high-Z elements. The effect of the correlation and relaxation correction on the statistical total energy is discussed. Comparing the calculated results for the ionization potentials and electron affinities for the atoms (atomic number Z from 37 to 56 and 72 to 80) with experiment, shows that for the atoms rubidium to barium both the LSD-GX and the quasirelativistic LSD-GX, with self-interaction correction, Gopinathan, Whitehead, and Bogdanovic's Fermi-hole parameters [Phys. Rev. A 14, 1 (1976)], and Vosko, Wilk, and Nusair's correlation correction [Can. J. Phys. 58, 1200 (1980)], are very good methods for calculating ionization potentials and electron affinities. For the atoms hafnium to mercury the relativistic effect has to be considered
Weck, Philippe F; Kim, Eunja; Wang, Yifeng; Kruichak, Jessica N; Mills, Melissa M; Matteo, Edward N; Pellenq, Roland J-M
2017-08-01
Molecular structures of kerogen control hydrocarbon production in unconventional reservoirs. Significant progress has been made in developing model representations of various kerogen structures. These models have been widely used for the prediction of gas adsorption and migration in shale matrix. However, using density functional perturbation theory (DFPT) calculations and vibrational spectroscopic measurements, we here show that a large gap may still remain between the existing model representations and actual kerogen structures, therefore calling for new model development. Using DFPT, we calculated Fourier transform infrared (FTIR) spectra for six most widely used kerogen structure models. The computed spectra were then systematically compared to the FTIR absorption spectra collected for kerogen samples isolated from Mancos, Woodford and Marcellus formations representing a wide range of kerogen origin and maturation conditions. Limited agreement between the model predictions and the measurements highlights that the existing kerogen models may still miss some key features in structural representation. A combination of DFPT calculations with spectroscopic measurements may provide a useful diagnostic tool for assessing the adequacy of a proposed structural model as well as for future model development. This approach may eventually help develop comprehensive infrared (IR)-fingerprints for tracing kerogen evolution.
International Nuclear Information System (INIS)
Oosten, A.B. van; Geertsma, W.
1985-01-01
In order to study density of states (DOS) effects on the resistivity of liquid metals and alloys we derive a set of integral equations for these quantities so that this set satisfies the generalized optical theorem. The DOS is calculated up to second order in the scattering potential using renormalized propagators. The theory is applicable to weak scattering systems, for example, alkali and alkaline earth metals and, for example, to Li-Pb alloys for compositions where the mean free path is much larger that the average interatomic distance. From our numerical results we conclude that the Ziman equation for the resistivity should be multiplied by g 2 =N 2 (Esub(F))/N 2 sub(O)(Esub(F)) where N(Esub(F)) is the DOS at the Fermi level as calculated in our model and Nsub(O)(Esub(F)) is the free electron DOS. This solves the long standing problem of whether or not one should correct the Ziman equation by an effective mass correction. Our model is only valid for alloys consisting of atoms with a small difference in electronegativity. This is clearly shown in the results for the liquid Li-Pb system. Some of the existing resistivity theories for weak and intermediate scattering are examined in the light of our calculations. (author)
Calculation of the self-consistent current distribution and coupling of an RF antenna array
International Nuclear Information System (INIS)
Ballico, M.; Puri, S.
1993-10-01
A self-consistent calculation of the antenna current distribution and fields in an axisymmetric cylindrical geometry for the ICRH antenna-plasma coupling problem is presented. Several features distinguish this calculation from other codes presently available. 1. Variational form: The formulation of the self consistent antenna current problem in a variational form allows good convergence and stability of the algorithm. 2. Multiple straps: Allows modelling of (a) the current distribution across the width of the strap (by dividing it up into sub straps) (b) side limiters and septum (c) antenna cross-coupling. 3. Analytic calculation of the antenna field and calculation of the antenna self-consistent current distribution, (given the surface impedance matrix) gives rapid calculation. 4. Framed for parallel computation on several different parallel architectures (as well as serial) gives a large speed improvement to the user. Results are presented for both Alfven wave heating and current drive antenna arrays, showing the optimal coupling to be achieved for toroidal mode numbers 8< n<10 for typical ASDEX upgrade plasmas. Simulations of the ASDEX upgrade antenna show the importance of the current distribution across the antenna and of image currents flowing in the side limiters, and an analysis of a proposed asymmetric ITER antenna is presented. (orig.)
Fattah-Alhosseini, Arash; Khan, Hamid Yazdani
2017-06-01
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.
International Nuclear Information System (INIS)
Vase, P.
1991-08-01
The project was carried out in relation to possible cable and electronics applications of high-T c materials. Laser ablation was used as the deposition technique because of its stoichiometry conservation. Films were made in the YBa 2 Cu 3 O 7 compound due to its relatively simple stoichiometry compared to other High-T c compounds. Much attention was paid to the critical current density. A very high critical current density was reached. By using texture analysis by X-ray diffraction, it was found that films with high critical current densities were epitaxial, while films with low critical current densities contained several crystalline orientations. Four techniques for patterning the films were used - photo lithography and wet etch, laser ablation lithography, laser writing and electron beam lithography and ion milling. Sub-micron patterning has been demonstrated without degradation of the superconducting properties. The achieved patterning resolution is sufficient for preparation of many superconducting components. (AB)
High current density M-type cathodes for vacuum electron devices
International Nuclear Information System (INIS)
Li Ji; Yu Zhiqiang; Shao Wensheng; Zhang Ke; Gao Yujuan; Yuan Haiqing; Wang Hui; Huang Kaizhi; Chen Qilue; Yan Suqiu; Cai Shaolun
2005-01-01
We investigated high current density emission capabilities of M-type cathodes used for vacuum electron devices (VEDs). The experimental results of emission and lifetime evaluating in both close-spaced diode structure and electron gun testing vehicles are given. Emission current densities measured in the diode structure at 1020 deg. C Br in the CW mode were above 10 A/cm 2 ; while in electron gun testing vehicles, emission current densities were above 8 A/cm 2 in CW mode and above 32 A/cm 2 in pulsed mode, respectively. The current density above 94 A/cm 2 has been acquired in no. 0306 electron gun vehicle while the practical temperature is 1060 deg. C Br . For a comparison some of the data from I-scandate cathodes are presented. Finally, several application examples in practical travelling wave tubes (TWTs) and multi beam klystrons (MBKs) are also reported
Effect of via depth on the TSV filling process for different current densities
Wang, Feng; Zhao, Zhipeng; Nie, Nantian; Wang, Fuliang; Zhu, Wenhui
2018-04-01
Through-silicon-via (TSV) filling with optimum electrodeposition parameters is still a challenge in the industry, especially for via with different depths. Herein, the effects of via depth on optimum current density and filling patterns were investigated. It was found that the deeper the via, the lower the optimum current density. At low current density (4 mA cm-2), the via depth only affects the size of the defect, but does not change the filling pattern. However, at medium current density (7 mA cm-2), the filling pattern changes from super-conformal filling to sub-conformal filling with the increase of via depth, the pinch-off position remaining constant at a depth of about 70 µm from the top surface. Simulations of the TSV filling process using COMSOL modeling software revealed that the local concentration of additives, which is affected by the via depth, determine the morphology of the electrodeposition, matching well the experimental results.
Nature of adsorption on TiC(111) investigated with density-functional calculations
Ruberto, Carlo; Lundqvist, Bengt I.
2007-06-01
Extensive density-functional calculations are performed for chemisorption of atoms in the three first periods (H, B, C, N, O, F, Al, Si, P, S, and Cl) on the polar TiC(111) surface. Calculations are also performed for O on TiC(001), for full O(1×1) monolayer on TiC(111), as well as for bulk TiC and for the clean TiC(111) and (001) surfaces. Detailed results concerning atomic structures, energetics, and electronic structures are presented. For the bulk and the clean surfaces, previous results are confirmed. In addition, detailed results are given on the presence of C-C bonds in the bulk and at the surface, as well as on the presence of a Ti-based surface resonance (TiSR) at the Fermi level and of C-based surface resonances (CSR’s) in the lower part of the surface upper valence band. For the adsorption, adsorption energies Eads and relaxed geometries are presented, showing great variations characterized by pyramid-shaped Eads trends within each period. An extraordinarily strong chemisorption is found for the O atom, 8.8eV /adatom. On the basis of the calculated electronic structures, a concerted-coupling model for the chemisorption is proposed, in which two different types of adatom-substrate interactions work together to provide the obtained strong chemisorption: (i) adatom-TiSR and (ii) adatom-CSR’s. This model is used to successfully describe the essential features of the calculated Eads trends. The fundamental nature of this model, based on the Newns-Anderson model, should make it apt for general application to transition-metal carbides and nitrides and for predictive purposes in technological applications, such as cutting-tool multilayer coatings and MAX phases.
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.
One kind of atmosphere-ocean three layer model for calculating the velocity of ocean current
Energy Technology Data Exchange (ETDEWEB)
Jing, Z; Xi, P
1979-10-01
A three-layer atmosphere-ocean model is given in this paper to calcuate the velocity of ocean current, particularly the function of the vertical coordinate, taking into consideratiln (1) the atmospheric effect on the generation of ocean current, (2) a calculated coefficient of the eddy viscosity instead of an assumed one, and (3) the sea which actually varies in depth.
Approximative calculation of transient short-circuit currents in power-systems
Energy Technology Data Exchange (ETDEWEB)
Heuck, K; Rosenberger, R; Dettmann, K D; Kegel, R
1986-08-01
The paper shows that it is approximatively possible to calculate the transient short-circuit currents for symmetrical and asymmetrical faults in power-systems. For that purpose a simple equivalent network is found. Its error of approximation is small. For the important maximum short-circuit current limits of error are pointed out compared to VDE 0102.
Method of measuring the current density distribution and emittance of pulsed electron beams
International Nuclear Information System (INIS)
Schilling, H.B.
1979-07-01
This method of current density measurement employs an array of many Faraday cups, each cup being terminated by an integrating capacitor. The voltages of the capacitors are subsequently displayed on a scope, thus giving the complete current density distribution with one shot. In the case of emittance measurements, a moveable small-diameter aperture is inserted at some distance in front of the cup array. Typical results with a two-cathode, two-energy electron source are presented. (orig.)
Dependence of the Spin Transfer Torque Switching Current Density on the Exchange Stiffness Constant
You, Chun-Yeol
2012-01-01
We investigate the dependence of the switching current density on the exchange stiffness constant in the spin transfer torque magnetic tunneling junction structure with micromagnetic simulations. Since the widely accepted analytic expression of the switching current density is based on the macro-spin model, there is no dependence of the exchange stiffness constant. When the switching is occurred, however, the spin configuration forms C-, S-type, or complicated domain structures. Since the spi...
Effect of strain on the critical-current density of Cu-Nb composites
International Nuclear Information System (INIS)
Klein, J.D.; Rose, R.M.
1987-01-01
Microfilamentary superconducting composites of Nb fibers in Cu matrices prepared by the stack and draw method were tested for tensile critical-current performance at 4.2 K. The superconducting critical-current densities increased exponentially under the influence of an applied mechanical strain until the onset of Nb fiber plastic deformation. In the elastic range, the critical-current densities conformed to log 10 J/sub c/ = m (strain)+b. In several tests the critical current was increased by more than an order of magnitude by the applied strain. This behavior is consistent with an increase in the upper critical field of the Nb fibers by the applied stress
Calculating the Maximum Density of the Surface Packing of Ions in Ionic Liquids
Kislenko, S. A.; Moroz, Yu. O.; Karu, K.; Ivaništšev, V. B.; Fedorov, M. V.
2018-05-01
The maximum density of monolayer packing on a graphene surface is calculated by means of molecular dynamics (MD) for ions of characteristic size and symmetry: 1-butyl-3-methylimidazolium [BMIM]+, tetrabutylammonium [TBA]+, tetrafluoroborate [BF4]-, dicyanamide [DCA]-, and bis(trifluoromethane) sulfonimide [TFSI]-. The characteristic orientations of ions in a closely packed monolayer are found. It is shown that the formation of a closely packed monolayer is possible for [DCA]- and [BF4]- anions only at surface charges that exceed the limit of the electrochemical stability of the corresponding ionic liquids. For the [TBA]+ cation, a monolayer structure can be observed at the charge of nearly 30 μC/cm2 attainable in electrochemical experiment.
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.
International Nuclear Information System (INIS)
Giambiagi, M.S. de; Giambiagi, M.
1982-01-01
Direct PPP-type calculations of self-consistent (SC) density matrices for excited states are described and the corresponding 'thawn' molecular orbitals (MO) are discussed. Special attention is addressed to particular solutions arising in conjugated systems of a certain symmetry, and to their chemical implications. The U(2) and U(3) algebras are applied respectively to the 4-electron and 6-electron cases: a natural separation of excited states in different cases follows. A simple approach to the convergence problem for excited states is given. The complementarity relations, an alternative formulation of the pairing theorem valid for heteromolecules and non-alternant systems, allow some fruitful experimental applications. Together with the extended pairing relations shown here, they may help to rationalize general trends. (Author) [pt
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...
Identifying Tm-C82 isomers with density functional theory calculations
International Nuclear Information System (INIS)
Zheng Limin; He Hongqing; Yang Minghui; Zeng Qun; Yang Mingli
2010-01-01
Density functional theory calculations have been performed to study the geometrical and electronic properties of endohedral metallofullerene Tm-C 82 isomers. Three energetically favorable isomers (with C s , C 2 and C 2v symmetry, respectively) are identified which are consistent with the nuclear magnetic resonance (NMR) observations. The simulated ultraviolet photoelectron spectra (UPS) based on the three structures agree well with the measurements. Particularly, the parent cage of the experimentally observed Tm-C 82 isomer with C s symmetry is newly assigned, which matches the experiments better than early assignments. In addition, strong interaction between an endohedral Tm atom and the C 82 cage is discussed and is thought to be responsible for the dramatic change in the relative stability of C 82 isomers when Tm is encapsulated.
Density of states calculations and multiple-scattering theory for photons
International Nuclear Information System (INIS)
Moroz, A.
1994-05-01
The density of states for a finite or an infinite cluster of scatterers in the case of both, electrons and photons, can be represented in a general form as the sum over all Krein-Friedel contributions of individual scatterers and a contribution due to the presence of multiple scatterers. The latter is given by the sum over all periodic orbits between different scatterers. General three dimensional multiple-scattering theory for electromagnetic waves in the presence of scatterers of arbitrary shape is presented. Vector structure constants are calculated and general rules for obtaining them from known scalar structure constants are given. The KKR equations for photons are explicitly written down. (author). 22 refs., 2 figs
Xia, H.; Shen, X. M.; Yang, X. C.; Xiong, Y.; Jiang, G. L.
2018-01-01
Deterministic electroplating repair is a novel method for rapidly repairing the attrited parts. By the qualitative contrast and quantitative comparison, influences of the current density on performances of the chrome-plated layer were concluded in this study. The chrome-plated layers were fabricated under different current densities when the other parameters were kept constant. Hardnesses, thicknesses and components, surface morphologies and roughnesses, and wearability of the chrome-plated layers were detected by the Vickers hardness tester, scanning electron microscope / energy dispersive X-ray detector, digital microscope in the 3D imaging mode, and the ball-milling instrument with profilograph, respectively. In order to scientifically evaluate each factor, the experimental data was normalized. A comprehensive evaluation model was founded to quantitative analyse influence of the current density based on analytic hierarchy process method and the weighted evaluation method. The calculated comprehensive evaluation indexes corresponding to current density of 40A/dm2, 45A/dm2, 50A/dm2, 55A/dm2, 60A/dm2, and 65A/dm2 were 0.2246, 0.4850, 0.4799, 0.4922, 0.8672, and 0.1381, respectively. Experimental results indicate that final optimal option was 60A/dm2, and the priority orders were 60A/dm2, 55A/dm2, 45A/dm2, 50A/dm2, 40A/dm2, and 65A/dm2.
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.
Damianos, Konstantina; Ferrando, Riccardo
2012-02-21
The structural modifications of small supported gold clusters caused by realistic surface defects (steps) in the MgO(001) support are investigated by computational methods. The most stable gold cluster structures on a stepped MgO(001) surface are searched for in the size range up to 24 Au atoms, and locally optimized by density-functional calculations. Several structural motifs are found within energy differences of 1 eV: inclined leaflets, arched leaflets, pyramidal hollow cages and compact structures. We show that the interaction with the step clearly modifies the structures with respect to adsorption on the flat defect-free surface. We find that leaflet structures clearly dominate for smaller sizes. These leaflets are either inclined and quasi-horizontal, or arched, at variance with the case of the flat surface in which vertical leaflets prevail. With increasing cluster size pyramidal hollow cages begin to compete against leaflet structures. Cage structures become more and more favourable as size increases. The only exception is size 20, at which the tetrahedron is found as the most stable isomer. This tetrahedron is however quite distorted. The comparison of two different exchange-correlation functionals (Perdew-Burke-Ernzerhof and local density approximation) show the same qualitative trends. This journal is © The Royal Society of Chemistry 2012
Song, Ce; Wang, Jinyan; Meng, Zhaoliang; Hu, Fangyuan; Jian, Xigao
2018-03-31
Graphene oxide has become an attractive electrode-material candidate for supercapacitors thanks to its higher specific capacitance compared to graphene. The quantum capacitance makes relative contributions to the specific capacitance, which is considered as the major limitation of graphene electrodes, while the quantum capacitance of graphene oxide is rarely concerned. This study explores the quantum capacitance of graphene oxide, which bears epoxy and hydroxyl groups on its basal plane, by employing density functional theory (DFT) calculations. The results demonstrate that the total density of states near the Fermi level is significantly enhanced by introducing oxygen-containing groups, which is beneficial for the improvement of the quantum capacitance. Moreover, the quantum capacitances of the graphene oxide with different concentrations of these two oxygen-containing groups are compared, revealing that more epoxy and hydroxyl groups result in a higher quantum capacitance. Notably, the hydroxyl concentration has a considerable effect on the capacitive behavior. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
International Nuclear Information System (INIS)
Damla, N.; Baltas, H.; Celik, A.; Kiris, E.; Cevik, U.
2008-01-01
Some building materials, regularly used in Turkey, such as sand, cement, gas concrete (lightweight, aerated concrete), tile and brick, have been investigated in terms of mass attenuation coefficient, effective atomic, numbers (Z eff ), effective electron densities (N e ) and photon interaction cross section (σ a ) at 14 different energies from 81- to 1332-keV gamma-ray energies. The gamma rays were detected by using gamma-ray spectroscopy, a High Purity Germanium (HPGe) detector. The elemental compositions of samples were analysed using an energy dispersive X-ray fluorescence spectrometer. Mass attenuation coefficients of these samples have been compared with tabulations based upon the results of WinXcom. The theoretical mass attenuation coefficients were estimated using the mixture rule and the experimental values of investigated parameters were compared with the calculated values. The agreement of measured values of mass attenuation coefficient, effective atomic numbers, effective electron densities and photon interaction cross section with the theory has been found to be quite satisfactory. (authors)
DGDFT: A massively parallel method for large scale density functional theory calculations.
Hu, Wei; Lin, Lin; Yang, Chao
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(-4) Hartree/atom in terms of the error of energy and 6.2 × 10(-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.
DEFF Research Database (Denmark)
Johnsen, Kristinn; Yngvason, Jakob
1996-01-01
We report on a numerical study of the density matrix functional introduced by Lieb, Solovej, and Yngvason for the investigation of heavy atoms in high magnetic fields. This functional describes exactly the quantum mechanical ground state of atoms and ions in the limit when the nuclear charge Z...... 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...... by other methods. For iron at B=1012 G the ground-state energy differs by less than 2% from the Hartree-Fock value. We have also studied the maximal negative ionization of heavy atoms in this model at various field strengths. In contrast to Thomas-Fermi type theories atoms can bind excess negative charge...
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.
Kadioglu, Yelda; Santana, Juan A.; Özaydin, H. Duygu; Ersan, Fatih; Aktürk, O. Üzengi; Aktürk, Ethem; Reboredo, Fernando A.
2018-06-01
We have studied the structural stability of monolayer and bilayer arsenene (As) in the buckled (b) and washboard (w) phases with diffusion quantum Monte Carlo (DMC) and density functional theory (DFT) calculations. DMC yields cohesive energies of 2.826(2) eV/atom for monolayer b-As and 2.792(3) eV/atom for w-As. In the case of bilayer As, DMC and DFT predict that AA-stacking is the more stable form of b-As, while AB is the most stable form of w-As. The DMC layer-layer binding energies for b-As-AA and w-As-AB are 30(1) and 53(1) meV/atom, respectively. The interlayer separations were estimated with DMC at 3.521(1) Å for b-As-AA and 3.145(1) Å for w-As-AB. A comparison of DMC and DFT results shows that the van der Waals density functional method yields energetic properties of arsenene close to DMC, while the DFT + D3 method closely reproduced the geometric properties from DMC. The electronic properties of monolayer and bilayer arsenene were explored with various DFT methods. The bandgap values vary significantly with the DFT method, but the results are generally qualitatively consistent. We expect the present work to be useful for future experiments attempting to prepare multilayer arsenene and for further development of DFT methods for weakly bonded systems.
DGDFT: A massively parallel method for large scale density functional theory calculations
International Nuclear Information System (INIS)
Hu, Wei; Yang, Chao; Lin, Lin
2015-01-01
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 −4 Hartree/atom in terms of the error of energy and 6.2 × 10 −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
Software Toolbox for Low-Frequency Conductivity and Current Density Imaging Using MRI.
Sajib, Saurav Z K; Katoch, Nitish; Kim, Hyung Joong; Kwon, Oh In; Woo, Eung Je
2017-11-01
Low-frequency conductivity and current density imaging using MRI includes magnetic resonance electrical impedance tomography (MREIT), diffusion tensor MREIT (DT-MREIT), conductivity tensor imaging (CTI), and magnetic resonance current density imaging (MRCDI). MRCDI and MREIT provide current density and isotropic conductivity images, respectively, using current-injection phase MRI techniques. DT-MREIT produces anisotropic conductivity tensor images by incorporating diffusion weighted MRI into MREIT. These current-injection techniques are finding clinical applications in diagnostic imaging and also in transcranial direct current stimulation (tDCS), deep brain stimulation (DBS), and electroporation where treatment currents can function as imaging currents. To avoid adverse effects of nerve and muscle stimulations due to injected currents, conductivity tensor imaging (CTI) utilizes B1 mapping and multi-b diffusion weighted MRI to produce low-frequency anisotropic conductivity tensor images without injecting current. This paper describes numerical implementations of several key mathematical functions for conductivity and current density image reconstructions in MRCDI, MREIT, DT-MREIT, and CTI. To facilitate experimental studies of clinical applications, we developed a software toolbox for these low-frequency conductivity and current density imaging methods. This MR-based conductivity imaging (MRCI) toolbox includes 11 toolbox functions which can be used in the MATLAB environment. The MRCI toolbox is available at http://iirc.khu.ac.kr/software.html . Its functions were tested by using several experimental datasets, which are provided together with the toolbox. Users of the toolbox can focus on experimental designs and interpretations of reconstructed images instead of developing their own image reconstruction softwares. We expect more toolbox functions to be added from future research outcomes. Low-frequency conductivity and current density imaging using MRI includes
Neutron transport assembly calculation with non-zero net current boundary condition
International Nuclear Information System (INIS)
Jo, Chang Keun
1993-02-01
Fuel assembly calculation for the homogenized group constants is one of the most important parts in the reactor core analysis. The homogenized group constants of one a quarter assembly are usually generated for the nodal calculation of the reactor core. In the current nodal calculation, one or a quarter of the fuel assembly corresponds to a unit node. The homogenized group constant calculation for a fuel assembly proceeds through cell spectrum calculations, group condensation and cell homogenization calculations, two dimensional fuel assembly calculation, and then depletion calculations of fuel rods. To obtain the assembly wise homogenized group constants, the two dimensional transport calculation is usually performed. Most codes for the assembly wise homogenized group constants employ a zero net current boundary condition. CASMO-3 is such a code that is in wide use. The zero net current boundary condition is plausible and valid in an infinite reactor composed of the same kind of assemblies. However, the reactor is finite and the core is constructed by different kinds of assemblies. Hence, the assumption of the zero net current boundary condition is not valid in the actual reactor. The objective of this study is to develop a homogenization methodology that can treat any actual boundary condition, i.e. non-zero net current boundary condition. In order to treat the non-zero net current boundary condition, we modify CASMO-3. For the two-dimensional treatment in CASMO-3, a multigroup integral transport routine based on the method of transmission probability is used. The code performs assembly calculation with zero net current boundary condition. CASMO-3 is modified to consider the inhomogeneous source at the assembly boundary surface due to the non-zero net current. The modified version of CASMO-3 is called CASMO-3M. CASMO-3M is applied to several benchmark problems. In order to obtain the inhomogeneous source, the global calculation is performed. The local calculation
International Nuclear Information System (INIS)
Svane, A.; Trygg, J.; Johansson, B.; Eriksson, O.
1997-01-01
Electronic-structure calculations of elemental praseodymium are presented. Several approximations are used to describe the Pr f electrons. It is found that the low-pressure, trivalent phase is well described using either the self-interaction corrected (SIC) local-spin-density (LSD) approximation or the generalized-gradient approximation (GGA) with spin and orbital polarization (OP). In the SIC-LSD approach the Pr f electrons are treated explicitly as localized with a localization energy given by the self-interaction of the f orbital. In the GGA+OP scheme the f-electron localization is described by the onset of spin and orbital polarization, the energetics of which is described by spin-moment formation energy and a term proportional to the total orbital moment, L z 2 . The high-pressure phase is well described with the f electrons treated as band electrons, in either the LSD or the GGA approximations, of which the latter describes more accurately the experimental equation of state. The calculated pressure of the transition from localized to delocalized behavior is 280 kbar in the SIC-LSD approximation and 156 kbar in the GGA+OP approach, both comparing favorably with the experimentally observed transition pressure of 210 kbar. copyright 1997 The American Physical Society
Chen, Wei; Chen, Jie-Jie; Lu, Rui; Qian, Chen; Li, Wen-Wei; Yu, Han-Qing
2014-08-01
Riboflavin (RF), the primary redox active component of flavin, is involved in many redox processes in biogeochemical systems. Despite of its wide distribution and important roles in environmental remediation, its redox behaviors and reaction mechanisms in hydrophobic sites remain unclear yet. In this study, spectroelectrochemical analysis and density functional theory (DFT) calculation were integrated to explore the redox behaviors of RF in dimethyl sulfoxide (DMSO), which was used to create a hydrophobic environment. Specifically, cyclic voltafluorometry (CVF) and derivative cyclic voltafluorometry (DCVF) were employed to track the RF concentration changing profiles. It was found that the reduction contained a series of proton-coupled electron transfers dependent of potential driving force. In addition to the electron transfer-chemical reaction-electron transfer process, a disproportionation (DISP1) process was also identified to be involved in the reduction. The redox potential and free energy of each step obtained from the DFT calculations further confirmed the mechanisms proposed based on the experimental results. The combination of experimental and theoretical approaches yields a deep insight into the characteristics of RF in environmental remediation and better understanding about the proton-coupled electron transfer mechanisms. Copyright © 2014 Elsevier B.V. All rights reserved.
Priya, Y. Sushma; Rao, K. Ramachandra; Chalapathi, P. V.; Satyavani, M.; Veeraiah, A.
2017-09-01
The vibrational and electronic properties of 2-coumaranone have been reported in the ground state using experimental techniques (FT-IR, FT-Raman, UV spectra and fluorescence microscopic imaging) and density functional theory (DFT) employing B3LYP correlation with the 6-31G(d, p) basis set. The theoretically reported optimized parameters, vibrational frequencies etc., were compared with the experimental values, which yielded good concurrence between the experimental and calculated values. The assignments of the vibrational spectra were done with the help of normal co-ordinate analysis (NCA) following the Scaled Quantum Mechanical Force Field(SQMFF) methodology. The whole assignments of fundamental modes were based on the potential energy distribution (PED) matrix. The electric dipole moment and the first order hyperpolarizability of the 2-coumaranone have been computed using quantum mechanical calculations. NBO and HOMO, LUMO analyses have been carried out. UV spectrum of 2-coumaranone was recorded in the region 100-300 nm and compared with the theoretical UV spectrum using TD-DFT and SAC-CI methods by which a good agreement is observed. Fluorescence microscopic imaging study reflects that the compound fluoresces in the green-yellow region.
Grain size dependence of the critical current density in YBa2Cu3Ox superconductors
International Nuclear Information System (INIS)
Kuwabara, M.; Shimooka, H.
1989-01-01
The grain size dependence of the critical current density in bulk single-phase YBa 2 Cu 3 O x ceramics was investigated. The grain size of the materials was changed to range approximately from 1.0 to 25 μm by changing the conditions of power processing and sintering, associated with an increase in the sintered density of the materials with increasing grain size. The critical current density has been found to exhibit a significant grain size dependence, changing from 880 A/cm 2 to a value of 100 A/cm 2 with a small increase in the average grain size from 1.2 to 2.0 μm. This seems to provide information about the nature of the weak link between superconducting grains which might govern the critical current density of the materials
Visualization of the current density in Josephson junctions with 0- and π-facets
International Nuclear Information System (INIS)
Guerlich, Christian
2010-01-01
With Low-Temperature-Electron-Microscopy (LTSEM) it is possible to analyse the transport properties of solids at low temperatures. In particular it is possible to image the supercurrent density j s in Josephson junctions. This was demonstrated by comparing TTREM-images with calculated values for j s . In this thesis ramp-type Nd 2-x Ce x CuO 4-y /Nb-Josephson-junctions (NCCO/Nb) and Josephson junctions with a ferromagnetic interlayer Nb/Al-Al 2 O 3 /NiCu/Nb, so-called SIFS (superconductor-insulator-ferromagnet-superconductor) Josephson junctions were studied.It was demonstrated that LTSEM provides direct imaging of the sign change of the order parameter in superconductors with d x 2 -y 2 -symmetry. This was a controversial issue over the last decade. A step like variation in the thickness of the F-layer allows the fabrication of linear and annular Josephson junctions with different numbers of 0 and π facets. With the LTSEM 0-, π-, 0-π-, 0-π-0-, 0/2-π-0/2-, 20 x (0-π)- as well as square-shaped-, circular- and annular-Josephson-junctions were studied. It was demonstrated, that these junctions are of good quality and have critical current densities up to 42 A/cm 2 at T=4.2 K, which is a record value for SIFS junctions with a NiCu F-layer so far. By comparing the measurements with simulations a first indication of a semifluxon at the 0-π-boundary was found. (orig.)
Anisotropy and intergrain current density in oriented grained bulk YBa2Cu3Ox superconductor
International Nuclear Information System (INIS)
Selvamanickam, V.; Salama, K.
1990-01-01
The intergrain transport current density and its anisotropy have been studied in oriented grained bulk YBa 2 Cu 3 O x superconductors fabricated by the liquid phase processing method. Current density measurements were performed on oriented grained samples with the transport current aligned at different angles to the a-b plane. In these measurements, the transport current passed through several oriented grain boundaries. The results indicate that the critical current density drops rapidly when the transport current flows at small angles to the a-b plane and then decreases slowly at larger angles. At 77 K and zero magnetic field, an anisotropy ratio of about 25 is observed between J c along a-b plane and that perpendicular to the plane. Further, the critical current density in these samples is found to depend weakly on magnetic field even though the current crosses grain boundaries. These results support the notion that grain boundaries of these superconductors are different in nature from those of solid-state sintered samples.
Method for controlling low-energy high current density electron beams
International Nuclear Information System (INIS)
Lee, J.N.; Oswald, R.B. Jr.
1977-01-01
A method and an apparatus for controlling the angle of incidence of low-energy, high current density electron beams are disclosed. The apparatus includes a current generating diode arrangement with a mesh anode for producing a drifting electron beam. An auxiliary grounded screen electrode is placed between the anode and a target for controlling the average angle of incidence of electrons in the drifting electron beam. According to the method of the present invention, movement of the auxiliary screen electrode relative to the target and the anode permits reliable and reproducible adjustment of the average angle of incidence of the electrons in low energy, high current density relativistic electron beams
Quantum Monte Carlo calculation of neutral-current ν -12C inclusive quasielastic scattering
Lovato, A.; Gandolfi, S.; Carlson, J.; Lusk, Ewing; Pieper, Steven C.; Schiavilla, R.
2018-02-01
Quasielastic neutrino scattering is an important aspect of the experimental program to study fundamental neutrino properties including neutrino masses, mixing angles, mass hierarchy, and charge-conjugation parity (CP)- violating phase. Proper interpretation of the experiments requires reliable theoretical calculations of neutrino-nucleus scattering. In this paper we present calculations of response functions and cross sections by neutral-current scattering of neutrinos off 12C. These calculations are based on realistic treatments of nuclear interactions and currents, the latter including the axial, vector, and vector-axial interference terms crucial for determining the difference between neutrino and antineutrino scattering and the CP-violating phase. We find that the strength and energy dependence of two-nucleon processes induced by correlation effects and interaction currents are crucial in providing the most accurate description of neutrino-nucleus scattering in the quasielastic regime.
High current densities enable exoelectrogens to outcompete aerobic heterotrophs for substrate
Ren, Lijiao; Zhang, Xiaoyuan; He, Weihua; Logan, Bruce E.
2014-01-01
© 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
High current densities enable exoelectrogens to outcompete aerobic heterotrophs for substrate
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
Negi, Smita I; Steinberg, Lynne; Polsani, Venkateshwar R; Gowani, Saqib A; Nambi, Vijay; Kumar, Varinder; Marinescu, Victor; Jones, Peter H; Petersen, Laura A; Ballantyne, Christie M; Virani, Salim S
2012-01-01
Non-high density lipoprotein cholesterol (non-HDL-C) goal attainment per Adult Treatment Panel III (ATP III) guidelines remains low. To understand gaps in knowledge and practices of physicians-in-training (internal medicine, family medicine, cardiology, endocrinology) towards non-HDL-C. A survey based on a conceptual model to assess the trainee's knowledge, attitudes, and practice regarding non-HDL-C was developed and administered to physicians-in-training (n = 655) at 26 training programs in the United States. Responses of those in internal medicine and family medicine (residents-in-training; n = 418) were compared with those in cardiology and endocrinology (fellows-in-training; n = 124). Response rate was 83.7%. Fifty-three percent of residents and 31% of fellows-in-training had not read the ATP III guidelines (P training could not calculate non-HDL-C from a standard lipid panel (P = .7). Sixty-seven percent of the residents and 52% of fellows were not aware of treatment goals for non-HDL-C (P = .004 for comparison between residents and fellows). Both residents and fellows reported infrequent calculation of non-HDL-C levels in patients with elevated triglycerides (≥200 mg/dL; 32.5% vs 35.4%, respectively, P = .6). Lack of familiarity with ATP III guidelines, lack of knowledge regarding importance of non-HDL-C, lack of institutional mandate to calculate non-HDL-C, and lack of emphasis on non-HDL-C by teaching staff were reported as barriers to non-HDL-C use in routine clinical practice. At least one-third of physicians-in-training could not calculate non-HDL-C from a standard lipid panel, and a large number were not aware of ATP III treatment goals pertaining to non-HDL-C. This area represents one for improvement if non-HDL-C is to be retained as a treatment target in the forthcoming ATP-IV guidelines. Published by Elsevier Inc.
Marshall, C. J.; Marshall, P. W.; Howe, C. L.; Reed, R. A.; Weller, R. A.; Mendenhall, M.; Waczynski, A.; Ladbury, R.; Jordan, T. M.
2007-01-01
This paper presents a combined Monte Carlo and analytic approach to the calculation of the pixel-to-pixel distribution of proton-induced damage in a HgCdTe sensor array and compares the results to measured dark current distributions after damage by 63 MeV protons. The moments of the Coulombic, nuclear elastic and nuclear inelastic damage distributions were extracted from Monte Carlo simulations and combined to form a damage distribution using the analytic techniques first described in [1]. The calculations show that the high energy recoils from the nuclear inelastic reactions (calculated using the Monte Carlo code MCNPX [2]) produce a pronounced skewing of the damage energy distribution. While the nuclear elastic component (also calculated using the MCNPX) contributes only a small fraction of the total nonionizing damage energy, its inclusion in the shape of the damage across the array is significant. The Coulombic contribution was calculated using MRED [3-5], a Geant4 [4,6] application. The comparison with the dark current distribution strongly suggests that mechanisms which are not linearly correlated with nonionizing damage produced according to collision kinematics are responsible for the observed dark current increases. This has important implications for the process of predicting the on-orbit dark current response of the HgCdTe sensor array.
Microstructure and critical current density in high-Tc metal oxide superconductors
International Nuclear Information System (INIS)
Johnson, S.M.; Gusman, M.I.
1992-03-01
Superconductor powders in the U-Ba-Cu-O (YBCO) and Bi-Pb-Sr-Ca-Cu-O (BSCCO) systems were synthesized by freeze-drying. Powders were characterized, and processed into samples for evaluation of superconducting behavior. Freeze-drying is attractive because the powders have high purity, are homogeneous, have a small size and are active. YBCO powders can be sintered to high density at 890 degrees C. Many compositions, processing approaches and heat treatments were explored in an effort to understand relations between microstructure and critical density, and to improve the critical current density. Powders were also formed into sputtering targets for coating preparation at Stanford University. The highest critical current density achieved with the YBCO powders was ∼15,000 A/cm 2 at 4.2K and 0.5T using powders treated to prevent carbon contamination. The BSCCO materials with the highest critical current density, ∼30,000 A/cm 2 at the same conditions were formed by heat treating melted and quenched samples. All critical current density measurements were made by Stanford University, a subcontractor to this effort. Stanford University also prepared coatings by off-axis magnetron sputtering
Effect of cosine current approximation in lattice cell calculations in cylindrical geometry
International Nuclear Information System (INIS)
Mohanakrishnan, P.
1978-01-01
It is found that one-dimensional cylindrical geometry reactor lattice cell calculations using cosine angular current approximation at spatial mesh interfaces give results surprisingly close to the results of accurate neutron transport calculations as well as experimental measurements. This is especially true for tight light water moderated lattices. Reasons for this close agreement are investigated here. By re-examining the effects of reflective and white cell boundary conditions in these calculations it is concluded that one major reason is the use of white boundary condition necessitated by the approximation of the two-dimensional reactor lattice cell by a one-dimensional one. (orig.) [de
Large model-space calculation of the nuclear level density parameter
International Nuclear Information System (INIS)
Agrawal, B.K.; Samaddar, S.K.; De, J.N.; Shlomo, S.
1998-01-01
Recently, several attempts have been made to obtain nuclear level density (ρ) and level density parameter (α) within the microscopic approaches based on path integral representation of the partition function. The results for the inverse level density parameter K es and the level density as a function of excitation energy are presented
International Nuclear Information System (INIS)
1985-01-01
A diagnostics survey was made to provide a clear definition of advanced diagnostic needs and the limitations of current approaches in addressing those needs. Special attention was given to the adequacy with which current diagnostics are interfaced to signal processing/data acquisition devices and systems. Critical evaluations of selected alternative diagnostic techniques for future R and D activities are presented. The conceptual basis of the Aimed Magnetic Lead Gradiometric system as a current density/magnetic field diagnostic is established
International Nuclear Information System (INIS)
Dimakis, Nicholas; Valdez, Danielle; Flor, Fernando Antonio; Salgado, Andres; Adjibi, Kolade; Vargas, Sarah; Saenz, Justin
2017-01-01
Highlights: • Li, K, Na, and Ca graphene interaction is primarily ionic, whereas small covalent interactions also co-exist in these cases. • Van der Waals interactions are revealed by comparing adatom-graphene geometries between 1.4% and 3% adatom coverages and using Grimme corrections. • The Li, K, Na graphene interactions are accurately described by both PBE0 and PBE functionals. For Ca/graphene, the PBE0 functional should not be used. • For Li, K, and Na adsorbed on graphene, adatom-graphene interaction weakens as the adatom coverages increases. • The Ca-graphene interaction strength, which is stronger at high coverages, is opposite to increases in the Ca–4s orbital population. - Abstract: 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
Energy Technology Data Exchange (ETDEWEB)
Dimakis, Nicholas, E-mail: nicholas.dimakis@utrgv.edu [Department of Physics, University of Texas Rio Grande Valley, Edinburg, TX (United States); Valdez, Danielle; Flor, Fernando Antonio; Salgado, Andres; Adjibi, Kolade [Department of Physics, University of Texas Rio Grande Valley, Edinburg, TX (United States); Vargas, Sarah; Saenz, Justin [Robert Vela High School, Edinburg, TX (United States)
2017-08-15
Highlights: • Li, K, Na, and Ca graphene interaction is primarily ionic, whereas small covalent interactions also co-exist in these cases. • Van der Waals interactions are revealed by comparing adatom-graphene geometries between 1.4% and 3% adatom coverages and using Grimme corrections. • The Li, K, Na graphene interactions are accurately described by both PBE0 and PBE functionals. For Ca/graphene, the PBE0 functional should not be used. • For Li, K, and Na adsorbed on graphene, adatom-graphene interaction weakens as the adatom coverages increases. • The Ca-graphene interaction strength, which is stronger at high coverages, is opposite to increases in the Ca–4s orbital population. - Abstract: 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
Ding, Kun; Chan, C. T.
2018-04-01
The calculation of optical force density distribution inside a material is challenging at the nanoscale, where quantum and nonlocal effects emerge and macroscopic parameters such as permittivity become ill-defined. We demonstrate that the microscopic optical force density of nanoplasmonic systems can be defined and calculated using the microscopic fields generated using a self-consistent hydrodynamics model that includes quantum, nonlocal, and retardation effects. We demonstrate this technique by calculating the microscopic optical force density distributions and the optical binding force induced by external light on nanoplasmonic dimers. This approach works even in the limit when the nanoparticles are close enough to each other so that electron tunneling occurs, a regime in which classical electromagnetic approach fails completely. We discover that an uneven distribution of optical force density can lead to a light-induced spinning torque acting on individual particles. The hydrodynamics method offers us an accurate and efficient approach to study optomechanical behavior for plasmonic systems at the nanoscale.
Quench protection and design of large high-current-density superconducting magnets
International Nuclear Information System (INIS)
Green, M.A.
1981-03-01
Although most large superconducting magnets have been designed using the concept of cryostability, there is increased need for large magnets which operate at current densities above the cryostable limit (greater than 10 8 Am -2 ). Large high current density superconducting magnets are chosen for the following reasons: reduced mass, reduced coil thickness or size, and reduced cost. The design of large high current density, adiabatically stable, superconducting magnets requires a very different set of design rules than either large cryostable superconducting magnets or small self-protected high current density magnets. The problems associated with large high current density superconducting magnets fall into three categories; (a) quench protection, (b) stress and training, and (c) cryogenic design. The three categories must be considered simultaneously. The paper discusses quench protection and its implication for magnets of large stored energies (this includes strings of smaller magnets). Training and its relationship to quench protection and magnetic strain are discussed. Examples of magnets, built at the Lawrence Berkeley Laboratory and elsewhere using the design guidelines given in this report, are presented
Chauhan, Munish; Vidya Shankar, Rohini; Ashok Kumar, Neeta; Kodibagkar, Vikram D; Sadleir, Rosalind
2018-01-01
Magnetic resonance electrical impedance tomography (MREIT) sequences typically use conventional spin or gradient echo-based acquisition methods for reconstruction of conductivity and current density maps. Use of MREIT in functional and electroporation studies requires higher temporal resolution and faster sequences. Here, single and multishot echo planar imaging (EPI) based MREIT sequences were evaluated to see whether high-quality MREIT phase data could be obtained for rapid reconstruction of current density, conductivity, and electric fields. A gel phantom with an insulating inclusion was used as a test object. Ghost artifact, geometric distortion, and MREIT correction algorithms were applied to the data. The EPI-MREIT-derived phase-projected current density and conductivity images were compared with simulations and spin-echo images as a function of EPI shot number. Good agreement among measures in simulated, spin echo, and EPI data was achieved. Current density errors were stable and below 9% as the shot number decreased from 64 to 2, but increased for single-shot images. Conductivity reconstruction relative contrast ratios were stable as the shot number decreased. The derived electric fields also agreed with the simulated data. The EPI methods can be combined successfully with MREIT reconstruction algorithms to achieve fast imaging of current density, conductivity, and electric field. Magn Reson Med 79:71-82, 2018. © 2017 International Society for Magnetic Resonance in Medicine. © 2017 International Society for Magnetic Resonance in Medicine.
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.
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.
Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory
International Nuclear Information System (INIS)
Zuniga-Gutierrez, Bernardo; Camacho-Gonzalez, Monica; Bendana-Castillo, Alfonso; Simon-Bastida, Patricia; Calaminici, Patrizia; Köster, Andreas M.
2015-01-01
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 12 C– 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
Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory.
Zuniga-Gutierrez, Bernardo; Camacho-Gonzalez, Monica; Bendana-Castillo, Alfonso; Simon-Bastida, Patricia; Calaminici, Patrizia; Köster, Andreas M
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(12)C-(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.
Inada, Yuki; Kamiya, Tomoki; Matsuoka, Shigeyasu; Kumada, Akiko; Ikeda, Hisatoshi; Hidaka, Kunihiko
2018-01-01
Two-dimensional electron density imaging over free burning SF6 arcs and SF6 gas-blast arcs was conducted at current zero using highly sensitive Shack-Hartmann type laser wavefront sensors in order to experimentally characterise electron density distributions for the success and failure of arc interruption in the thermal reignition phase. The experimental results under an interruption probability of 50% showed that free burning SF6 arcs with axially asymmetric electron density profiles were interrupted with a success rate of 88%. On the other hand, the current interruption of SF6 gas-blast arcs was reproducibly achieved under locally reduced electron densities and the interruption success rate was 100%.
Arrays of Synthetic Atoms: Nanocapacitor Batteries with Large Energy Density and Small Leak Currents
2017-11-28
AFRL-RV-PS- AFRL-RV-PS- TR-2017-0169 TR-2017-0169 ARRAYS OF SYNTHETIC ATOMS: NANOCAPACITOR BATTERIES WITH LARGE ENERGY DENSITY AND SMALL LEAK...1-0247 Arrays of Synthetic Atoms: Nanocapacitor Batteries with Large Energy Density and Small Leak Currents 5b. GRANT NUMBER 5c. PROGRAM ELEMENT...large dielectric strength to a nanoscale rechargeable battery . We fabricated arrays of one-, two- and three-dimensional synthetic atoms and comparison
Liu, Yuan; Sheng, Jiming; Wu, Hao; He, Qiyuan; Cheng, Hung-Chieh; Shakir, Muhammad Imran; Huang, Yu; Duan, Xiangfeng
2016-06-01
Scalable fabrication of vertical-tunneling transistors is presented based on heterostructures formed between graphene, highly doped silicon, and its native oxide. Benefiting from the large density of states of highly doped silicon, the tunneling transistors can deliver a current density over 20 A cm(-2) . This study demonstrates that the interfacial native oxide plays a crucial role in governing the carrier transport in graphene-silicon heterostructures. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Fabrication of multi-emitter array of CNT for enhancement of current density
Energy Technology Data Exchange (ETDEWEB)
Chouhan, Vijay, E-mail: vchouhan@post.kek.jp [Department of Accelerator Science, Graduate University for Advanced Studies, 1-1 Oho, Tsukuba, Ibaraki (Japan); Noguchi, Tsuneyuki [High Energy Accelerator Research Organization-KEK, 1-1 Oho, Tsukuba, Ibaraki (Japan); Kato, Shigeki [Department of Accelerator Science, Graduate University for Advanced Studies, 1-1 Oho, Tsukuba, Ibaraki (Japan); High Energy Accelerator Research Organization-KEK, 1-1 Oho, Tsukuba, Ibaraki (Japan)
2011-11-11
We studied and compared field emission properties of two kinds of emitters of randomly oriented multi-wall carbon nanotubes (MWNTs), viz. continuous film emitter (CFE) and multi-emitter array (MEA). The CFE has a continuous film of MWNTs while the MEA consists of many equidistant small circular emitters. Both types of emitters were prepared by dispersing MWNTs over a titanium (Ti) film (for CFEs) or Ti circular islands (for MEAs) deposited on tantalum (Ta) followed by rooting of MWNTs into the Ti film or the Ti islands at high temperature. Emission properties of both types of emitters were analyzed with changing their emission areas. In case of the CFEs, current density decreased with an increase in emission area whereas consistent current densities were achieved from MEAs with different emission areas. In other words, the total emission current was achieved in proportion to the emission area in the case of MEAs. Additionally a high current density of 22 A/cm{sup 2} was achieved at an electric field of 8 V/{mu}m from MEAs, which was far better than that obtained from CFEs. The high current density in MEAs was attributed to edge effect, in which higher emission current is achieved from the edge of film emitter. The results indicate that the field emission characteristics can be greatly improved if a cathode contains many small equidistant circular emitters instead of a continuous film. The outstanding stability of the CFE and the MEA has been demonstrated for 2100 and 1007 h, respectively.
Modine, N. A.; Wright, A. F.; Lee, S. R.
The rate of defect-induced carrier recombination is determined by both defect levels and carrier capture cross-sections. Density functional theory (DFT) has been widely and successfully used to predict defect levels, but only recently has work begun to focus on using DFT to determine carrier capture cross-sections. Lang and Henry developed the theory of carrier-capture by multiphonon emission in the 1970s and showed that carrier-capture cross-sections differ between defects primarily due to differences in their carrier capture activation energies. We present an approach to using DFT to calculate carrier capture activation energies that does not depend on an assumed configuration coordinate and that fully accounts for anharmonic effects, which can substantially modify carrier activation energies. We demonstrate our approach for intrinisic defects in GaAs and GaN and discuss how our results depend on the choice of exchange-correlation functional and the treatment of spin polarization. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000.
Getmanskii, Iliya V; Minyaev, Ruslan M; Steglenko, Dmitrii V; Koval, Vitaliy V; Zaitsev, Stanislav A; Minkin, Vladimir I
2017-08-14
With help of the DFT calculations and imposing of periodic boundary conditions the geometrical and electronic structures were investigated of two- and three-dimensional boron systems designed on the basis of graphane and diamond lattices in which carbons were replaced with boron tetrahedrons. The consequent studies of two- and three-layer systems resulted in the construction of a three-dimensional supertetrahedral borane crystal structure. The two-dimensional supertetrahedral borane structures with less than seven layers are dynamically unstable. At the same time the three-dimensional superborane systems were found to be dynamically stable. Lack of the forbidden electronic zone for the studied boron systems testifies that these structures can behave as good conductors. The low density of the supertetrahedral borane crystal structures (0.9 g cm -3 ) is close to that of water, which offers the perspective for their application as aerospace and cosmic materials. © 2017 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.
Effects of Cu intercalation on the graphene/Ni(111) surface: density-functional calculations
International Nuclear Information System (INIS)
Kwon, Se Gab; Kang, Myung Ho
2012-01-01
The Cu-intercalated graphene/Ni(111) surface has been studied by using density-functional theory calculations. We find that (1) the intercalation-induced decoupling between graphene and the Ni(111) substrate begins sharply at a Cu coverage of about 0.75 ML, (2) at the optimal Cu coverage of 1 ML, graphene recovers an almost ideal Dirac-cone band structure with no band gap, and (3) the Dirac point is located at 0.17 eV below the Fermi level, indicating a small charge transfer from the substrate. Cu thus plays essentially the same role as Au in realizing quasi-free-standing graphene by intercalation. Our charge character analysis shows that the Dirac-cone bands near the Fermi level reveal a weakening of their π character when crossing the Ni d bands, suggesting that the resulting low Dirac-cone intensity could possibly be the origin of the recent photoemission report of a relatively large band gap of 0.18 eV.
International Nuclear Information System (INIS)
Cech, R; Leitgeb, N; Pediaditis, M
2008-01-01
The pregnant woman model SILVY was studied to ascertain to what extent the electric current densities induced by 50 Hz homogeneous electric and magnetic fields increase in the case of simultaneous exposure. By vectorial addition of the electric current densities, it could be shown that under worst case conditions the basic restrictions recommended by ICNIRP (International Commission on Non-Ionizing Radiation Protection) guidelines are exceeded within the central nervous system (CNS) of the mother, whereas in sole field exposure they are not. However, within the foetus the induced current densities do not comply with basic restrictions, either from single reference-level electric fields or from simultaneous exposure to electric and magnetic fields. Basic limits were considerably exceeded
Asuha,; Kobayashi, Takuya; Maida, Osamu; Inoue, Morio; Takahashi, Masao; Todokoro, Yoshihiro; Kobayashi, Hikaru
2002-10-01
Chemical oxidation of Si by use of azeotrope of nitric acid and water can form 1.4-nm-thick silicon dioxide layers with a leakage current density as low as those of thermally grown SiO2 layers. The capacitance-voltage (C-V) curves for these ultrathin chemical SiO2 layers have been measured due to the low leakage current density. The leakage current density is further decreased to approx1/5 (cf. 0.4 A/cm2 at the forward gate bias of 1 V) by post-metallization annealing at 200 degC in hydrogen. Photoelectron spectroscopy and C-V measurements show that this decrease results from (i) increase in the energy discontinuity at the Si/SiO2 interface, and (ii) elimination of Si/SiO2 interface states and SiO2 gap states.
The Properties of the Space-Charge and Net Current Density in Magnetized Plasmas
International Nuclear Information System (INIS)
Hatami, M. M.
2013-01-01
A hydrodynamic model is used to investigate the properties of positive space-charge and net current density in the sheath region of magnetized, collisional plasmas with warm positive ions. It is shown that an increase in the ion-neutral collision frequency, as well as the magnitude of the external magnetic field, leads to an increase in the net current density across the sheath region. The results also show that the accumulation of positive ions in the sheath region increases by increasing the ion-neutral collision frequency and the magnitude of the magnetic field. In addition, it is seen that an increase in the positive ion temperatures causes a decrease in the accumulation of positive ions and the net current density in the sheath region. (basic plasma phenomena)
Towards the definition of AMS facies in the deposits of pyroclastic density currents
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.
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
Calculation and Analysis of Permanent Magnet Eddy Current Loss Fault with Magnet Segmentation
Directory of Open Access Journals (Sweden)
Bing Li
2016-01-01
Full Text Available This paper investigates the problem of calculating and analyzing the effect of the permanent magnet eddy current loss fault due to magnet segmentation. Taking an interior permanent magnet synchronous motor with inverter supplied as an example, the rated power of motor was 2.2 kW. Three-dimensional finite-element model was firstly established based on finite-element software. Then, the model mesh and boundary conditions were handled specially; permanent magnet eddy current loss fault was calculated and analyzed theoretically with magnet segmentation from space harmonic and time harmonic, respectively. Finally, calculation results were compared and explained. A useful conclusion for permanent magnet synchronous motor design has been obtained.
The study of dynamics of electrons in the presence of large current densities
International Nuclear Information System (INIS)
Garcia, G.
2007-11-01
The runaway electron effect is considered in different fields: nuclear fusion, or the heating of the solar corona. In this thesis, we are interested in runaway electrons in the ionosphere. We consider the issue of electrons moving through an ionospheric gas of positive ions and neutrals under the influence of a parallel electric field. We develop a kinetic model of collisions including electrons/electrons, electrons/ions and electrons/neutrals collisions. We use a Fokker-Planck approach to describe binary collisions between charged particles with a long-range interaction. A computational example is given illustrating the approach to equilibrium and the impact of the different terms. Then, a static electric field is applied in a new sample run. In this run, the electrons move in the z direction, parallel to the electric field. The first results show that all the electron distribution functions are non-Maxwellian. Furthermore, runaway electrons can carry a significant part of the total current density up to 20% of the total current density. Nevertheless, we note that the divergence free of the current density is not conserved. We introduce major changes in order to take into account the variation of the different moments of the ion distribution functions. We observe that the electron distribution functions are still non-Maxwellian. Runaway electrons are created and carry the current density. The core distribution stay at rest. As these electrons undergo less collisions, they increase the plasma conductivity. We make a parametric study. We fit the electron distribution function by two Maxwellian. We show that the time to reach the maximal current density is a key point. Thus, when we increase this time, we modify the temperatures. The current density plays a primary role. When the current density increases, all the moments of the distributions increase: electron density and mean velocity of the suprathermal distribution and the electron temperature of the core and
DEFF Research Database (Denmark)
Eriksen, Troels K; Karlsen, Eva; Spanget-Larsen, Jens
2015-01-01
The title compounds were investigated by means of Linear Dichroism (LD) IR spectroscopy on samples partially aligned in uniaxially stretched low-density polyethylene and by density functional theory calculations. Satisfactory overall agreement between observed and calculated vibrational wavenumbers...
Temperature calculations of heat loads in rotating target wheels exposed to high beam currents
International Nuclear Information System (INIS)
Greene, John P.; Gabor, Rachel; Neubauer, Janelle
2001-01-01
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
Temperature calculations of heat loads in rotating target wheels exposed to high beam currents
International Nuclear Information System (INIS)
Greene, J. P.; Gabor, R.; Neubauer, J.
2000-01-01
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
DEFF Research Database (Denmark)
Li, Xiao-Fen; Grivel, Jean-Claude; Abrahamsen, Asger B.
2012-01-01
We have numerically proved that the dependence of AC susceptibility χ of a E(J) power law superconducting thin disc on many parameters can be reduced to one penetration parameter h, with E the electric field and J the current density. Based on this result, we propose a way of measuring the critical...... current density Jc of superconducting thin films by AC susceptibility. Compared with the normally used method based on the peak of the imaginary part, our method uses a much larger range of the AC susceptibility curve, thus allowing determination of the temperature (T) dependence of Jc from a normally...
L. Braga, F.
2013-10-01
The solution of Grad-Shafranov equation determines the stationary behavior of fusion plasma inside a tokamak. To solve the equation it is necessary to know the toroidal current density profile. Recent works show that it is possible to determine a magnetohydrodynamic (MHD) equilibrium with reversed current density (RCD) profiles that presents magnetic islands. In this work we show analytical MHD equilibrium with a RCD profile and analyze the structure of the vacuum vector potential associated with these equilibria using the virtual casing principle.
Critical current densities and vortex dynamics in FeTexSe1-x single crystals
International Nuclear Information System (INIS)
Taen, T.; Tsuchiya, Y.; Nakajima, Y.; Tamegai, T.
2010-01-01
The critical current density and the normalized relaxation rate are reported in FeTe 0.59 Se 0.41 single crystal. Critical current density is of order of 10 5 A/cm 2 , which is comparable to that in Co-doped BaFe 2 As 2 . In low temperature and low field region, the vortex dynamics of this system is well defined by the collective creep theory, which is quite similar to Co-doped BaFe 2 As 2 reported before. We also discuss the origin of the anomaly in the field dependence of the relaxation rate.
International Nuclear Information System (INIS)
Shen, Weimin.
1992-08-01
Studies of magnetic fluctuation induced particle transport on Reversed Field Pinch plasmas were done on the Madison Symmetric Torus. Plasma current density and current density fluctuations were measured using a multi-coil magnetic probes. The low frequency (f parallel B r >. The result of zero net charged particle loss was obtained, meaning the flux is ambipolar. The ambipolarity of low frequency global tearing modes is satisfied through the phase relations determined by tearing instabilities. The ambipolarity of high frequency localized modes could be partially explained by the simple model of Waltz based on the radial average of small scale turbulence
International Nuclear Information System (INIS)
Stacey, W. M.
2001-01-01
Several series of model problem calculations have been performed to investigate the predicted effect of pumping, divertor configuration and fueling on the maximum achievable density in diverted tokamaks. Density limitations due to thermal instabilities (confinement degradation and multifaceted axisymmetric radiation from the edge) and to divertor choking are considered. For gas fueling the maximum achievable density is relatively insensitive to pumping (on or off), to the divertor configuration (open or closed), or to the location of the gas injection, although the gas fueling rate required to achieve this maximum achievable density is quite sensitive to these choices. Thermal instabilities are predicted to limit the density at lower values than divertor choking. Higher-density limits are predicted for pellet injection than for gas fueling
Particle-bearing currents in uniform density and two-layer fluids
Sutherland, Bruce R.; Gingras, Murray K.; Knudson, Calla; Steverango, Luke; Surma, Christopher
2018-02-01
Lock-release gravity current experiments are performed to examine the evolution of a particle bearing flow that propagates either in a uniform-density fluid or in a two-layer fluid. In all cases, the current is composed of fresh water plus micrometer-scale particles, the ambient fluid is saline, and the current advances initially either over the surface as a hypopycnal current or at the interface of the two-layer fluid as a mesopycnal current. In most cases the tank is tilted so that the ambient fluid becomes deeper with distance from the lock. For hypopycnal currents advancing in a uniform density fluid, the current typically slows as particles rain out of the current. While the loss of particles alone from the current should increase the current's buoyancy and speed, in practice the current's speed decreases because the particles carry with them interstitial fluid from the current. Meanwhile, rather than settling on the sloping bottom of the tank, the particles form a hyperpycnal (turbidity) current that advances until enough particles rain out that the relatively less dense interstitial fluid returns to the surface, carrying some particles back upward. When a hypopycnal current runs over the surface of a two-layer fluid, the particles that rain out temporarily halt their descent as they reach the interface, eventually passing through it and again forming a hyperpycnal current. Dramatically, a mesopycnal current in a two-layer fluid first advances along the interface and then reverses direction as particles rain out below and fresh interstitial fluid rises above.
An analytical calculation of the axial density profile for 1-d slab expansion
International Nuclear Information System (INIS)
Ho, D
1999-01-01
Obtaining an analytical expression for the axial density profile can provide us with a quick and convenient way to evaluate the density evolution for targets with different densities and dimensions. In this note, we show that such an analytical expression can be obtained based on the self-similar solutions and the method of characteristics for 1-D slab expansion
HIRFL-SSC trim coil currents calculation by conjugate gradients method
International Nuclear Information System (INIS)
Liu, W.
2005-01-01
For accelerating different kinds of ions to various energies, the HIRFL-SSC should form the corresponding isochronous magnetic field by its main coil and trim coils. Previously, there were errors in fitting the theoretical isochronous magnetic field in the small radius region, which led to some operation difficulties for ion acceleration in the inject region. After further investigation of the restrictive condition of the maximum current limitation, the trim coil currents for fitting the theoretical isochronous magnetic field were recalculated by the conjugate gradients method. Better results were obtained in the operation of HIRFL-SSC. This article introduces the procedure to calculate the trim coil currents. The calculation method of conjugate gradients is introduced and the fitting error is analysed. (author)
International Nuclear Information System (INIS)
Zhou Sumin; Wong, Terence Z.; Marks, Lawrence B.
2004-01-01
The concept of equivalent uniform dose (EUD) has been suggested as a means to quantitatively consider heterogeneous dose distributions within targets. Tumor cell density/function is typically assumed to be uniform. We herein propose to use 18 F-labeled 2-deoxyglucose (FDG) positron emission tomography (PET) tumor imaging activity as a surrogate marker for tumor cell density to allow the EUD concept to include intratumor heterogeneities and to study its effect on EUD calculation. Thirty-one patients with lung cancer who had computerized tomography (CT)-based 3D planning and PET imaging were studied. Treatment beams were designed based on the information from both the CT and PET scans. Doses were calculated in 3D based on CT images to reflect tissue heterogeneity. The EUD was calculated in two different ways: first, assuming a uniform tumor cell density within the tumor target; second, using FDG-PET activity (counts/cm 3 ) as a surrogate for tumor cell density at different parts of tumor to calculate the functional-imaging-weighted EUD (therefore will be labeled fEUD for convenience). The EUD calculation can be easily incorporated into the treatment planning process. For 28/31 patients, their fEUD and EUD differed by less than 6%. Twenty-one of these twenty-eight patients had tumor volumes 3 . In the three patients with larger tumor volume, the fEUD and EUD differed by 8%-14%. Incorporating information from PET imaging to represent tumor cell density in the EUD calculation is straightforward. This approach provides the opportunity to include heterogeneity in tumor function/metabolism into the EUD calculation. The difference between fEUD and EUD, i.e., whether including or not including the possible tumor cell density heterogeneity within tumor can be significant with large tumor volumes. Further research is needed to assess the usefulness of the fEUD concept in radiation treatment
Czech Academy of Sciences Publication Activity Database
Kubař, Tomáš; Jurečka, Petr; Černý, Jiří; Řezáč, Jan; Otyepka, M.; Valdes, Haydee; Hobza, Pavel
2007-01-01
Roč. 111, č. 26 (2007), s. 5642-5647 ISSN 1089-5639 R&D Projects: GA MŠk LC512; GA AV ČR IAA400550510; GA ČR(CZ) GD203/05/H001; GA ČR GA203/05/0009 Institutional research plan: CEZ:AV0Z40550506 Keywords : density functional theory * empirical dispersion-energy term * non-covalent interactions Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.918, year: 2007
On the estimation of the current density in space plasmas: Multi- versus single-point techniques
Perri, Silvia; Valentini, Francesco; Sorriso-Valvo, Luca; Reda, Antonio; Malara, Francesco
2017-06-01
Thanks to multi-spacecraft mission, it has recently been possible to directly estimate the current density in space plasmas, by using magnetic field time series from four satellites flying in a quasi perfect tetrahedron configuration. The technique developed, commonly called ;curlometer; permits a good estimation of the current density when the magnetic field time series vary linearly in space. This approximation is generally valid for small spacecraft separation. The recent space missions Cluster and Magnetospheric Multiscale (MMS) have provided high resolution measurements with inter-spacecraft separation up to 100 km and 10 km, respectively. The former scale corresponds to the proton gyroradius/ion skin depth in ;typical; solar wind conditions, while the latter to sub-proton scale. However, some works have highlighted an underestimation of the current density via the curlometer technique with respect to the current computed directly from the velocity distribution functions, measured at sub-proton scales resolution with MMS. In this paper we explore the limit of the curlometer technique studying synthetic data sets associated to a cluster of four artificial satellites allowed to fly in a static turbulent field, spanning a wide range of relative separation. This study tries to address the relative importance of measuring plasma moments at very high resolution from a single spacecraft with respect to the multi-spacecraft missions in the current density evaluation.
Magnetically filtered Faraday probe for measuring the ion current density profile of a Hall thruster
International Nuclear Information System (INIS)
Rovey, Joshua L.; Walker, Mitchell L.R.; Gallimore, Alec D.; Peterson, Peter Y.
2006-01-01
The ability of a magnetically filtered Faraday probe (MFFP) to obtain the ion current density profile of a Hall thruster is investigated. The MFFP is designed to eliminate the collection of low-energy, charge-exchange (CEX) ions by using a variable magnetic field as an ion filter. In this study, a MFFP, Faraday probe with a reduced acceptance angle (BFP), and nude Faraday probe are used to measure the ion current density profile of a 5 kW Hall thruster operating over the range of 300-500 V and 5-10 mg/s. The probes are evaluated on a xenon propellant Hall thruster in the University of Michigan Large Vacuum Test Facility at operating pressures within the range of 4.4x10 -4 Pa Xe (3.3x10 -6 Torr Xe) to 1.1x10 -3 Pa Xe (8.4x10 -6 Torr Xe) in order to study the ability of the Faraday probe designs to filter out CEX ions. Detailed examination of the results shows that the nude probe measures a greater ion current density profile than both the MFFP and BFP over the range of angular positions investigated for each operating condition. The differences between the current density profiles obtained by each probe are attributed to the ion filtering systems employed. Analysis of the results shows that the MFFP, operating at a +5 A solenoid current, provides the best agreement with flight-test data and across operating pressures
International Nuclear Information System (INIS)
Raya, Alfredo; Reyes, Edward
2010-01-01
We calculate the condensate and the vacuum current density induced by external static magnetic fields in (2+1) dimensions. At the perturbative level, we consider an exponentially decaying magnetic field along one Cartesian coordinate. Nonperturbatively, we obtain the fermion propagator in the presence of a uniform magnetic field by solving the Schwinger-Dyson equation in the rainbow-ladder approximation. In the large flux limit, we observe that both these quantities, either perturbative (inhomogeneous) and nonperturbative (homogeneous), are proportional to the external field, in agreement with early expectations.
Large Eddy Simulations of Compositional Density Currents Flowing Over a Mobile Bed
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
Hinuma, Yoyo; Hayashi, Hiroyuki; Kumagai, Yu; Tanaka, Isao; Oba, Fumiyasu
2017-09-01
High-throughput first-principles calculations based on density functional theory (DFT) are a powerful tool in data-oriented materials research. The choice of approximation to the exchange-correlation functional is crucial as it strongly affects the accuracy of DFT calculations. This study compares performance of seven approximations, six of which are based on Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) with and without Hubbard U and van der Waals corrections (PBE, PBE+U, PBED3, PBED3+U, PBEsol, and PBEsol+U), and the strongly constrained and appropriately normed (SCAN) meta-GGA on the energetics and crystal structure of elementary substances and binary oxides. For the latter, only those with closed-shell electronic structures are considered, examples of which include C u2O , A g2O , MgO, ZnO, CdO, SnO, PbO, A l2O3 , G a2O3 , I n2O3 , L a2O3 , B i2O3 , Si O2 , Sn O2 , Pb O2 , Ti O2 , Zr O2 , Hf O2 , V2O5 , N b2O5 , T a2O5 , Mo O3 , and W O3 . Prototype crystal structures are selected from the Inorganic Crystal Structure Database (ICSD) and cation substitution is used to make a set of existing and hypothetical oxides. Two indices are proposed to quantify the extent of lattice and internal coordinate relaxation during a calculation. The former is based on the second invariant and determinant of the transformation matrix of basis vectors from before relaxation to after relaxation, and the latter is derived from shifts of internal coordinates of atoms in the unit cell. PBED3, PBEsol, and SCAN reproduce experimental lattice parameters of elementary substances and oxides well with few outliers. Notably, PBEsol and SCAN predict the lattice parameters of low dimensional structures comparably well with PBED3, even though these two functionals do not explicitly treat van der Waals interactions. SCAN gives formation enthalpies and Gibbs free energies closest to experimental data, with mean errors (MEs) of 0.01 and -0.04 eV, respectively, and root
Crack problem in superconducting cylinder with exponential distribution of critical-current density
Zhao, Yufeng; Xu, Chi; Shi, Liang
2018-04-01
The general problem of a center crack in a long cylindrical superconductor with inhomogeneous critical-current distribution is studied based on the extended Bean model for zero-field cooling (ZFC) and field cooling (FC) magnetization processes, in which the inhomogeneous parameter η is introduced for characterizing the critical-current density distribution in inhomogeneous superconductor. The effect of the inhomogeneous parameter η on both the magnetic field distribution and the variations of the normalized stress intensity factors is also obtained based on the plane strain approach and J-integral theory. The numerical results indicate that the exponential distribution of critical-current density will lead a larger trapped field inside the inhomogeneous superconductor and cause the center of the cylinder to fracture more easily. In addition, it is worth pointing out that the nonlinear field distribution is unique to the Bean model by comparing the curve shapes of the magnetization loop with homogeneous and inhomogeneous critical-current distribution.
Current-induced spin polarization in InGaAs and GaAs epilayers with varying doping densities
Luengo-Kovac, M.; Huang, S.; Del Gaudio, D.; Occena, J.; Goldman, R. S.; Raimondi, R.; Sih, V.
2017-11-01
The current-induced spin polarization and momentum-dependent spin-orbit field were measured in InxGa1 -xAs epilayers with varying indium concentrations and silicon doping densities. Samples with higher indium concentrations and carrier concentrations and lower mobilities were found to have larger electrical spin generation efficiencies. Furthermore, current-induced spin polarization was detected in GaAs epilayers despite the absence of measurable spin-orbit fields, indicating that the extrinsic contributions to the spin-polarization mechanism must be considered. Theoretical calculations based on a model that includes extrinsic contributions to the spin dephasing and the spin Hall effect, in addition to the intrinsic Rashba and Dresselhaus spin-orbit coupling, are found to reproduce the experimental finding that the crystal direction with the smaller net spin-orbit field has larger electrical spin generation efficiency and are used to predict how sample parameters affect the magnitude of the current-induced spin polarization.
Park, Young-Joon; Andleigh, Vaibhav K.; Thompson, Carl V.
1999-04-01
An electromigration model is developed to simulate the reliability of Al and Al-Cu interconnects. A polynomial expression for the free energy of solution by Murray [Int. Met. Rev. 30, 211 (1985)] was used to calculate the chemical potential for Al and Cu while the diffusivities were defined based on a Cu-trapping model by Rosenberg [J. Vac. Sci. Technol. 9, 263 (1972)]. The effects of Cu on stress evolution and lifetime were investigated in all-bamboo and near-bamboo stud-to-stud structures. In addition, the significance of the effect of mechanical stress on the diffusivity of both Al and Cu was determined in all-bamboo and near-bamboo lines. The void nucleation and growth process was simulated in 200 μm, stud-to-stud lines. Current density scaling behavior for void-nucleation-limited failure and void-growth-limited failure modes was simulated in long, stud-to-stud lines. Current density exponents of both n=2 for void nucleation and n=1 for void growth failure modes were found in both pure Al and Al-Cu lines. Limitations of the most widely used current density scaling law (Black's equation) in the analysis of the reliability of stud-to-stud lines are discussed. By modifying the input materials properties used in this model (when they are known), this model can be adapted to predict the reliability of other interconnect materials such as pure Cu and Cu alloys.
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.
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.
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.
Critical current densities in thick yttrium-barium cuprate (1-2-3) films
International Nuclear Information System (INIS)
Ryvkina, G.G.; Gorlanov, S.F.; Vedernikov, G.E.; Telegin, A.B.; Ryabin, V.A.; Khodos, M.Ya.
1993-01-01
The study of critical current densities j c of oxide superconductors and their thick films is a very important practical task because the value of j c is one of the main criteria for their utilization in modern cryoelectronics. For most devices based on the Josephson effect, the value of j c ∼ 10 2 - 10 3 A/cm 2 is acceptable, which is easily attainable for polycrystalline thick films obtained by stenciling. The study of the current-transport phenomenon involves a number of difficulties, especially for direct current, because both the sample itself and the lead-in contacts are resistance-heated during the measurements, which, in turn, results in lower values of the j c . Measurements with pulsed currents allow one to lower the power that is applied to the sample; the heat that is released in the sample is reduced, in comparison to measurements with direct current, by a factor of the pulsed-current duty cycle. In addition, measurements with direct current detects only the appearance of resistance; it provides no information on the rest of the transition from the normal to the superconductive state, i.e., on the so-called 'tail' of the transition. In this work, the authors studied critical current densities of thick HTSC yttrium-barium cuprate films of the 1-2-3 composition using pulsed current
VENUS+δf - A bootstrap current calculation module for 3D configurations
International Nuclear Information System (INIS)
Isaev, M.Yu.; Brunner, S.; Cooper, W.A.; Tran, T.M.; Bergmann, A.; Beidler, C.D.; Geiger, J.; Maassberg, H.; Nuehrenberg, J.; Schmidt, M.
2005-01-01
We present a new 3D code VENUS+δf for neoclassical transport calculations in nonaxisymmetric toroidal systems. Numerical drift orbits from the original VENUS code and the δf method for tokamak transport calculations are combined. The first results obtained with VENUS+δf are compared with neoclassical theory for different collisional regimes in a JT-60 tokamak test case with monoenergetic particles and with a Maxwellian distribution. Benchmarks with DKES code results for the bootstrap current in the W7X configuration as well as further VENUS+δf developments are discussed. (author)
Pyroclastic Density Current Hazards in the Auckland Volcanic Field, New Zealand
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
International Nuclear Information System (INIS)
Caracappa, Peter F.; Xu, X. George; Gu, Jianwei
2011-01-01
The comparatively high dose and increasing frequency of computed tomography (CT) examinations have spurred the development of techniques for reducing radiation dose to imaging patients. Among these is the application of tube current modulation (TCM), which can be applied either longitudinally along the body or rotationally along the body, or both. Existing computational models for calculating dose from CT examinations do not include TCM techniques. Dose calculations using Monte Carlo methods have been previously prepared for constant-current rotational exposures at various positions along the body and for the principle exposure projections for several sets of computational phantoms, including adult male and female and pregnant patients. Dose calculations from CT scans with TCM are prepared by appropriately weighting the existing dose data. Longitudinal TCM doses can be obtained by weighting the dose at the z-axis scan position by the relative tube current at that position. Rotational TCM doses are weighted using the relative organ doses from the principle projections as a function of the current at the rotational angle. Significant dose reductions of 15% to 25% to fetal tissues are found from simulations of longitudinal TCM schemes to pregnant patients of different gestational ages. Weighting factors for each organ in rotational TCM schemes applied to adult male and female patients have also been found. As the application of TCM techniques becomes more prevalent, the need for including TCM in CT dose estimates will necessarily increase. (author)
Lower hybrid current drive at ITER-relevant high plasma densities
International Nuclear Information System (INIS)
Cesario, R.; Amicucci, L.; Cardinali, A.; Castaldo, C.; Marinucci, M.; Panaccione, L.; Pericoli-Ridolfini, V.; Tuccillo, A. A.; Tudisco, O.; Calabro, G.
2009-01-01
Recent experiments indicated that a further non-inductive current, besides bootstrap, should be necessary for developing advanced scenario for ITER. The lower hybrid current drive (LHCD) should provide such tool, but its effectiveness was still not proved in operations with ITER-relevant density of the plasma column periphery. Progress of the LH deposition modelling is presented, performed considering the wave physics of the edge, and different ITER-relevant edge parameters. Operations with relatively high edge electron temperatures are expected to reduce the LH || spectral broadening and, consequently, enabling the LH power to propagate also in high density plasmas ( || is the wavenumber component aligned to the confinement magnetic field). New results of FTU experiments are presented, performed by following the aforementioned modeling: they indicate that, for the first time, the LHCD conditions are established by operating at ITER-relevant high edge densities.
Induced critical current density limit of Ag sheathed Bi-2223 tape conductor
International Nuclear Information System (INIS)
Ogiwara, H.; Satou, M.; Yamada, Y.; Kitamura, T.; Hasegawa, T.
1994-01-01
The authors have already reported the best critical current density of 66,000 A/cm 2 with an Ag sheathed Bi-2223 tape conductor. The Brick-wall model is for explaining the current transport mechanism of this conductor. The model has its roots in the fact that the Bi-2223 tape core is a complicated stack of crystals which have a mica-flake structure. The orientation of the crystals which have a mica-flake structure. The orientation of the crystals seriously affects the current transport capability. Moreover, the contacts between the stacking crystals are very important. The transport current flows dividing into many branch paths. Under high magnetic field, the different paths experienced different electromagnetic forces. Differences between the electromagnetic forces on the different crystals can affect the contacts so as to increase resistivity and decrease overall critical current density of the tape. This effect can foretell the limit of the critical current density obtainable with these kinds of conductors
The effect of plasma collisionality on pedestal current density formation in DIII-D
Energy Technology Data Exchange (ETDEWEB)
Thomas, D M; Leonard, A W; Osborne, T H; Groebner, R J; West, W P; Burrell, K H [General Atomics, PO Box 85608, San Diego, California 92186-5608 (United States)
2006-05-15
The evolution and performance limits for the pedestal in H-mode are dependent on the two main drive terms for instability: namely the edge pressure gradient and the edge current density. These terms are naturally coupled though neoclassical (Pfirsch-Schluter and bootstrap) effects. On DIII-D, local measurements of the edge current density are made using an injected lithium beam in conjunction with Zeeman polarimetry and compared with pressure profile measurements made with other diagnostics. These measurements have confirmed the close spatial and temporal correlation that exists between the measured current density and the edge pressure in H- and QH-mode pedestals, where substantial pressure gradients exist. In the present work we examine the changes in the measured edge current for DIII-D pedestals which have a range of values for the ion and electron collisionalities {l_brace}{upsilon}{sub i}*,{upsilon}{sub e}*{r_brace} due to fuelling effects. Such changes in the collisionality in the edge are expected to significantly alter the level of the bootstrap current from the value predicted from the collisionless limit and therefore should correspondingly alter the pedestal stability limits. We find a clear decrease in measured current as {nu} increases, even for discharges having similar edge pressure gradients.
Nernst-Planck modeling of multicomponent ion transport in a Nafion membrane at high current density
Moshtari Khah, S.; Oppers, N.A.W.; de Groot, M.T.; Keurentjes, J.T.F.; Schouten, J.C.; van der Schaaf, J.
A mathematical model of multicomponent ion transport through a cation-exchange membrane is developed based on the Nernst–Planck equation. A correlation for the non-linear potential gradient is derived from current density relation with fluxes. The boundary conditions are determined with the Donnan
Characteristics of PEMFC operating at high current density with low external humidification
International Nuclear Information System (INIS)
Fan, Linhao; Zhang, Guobin; Jiao, Kui
2017-01-01
Highlights: • PEMFC with low humidity and high current density is studied by numerical simulation. • At high current density, water production lowers external humidification requirement. • A steady anode circulation status without external humidification is demonstrated. • The corresponding detailed internal water transfer path in the PEMFC is illustrated. • Counter-flow is superior to co-flow at low anode external humidification. - Abstract: A three-dimensional multiphase numerical model for proton exchange membrane fuel cell (PEMFC) is developed to study the fuel cell performance and water transport properties with low external humidification. The results show that the sufficient external humidification is necessary to prevent the polymer electrolyte dehydration at low current density, while at high current density, the water produced in cathode CL is enough to humidify the polymer electrolyte instead of external humidification by flowing back and forth between the anode and cathode across the membrane. Furthermore, a steady anode circulation status without external humidification is demonstrated in this study, of which the detailed internal water transfer path is also illustrated. Additionally, it is also found that the water balance under the counter-flow arrangement is superior to co-flow at low anode external humidification.
Transition from Fowler-Nordheim field emission to space charge limited current density
International Nuclear Information System (INIS)
Feng, Y.; Verboncoeur, J. P.
2006-01-01
The Fowler-Nordheim law gives the current density extracted from a surface under strong fields, by treating the emission of electrons from a metal-vacuum interface in the presence of an electric field normal to the surface as a quantum mechanical tunneling process. Child's law predicts the maximum transmitted current density by considering the space charge effect. When the electric field becomes high enough, the emitted current density will be limited by Child's law. This work analyzes the transition of the transmitted current density from the Fowler-Nordheim law to Child's law space charge limit using a one-dimensional particle-in-cell code. Also studied is the response of the emission model to strong electric fields near the transition point. We find the transition without geometrical effort is smooth and much slower than reported previously [J. P. Barbour, W. W. Dolan, J. K. Trolan, E. E. Martin, and W. P. Dyke, Phys. Rev. 92, 45 (1953)]. We analyze the effects of geometric field enhancement and work function on the transition. Using our previous model for effective field enhancement [Y. Feng and J. P. Verboncoeur, Phys. Plasmas 12, 103301 (2005)], we find the geometric effect dominates, and enhancement β>10 can accelerate the approach to the space charge limit at practical electric field. A damped oscillation near the local plasma frequency is observed in the transient system response
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...
Magnetic penetration depth δ o and critical current density in Y-BA-Cu-O crystals
International Nuclear Information System (INIS)
Zavaritsky, N.V.; Zavaritsky, V.N.
1989-01-01
Magnetic penetration depthδ o ∼1.03 10 - 5 cm and critical current density (j c = 0.5 divided-by 1 x 10 5 A/cm 2 at T/T ∼0.98) are determined from low-field do magnetization measurements on Y 1 Ba 2 Cu 3 O 7 - crystals
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
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.)
Density functional theory calculations of the water interactions with ZrO2 nanoparticles Y2O3 doped
Subhoni, Mekhrdod; Kholmurodov, Kholmirzo; Doroshkevich, Aleksandr; Asgerov, Elmar; Yamamoto, Tomoyuki; Lyubchyk, Andrei; Almasan, Valer; Madadzada, Afag
2018-03-01
Development of a new electricity generation techniques is one of the most relevant tasks, especially nowadays under conditions of extreme growth in energy consumption. The exothermic heterogeneous electrochemical energy conversion to the electric energy through interaction of the ZrO2 based nanopowder system with atmospheric moisture is one of the ways of electric energy obtaining. The questions of conversion into the electric form of the energy of water molecules adsorption in 3 mol% Y2O3 doped ZrO2 nanopowder systems were investigated using the density functional theory calculations. The density functional theory calculations has been realized as in the Kohn-Sham formulation, where the exchange-correlation potential is approximated by a functional of the electronic density. The electronic density, total energy and band structure calculations are carried out using the all-electron, full potential, linear augmented plane wave method of the electronic density and related approximations, i.e. the local density, the generalized gradient and their hybrid approximations.
Nandi, Prithwish Kumar; Valsakumar, M C; Chandra, Sharat; Sahu, H K; Sundar, C S
2010-09-01
We calculate properties like equilibrium lattice parameter, bulk modulus and monovacancy formation energy for nickel (Ni), iron (Fe) and chromium (Cr) using Kohn-Sham density functional theory (DFT). We compare the relative performance of local density approximation (LDA) and generalized gradient approximation (GGA) for predicting such physical properties for these metals. We also make a relative study between two different flavors of GGA exchange correlation functional, namely PW91 and PBE. These calculations show that there is a discrepancy between DFT calculations and experimental data. In order to understand this discrepancy in the calculation of vacancy formation energy, we introduce a correction for the surface intrinsic error corresponding to an exchange correlation functional using the scheme implemented by Mattsson et al (2006 Phys. Rev. B 73 195123) and compare the effectiveness of the correction scheme for Al and the 3d transition metals.
Taylor Series Trajectory Calculations Including Oblateness Effects and Variable Atmospheric Density
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.
International Nuclear Information System (INIS)
Ravindran, P.; Fast, L.; Korzhavyi, P.A.; Johansson, B.; Wills, J.; Eriksson, O.
1998-01-01
A theoretical formalism to calculate the single crystal elastic constants for orthorhombic crystals from first principle calculations is described. This is applied for TiSi 2 and we calculate the elastic constants using a full potential linear muffin-tin orbital method using the local density approximation (LDA) and generalized gradient approximation (GGA). The calculated values compare favorably with recent experimental results. An expression to calculate the bulk modulus along crystallographic axes of single crystals, using elastic constants, has been derived. From this the calculated linear bulk moduli are found to be in good agreement with the experiments. The shear modulus, Young's modulus, and Poisson's ratio for ideal polycrystalline TiSi 2 are also calculated and compared with corresponding experimental values. The directional bulk modulus and the Young's modulus for single crystal TiSi 2 are estimated from the elastic constants obtained from LDA as well as GGA calculations and are compared with the experimental results. The shear anisotropic factors and anisotropy in the linear bulk modulus are obtained from the single crystal elastic constants. From the site and angular momentum decomposed density of states combined with a charge density analysis and the elastic anisotropies, the chemical bonding nature between the constituents in TiSi 2 is analyzed. The Debye temperature is calculated from the average elastic wave velocity obtained from shear and bulk modulus as well as the integration of elastic wave velocities in different directions of the single crystal. The calculated elastic properties are found to be in good agreement with experimental values when the generalized gradient approximation is used for the exchange and correlation potential. copyright 1998 American Institute of Physics
Theory and numerical calculation of the acoustic field exerted by eddy-current forces
Energy Technology Data Exchange (ETDEWEB)
Kawashima, K.
1976-01-01
The equations for calculating the acoustic field produced within a nonmagnetic metal by interaction of eddy currents with a static magnetic field were obtained on the assumptions (1) an ultrasonic wave is generated by the electromagentic force through classical and macroscopic phenomena; (2) the electric, magnetic, and elastic properties of the metal are linear, isotropic, and homogeneous throughout the metal, which occupies semi-infinite space; (3) the whole system is axially symmetric; and (4) eddy currents and elastic waves show a steady-state sinusoidal variation. The acoustic field produced by a specific electromagnetic ultrasonic transducer with axial symmetry was calculated numerically, and the results showed a well-defined ultrasonic wave beam, which was narrower than had been expected from the size of the transducer. (auth)
International Nuclear Information System (INIS)
Carpenter, K.H.
1976-11-01
A description is given of FORTRAN programs for transient eddy current calculations in thin, non-magnetic conductors using a perturbation-polynomial expansion technique. Basic equations are presented as well as flow charts for the programs implementing them. The implementation is in two steps--a batch program to produce an intermediate data file and interactive programs to produce graphical output. FORTRAN source listings are included for all program elements, and sample inputs and outputs are given for the major programs
International Nuclear Information System (INIS)
Higuchi, M.; Onuki, Y.; Osaka Univ., Toyonaka; Hasegawa, A.
1998-01-01
A new single-particle equation of the Kohn-Sham-Dirac type is derived from a relativistic current- and spin-density functional theory (RCSDFT), and is here applied to the calculations of the atomic structures of the rare-earth elements. Both the relativistic effects and the magnetic effects are taken into account on an equal footing, and the numerical calculation is carried out by modifying the method of Cortona et al. Because of the presence of the effective magnetic field, the degeneracies in all orbits are completely resolved like the Zeeman splittings. Total spin and orbital angular momenta over all the occupied states are shown to agree reasonably well with the Hund's rules for the rare-earth ions. (orig.)
International Nuclear Information System (INIS)
Kurihara, Kenichi
1997-11-01
Plasma current density distribution is one of the most important controlled variables to determine plasma performance of energy confinement and stability in a tokamak. However, its reproduction by using magnetic measurements solely is recognized to yield an ill-posed problem. A method to presume the formulas giving profiles of plasma pressure and current has been adopted to regularize the ill-posedness, and hence it has been reported the current density distribution can be reproduced as a solution of Grad-Shafranov equation within a certain accuracy. In order to investigate its strict reproducibility from magnetic measurements in this inverse problem, a new method of 'bounded-eigenfunction expansion' is introduced, and it was found that the reproducibility directly corresponds to the independence of a series of the special function. The results from various investigations in an aspect of applied mathematics concerning this inverse problem are presented in detail. (author)
Imaging of current density distributions with a Nb weak-link scanning nano-SQUID microscope
Shibata, Yusuke; Nomura, Shintaro; Kashiwaya, Hiromi; Kashiwaya, Satoshi; Ishiguro, Ryosuke; Takayanagi, Hideaki
2015-10-01
Superconducting quantum interference devices (SQUIDs) are accepted as one of the highest magnetic field sensitive probes. There are increasing demands to image local magnetic fields to explore spin properties and current density distributions in a two-dimensional layer of semiconductors or superconductors. Nano-SQUIDs have recently attracting much interest for high spatial resolution measurements in nanometer-scale samples. Whereas weak-link Dayem Josephson junction nano-SQUIDs are suitable to miniaturization, hysteresis in current-voltage (I-V) characteristics that is often observed in Dayem Josephson junction is not desirable for a scanning microscope. Here we report on our development of a weak-link nano-SQUIDs scanning microscope with small hysteresis in I-V curve and on reconstructions of two-dimensional current density vector in two-dimensional electron gas from measured magnetic field.
Directory of Open Access Journals (Sweden)
M. Bouhram
2002-03-01
Full Text Available The Interball-2 spacecraft travels at altitudes extending up to 20 000 km, and becomes positively charged due to the low-plasma densities encountered and the photoemission on its sunlit surface. Therefore, a knowledge of the spacecraft potential Fs is required for correcting accurately thermal ion measurements on Interball-2. The determination of Fs is based on the balance of currents between escaping photoelectrons and incoming plasma electrons. A three-dimensional model of the potential structure surrounding Interball-2, including a realistic geometry and neglecting the space-charge densities, is used to find, through particle simulations, current-voltage relations of impacting plasma electrons Ie (Fs and escaping photoelectrons Iph (Fs . The inferred relations are compared to analytic relationships in order to quantify the effects of the spacecraft geometry, the ambient magnetic field B0 and the electron temperature Te . We found that the complex geometry has a weak effect on the inferred currents, while the presence of B0 tends to decrease their values. Providing that the photoemission saturation current density Jph0 is known, a relation between Fs and the plasma density Ne can be derived by using the current balance. Since Jph0 is critical to this process, simultaneous measurements of Ne from Z-mode observations in the plasmapause, and data on the potential difference Fs - Fp between the spacecraft and an electric probe (p are used in order to reverse the process. A value Jph0 ~ = 32 µAm-2 is estimated, close to laboratory tests, but less than typical measurements in space. Using this value, Ne and Fs can be derived systematically from electric field measurements without any additional calculation. These values are needed for correcting the distributions of low-energy ions measured by the Hyperboloid experiment on Interball-2. The effects of the potential structure on ion trajectories reaching Hyperboloid are discussed
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.
International Nuclear Information System (INIS)
Ribeiro, M.
2015-01-01
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
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
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.
International Nuclear Information System (INIS)
Koops, Hans W.P.
2013-01-01
Focused electron beam induced deposition is a novel bottom up nano-structurization technology. An electron beam of high power density is used to generate nano- structures with dimensions > 20 nm, but being composed from amorphous or nanogranular materials with crystals of 2 to 5 nm diameter embedded in a Fullerene matrix. Those compounds are generated in general by secondary or low energy electrons in layers of inorganic, organic, organometallic compounds absorbed to the sample. Those are converted into nanogranular materials by the electron beam following chemical and physical laws, as given by 'Mother Nature'. Metals and amorphous mixtures of chemical compounds from metals are normal resistors, which can carry a current density J 2 . Nanogranular composites like Au/C or Pt/C with metal nanocrystals embedded in a Fullerene matrix have hopping conduction with 0-dimensional Eigen-value characteristics and show 'anomalous electron transport' and can carry 'Giant Current Densities' with values from > 1 MA/cm 2 to 0.1 GA/cm 2 without destruction of the materials. However the area connecting the nanogranular material with a metal with a 3-dimensional electron gas needs to be designed, that the flowing current is reduced to the current density values which the 3-D metal can support without segregation. The basis for a theoretical explanation of the phenomenon can be geometry quantization for Coulomb blockade, of electron surface orbitals around the nanocrystals, hopping conduction, and the limitation of the density of states for phonons in geometry confined non percolated granular materials with strong difference in mass and orientation. Several applications in electronics, signal generators, light sources, detectors, and solar energy harvesting are suggested. (author)
International Nuclear Information System (INIS)
Ayikoglu, A.
2008-01-01
The molecular structure, vibrational frequencies and corresponding vibrational assignments of tetrafluoro isophthalonitrile (TFPN) in the ground state have been calculated using the Hartree-Fock (HF) and density functional methods (B3LYP) with 6-311++G (d, p) basis set. The calculations were utilized in the CS symmetry of TFPN. The obtained vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) were seen to be in good agreement with the experimental data. The comparison of the observed and calculated results showed that the B3LYP method is superior to the HF method for both the vibrational frequencies and geometric parameters
International Nuclear Information System (INIS)
Wortis, R.; Song Yun; Atkinson, W.A.
2008-01-01
With the goal of measuring localization in disordered interacting systems, we examine the finite-size scaling of the geometrically averaged density of states calculated from the local Green's function with finite energy resolution. Our results show that, unlike in a simple energy binning procedure, there is no limit in which the finite energy resolution is irrelevant
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...
Real-time control of the current density and pressure profiles in Jet
International Nuclear Information System (INIS)
Mazon, D.; Moreau, D.; Litaudon, X.; Joffrin, E.; Laborde, L.; Zabeo, L.; Crisanti, F.; Riva, M.; Felton, R.; Murari, A.; Tala, T.
2003-01-01
In order to ultimately control internal transport barriers during advanced operation scenarios, new algorithms using a truncated singular value decomposition of a linearized model operator have been implemented in the JET real-time controller, with the potentiality of retaining the distributed nature of plasma parameter profiles. First experiments using the simplest, lumped-parameter, version of this technique have been dedicated to the feedback control of the current density profile in a negative shear plasma using three heating and current drive actuators, namely neutral beam injection (NBI), ion cyclotron resonant frequency heating (ICRH) and lower hybrid current drive (LHCD). Successful control of the safety factor profile has been achieved on the time scale of the current redistribution time, first during an extended preheat phase with only LHCD as actuator and, then, in quasi steady-state conditions during the main heating phase of a discharge, using the three heating and current drive actuators
Full-wave calculation of fast-wave current drive in tokamaks including kparallel upshifts
International Nuclear Information System (INIS)
Jaeger, E.F.; Batchelor, D.B.
1991-01-01
Numerical calculations of fast-wave current drive (FWCD) efficiency have generally been of two types: ray tracing or global wave calculations. Ray tracing shows that the projection of the wave number (k parallel) along the magnetic field can vary greatly over a ray trajectory, particularly when the launch point is above or below the equatorial plane. As the wave penetrates toward the center of the plasma, k parallel increases, causing a decrease in the parallel phase speed and a corresponding decrease in the current drive efficiency, γ. But the assumptions of geometrical optics, namely short wavelength and strong single-pass absorption, are not greatly applicable in FWCD scenarios. Eigenmode structure, which is ignored in ray tracing, can play an important role in determining electric field strength and Landau damping rates. In such cases, a full-wave or global solution for the wave fields is desirable. In full-wave calculations such as ORION k parallel appear as a differential operator (rvec B·∇) in the argument of the plasma dispersion function. Since this leads to a differential system of infinite order, such codes of necessity assume k parallel ∼ k var-phi = const, where k var-phi is the toroidal wave number. Thus, it is not possible to correctly include effects of the poloidal magnetic field on k parallel. The problem can be alleviated by expressing the electric field as a superposition of poloidal modes, in which case k parallel is purely algebraic. This paper describes a new full-wave calculation, Poloidal Ion Cyclotron Expansion Solution, which uses poloidal and toroidal mode expansions to solve the wave equation in general flux coordinates. The calculation includes a full solution for E parallel and uses a reduced-order form of the plasma conductivity tensor to eliminate numerical problems associated with resolution of the very short wavelength ion Bernstein wave
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.
Numerical calculation of high frequency fast wave current drive in a reactor grade tokamak
International Nuclear Information System (INIS)
Ushigusa, Kenkichi; Hamamatsu, Kiyotaka
1988-02-01
A fast wave current drive with a high frequency is estimated for a reactor grade tokamak by the ray tracing and the quasi-linear Fokker-Planck calculations with an assumption of single path absorption. The fast wave can drive RF current with the drive efficiency of η CD = n-bar e (10 19 m -3 )I RC (A)R(m)/P RF (W) ∼ 3.0 when the wave frequency is selected to be f/f ci > 7. A sharp wave spectrum and a ph|| >/υ Te ∼ 3.0 are required to obtain a good efficiency. A center peaked RF current profile can be formed with an appropriate wave spectrum even in the high temperature plasma. (author)
Burg, G William; Prasad, Nitin; Fallahazad, Babak; Valsaraj, Amithraj; Kim, Kyounghwan; Taniguchi, Takashi; Watanabe, Kenji; Wang, Qingxiao; Kim, Moon J; Register, Leonard F; Tutuc, Emanuel
2017-06-14
We demonstrate gate-tunable resonant tunneling and negative differential resistance between two rotationally aligned bilayer graphene sheets separated by bilayer WSe 2 . We observe large interlayer current densities of 2 and 2.5 μA/μm 2 and peak-to-valley ratios approaching 4 and 6 at room temperature and 1.5 K, respectively, values that are comparable to epitaxially grown resonant tunneling heterostructures. An excellent agreement between theoretical calculations using a Lorentzian spectral function for the two-dimensional (2D) quasiparticle states, and the experimental data indicates that the interlayer current stems primarily from energy and in-plane momentum conserving 2D-2D tunneling, with minimal contributions from inelastic or non-momentum-conserving tunneling. We demonstrate narrow tunneling resonances with intrinsic half-widths of 4 and 6 meV at 1.5 and 300 K, respectively.
Puzach, S. V.; Suleykin, E. V.; Akperov, R. G.; Nguyen, T. D.
2017-11-01
A new experimental-theoretical approach to the toxic gases concentrations assessment in case of fire indoors is offered. The analytical formulas for calculation of CO average volume density are received. These formulas do not contain the geometrical sizes of the room and surfaces dimensions of combustible materials and, therefore, are valid under conditions of as a small-scale fire as a large-scale fire. A small-scale experimental installation for modeling fire thermal and gas dynamics in the closed or open thermodynamic system has been designed. The results of the experiments on determining dependencies of CO average volume density from average volume temperature and oxygen average volume density as well as dependencies of specific coefficients of CO emission and specific mass rates of the combustible material gasification from the time of tests during the burning of wood, transformer oil and PVC cables shield are presented. The results of numerical experiments on CO density calculation in small and large scale rooms using the proposed analytical solutions, integral, zone and field models for calculation of fire thermal and gas dynamics are presented. The comparison with the experimental data obtained by the authors and given in the literature has been performed. It is shown that CO density calculation in the full-scale room at the incipient stage of the fire can be carried out taking into account only the experimental dependences of CO from temperature or O2 density, that have been obtained from small-scale experiments. Therefore the solution of the equation of carbon monoxide mass conservation law is not necessary.
International Nuclear Information System (INIS)
Okuducu, S.; Sarac, H.; Akti, N. N.; Boeluekdemir, M. H.; Tel, E.
2010-01-01
In this study the nuclear energy level density based on nuclear collective excitation mechanism has been identified in terms of the low-lying collective level bands at near the neutron binding energy. Nuclear level density parameters of some light deformed medical radionuclides used widely in medical applications have been calculated by using different collective excitation modes of observed nuclear spectra. The calculated parameters have been used successfully in estimation of the neutron-capture cross section basic data for the production of new medical radionuclides. The investigated radionuclides have been considered in the region of mass number 40< A< 100. The method used in the present work assumes equidistance spacing of the collective coupled state bands of the interest radionuclides. The present calculated results have been compared with the compiled values from the literatures for s-wave neutron resonance data.
Confinement studies of a high current density RFP in the Extrap T1 Upgrade device
International Nuclear Information System (INIS)
Drake, J.R.; Brzozowski, J.H.; Brunsell, P.; Hellblom, G.; Karlsson, P.; Mazur, S.; Nordlund, P.; Welander, A.; Zastrow, K.D.
1992-01-01
Confinement studies have been carried out on the Extrap T1 device operated in the reversed field pinch (RFP) mode. Extrap T1 is a small device with a major radius of R=0.5 m and a high aspect ratio, R/a=8.9. For these experiments, the device has been operated with a resistive shell with measured, toroidally-averaged flux penetration times of τ sv = 500μs (vertical) and τ sR =300μs (radial). The pulse lengths are about 600 μs, which is slightly longer than the shell penetration time. The purpose of these experiments is to study energy confinement in a high aspect-ratio, high current-density RFP device with a resistive shell. The device can be operated with high current densities which exceed 20 MAm -2 on axis. For these discharges, the average electron density is relatively high, ≅ 1x10 20 m -3 . Therefore, although the average current density exceeds 5 MAm -2 , the important parameter / ≅ I/N is maintained less than 1x10 -13 Am, where N is the line density. The plasma diagnostics for the device include a single chord CO 2 laser interferometer ( ), single point Thomson scattering (T e , n o ), VUV and visible spectroscopy (T e , Z eff ) surface barrier diodes for soft X-ray measurements (T e ), bolometry (P rad ), surface probes (Γ p ,T i ) and comprehensive magnetic diagnostics for both equilibrium and magnetic fluctuation studies. (author) 5 refs., 1 fig., 1 tab
Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals.
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.
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.
Microstructure characterisation of solid oxide electrolysis cells operated at high current density
DEFF Research Database (Denmark)
Bowen, Jacob R.; Bentzen, Janet Jonna; Chen, Ming
degradation of cell components in relation to the loss of electrochemical performance specific to the mode of operation. Thus descriptive microstructure characterization methods are required in combination with electrochemical characterization methods to decipher degradation mechanisms. In the present work......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...... 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...
Energy Technology Data Exchange (ETDEWEB)
Kyrie, N. P., E-mail: kyrie@fpl.gpi.ru; Markov, V. S., E-mail: natalya.kyrie@yandex.ru; Frank, A. G.; Vasilkov, D. G.; Voronova, E. V. [Russian Academy of Sciences, Prokhorov General Physics Institute (Russian Federation)
2016-06-15
The distributions of the ion temperature, ion pressure, and electron density over the width (the major transverse dimension) of the current sheet have been studied for the first time. The current sheets were formed in discharges in argon and helium in 2D and 3D magnetic configurations. It is found that the temperature of argon ions in both 2D and 3D magnetic configurations is almost uniform over the sheet width and that argon ions are accelerated by the Ampère force. In contrast, the distributions of the electron density and the temperature of helium ions are found to be substantially nonuniform. As a result, in the 2D magnetic configuration, the ion pressure gradient across the sheet width makes a significant contribution (comparable with the Ampère force) to the acceleration of helium ions, whereas in the 3D magnetic configuration, the Ampère force is counterbalanced by the pressure gradient.
Morphological features of the copper surface layer under sliding with high density electric current
Energy Technology Data Exchange (ETDEWEB)
Fadin, V. V., E-mail: fvv@ispms.ru [Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055 (Russian Federation); Aleutdinova, M. I., E-mail: aleut@ispms.ru [Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055 (Russian Federation); Seversk Technological Institute, Branch of State Autonomous Educational Institution of Higher Professional Education “National Research Nuclear University “MEPhI”, Seversk, 636036 (Russian Federation); Rubtsov, V. Ye., E-mail: rvy@ispms.ru [Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055 (Russian Federation); National Research Tomsk Polytechnic University, Tomsk, 634050 (Russian Federation); Aleutdinova, V. A., E-mail: valery-aleut@yandex.ru [National Research St. Petersburg State Polytechnical University, St. Petersburg, 195251 (Russian Federation)
2015-10-27
Conductivity and wear intensity of copper under the influence of dry friction and electric current with contact density higher 100 A/cm{sup 2} are presented. It is shown that an increase in hardness and heat outflow from a friction zone leads to the reduction of wear intensity and current contact density increase corresponding to the beginning of catastrophic wear. Structural changes, such as the formation of FeO oxide and α-Fe particles in the copper surface layer, have also been found. It is observed that a worn surface is deformed according to a viscous liquid mechanism. Such singularity is explained in terms of appearance of high-excited atomic states in deforming micro-volumes near contact spots that lead to easy stress relaxation by local plastic shears in the vicinity of stress concentrators. In common this effect allows to achieve high wear resistance.
International Nuclear Information System (INIS)
Kyrie, N. P.; Markov, V. S.; Frank, A. G.; Vasilkov, D. G.; Voronova, E. V.
2016-01-01
The distributions of the ion temperature, ion pressure, and electron density over the width (the major transverse dimension) of the current sheet have been studied for the first time. The current sheets were formed in discharges in argon and helium in 2D and 3D magnetic configurations. It is found that the temperature of argon ions in both 2D and 3D magnetic configurations is almost uniform over the sheet width and that argon ions are accelerated by the Ampère force. In contrast, the distributions of the electron density and the temperature of helium ions are found to be substantially nonuniform. As a result, in the 2D magnetic configuration, the ion pressure gradient across the sheet width makes a significant contribution (comparable with the Ampère force) to the acceleration of helium ions, whereas in the 3D magnetic configuration, the Ampère force is counterbalanced by the pressure gradient.
Effect of Applied Current Density on Cavitation-Erosion Characteristics for Anodized Al Alloy.
Lee, Seung-Jun; Kim, Seong-Jong
2018-02-01
Surface finishing is as important as selection of material to achieve durability. Surface finishing is a process to provide surface with the desired performance and features by applying external forces such as thermal energy or stress. This study investigated the optimum supply current density for preventing from cavitation damages by applying to an anodizing technique that artificially forms on the surface an oxide coating that has excellent mechanical characteristics, such as hardness, wear resistance. Result of hardness test, the greater hardness was associated with greater brittleness, resulting in deleterious characteristics. Consequently, under conditions such as the electrolyte concentration of 10 vol.%, the processing time of 40 min, the electrolyte temperature of 10 °C, and the current density of 20 mA/cm2 were considered to be the optimum anodizing conditions for improvement of durability in seawater.
International Nuclear Information System (INIS)
Walsh, D; Hall, S R; Wimbush, S C
2008-01-01
Templated control of crystallization by biopolymers is a new technique in the synthesis of high temperature superconducting phases. By controlling the way YBa 2 Cu 3 O 7-δ (Y123) materials crystallize and are organized in three dimensions, the critical current density can be improved. In this work, we present the results of doping superconducting sponges with calcium ions, which result in higher critical current densities (J c ) and improved compressive strength compared to that of commercially available Y123, in spite of minor reductions in T c . Y123 synthesis using the biopolymer dextran achieves not only an extremely effective oxygenation of the superconductor but also an in situ template-directing of the crystal morphology producing high J c , homogeneous superconducting structures with nano-scale crystallinity
Time-dependent current-density functional theory for generalized open quantum systems.
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.
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....... A current density of -1.5 and -2.0 A/cm2 was applied to the cell and the gas conversion was 45 % and 60 %, respectively. The cells were operated for a period of up to 700 hours. The electrochemical analysis revealed significant performance degradation for the ohmic process, oxygen ion interfacial transfer...
Amirhoseiny, M.; Hassan, Z.; Ng, S. S.
2012-08-01
Photoelectrochemical etched Si layers were prepared on n-type (110) oriented silicon wafer. The photoluminescence (PL), Fourier transformed infrared (FTIR) absorption and Raman spectroscopies of etched Si (110) at two different current densities were studied. Both samples showed PL peak in the visible spectral range situated from 650 nm to 750 nm. The corresponding changes in Raman spectra at different current density are discussed. The blue shift in the PL and Raman peaks is consequent of the quantum confinement effect and defect states of surface Si nanocrystallites complexes and hydrogen atoms of the photoelectrochemical etched Si (110) samples. The attenuated total reflection (ATR) results show both hydrogen and oxygen related IR modes in the samples which can be used to explain the PL effect.
Measurements of current density distribution in shaped e-beam writers
Czech Academy of Sciences Publication Activity Database
Bok, Jan; Horáček, Miroslav; Kolařík, Vladimír; Urbánek, Michal; Matějka, Milan; Krzyžánek, Vladislav
2016-01-01
Roč. 149, JAN 5 (2016), s. 117-124 ISSN 0167-9317 R&D Projects: GA ČR(CZ) GA14-20012S; GA MŠk(CZ) LO1212; GA MŠk ED0017/01/01 Institutional support: RVO:68081731 Keywords : shaped e-beam writer * electron beam * current density Subject RIV: JB - Sensors, Measurment, Regulation Impact factor: 1.806, year: 2016
Czech Academy of Sciences Publication Activity Database
Youssef, A.; Baničová, L.; Švindrych, Zdeněk; Janů, Zdeněk
2010-01-01
Roč. 118, č. 5 (2010), s. 1036-1037 ISSN 0587-4246. [Czech and Slovak Conference on Magnetism /14./. Košice, 06.07.2010-09.07.2010] R&D Projects: GA MŠk(CZ) ME10069 Institutional research plan: CEZ:AV0Z10100520 Keywords : superconductivity * critical state * Bean model * critical current density Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.467, year: 2010
Exact joint density-current probability function for the asymmetric exclusion process.
Depken, Martin; Stinchcombe, Robin
2004-07-23
We study the asymmetric simple exclusion process with open boundaries and derive the exact form of the joint probability function for the occupation number and the current through the system. We further consider the thermodynamic limit, showing that the resulting distribution is non-Gaussian and that the density fluctuations have a discontinuity at the continuous phase transition, while the current fluctuations are continuous. The derivations are performed by using the standard operator algebraic approach and by the introduction of new operators satisfying a modified version of the original algebra. Copyright 2004 The American Physical Society
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...... the nanocrystalline target it is found that J(c) does not depend on the angle whereas J(c) decreases with increasing angle in the films made from the microcrystalline target. The films were characterized by detailed X-ray diffraction measurements. The findings are explained in terms of a network of planar defects...
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.
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.
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.
International Nuclear Information System (INIS)
Green, M.A.
1977-05-01
The development of a unique type of large superconducting solenoid magnet, characterized by very high current density windings and a two-phase helium tubular cooling system is described. The development of the magnet's conceptual design and the construction of two test solenoids are described. The successful test of the superconducting coil and its tubular cooling refrigeration system is presented. The safety, environmental and economic impacts of the test program on future developments in high energy physics are shown. Large solid angle particle detectors for colliding beam physics will analyze both charged and neutral particles. In many cases, these detectors will require neutral particles, such as gamma rays, to pass through the magnet coil with minimum interaction. The magnet coils must be as thin as possible. The use of superconducting windings allows one to minimize radiation thickness, while at the same time maximizing charged particle momentum resolution and saving substantial quantities of electrical energy. The results of the experimental measurements show that large high current density solenoid magnets can be made to operate at high stored energies. The superconducting magnet development described has a positive safety and environmental impact. The use of large high current density thin superconducting solenoids has been proposed in two high energy physics experiments to be conducted at the Stanford Linear Accelerator Center and Cornell University as a result of the successful experiments described
International Nuclear Information System (INIS)
Góral, Anna; Nowak, Marek; Berent, Katarzyna; Kania, Bogusz
2014-01-01
Highlights: • Current density of the electrodeposition affects the incorporation of Al 2 O 3 in Ni matrix. • Ni/Al 2 O 3 composite coatings exhibit changes in crystallographic texture. • The pitting corrosion effects were observed in Ni/Al 2 O 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 2 O 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 2 O 3 particles show a distinct tendency to form agglomerates, approximately uniformly distributed into the nickel matrix
Reduction in Recombination Current Density in Boron Doped Silicon Using Atomic Hydrogen
Young, Matthew Garett
The solar industry has grown immensely in recent years and has reached a point where solar energy has now become inexpensive enough that it is starting to emerge as a mainstream electrical generation source. However, recent economic analysis has suggested that for solar to become a truly wide spread source of electricity, the costs still need to plummet by a factor of 8x. This demands new and innovative concepts to help lower such cost. In pursuit of this goal, this dissertation examines the use of atomic hydrogen to lessen the recombination current density in the boron doped region of n-type silicon solar cells. This required the development of a boron diffusion process that maintained the bulk lifetime of n-type silicon such that the recombination current density could be extracted by photoconductance spectroscopy. It is demonstrated that by hydrogenating boron diffusions, the majority carrier concentration can be controlled. By using symmetrically diffused test structures with quinhydrone-methanol surface passivation the recombination current density of a hydrogenated boron profile is shown to be less than that of a standard boron profile, by as much as 30%. This is then applied to a modified industrial silicon solar cell process to demonstrate an efficiency enhancement of 0.4%.
High current density in bulk YBa2Cu3O/sub x/ superconductor
International Nuclear Information System (INIS)
Salama, K.; Selvamanickam, V.; Gao, L.; Sun, K.
1989-01-01
A liquid phase processing method for the fabrication of bulk YBa 2 Cu 3 O/sub x/ superconductors with large current carrying capacity has been developed. Slow cooling through the peritectic transformation (1030--980 degree C) has been shown to control the microstructure of these superconductors. A cooling rate of 1 degree C/h in this temperature range has yielded a microstructure with long plate type, thick grains oriented over a wide area. Current density up to 18 500 A/cm 2 has been obtained by continuous direct current measurements and in excess of 62 000 A/cm 2 with pulse current of 10 ms duration and 75 000 A/cm 2 using 1 ms pulse. The strong magnetic field dependence observed in sintered bulk 1-2-3 superconductors is also minimized to a large extent where a current density in excess of 37 000 A/cm 2 is obtained in a field of 6000 G
Magnetic resonance electrical impedance tomography (MREIT): conductivity and current density imaging
International Nuclear Information System (INIS)
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
Self-consistent density functional calculation of the image potential at a metal surface
International Nuclear Information System (INIS)
Jung, J; Alvarellos, J E; Chacon, E; GarcIa-Gonzalez, P
2007-01-01
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 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 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
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.
International Nuclear Information System (INIS)
Nishikawa, Masahiro; Ueda, Yoshio; Goto, Seiichi
1991-01-01
A high current density neutral beam injector with a low energy has been developed to investigate interactions with plasma facing materials and propagation processes of damages. The high current density neutral beam has been produced by geometrical focusing method employing a spherical electrode system. The hydrogen beam with the current density of 140 mA/cm 2 has been obtained on the focal point in the case of the acceleration energy of 8 keV. (orig.)
The effect of current density and saccharin addition on the grain size of nickel coatings
Energy Technology Data Exchange (ETDEWEB)
Uhm, Young Rang; Park, Keun Yung; Son, Kwang Jae; Shim, Young Ho; Choi, Sun Ju [KAERI, Daejeon (Korea, Republic of)
2012-10-15
Recently, the main advantage of a radioisotope 'fuel' is concentrated, because it is 'burned' at the rate of the isotopes half life. In other words, given a half life of 100 years, a nuclear battery would still produce half of its initial starting power after 100 years. A speck of a radioisotope like nickel 63, for example, contains enough energy to power a nano nuclear battery for decades, and to do so safely. Ni 63, a beta radiation source, is prepared by electrical deposition of radioactive Ni 63 ions on thin non radioactive nickel foil. Ni 63 plating is similar to other electroplating processes that employ soluble metal anodes. It requires the passage of a direct current between two electrodes that are immersed in a conductive, aqueous solution of nickel salts. The charged Ni ions are formed by sulfate, sulfamate, chloride, and a Watts bath. However, the charged Ni 63 ions are formed by dissolving metal Ni 63. To establish the coating condition of Ni 63, non radioactive metal Ni particles were dissolved in an acid solution and electroplated on the Ni sheet. A continuous increase in the grain size versus current density has also been recognized in the direct current electrodeposition of nickel coating. On the other hand, A runa et al. reported that the current density has no significant effect on the grain size of nickel electro deposits. A review of the literature shows that saccharin has often been added to a nickel plating bath since the 1980s to improve the ductility and brightness, and in later periods as a grain refiner agent. In the present paper, not only the preparation of the Ni plating solution prepared by dissolving metal particles but also an optimization of the deposition conditions, such as the influence of current density and saccharin concentration on the grain size, was investigated. The proposed model can also be applied for radioactive Ni 63 electroplating.
The effect of current density and saccharin addition on the grain size of nickel coatings
International Nuclear Information System (INIS)
Uhm, Young Rang; Park, Keun Yung; Son, Kwang Jae; Shim, Young Ho; Choi, Sun Ju
2012-01-01
Recently, the main advantage of a radioisotope 'fuel' is concentrated, because it is 'burned' at the rate of the isotopes half life. In other words, given a half life of 100 years, a nuclear battery would still produce half of its initial starting power after 100 years. A speck of a radioisotope like nickel 63, for example, contains enough energy to power a nano nuclear battery for decades, and to do so safely. Ni 63, a beta radiation source, is prepared by electrical deposition of radioactive Ni 63 ions on thin non radioactive nickel foil. Ni 63 plating is similar to other electroplating processes that employ soluble metal anodes. It requires the passage of a direct current between two electrodes that are immersed in a conductive, aqueous solution of nickel salts. The charged Ni ions are formed by sulfate, sulfamate, chloride, and a Watts bath. However, the charged Ni 63 ions are formed by dissolving metal Ni 63. To establish the coating condition of Ni 63, non radioactive metal Ni particles were dissolved in an acid solution and electroplated on the Ni sheet. A continuous increase in the grain size versus current density has also been recognized in the direct current electrodeposition of nickel coating. On the other hand, A runa et al. reported that the current density has no significant effect on the grain size of nickel electro deposits. A review of the literature shows that saccharin has often been added to a nickel plating bath since the 1980s to improve the ductility and brightness, and in later periods as a grain refiner agent. In the present paper, not only the preparation of the Ni plating solution prepared by dissolving metal particles but also an optimization of the deposition conditions, such as the influence of current density and saccharin concentration on the grain size, was investigated. The proposed model can also be applied for radioactive Ni 63 electroplating
International Nuclear Information System (INIS)
Gu Xuejun; Jia Xun; Jiang, Steve B; Jelen, Urszula; Li Jinsheng
2011-01-01
Targeting at the development of an accurate and efficient dose calculation engine for online adaptive radiotherapy, we have implemented a finite-size pencil beam (FSPB) algorithm with a 3D-density correction method on graphics processing unit (GPU). This new GPU-based dose engine is built on our previously published ultrafast FSPB computational framework (Gu et al 2009 Phys. Med. Biol. 54 6287-97). Dosimetric evaluations against Monte Carlo dose calculations are conducted on ten IMRT treatment plans (five head-and-neck cases and five lung cases). For all cases, there is improvement with the 3D-density correction over the conventional FSPB algorithm and for most cases the improvement is significant. Regarding the efficiency, because of the appropriate arrangement of memory access and the usage of GPU intrinsic functions, the dose calculation for an IMRT plan can be accomplished well within 1 s (except for one case) with this new GPU-based FSPB algorithm. Compared to the previous GPU-based FSPB algorithm without 3D-density correction, this new algorithm, though slightly sacrificing the computational efficiency (∼5-15% lower), has significantly improved the dose calculation accuracy, making it more suitable for online IMRT replanning.
International Nuclear Information System (INIS)
Guenzburger, D.J.R.
1982-01-01
A survey is made of some theoretical calculations of electrostatic and magnetic hyperfine interactions in transition metal compounds and complex irons. The molecular orbital methods considered are the Multiple Scattering and Discrete Variational, in which the local Xα approximation for the exchange interaction is employed. Emphasis is given to the qualitative informations, derived from the calculations, relating the hyperfine parameters to characteristics of the chemical bonds. (Author) [pt
Calculation of current-voltage characteristics of electron-capture detectors
International Nuclear Information System (INIS)
Hinneburg, D.; Grosse, H.J.; Leonhardt, J.; Popp, P.
1983-01-01
Starting from the law of conservation of charge a stationary one-dimensional non-linear differential equation system is derived, which is applied to the direct-current mode of an electron-capture detector with parallel electrode plates. The theory takes into account space-charge, recombination, and inhomogeneous ionization and it deals with three kinds of charge carriers with different mobilities (positive and negative ions, electrons). Terms due to diffusion and gas-flow losses are excluded. The equations so constructed were programmed to get a means of calculating the charge and field distributions and the current-voltage characteristics as functions of various parameters of the detectors, the attaching gas and the ionization. For two cases the results are given. (author)
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.
International Nuclear Information System (INIS)
Koinov, Z.G.; Yanchev, I.Y.
1981-09-01
The density of states in heavily doped strongly compansated semiconductors in a strong magnetic field is calculated by using the path-integral method. The case is considered when correlation exists in the impurity positions owing to the Coulomb interactions between the charged donors and acceptors during the high-temperature preparation of the samples. The semiclassical formula is rederived and corrections to it due to the long-range character of the potential and its short-range fluctuations are obtained. The density of states in the tail is studied and analytical results are given in the classical and quantum cases. (author)
Dynamics of low density coronal plasma in low current x-pinches
International Nuclear Information System (INIS)
Haas, D; Bott, S C; Vikhrev, V; Eshaq, Y; Ueda, U; Zhang, T; Baranova, E; Krasheninnikov, S I; Beg, F N
2007-01-01
Experiments were performed on an x-pinch using a pulsed power current generator capable of producing an 80 kA current with a rise time of 50 ns. Molybdenum wires with and without gold coating were employed to study the effect of high z coating on the low-density ( 18 cm -3 ) coronal plasma dynamics. A comparison of images from XUV frames and optical probing shows that the low density coronal plasma from the wires initially converges at the mid-plane immediately above and below the cross-point. A central jet is formed which moves with a velocity of 6 x 10 4 ms -1 towards both electrodes forming a z-pinch column before the current maximum. A marked change in the low density coronal plasma dynamics was observed when molybdenum wires coated with ∼ 0.09 μm of gold were used. The processes forming the jet structure were delayed relative to bare Mo x-pinches, and the time-resolved x-ray emission also showed differences. An m = 0 instability was observed in the coronal plasma along the x-pinch legs, which were consistent with x-ray PIN diode signals in which x-ray pulses were observed before x-ray spot formation. These early time x-ray pulses were not observed with pure molybdenum x-pinches. These observations indicate that a thin layer of gold coating significantly changes the coronal plasma behaviour. Two dimensional MHD simulations were performed and qualitatively agree with experimental observations of low density coronal plasma
Quasi-ballistic carbon nanotube array transistors with current density exceeding Si and GaAs
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
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.
International Nuclear Information System (INIS)
Shamim, Md; Harbola, Manoj K
2010-01-01
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.
Energy Technology Data Exchange (ETDEWEB)
Bailey, William J
1997-12-31
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.
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.
Energy Technology Data Exchange (ETDEWEB)
Bakalov, Dimitar, E-mail: dbakalov@inrne.bas.bg [Bulgarian Academy of Sciences, INRNE (Bulgaria)
2015-08-15
The potential energy surface and the computational codes, developed for the evaluation of the density shift and broadening of the spectral lines of laser-induced transitions from metastable states of antiprotonic helium, fail to produce convergent results in the case of pionic helium. We briefly analyze the encountered computational problems and outline possible solutions of the problems.
Potential and electron density calculated for freely expanding plasma by an electron beam
International Nuclear Information System (INIS)
Ho, C. Y.; Tsai, Y. H.; Ma, C.; Wen, M. Y.
2011-01-01
This paper investigates the radial distributions of potential and electron density in free expansion plasma induced by an electron beam irradiating on the plate. The region of plasma production is assumed to be cylindrical, and the plasma expansion is assumed to be from a cylindrical source. Therefore, the one-dimensional model in cylindrical coordinates is employed in order to analyze the radial distributions of the potential and electron density. The Runge-Kutta method and the perturbation method are utilized in order to obtain the numerical and approximate solutions, respectively. The results reveal that the decrease in the initial ion energy makes most of the ions gather near the plasma production region and reduces the distribution of the average positive potential, electron, and ion density along the radial direction. The oscillation of steady-state plasma along the radial direction is also presented in this paper. The ions induce a larger amplitude of oscillation along the radial direction than do electrons because the electrons oscillate around slowly moving ions due to a far smaller electron mass than ion mass. The radial distributions of the positive potential and electron density predicted from this study are compared with the available experimental data.
DEFF Research Database (Denmark)
Bendtsen, Claus; Nielsen, Ole Holm; Hansen, Lars Bruno
2001-01-01
The quantum mechanical ground state of electrons is described by Density Functional Theory, which leads to large minimization problems. An efficient minimization method uses a self-consistent field (SCF) solution of large eigenvalue problems. The iterative Davidson algorithm is often used, and we...
Symmetrized partial-wave method for density-functional cluster calculations
International Nuclear Information System (INIS)
Averill, F.W.; Painter, G.S.
1994-01-01
The computational advantage and accuracy of the Harris method is linked to the simplicity and adequacy of the reference-density model. In an earlier paper, we investigated one way the Harris functional could be extended to systems outside the limits of weakly interacting atoms by making the charge density of the interacting atoms self-consistent within the constraints of overlapping spherical atomic densities. In the present study, a method is presented for augmenting the interacting atom charge densities with symmetrized partial-wave expansions on each atomic site. The added variational freedom of the partial waves leads to a scheme capable of giving exact results within a given exchange-correlation approximation while maintaining many of the desirable convergence and stability properties of the original Harris method. Incorporation of the symmetry of the cluster in the partial-wave construction further reduces the level of computational effort. This partial-wave cluster method is illustrated by its application to the dimer C 2 , the hypothetical atomic cluster Fe 6 Al 8 , and the benzene molecule
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.
International Nuclear Information System (INIS)
Babkov, L.M.; Korolevich, M.V.; Moisejkina, E.A.
2010-01-01
Structural-dynamic models of methyl-b-D-glucopyranoside have been constructed by a density functional method using a B3LYP functional in bases 6-31G(d) and 6-31+G(d,p). Energies have been minimized. Structures, dipole moments, polarizabilities, frequencies of normal modes in the harmonic approximation, and the intensity distribution in the molecular IR spectrum have been calculated. The calculation results have been compared with both the experimental spectra of methyl-b-D-glucopyranoside in the region 400-3700 cm -1 and data obtained within the framework of an approach that uses the classical valence-force method to calculate normal mode frequencies and the quantum-chemical CNDO/2 technique to calculate the electronic structure. (authors)
Besley, Nicholas A
2016-10-11
The computational cost of calculations of K-edge X-ray absorption spectra using time-dependent density functional (TDDFT) within the Tamm-Dancoff approximation is significantly reduced through the introduction of a severe integral screening procedure that includes only integrals that involve the core s basis function of the absorbing atom(s) coupled with a reduced quality numerical quadrature for integrals associated with the exchange and correlation functionals. The memory required for the calculations is reduced through construction of the TDDFT matrix within the absorbing core orbitals excitation space and exploiting further truncation of the virtual orbital space. The resulting method, denoted fTDDFTs, leads to much faster calculations and makes the study of large systems tractable. The capability of the method is demonstrated through calculations of the X-ray absorption spectra at the carbon K-edge of chlorophyll a, C 60 and C 70 .
Impurities, temperature, and density in a miniature electrostatic plasma and current source
International Nuclear Information System (INIS)
Den Hartog, D.J.; Craig, D.J.; Fiksel, G.; Sarff, J.S.
1996-10-01
We have spectroscopically investigated the Sterling Scientific miniature electrostatic plasma source-a plasma gun. This gun is a clean source of high density (10 19 - 10 20 m -3 ), low temperature (5 - 15 eV) plasma. A key result of our investigation is that molybdenum from the gun electrodes is largely trapped in the internal gun discharge; only a small amount escapes in the plasma flowing out of the gun. In addition, the gun plasma parameters actually improve (even lower impurity contamination and higher ion temperature) when up to 1 kA of electron current is extracted from the gun via the application of an external bias. This improvement occurs because the internal gun anode no longer acts as the current return for the internal gun discharge. The gun plasma is a virtual plasma electrode capable of sourcing an electron emission current density of 1 kA/cm 2 . The high emission current, small size (3 - 4 cm diameter), and low impurity generation make this gun attractive for a variety of fusion and plasma technology applications
International Nuclear Information System (INIS)
Peysson, Y.; Decker, J.; Bers, A.; Ram, A.; Harvey, R.
2004-01-01
Accurate and fast electron kinetic calculations is a challenging issue for realistic simulations of thermonuclear tokamak plasmas. Relativistic corrections and electron trajectory effects must be fully taken into account for high temperature burning plasmas, while codes should also consistently describe wave-particle resonant interactions in presence of locally large gradients close to internal transport barrier. In that case, neoclassical effects may come into play and self-consistent evaluation of both the radio-frequency and bootstrap currents must be performed. In addition, a complex interplay between momentum and radial electron dynamics may take place, in presence of a possible energy dependent radial transport. Besides the physics needs, there are considerable numerical issues to solve, in order to reduce computer time consumption and memory requirements at an acceptable level, so that kinetic calculations may be valuably incorporated in a chain of codes which determines plasma equilibrium and wave propagation. So far, fully implicit 3-dimensional calculations based on a finite difference scheme and an incomplete L and U matrices factorization have been found to be so most effective method to reach this goal. A review of the present status in this active field of physics is presented, with an emphasis on possible future improvements. (authors)
Effects of the current boundary conditions at the plasma-gun gap on density in SSPX
Kolesnikov, Roman; Lodestro, L. L.; Meyer, W. H.
2012-10-01
The Sustained Spheromak Physics Experiment (SSPX) was a toroidal magnetic-confinement device without toroidal magnetic-field coils or a central transformer but which generated core-plasma currents by dynamo processes driven by coaxial plasma-gun injection into a flux-conserving vessel. Record electron temperatures in a spheromak (Te˜500eV) were achieved, and final results of the SSPX program were reported in [1]. Plasma density, which depended strongly on wall conditions, was an important parameter in SSPX. It was observed that density rises with Igun and that confinement improved as the density was lowered. Shortly after the last experiments, a new feature was added to the Corsica code's solver used to reconstruct SSPX equilibria. Motivated by n=0 fields observed in NIMROD simulations of SSPX, an insulating boundary condition was implemented at the plasma-gun gap. Using this option we will perform new reconstructions of SSPX equilibria and look for correlations between the location of the separatrix (which moves up the gun wall and onto the insulating gap as Igun increases) and plasma density and magnetic-flux amplification [2].[4pt] [1] H. S. McLean, APS, DPP, Dallas, TX, 2008.[0pt] [2] E. B. Hooper et al., Nucl. Fusion 47, 1064 (2007).
Reduction of Gas Bubbles and Improved Critical Current Density in Bi-2212 Round Wire by Swaging
Jiang, J; Huang, Y; Hong, S; Parrell, J; Scheuerlein, C; Di Michiel, M; Ghosh, A; Trociewitz, U; Hellstrom, E; Larbalestier, D
2013-01-01
Bi-2212 round wire is made by the powder-in-tube technique. An unavoidable property of powder-in-tube conductors is that there is about 30% void space in the as-drawn wire. We have recently shown that the gas present in the as-drawn Bi-2212 wire agglomerates into large bubbles and that they are presently the most deleterious current limiting mechanism. By densifying short 2212 wires before reaction through cold isostatic pressing (CIPping), the void space was almost removed and the gas bubble density was reduced significantly, resulting in a doubled engineering critical current density (JE) of 810 A/mm2 at 5 T, 4.2 K. Here we report on densifying Bi-2212 wire by swaging, which increased JE (4.2 K, 5 T) from 486 A/mm2 for as-drawn wire to 808 A/mm2 for swaged wire. This result further confirms that enhancing the filament packing density is of great importance for making major JE improvement in this round-wire magnet conductor.
Studies in High Current Density Ion Sources for Heavy Ion Fusion Applications
International Nuclear Information System (INIS)
Chacon-Golcher, E.
2002-01-01
This dissertation develops diverse research on small (diameter ∼ few mm), high current density (J ∼ several tens of mA/cm 2 ) heavy ion sources. The research has been developed in the context of a programmatic interest within the Heavy Ion Fusion (HIF) Program to explore alternative architectures in the beam injection systems that use the merging of small, bright beams. An ion gun was designed and built for these experiments. Results of average current density yield ( ) at different operating conditions are presented for K + and Cs + contact ionization sources and potassium aluminum silicate sources. Maximum values for a K + beam of ∼90 mA/cm 2 were observed in 2.3 (micro)s pulses. Measurements of beam intensity profiles and emittances are included. Measurements of neutral particle desorption are presented at different operating conditions which lead to a better understanding of the underlying atomic diffusion processes that determine the lifetime of the emitter. Estimates of diffusion times consistent with measurements are presented, as well as estimates of maximum repetition rates achievable. Diverse studies performed on the composition and preparation of alkali aluminosilicate ion sources are also presented. In addition, this work includes preliminary work carried out exploring the viability of an argon plasma ion source and a bismuth metal vapor vacuum arc (MEVVA) ion source. For the former ion source, fast rise-times (∼ 1 (micro)s), high current densities (∼ 100 mA/cm 2 ) and low operating pressures ( e psilon) n (le) 0.006 π mm · mrad) although measured currents differed from the desired ones (I ∼ 5mA) by about a factor of 10
Studies in High Current Density Ion Sources for Heavy Ion Fusion Applications
Energy Technology Data Exchange (ETDEWEB)
Chacon-Golcher, Edwin [Univ. of California, Berkeley, CA (United States)
2002-06-01
This dissertation develops diverse research on small (diameter ~ few mm), high current density (J ~ several tens of mA/cm^{2}) heavy ion sources. The research has been developed in the context of a programmatic interest within the Heavy Ion Fusion (HIF) Program to explore alternative architectures in the beam injection systems that use the merging of small, bright beams. An ion gun was designed and built for these experiments. Results of average current density yield (
International Nuclear Information System (INIS)
Dimitrova, S.S.; Gaidarov, M.K.; Antonov, A.N.; Stoitsov, M.V.; Hodgson, P.E; Lukyanov, V.K.; Zemlyanaya, E.V.; Krumova, G.Z.
1997-01-01
Overlap functions and spectroscopic factors extracted from a model one-body density matrix (OBDM) accounting for short-range nucleon-nucleon correlations are used to calculate differential cross sections of (p, d) reactions and the momentum distributions of transitions to single-particle states in 16 O and 40 Ca. A comparison between the experimental (p, d) and (e, e'p) data, their DWBA and CDWIA analyses and the OBDM calculations is made. Our theoretical predictions for the spectroscopic factors are compared with the empirically extracted ones. It is shown that the overlap functions obtained within the Jastrow correlation method are applicable to the description of the quantities considered. (author)
Attarian Shandiz, Mohammad; Guinel, Maxime J-F; Ahmadi, Majid; Gauvin, Raynald
2016-02-01
A new approach is presented to introduce the fine structure of core-loss excitations into the electron energy-loss spectra of ionization edges by Monte Carlo simulations based on an optical oscillator model. The optical oscillator strength is refined using the calculated electron energy-loss near-edge structure by density functional theory calculations. This approach can predict the effects of multiple scattering and thickness on the fine structure of ionization edges. In addition, effects of the fitting range for background removal and the integration range under the ionization edge on signal-to-noise ratio are investigated.
Current density waves in open mesoscopic rings driven by time-periodic magnetic fluxes
International Nuclear Information System (INIS)
Yan Conghua; Wei Lianfu
2010-01-01
Quantum coherent transport through open mesoscopic Aharonov-Bohm rings (driven by static fluxes) have been studied extensively. Here, by using quantum waveguide theory and the Floquet theorem we investigate the quantum transport of electrons along an open mesoscopic ring threaded by a time-periodic magnetic flux. We predicate that current density waves could be excited along such an open ring. As a consequence, a net current could be generated along the lead with only one reservoir, if the lead additionally connects to such a normal-metal loop driven by the time-dependent flux. These phenomena could be explained by photon-assisted processes, due to the interaction between the transported electrons and the applied oscillating external fields. We also discuss how the time-average currents (along the ring and the lead) depend on the amplitude and frequency of the applied oscillating fluxes.
Energy Technology Data Exchange (ETDEWEB)
Sulpizio, Roberto; Dellino, Pierfrancesco; Mele, Daniela; La Volpe, Luigi [CIRISIVU, c/o Dipartimento Geomineralogico, via Orabona 4, 70125, Bari (Italy)], E-mail: r.sulpizio@geomin.uniba.it
2008-10-01
Pyroclastic density currents (PDCs) are among the most amazing, complex and dangerous volcanic phenomena. They are moving mixtures of particles and gas that flow across the ground, and originate in different ways and from various sources, during explosive eruptions or gravity-driven collapse of domes. We present results from experimental work to investigate the generation of large-scale, multiphase, gravity-driven currents. The experiments described here are particularly devoted to understanding the inception and development of PDCs under impulsive injection conditions by means of the fast application of a finite stress to a finite mass of pyroclastic particles via expansion of compressed gas. We find that, in summary, PDC generation from collapse of pressure-adjusted or overpressurised pyroclastic jets critically depends on behaviour of injection into the atmosphere, which controls the collapsing mechanisms and then the physical parameters of the initiating current.
An efficient method for hybrid density functional calculation with spin-orbit coupling
Wang, Maoyuan; Liu, Gui-Bin; Guo, Hong; Yao, Yugui
2018-03-01
In first-principles calculations, hybrid functional is often used to improve accuracy from local exchange correlation functionals. A drawback is that evaluating the hybrid functional needs significantly more computing effort. When spin-orbit coupling (SOC) is taken into account, the non-collinear spin structure increases computing effort by at least eight times. As a result, hybrid functional calculations with SOC are intractable in most cases. In this paper, we present an approximate solution to this problem by developing an efficient method based on a mixed linear combination of atomic orbital (LCAO) scheme. We demonstrate the power of this method using several examples and we show that the results compare very well with those of direct hybrid functional calculations with SOC, yet the method only requires a computing effort similar to that without SOC. The presented technique provides a good balance between computing efficiency and accuracy, and it can be extended to magnetic materials.
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
standard hydrogen electrode potential (ASHEP) from the calculated work function. Although conceptually correct, this procedure introduces two sources of errors: (i) the experimental estimate of the ASHEP varies from 4.28 to 4.85 V and, as has been previously shown and is reconfirmed here, (ii...... possess in order for its computed ASHEP to closely match the experimental benchmark. We capture and quantify these three effects by calculating trends in the ASHEP and PZC on eight close-packed transition metals, considering the four most simple and representative water models. Finally, it is also...
Confinement bifurcation by current density profile perturbation in TUMAN-3M tokamak
International Nuclear Information System (INIS)
Lebedev, S.V.; Andreiko, M.V.; Askinazi, L.G.
2001-01-01
In the recent experiments performed on TUMAN-3M the possibility to switch on/off the H-mode by current density profile perturbations has been shown. The j(r) perturbations were created by fast Current Ramp Up/Down or by Magnetic Compression produced by a fast increase of the toroidal magnetic field. It was found that the Current Ramp Up (CRU) and Magnetic Compression (MC) are useful means for H-mode triggering. The Current Ramp Down (CRD) triggers H-L transition. The difference in the j(r) behavior in these experiments suggests the peripheral current density may not be the critical parameter controlling L-H and H-L transitions. Confinement bifurcation in the above experiments could be explained by the unified mechanism: variation of a turbulent transport resulting from radial electric field emerging near the edge in the conditions of alternating toroidal electric field Ej and different electron and ion collisionalities. According to the suggested model the toroidal field E φ arising in the periphery during the CRU and MC processes amplifies Ware drift, which mainly influences electron component. As a result the favorable for the transition negative (inward directed) E r emerges. In the CRD scenario, when E φ is opposite to the total plasma current direction, the mechanism should generate positive E r , which is thought to be unfavorable for the H-mode. The experimental data on L-H and H-L transitions in various scenarios and the results of the modeling of E r emerging in the CRU experiment are presented in the paper. (author)
Bespalova, O. V.; Klimochkina, A. A.
2017-09-01
The radial distributions of proton and neutron densities in the even-even isotopes 40-70Ca and 48-78Ni and the analogous distributions of neutron densities in the even-even isotopes 92-138Mo were calculated on the basis of the mean-fieldmodel involving a dispersive optical potential. The respective root-mean-square radii and neutron-skin thicknesses were determined for the nuclei under study. In N > 40 calcium isotopes, the calculated neutron root-mean-square radius exhibits a fast growth with increasing N, and this is consistent with the prediction of the neutron-halo structure in calcium isotopes near the neutron drip line.
A simple method to calculate first-passage time densities with arbitrary initial conditions
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.
Supersonic flow with shock waves. Monte-Carlo calculations for low density plasma. I
International Nuclear Information System (INIS)
Almenara, E.; Hidalgo, M.; Saviron, J. M.
1980-01-01
This Report gives preliminary information about a Monte Carlo procedure to simulate supersonic flow past a body of a low density plasma in the transition regime. A computer program has been written for a UNIVAC 1108 machine to account for a plasma composed by neutral molecules and positive and negative ions. Different and rather general body geometries can be analyzed. Special attention is played to tho detached shock waves growth In front of the body. (Author) 30 refs
Calculations and measurements of β-ray attenuation for determining density in an inhomogenous medium
International Nuclear Information System (INIS)
Williamson, T.G.; Mackinnon, J.G.; Frisch, A.F.; Jenkins, R.W. Jr.
1980-01-01
A model for the distribution of tobacco strands in a cigarette is proposed to explain the discrepancy between density as measured by weight and volume and that as measured by β-ray attenuation and to explain the large deviation of the β-ray measurements from the mean value. The parameters which contribute to this uncertainty are slope of the β-ray attenuation curve, the mean path length through the mass element, and the material volume fraction. (author)
Impact of Te and ne on edge current density profiles in ELM mitigated regimes on ASDEX Upgrade
Dunne, M. G.; Rathgeber, S.; Burckhart, A.; Fischer, R.; Giannone, L.; McCarthy, P. J.; Schneider, P. A.; Wolfrum, E.; the ASDEX Upgrade Team
2015-01-01
ELM resolved edge current density profiles are reconstructed using the CLISTE equilibrium code. As input, highly spatially and temporally resolved edge electron temperature and density profiles are used in addition to data from the extensive set of external poloidal field measurements available at ASDEX Upgrade, flux loop difference measurements, and current measurements in the scrape-off layer. Both the local and flux surface averaged current density profiles are analysed for several ELM mitigation regimes. The focus throughout is on the impact of altered temperature and density profiles on the current density. In particular, many ELM mitigation regimes rely on operation at high density. Two reference plasmas with type-I ELMs are analysed, one with a deuterium gas puff and one without, in order to provide a reference for the behaviour in type-II ELMy regimes and high density ELM mitigation with external magnetic perturbations at ASDEX Upgrade. For type-II ELMs it is found that while a similar pedestal top pressure is sustained at the higher density, the temperature gradient decreases in the pedestal. This results in lower local and flux surface averaged current densities in these phases, which reduces the drive for the peeling mode. No significant differences between the current density measured in the type-I phase and ELM mitigated phase is seen when external perturbations are applied, though the pedestal top density was increased. Finally, ELMs during the nitrogen seeded phase of a high performance discharge are analysed and compared to ELMs in the reference phase. An increased pedestal pressure gradient, which is the source of confinement improvement in impurity seeded discharges, causes a local current density increase. However, the increased Zeff in the pedestal acts to reduce the flux surface averaged current density. This dichotomy, which is not observed in other mitigation regimes, could act to stabilize both the ballooning mode and the peeling mode at the
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
Electron transport in a Pt-CO-Pt nanocontact: Density functional theory calculations
DEFF Research Database (Denmark)
Strange, Mikkel; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel
2006-01-01
We have performed first-principles calculations for the mechanic and electric properties of pure Pt nanocontacts and a Pt contact with a single CO molecule adsorbed. For the pure Pt contacts we see a clear difference between point contacts and short chains in good agreement with experiments. We...
International Nuclear Information System (INIS)
Kim, Yong Seong; Jang, Yun Hee; Cho, Hyun; Hwang, Sun Gu
2010-01-01
The relative stabilities of the tautomers of SeG were calculated. In the aqueous phase, amino-seleno form was the major tautomer of neutral SeG with a minor contribution from the other amino-seleno form. The presence of the selenolic form was negligible from the calculations. The microscopic and macroscopic pKa values in the aqueous phase were calculated from this scheme. The calculated pKa value was in good agreement with the experimental data. These results demonstrated that this method could predict and explain the acid-base properties of SeG and could be used to understand the behavior of the species. A number of analogues of nucleic acid bases have been the target of extensive studies because of their importance in many biological studies. The oxygen of both purine and pyrimidine bases is substituted with sulfur or selenium to produce an important class of analogues. 6-Selenoguanine (SeG) has a significant activity against L5178Y lymphoma cells. However, the detailed mechanism of the antiplastic action is not known yet. Information on the acid dissociation constants and the tautomerism of the molecules is required to provide a molecular level understanding of biological processes. Proton-transfer in the nucleic acid pairs and the presence of the tautomeric equilibrium play an important role in the mispair formation during the DNA replication