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Sample records for metals corrected calculations

  1. MRI-Based Computed Tomography Metal Artifact Correction Method for Improving Proton Range Calculation Accuracy

    International Nuclear Information System (INIS)

    Park, Peter C.; Schreibmann, Eduard; Roper, Justin; Elder, Eric; Crocker, Ian; Fox, Tim; Zhu, X. Ronald; Dong, Lei; Dhabaan, Anees

    2015-01-01

    Purpose: Computed tomography (CT) artifacts can severely degrade dose calculation accuracy in proton therapy. Prompted by the recently increased popularity of magnetic resonance imaging (MRI) in the radiation therapy clinic, we developed an MRI-based CT artifact correction method for improving the accuracy of proton range calculations. Methods and Materials: The proposed method replaces corrupted CT data by mapping CT Hounsfield units (HU number) from a nearby artifact-free slice, using a coregistered MRI. MRI and CT volumetric images were registered with use of 3-dimensional (3D) deformable image registration (DIR). The registration was fine-tuned on a slice-by-slice basis by using 2D DIR. Based on the intensity of paired MRI pixel values and HU from an artifact-free slice, we performed a comprehensive analysis to predict the correct HU for the corrupted region. For a proof-of-concept validation, metal artifacts were simulated on a reference data set. Proton range was calculated using reference, artifactual, and corrected images to quantify the reduction in proton range error. The correction method was applied to 4 unique clinical cases. Results: The correction method resulted in substantial artifact reduction, both quantitatively and qualitatively. On respective simulated brain and head and neck CT images, the mean error was reduced from 495 and 370 HU to 108 and 92 HU after correction. Correspondingly, the absolute mean proton range errors of 2.4 cm and 1.7 cm were reduced to less than 2 mm in both cases. Conclusions: Our MRI-based CT artifact correction method can improve CT image quality and proton range calculation accuracy for patients with severe CT artifacts

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

    Science.gov (United States)

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

    2010-09-01

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

  3. Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes

    Czech Academy of Sciences Publication Activity Database

    Mikolajczyk, M. M.; Zalesny, R.; Czyznikowska, Z.; Toman, Petr; Leszczynski, J.; Bartkowiak, W.

    2011-01-01

    Roč. 17, č. 9 (2011), s. 2143-2149 ISSN 1610-2940 R&D Projects: GA ČR(CZ) GAP205/10/2280; GA MŠk MEB051010 Institutional research plan: CEZ:AV0Z40500505 Keywords : charge-transfer integral * density functional theory * long-range corrected functionals Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.797, year: 2011

  4. 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....

  5. Calculation of Dancoff correction for cylindrical cells including void

    International Nuclear Information System (INIS)

    Lima, C.P.B.; Martinez, A.S.

    1989-01-01

    This paper presents a method developed to the calculation of an analytical expression to the Dancoff Correction for fuel rods surrounded by air gaps. The Dancoff Correction has an important role in the calculation of the multigroup constants. The approximated expression obtained to the Dancoff Correction may be used in the available methods for the multigroup constants calculation, based in its simple and precise form. (author) [pt

  6. Calculated Atomic Volumes of the Actinide Metals

    DEFF Research Database (Denmark)

    Skriver, H.; Andersen, O. K.; Johansson, B.

    1979-01-01

    The equilibrium atomic volume is calculated for the actinide metals. It is possible to account for the localization of the 5f electrons taking place in americium.......The equilibrium atomic volume is calculated for the actinide metals. It is possible to account for the localization of the 5f electrons taking place in americium....

  7. Coulomb correction calculations of pp Bremsstrahlung

    International Nuclear Information System (INIS)

    Katsogiannis, A.; Amos, K.; Jetter, M.; von Geramb, H.V.

    1994-01-01

    The effects of the Coulomb interaction upon the photon cross section and analyzing power from pp Bremsstrahlung have been studied in detail. Off-shell properties of the Coulomb T matrices have been considered but the associated, Coulomb modified, hadronic T matrices are important elements in any analyses of low energy, forward proton scattering data. At the lowest energy considered (5 MeV), the full calculations gave cross sections that were half the size of those found without Coulomb effects or with a simple model approximation to them. With increasing energy, the cross sections varied to those characteristic of magnetic interaction dominance and the specific differences due to Coulomb effects diminished. 47 refs., 7 figs

  8. Influence of metallic dental implants and metal artefacts on dose calculation accuracy.

    Science.gov (United States)

    Maerz, Manuel; Koelbl, Oliver; Dobler, Barbara

    2015-03-01

    Metallic dental implants cause severe streaking artefacts in computed tomography (CT) data, which inhibit the correct representation of shape and density of the metal and the surrounding tissue. The aim of this study was to investigate the impact of dental implants on the accuracy of dose calculations in radiation therapy planning and the benefit of metal artefact reduction (MAR). A second aim was to determine the treatment technique which is less sensitive to the presence of metallic implants in terms of dose calculation accuracy. Phantoms consisting of homogeneous water equivalent material surrounding dental implants were designed. Artefact-containing CT data were corrected using the correct density information. Intensity-modulated radiation therapy (IMRT) and volumetric modulated arc therapy (VMAT) plans were calculated on corrected and uncorrected CT data and compared to 2-dimensional dose measurements using GafChromic™ EBT2 films. For all plans the accuracy of dose calculations is significantly higher if performed on corrected CT data (p = 0.015). The agreement of calculated and measured dose distributions is significantly higher for VMAT than for IMRT plans for calculations on uncorrected CT data (p = 0.011) as well as on corrected CT data (p = 0.029). For IMRT and VMAT the application of metal artefact reduction significantly increases the agreement of dose calculations with film measurements. VMAT was found to provide the highest accuracy on corrected as well as on uncorrected CT data. VMAT is therefore preferable over IMRT for patients with metallic implants, if plan quality is comparable for the two techniques.

  9. Influence of metallic dental implants and metal artefacts on dose calculation accuracy

    International Nuclear Information System (INIS)

    Maerz, Manuel; Koelbl, Oliver; Dobler, Barbara

    2015-01-01

    Metallic dental implants cause severe streaking artefacts in computed tomography (CT) data, which inhibit the correct representation of shape and density of the metal and the surrounding tissue. The aim of this study was to investigate the impact of dental implants on the accuracy of dose calculations in radiation therapy planning and the benefit of metal artefact reduction (MAR). A second aim was to determine the treatment technique which is less sensitive to the presence of metallic implants in terms of dose calculation accuracy. Phantoms consisting of homogeneous water equivalent material surrounding dental implants were designed. Artefact-containing CT data were corrected using the correct density information. Intensity-modulated radiation therapy (IMRT) and volumetric modulated arc therapy (VMAT) plans were calculated on corrected and uncorrected CT data and compared to 2-dimensional dose measurements using GafChromic trademark EBT2 films. For all plans the accuracy of dose calculations is significantly higher if performed on corrected CT data (p = 0.015). The agreement of calculated and measured dose distributions is significantly higher for VMAT than for IMRT plans for calculations on uncorrected CT data (p = 0.011) as well as on corrected CT data (p = 0.029). For IMRT and VMAT the application of metal artefact reduction significantly increases the agreement of dose calculations with film measurements. VMAT was found to provide the highest accuracy on corrected as well as on uncorrected CT data. VMAT is therefore preferable over IMRT for patients with metallic implants, if plan quality is comparable for the two techniques. (orig.) [de

  10. Self-consistency corrections in effective-interaction calculations

    International Nuclear Information System (INIS)

    Starkand, Y.; Kirson, M.W.

    1975-01-01

    Large-matrix extended-shell-model calculations are used to compute self-consistency corrections to the effective interaction and to the linked-cluster effective interaction. The corrections are found to be numerically significant and to affect the rate of convergence of the corresponding perturbation series. The influence of various partial corrections is tested. It is concluded that self-consistency is an important effect in determining the effective interaction and improving the rate of convergence. (author)

  11. Correction of CT artifacts and its influence on Monte Carlo dose calculations

    International Nuclear Information System (INIS)

    Bazalova, Magdalena; Beaulieu, Luc; Palefsky, Steven; Verhaegen, Frank

    2007-01-01

    Computed tomography (CT) images of patients having metallic implants or dental fillings exhibit severe streaking artifacts. These artifacts may disallow tumor and organ delineation and compromise dose calculation outcomes in radiotherapy. We used a sinogram interpolation metal streaking artifact correction algorithm on several phantoms of exact-known compositions and on a prostate patient with two hip prostheses. We compared original CT images and artifact-corrected images of both. To evaluate the effect of the artifact correction on dose calculations, we performed Monte Carlo dose calculation in the EGSnrc/DOSXYZnrc code. For the phantoms, we performed calculations in the exact geometry, in the original CT geometry and in the artifact-corrected geometry for photon and electron beams. The maximum errors in 6 MV photon beam dose calculation were found to exceed 25% in original CT images when the standard DOSXYZnrc/CTCREATE calibration is used but less than 2% in artifact-corrected images when an extended calibration is used. The extended calibration includes an extra calibration point for a metal. The patient dose volume histograms of a hypothetical target irradiated by five 18 MV photon beams in a hypothetical treatment differ significantly in the original CT geometry and in the artifact-corrected geometry. This was found to be mostly due to miss-assignment of tissue voxels to air due to metal artifacts. We also developed a simple Monte Carlo model for a CT scanner and we simulated the contribution of scatter and beam hardening to metal streaking artifacts. We found that whereas beam hardening has a minor effect on metal artifacts, scatter is an important cause of these artifacts

  12. Recoil corrected bag model calculations for semileptonic weak decays

    International Nuclear Information System (INIS)

    Lie-Svendsen, Oe.; Hoegaasen, H.

    1987-02-01

    Recoil corrections to various model results for strangeness changing weak decay amplitudes have been developed. It is shown that the spurious reference frame dependence of earlier calculations is reduced. The second class currents are generally less important than obtained by calculations in the static approximation. Theoretical results are compared to observations. The agreement is quite good, although the values for the Cabibbo angle obtained by fits to the decay rates are somewhat to large

  13. Empirical correction for PM7 band gaps of transition-metal oxides.

    Science.gov (United States)

    Liu, Xiang; Sohlberg, Karl

    2016-01-01

    A post-calculation correction is established for PM7 band gaps of transition-metal oxides. The correction is based on the charge on the metal cation of interest, as obtained from MOPAC PM7 calculations. Application of the correction reduces the average error in the PM7 band gap from ~3 eV to ~1 eV. The residual error after correction is shown to be uncorrelated to the Hartree-Fock method upon which PM7 is based. Graphical Abstract Comparison between calculated band gaps and experimental band gaps for binary oxides. The orange crosses are for corrected PM7 band gaps. Blue squares are uncorrected values. The orange crosses fall closer to the diagonal dashed line, showing an overall improvement of the accuracy of calculated values.

  14. Efficient Color-Dressed Calculation of Virtual Corrections

    CERN Document Server

    Giele, Walter; Winter, Jan

    2010-01-01

    With the advent of generalized unitarity and parametric integration techniques, the construction of a generic Next-to-Leading Order Monte Carlo becomes feasible. Such a generator will entail the treatment of QCD color in the amplitudes. We extend the concept of color dressing to one-loop amplitudes, resulting in the formulation of an explicit algorithmic solution for the calculation of arbitrary scattering processes at Next-to-Leading order. The resulting algorithm is of exponential complexity, that is the numerical evaluation time of the virtual corrections grows by a constant multiplicative factor as the number of external partons is increased. To study the properties of the method, we calculate the virtual corrections to $n$-gluon scattering.

  15. Calculation and Analysis of Differential Corrections for BeiDou

    Science.gov (United States)

    Yang, Sainan; Chen, Junping; Zhang, Yize

    2015-04-01

    BeiDou Satellite Navigation System has been providing service forAsia-Pacific area. BeiDou uses observations of regional monitoring network to determine satellite orbit, which limits the satellite orbit accuracy. And the satellite clock error is produced by time synchronization system. The time synchronization delay of antenna device is general obtained through prior Calibration, and the residual calibration error is included in the satellite clock, which affects the prediction accuracy of satellite clock error. In this paper, we study the algorithms of Beidou differential corrections to improve the accuracy of satellite signals to improve the user positioning accuracy. In this algorithm, both pseudo-range and phase observations are used to calculate differential corrections. We process pseudo-range observations to obtain equivalent satellite clock error, which include satellite clock errors and orbit radial errors, as well as the average projection of orbit tangential and normal errors in combination. And the epoch-difference of phase observations are processed to eliminate the ambiguity which simplifies algorithms and ensure the relative accuracy (corrections variety between the epochs). Observations more than 10 stations in China are processed, and the equivalent clock error calculation results are analyzed, which shows that the satellite UDRE are significantly reduced and user location accuracy improves when the equivalent clock error corrections are applied. The residuals deducting equivalent satellite clock error contains the projection difference of satellite orbit error in all station (tangential and normal errors are main). We utilize the residuals to solve the tangential and normal orbit errors which cause the projection difference. The same observation data is processed. The results show that after calculating three-dimensional corrections, the satellite UDRE doesn't improve significantly compared to equivalent satellite clock error corrections and user

  16. Correction of rhodium detector signals for comparison to design calculations

    International Nuclear Information System (INIS)

    Judd, J.L.; Chang, R.Y.; Gabel, C.W.

    1989-01-01

    Rhodium detectors are used in many commercial pressurized water reactors PWRs [pressurized water reactor] as in-core neutron detectors. The signals from the detectors are the result of neutron absorption in 103 Rh and the subsequent beta decay of 104 Rh to 104 Pd. The rhodium depletes ∼1% per full-power month, so corrections are necessary to the detector signal to account for the effects of the rhodium depletion. These corrections result from the change in detector self-shielding with rhodium burnup and the change in rhodium concentration itself. Correction for the change in rhodium concentration is done by multiplication of the factor N(t)/N 0 , where N(t) is the rhodium concentration at time t and N 0 is the initial rhodium concentration. The calculation of the self-shielding factor is more complicated and is presented. A self-shielding factor based on the fraction of rhodium remaining was calculated with the CASMO-3 code. The results obtained from our comparisons of predicted and measured in-core detector signals show that the CASMO-3/SIMULATE-3 code package is an effective tool for estimating pin peaking and power distributions

  17. Application of a numerical transport correction in diffusion calculations

    International Nuclear Information System (INIS)

    Tomatis, Daniele; Dall'Osso, Aldo

    2011-01-01

    Full core calculations by ordinary transport methods can demand considerable computational time, hardly acceptable in the industrial work frame. However, the trend of next generation nuclear cores goes toward more heterogeneous systems, where transport phenomena of neutrons become very important. On the other hand, using diffusion solvers is more practical allowing faster calculations, but a specific formulation of the diffusion coefficient is requested to reproduce the scalar flux with reliable physical accuracy. In this paper, the Ronen method is used to evaluate numerically the diffusion coefficient in the slab reactor. The new diffusion solution is driven toward the solution of the integral neutron transport equation by non linear iterations. Better estimates of currents are computed and diffusion coefficients are corrected at node interfaces, still assuming Fick's law. This method enables obtaining closer results to the transport solution by a common solver in multigroup diffusion. (author)

  18. Calculated NWIS signatures for enriched uranium metal

    International Nuclear Information System (INIS)

    Valentine, T.E.; Mihalczo, J.T.; Koehler, P.E.

    1995-01-01

    Nuclear Weapons Identification System (NWIS) signatures have been calculated using a Monte Carlo transport code for measurement configurations of a 252 Cf source, detectors, and a uranium metal casting. NWIS signatures consist of a wide variety of time-and frequency-analysis signatures such as the time distribution of neutrons after californium fission, the time distribution of counts in a detector after a previous count, the number of times n pulses occur in a time interval, and various frequency-analysis signatures, such as auto-power and cross-power spectral densities, coherences, and a ratio of spectral densities. This ratio is independent of detection efficiency. The analysis presented here, using the MCNP-DSP code, evaluates the applicability of this method for measurement of the 235 U content of 19-kg castings of depleted uranium and uranium with enrichments of 20, 40, 60, 80, 90, and 93.2 wt % 235 U. The dependence of the wide variety of NWIS signatures on 235 U content and possible configurations of a measurement system are presented. These preliminary calculations indicate short measurement times. Additional calculations are being performed to optimize the source-detector-moderator-casting configuration for the shortest measurement time. Although the NWIS method was developed for nuclear weapons identification, the development of a small processor now allows it to be also applied in a practical way to subcriticality measurements, nuclear fuel process monitoring and qualitative nondestructive assay of special nuclear material

  19. Automatic calculation of supersymmetric renormalization group equations and loop corrections

    Science.gov (United States)

    Staub, Florian

    2011-03-01

    SARAH is a Mathematica package for studying supersymmetric models. It calculates for a given model the masses, tadpole equations and all vertices at tree-level. This information can be used by SARAH to write model files for CalcHep/ CompHep or FeynArts/ FormCalc. In addition, the second version of SARAH can derive the renormalization group equations for the gauge couplings, parameters of the superpotential and soft-breaking parameters at one- and two-loop level. Furthermore, it calculates the one-loop self-energies and the one-loop corrections to the tadpoles. SARAH can handle all N=1 SUSY models whose gauge sector is a direct product of SU(N) and U(1) gauge groups. The particle content of the model can be an arbitrary number of chiral superfields transforming as any irreducible representation with respect to the gauge groups. To implement a new model, the user has just to define the gauge sector, the particle, the superpotential and the field rotations to mass eigenstates. Program summaryProgram title: SARAH Catalogue identifier: AEIB_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEIB_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 97 577 No. of bytes in distributed program, including test data, etc.: 2 009 769 Distribution format: tar.gz Programming language: Mathematica Computer: All systems that Mathematica is available for Operating system: All systems that Mathematica is available for Classification: 11.1, 11.6 Nature of problem: A supersymmetric model is usually characterized by the particle content, the gauge sector and the superpotential. It is a time consuming process to obtain all necessary information for phenomenological studies from these basic ingredients. Solution method: SARAH calculates the complete Lagrangian for a given model whose

  20. Calculation of beam quality correction factor using Monte Carlo simulation

    International Nuclear Information System (INIS)

    Kawachi, T.; Saitoh, H.; Myojoyama, A.; Katayose, T.; Kojima, T.; Fukuda, K.; Inoue, M.

    2005-01-01

    In recent years, a number of the CyberKnife systems (Accuray C., U.S.) have been increasing significantly. However, the CyberKnife has unique treatment head structure and beam collimating system. Therefore, the global standard protocols can not be adopted for absolute absorbed dose dosimetry in CyberKnife beam. In this work, the energy spectrum of photon and electron from CyberKnife treatment head at 80 cm SSD and several depths in water are simulated with conscientious geometry using by the EGS Monte Carlo method. Furthermore, for calculation of the beam quality correction factor k Q , the mean restricted mass stopping power and the mass energy absorption coefficient of air, water and several chamber wall and waterproofing sleeve materials are calculated. As a result, the factors k Q CyberKnife beam for several ionization chambers are determined. And the relationship between the beam quality index PDD(10) x in CyberKnife beam and k Q is described in this report. (author)

  1. Trace metal speciation: Finally, correctly addressing trace metal issues

    International Nuclear Information System (INIS)

    Donard, O.F.X.

    2001-01-01

    The history of the development of trace metal speciation was discussed and the reasons behind the relatively slow widespread acceptance of its importance were presented. Partially, this was due to the lack of availability of commercial instrumentation and partly to the drive towards improving sensitivity in analytical chemistry which had focused attention on total concentration determinations. The sophistication and control of analytical instrumentation is now such that the spotlight must be turned onto the chemical species of an element present in a sample since this is what governs its behaviour in the biosphere. Indeed, several companies are currently considering the introduction of instrumentation specifically designed for metal species determination

  2. Exchange corrections to the bulk plasmon cross section of slow electrons in metals

    International Nuclear Information System (INIS)

    Yin, S.; Goodman, B.; Tosatti, E.

    1981-08-01

    We present a calculation of the simplest exchange correction to the low-energy electron cross section for plasmon creation in a free-electron-like metal with the density of Al. The resulting cancellation effect is found to be much too small to account for the anomalous delayed onset of plasmon losses, found in core level photo emission for Al. (author)

  3. Die Defects and Die Corrections in Metal Extrusion

    Directory of Open Access Journals (Sweden)

    Sayyad Zahid Qamar

    2018-05-01

    Full Text Available Extrusion is a very popular and multi-faceted manufacturing process. A large number of products for the automotive, aerospace, and construction sectors are produced through aluminum extrusion. Many defects in the extruded products occur because of the conditions of the dies and tooling. The problems in dies can be due to material issues, design and manufacturing, or severe usage. They can be avoided by maintaining the billet quality, by controlling the extrusion process parameters, and through routine maintenance. Die problems that occur on a day-to-day basis are mostly repairable and are rectified through various types of die correction operations. These defects and repair operations have not been reported in detail in the published literature. The current paper presents an in-depth description of repairable die defects and related die correction operations in metal extrusion. All major die defects are defined and classified, and their causes, preventive measures, and die correction operations are described. A brief frequency-based statistical study of die defects is also carried out to identify the most frequent die corrections. This work can be of direct benefit to plant engineers and operators and to researchers and academics in the field of metal extrusion.

  4. Local-field correction in the lattice dynamics of b.b.c. transition metals

    International Nuclear Information System (INIS)

    Onwuagba, B.N.

    1984-01-01

    It is shown that the off-diagonal components of the inverse dielectric matrix which determine the local-field correction associated with s-d interactions, make contributions to the dynamical matrix for phonon dispersion in the body-centred cubic transition metals V, Nb and Ta which tend to cancel the Born-Mayer contribution, just as the diagonal components of the inverse dielectric matrix tend to cancel or screen the long-range (Coulombic) contribution. Numerical calculations show that the cancellation of the Born-Mayer contribution to the dynamical matrix by the local-field correction is such that the effective short-range interatomic potential turns out to be attractive rather than repulsive in these metals and accounts for some peculiar shapes of the major soft modes observed in these metals

  5. On calculation of lattice parameters of refractory metal solid solutions

    International Nuclear Information System (INIS)

    Barsukov, A.D.; Zhuravleva, A.D.; Pedos, A.A.

    1995-01-01

    Technique for calculating lattice periods of solid solutions is suggested. Experimental and calculation values of lattice periods of some solid solutions on the basis of refractory metals (V-Cr, Nb-Zr, Mo-W and other) are presented. Calculation error was correlated with experimental one. 7 refs.; 2 tabs

  6. A Method for Correcting IMRT Optimizer Heterogeneity Dose Calculations

    International Nuclear Information System (INIS)

    Zacarias, Albert S.; Brown, Mellonie F.; Mills, Michael D.

    2010-01-01

    Radiation therapy treatment planning for volumes close to the patient's surface, in lung tissue and in the head and neck region, can be challenging for the planning system optimizer because of the complexity of the treatment and protected volumes, as well as striking heterogeneity corrections. Because it is often the goal of the planner to produce an isodose plan with uniform dose throughout the planning target volume (PTV), there is a need for improved planning optimization procedures for PTVs located in these anatomical regions. To illustrate such an improved procedure, we present a treatment planning case of a patient with a lung lesion located in the posterior right lung. The intensity-modulated radiation therapy (IMRT) plan generated using standard optimization procedures produced substantial dose nonuniformity across the tumor caused by the effect of lung tissue surrounding the tumor. We demonstrate a novel iterative method of dose correction performed on the initial IMRT plan to produce a more uniform dose distribution within the PTV. This optimization method corrected for the dose missing on the periphery of the PTV and reduced the maximum dose on the PTV to 106% from 120% on the representative IMRT plan.

  7. Calculation and measurement of radiation corrections for plasmon resonances in nanoparticles

    Science.gov (United States)

    Hung, L.; Lee, S. Y.; McGovern, O.; Rabin, O.; Mayergoyz, I.

    2013-08-01

    The problem of plasmon resonances in metallic nanoparticles can be formulated as an eigenvalue problem under the condition that the wavelengths of the incident radiation are much larger than the particle dimensions. As the nanoparticle size increases, the quasistatic condition is no longer valid. For this reason, the accuracy of the electrostatic approximation may be compromised and appropriate radiation corrections for the calculation of resonance permittivities and resonance wavelengths are needed. In this paper, we present the radiation corrections in the framework of the eigenvalue method for plasmon mode analysis and demonstrate that the computational results accurately match analytical solutions (for nanospheres) and experimental data (for nanorings and nanocubes). We also demonstrate that the optical spectra of silver nanocube suspensions can be fully assigned to dipole-type resonance modes when radiation corrections are introduced. Finally, our method is used to predict the resonance wavelengths for face-to-face silver nanocube dimers on glass substrates. These results may be useful for the indirect measurements of the gaps in the dimers from extinction cross-section observations.

  8. Calculated Bulk Properties of the Actinide Metals

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt; Andersen, O. K.; Johansson, B.

    1978-01-01

    Self-consistent relativistic calculations of the electronic properties for seven actinides (Ac-Am) have been performed using the linear muffin-tin orbitals method within the atomic-sphere approximation. Exchange and correlation were included in the local spin-density scheme. The theory explains...... the variation of the atomic volume and the bulk modulus through the 5f series in terms of an increasing 5f binding up to plutonium followed by a sudden localisation (through complete spin polarisation) in americium...

  9. Calculation of the collective mass-parameter including RPA corrections

    International Nuclear Information System (INIS)

    Pal, M.K.; Zawischa, D.; Speth, J.

    1975-01-01

    A derivation of the vibrational mass-parameter B is given which makes the consistency with RPA calculations explicit. The expected enhancement by the residual particle-hole and particle-particle interaction is demonstrated by solving the quasiparticle-RPA for deformed nuclei in the rare earth region. (orig.) [de

  10. Calculation of mixed depth for some metal-Si systems

    International Nuclear Information System (INIS)

    Poker, D.B.

    1986-01-01

    The linearity of mixing during ion beam mixing of metals on Si has been found to depend critically upon the method by which the mixed depth is determined. For nonstoichiometric, diffuse mixing, several methods of calculating the mixed depth may be used, namely: integrated area, moment, error function, and 10%-90%. For stoichiometric mixing, the determination of the mixed depth is somewhat more straightforward, and several of the same methods may be used. Some of these methods suffer from the exhibition of an initial offset due to the finite detector resolution. An empirical method of removing the offset using a cubic correction is an improvement, but adds a nonlinear perturbation to the power law dependence on dose, approaching 2/3 for small depths. The effect of detector resolution on the measured depth of mixing is given for several methods, using simulated data with a linear increase in depth as a function of dose. The results effect on the exponent of a power law fit to the dose dependence is given. Only the moment method is immune to the resolution effects

  11. Approaches to reducing photon dose calculation errors near metal implants

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Jessie Y.; Followill, David S.; Howell, Rebecca M.; Mirkovic, Dragan; Kry, Stephen F., E-mail: sfkry@mdanderson.org [Department of Radiation Physics, The University of Texas MD Anderson Cancer Center, 1515 Holcombe Boulevard, Houston, Texas 77030 and Graduate School of Biomedical Sciences, The University of Texas Health Science Center Houston, Houston, Texas 77030 (United States); Liu, Xinming [Department of Imaging Physics, The University of Texas MD Anderson Cancer Center, 1515 Holcombe Boulevard, Houston, Texas 77030 and Graduate School of Biomedical Sciences, The University of Texas Health Science Center Houston, Houston, Texas 77030 (United States); Stingo, Francesco C. [Department of Biostatistics, The University of Texas MD Anderson Cancer Center, 1515 Holcombe Boulevard, Houston, Texas 77030 and Graduate School of Biomedical Sciences, The University of Texas Health Science Center Houston, Houston, Texas 77030 (United States)

    2016-09-15

    Purpose: Dose calculation errors near metal implants are caused by limitations of the dose calculation algorithm in modeling tissue/metal interface effects as well as density assignment errors caused by imaging artifacts. The purpose of this study was to investigate two strategies for reducing dose calculation errors near metal implants: implementation of metal-based energy deposition kernels in the convolution/superposition (C/S) dose calculation method and use of metal artifact reduction methods for computed tomography (CT) imaging. Methods: Both error reduction strategies were investigated using a simple geometric slab phantom with a rectangular metal insert (composed of titanium or Cerrobend), as well as two anthropomorphic phantoms (one with spinal hardware and one with dental fillings), designed to mimic relevant clinical scenarios. To assess the dosimetric impact of metal kernels, the authors implemented titanium and silver kernels in a commercial collapsed cone C/S algorithm. To assess the impact of CT metal artifact reduction methods, the authors performed dose calculations using baseline imaging techniques (uncorrected 120 kVp imaging) and three commercial metal artifact reduction methods: Philips Healthcare’s O-MAR, GE Healthcare’s monochromatic gemstone spectral imaging (GSI) using dual-energy CT, and GSI with metal artifact reduction software (MARS) applied. For the simple geometric phantom, radiochromic film was used to measure dose upstream and downstream of metal inserts. For the anthropomorphic phantoms, ion chambers and radiochromic film were used to quantify the benefit of the error reduction strategies. Results: Metal kernels did not universally improve accuracy but rather resulted in better accuracy upstream of metal implants and decreased accuracy directly downstream. For the clinical cases (spinal hardware and dental fillings), metal kernels had very little impact on the dose calculation accuracy (<1.0%). Of the commercial CT artifact

  12. Approaches to reducing photon dose calculation errors near metal implants

    International Nuclear Information System (INIS)

    Huang, Jessie Y.; Followill, David S.; Howell, Rebecca M.; Mirkovic, Dragan; Kry, Stephen F.; Liu, Xinming; Stingo, Francesco C.

    2016-01-01

    Purpose: Dose calculation errors near metal implants are caused by limitations of the dose calculation algorithm in modeling tissue/metal interface effects as well as density assignment errors caused by imaging artifacts. The purpose of this study was to investigate two strategies for reducing dose calculation errors near metal implants: implementation of metal-based energy deposition kernels in the convolution/superposition (C/S) dose calculation method and use of metal artifact reduction methods for computed tomography (CT) imaging. Methods: Both error reduction strategies were investigated using a simple geometric slab phantom with a rectangular metal insert (composed of titanium or Cerrobend), as well as two anthropomorphic phantoms (one with spinal hardware and one with dental fillings), designed to mimic relevant clinical scenarios. To assess the dosimetric impact of metal kernels, the authors implemented titanium and silver kernels in a commercial collapsed cone C/S algorithm. To assess the impact of CT metal artifact reduction methods, the authors performed dose calculations using baseline imaging techniques (uncorrected 120 kVp imaging) and three commercial metal artifact reduction methods: Philips Healthcare’s O-MAR, GE Healthcare’s monochromatic gemstone spectral imaging (GSI) using dual-energy CT, and GSI with metal artifact reduction software (MARS) applied. For the simple geometric phantom, radiochromic film was used to measure dose upstream and downstream of metal inserts. For the anthropomorphic phantoms, ion chambers and radiochromic film were used to quantify the benefit of the error reduction strategies. Results: Metal kernels did not universally improve accuracy but rather resulted in better accuracy upstream of metal implants and decreased accuracy directly downstream. For the clinical cases (spinal hardware and dental fillings), metal kernels had very little impact on the dose calculation accuracy (<1.0%). Of the commercial CT artifact

  13. Using BRDFs for accurate albedo calculations and adjacency effect corrections

    Energy Technology Data Exchange (ETDEWEB)

    Borel, C.C.; Gerstl, S.A.W.

    1996-09-01

    In this paper the authors discuss two uses of BRDFs in remote sensing: (1) in determining the clear sky top of the atmosphere (TOA) albedo, (2) in quantifying the effect of the BRDF on the adjacency point-spread function and on atmospheric corrections. The TOA spectral albedo is an important parameter retrieved by the Multi-angle Imaging Spectro-Radiometer (MISR). Its accuracy depends mainly on how well one can model the surface BRDF for many different situations. The authors present results from an algorithm which matches several semi-empirical functions to the nine MISR measured BRFs that are then numerically integrated to yield the clear sky TOA spectral albedo in four spectral channels. They show that absolute accuracies in the albedo of better than 1% are possible for the visible and better than 2% in the near infrared channels. Using a simplified extensive radiosity model, the authors show that the shape of the adjacency point-spread function (PSF) depends on the underlying surface BRDFs. The adjacency point-spread function at a given offset (x,y) from the center pixel is given by the integral of transmission-weighted products of BRDF and scattering phase function along the line of sight.

  14. Correct fair market value calculation needed to avoid regulatory challenges.

    Science.gov (United States)

    Dietrich, M O

    1997-09-01

    In valuing a physician practice for acquisition, it is important for buyers and sellers to distinguish between fair market value and strategic value. Although many buyers would willingly pay for the strategic value of a practice, tax-exempt buyers are required by law to consider only the fair market value in setting a bid price. Valuators must adjust group earnings to exclude items that do not apply to any willing seller and include items that do apply to any willing seller to arrive at the fair market value of the practice. In addition, the weighted average cost of capital (WACC), which becomes the discount rate in the valuation model, is critical to the measure of value of the practice. Small medical practices are assumed to have few hard assets and little long-term debt, and the WACC is calculated on the basis of those assumptions. When a small practice has considerable debt, however, this calculated WACC may be inappropriate for valuing the practice. In every case, evidence that shows that a transaction has been negotiated "at arm's length" should stave off any regulatory challenge.

  15. Progress in calculations of the superconducting properties of transition metals

    International Nuclear Information System (INIS)

    Butler, W.H.

    1979-01-01

    First principles calculations of the electron--phonon parameters of d-band metals can now be performed to an accuracy of about 10% for averaged quantities such as the mass enhancement or the room temperature resistivity. Quantities such as the spectral function α 2 F(ω) or the phonon linewidth which describe the electron--phonon interaction in more detail can also be calculated. Agreement between calculated and experimental phonon linewidths is generally good but there are differences between the experimental and calculated versions of α 2 F(ω). Calculations of the thermodynamic critical field and the upper critical field for Nb agree well with experiment

  16. Higher derivative corrections to incoherent metallic transport in holography

    Energy Technology Data Exchange (ETDEWEB)

    Baggioli, Matteo [Institut de Física d’Altes Energies (IFAE), Universitat Autónoma de Barcelona,The Barcelona Institute of Science and Technology,Campus UAB, 08193 Bellaterra (Barcelona) (Spain); Crete Center for Theoretical Physics and I.P.P., Department of Physics, University of Crete,71003 Heraklion (Greece); Goutéraux, Blaise [Nordita, KTH Royal Institute of Technology and Stockholm University,Roslagstullsbacken 23, SE-106 91 Stockholm (Sweden); Stanford Institute for Theoretical Physics, Department of Physics, Stanford University,Varian Laboratory of Physics, 382 Via Pueblo Mall, Stanford, CA 94305-4060 (United States); APC, Université Paris 7, CNRS/IN2P3, CEA/IRFU, Obs. de Paris,Sorbonne Paris Cité (UMR du CNRS 7164),Bâtiment Condorcet, 10, rue Alice Domon et Léonie Duquet, F-75205, Paris Cedex 13 (France); Kiritsis, Elias [APC, Université Paris 7, CNRS/IN2P3, CEA/IRFU, Obs. de Paris,Sorbonne Paris Cité (UMR du CNRS 7164),Bâtiment Condorcet, 10, rue Alice Domon et Léonie Duquet, F-75205, Paris Cedex 13 (France); Crete Center for Theoretical Physics and I.P.P., Department of Physics, University of Crete,71003 Heraklion (Greece); Crete Center for Quantum Complexity and Nanotechnology, University of Crete,71003 Heraklion (Greece); Li, Wei-Jia [Institute of Theoretical Physics, School of Physics and Optoelectronic Technology,Dalian University of Technology, 214 School of Physics,2 Linggong road, Ganjingzi District, Dalian 116024, Liaoning Province (China); Crete Center for Theoretical Physics and I.P.P., Department of Physics, University of Crete,71003 Heraklion (Greece)

    2017-03-31

    Transport in strongly-disordered, metallic systems is governed by diffusive processes. Based on quantum mechanics, it has been conjectured that these diffusivities obey a lower bound D/v{sup 2}≳ℏ/k{sub B}T, the saturation of which provides a mechanism for the T-linear resistivity of bad metals. This bound features a characteristic velocity v, which was later argued to be the butterfly velocity v{sub B}, based on holographic models of transport. This establishes a link between incoherent metallic transport, quantum chaos and Planckian timescales. Here we study higher derivative corrections to an effective holographic action of homogeneous disorder. The higher derivative terms involve only the charge and translation symmetry breaking sector. We show that they have a strong impact on the bound on charge diffusion D{sub c}/v{sub B}{sup 2}≳ℏ/k{sub B}T, by potentially making the coefficient of its right-hand side arbitrarily small. On the other hand, the bound on energy diffusion is not affected.

  17. Theoretical calculations of positron lifetimes for metal oxides

    International Nuclear Information System (INIS)

    Mizuno, Masataka; Araki, Hideki; Shirai, Yasuharu

    2004-01-01

    Our recent positron lifetime measurements for metal oxides suggest that positron lifetimes of bulk state in metal oxides are shorter than previously reported values. We have performed theoretical calculations of positron lifetimes for bulk and vacancy states in MgO and ZnO using first-principles electronic structure calculations and discuss the validity of positron lifetime calculations for insulators. By comparing the calculated positron lifetimes to the experimental values, it wa found that the semiconductor model well reproduces the experimental positron lifetime. The longer positron lifetime previously reported can be considered to arise from not only the bulk but also from the vacancy induced by impurities. In the case of cation vacancy, the calculated positron lifetime based on semiconductor model is shorter than the experimental value, which suggests that the inward relaxation occurs around the cation vacancy trapping the positron. (author)

  18. Calculated surface-energy anomaly in the 3d metals

    DEFF Research Database (Denmark)

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

    1992-01-01

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

  19. 'TrueCoinc' software utility for calculation of the true coincidence correction

    International Nuclear Information System (INIS)

    Sudar, S.

    2002-01-01

    The true coincidence correction plays an important role in the overall accuracy of the γ ray spectrometry especially in the case of present-day high volume detectors. The calculation of true coincidence corrections needs detailed nuclear structure information. Recently these data are available in computerized form from the Nuclear Data Centers through the Internet or on a CD-ROM of the Table of Isotopes. The aim has been to develop software for this calculation, using available databases for the levels data. The user has to supply only the parameters of the detector to be used. The new computer program runs under the Windows 95/98 operating system. In the framework of the project a new formula was prepared for calculating the summing out correction and calculation of the intensity of alias lines (sum peaks). The file converter for reading the ENDSF-2 type files was completed. Reading and converting the original ENDSF was added to the program. A computer accessible database of the X rays energies and intensities was created. The X ray emissions were taken in account in the 'summing out' calculation. Calculation of the true coincidence 'summing in' correction was done. The output was arranged to show independently two types of corrections and to calculate the final correction as multiplication of the two. A minimal intensity threshold can be set to show the final list only for the strongest lines. The calculation takes into account all the transitions, independently of the threshold. The program calculates the intensity of X rays (K, L lines). The true coincidence corrections for X rays were calculated. The intensities of the alias γ lines were calculated. (author)

  20. Calculated stacking-fault energies of elemental metals

    DEFF Research Database (Denmark)

    Rosengaard, N. M.; Skriver, Hans Lomholt

    1993-01-01

    -sphere approximations. The results are in excellent agreement with recent layer Korringa-Kohn-Rostoker Green's-function calculations where stacking-fault energies for Ni, Cu, Rh, Pd, Ag, Ir, and Au were found by means of the the so-called force theorem. We find that the self-consistent fault energies for all the metals...

  1. Calculator for the correction of the experimental specific migration for comparison with the legislative limit

    DEFF Research Database (Denmark)

    Petersen, Jens Højslev; Hoekstra, Eddo J.

    The EURL-NRL-FCM Taskforce on the Fourth Amendment of the Plastic Directive 2002/72/EC developed a calculator for the correction of the test results for comparison with the specific migration limit (SML). The calculator calculates the maximum acceptable specific migration under the given experime......The EURL-NRL-FCM Taskforce on the Fourth Amendment of the Plastic Directive 2002/72/EC developed a calculator for the correction of the test results for comparison with the specific migration limit (SML). The calculator calculates the maximum acceptable specific migration under the given...... experimental conditions in food or food stimulant and indicates whether the test result is in compliance with the legislation. This calculator includes the Fat Reduction Factor, the simulant D Reduction Factor and the factor of the difference in surface-to-volume ratio between test and real food contact....

  2. A correction scheme for a simplified analytical random walk model algorithm of proton dose calculation in distal Bragg peak regions

    Science.gov (United States)

    Yao, Weiguang; Merchant, Thomas E.; Farr, Jonathan B.

    2016-10-01

    The lateral homogeneity assumption is used in most analytical algorithms for proton dose, such as the pencil-beam algorithms and our simplified analytical random walk model. To improve the dose calculation in the distal fall-off region in heterogeneous media, we analyzed primary proton fluence near heterogeneous media and propose to calculate the lateral fluence with voxel-specific Gaussian distributions. The lateral fluence from a beamlet is no longer expressed by a single Gaussian for all the lateral voxels, but by a specific Gaussian for each lateral voxel. The voxel-specific Gaussian for the beamlet of interest is calculated by re-initializing the fluence deviation on an effective surface where the proton energies of the beamlet of interest and the beamlet passing the voxel are the same. The dose improvement from the correction scheme was demonstrated by the dose distributions in two sets of heterogeneous phantoms consisting of cortical bone, lung, and water and by evaluating distributions in example patients with a head-and-neck tumor and metal spinal implants. The dose distributions from Monte Carlo simulations were used as the reference. The correction scheme effectively improved the dose calculation accuracy in the distal fall-off region and increased the gamma test pass rate. The extra computation for the correction was about 20% of that for the original algorithm but is dependent upon patient geometry.

  3. 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)

  4. Iterative metal artifact reduction improves dose calculation accuracy. Phantom study with dental implants

    Energy Technology Data Exchange (ETDEWEB)

    Maerz, Manuel; Mittermair, Pia; Koelbl, Oliver; Dobler, Barbara [Regensburg University Medical Center, Department of Radiotherapy, Regensburg (Germany); Krauss, Andreas [Siemens Healthcare GmbH, Forchheim (Germany)

    2016-06-15

    Metallic dental implants cause severe streaking artifacts in computed tomography (CT) data, which affect the accuracy of dose calculations in radiation therapy. The aim of this study was to investigate the benefit of the metal artifact reduction algorithm iterative metal artifact reduction (iMAR) in terms of correct representation of Hounsfield units (HU) and dose calculation accuracy. Heterogeneous phantoms consisting of different types of tissue equivalent material surrounding metallic dental implants were designed. Artifact-containing CT data of the phantoms were corrected using iMAR. Corrected and uncorrected CT data were compared to synthetic CT data to evaluate accuracy of HU reproduction. Intensity-modulated radiation therapy (IMRT) and volumetric modulated arc therapy (VMAT) plans were calculated in Oncentra v4.3 on corrected and uncorrected CT data and compared to Gafchromic trademark EBT3 films to assess accuracy of dose calculation. The use of iMAR increased the accuracy of HU reproduction. The average deviation of HU decreased from 1006 HU to 408 HU in areas including metal and from 283 HU to 33 HU in tissue areas excluding metal. Dose calculation accuracy could be significantly improved for all phantoms and plans: The mean passing rate for gamma evaluation with 3 % dose tolerance and 3 mm distance to agreement increased from 90.6 % to 96.2 % if artifacts were corrected by iMAR. The application of iMAR allows metal artifacts to be removed to a great extent which leads to a significant increase in dose calculation accuracy. (orig.) [German] Metallische Implantate verursachen streifenfoermige Artefakte in CT-Bildern, welche die Dosisberechnung beeinflussen. In dieser Studie soll der Nutzen des iterativen Metall-Artefakt-Reduktions-Algorithmus iMAR hinsichtlich der Wiedergabetreue von Hounsfield-Werten (HU) und der Genauigkeit von Dosisberechnungen untersucht werden. Es wurden heterogene Phantome aus verschiedenen Arten gewebeaequivalenten Materials mit

  5. Correction of the calculation of beam loading based in the RF power diffusion equation

    International Nuclear Information System (INIS)

    Silva, R. da.

    1980-01-01

    It is described an empirical correction based upon experimental datas of others authors in ORELA, GELINA and SLAC accelerators, to the calculation of the energy loss due to the beam loading effect as stated by the RF power diffusion equation theory an accelerating structure. It is obtained a dependence of this correction with the electron pulse full width half maximum, but independent of the electron energy. (author) [pt

  6. Wall attenuation and scatter corrections for ion chambers: measurements versus calculations

    Energy Technology Data Exchange (ETDEWEB)

    Rogers, D W.O.; Bielajew, A F [National Research Council of Canada, Ottawa, ON (Canada). Div. of Physics

    1990-08-01

    In precision ion chamber dosimetry in air, wall attenuation and scatter are corrected for A{sub wall} (K{sub att} in IAEA terminology, K{sub w}{sup -1} in standards laboratory terminology). Using the EGS4 system the authors show that Monte Carlo calculated A{sub wall} factors predict relative variations in detector response with wall thickness which agree with all available experimental data within a statistical uncertainty of less than 0.1%. They calculated correction factors for use in exposure and air kerma standards are different by up to 1% from those obtained by extrapolating these same measurements. Using calculated correction factors would imply increases of 0.7-1.0% in the exposure and air kerma standards based on spherical and large diameter, large length cylindrical chambers and decreases of 0.3-0.5% for standards based on large diameter pancake chambers. (author).

  7. Consistent calculation of the polarization electric dipole moment by the shell-correction method

    International Nuclear Information System (INIS)

    Denisov, V.Yu.

    1992-01-01

    Macroscopic calculations of the polarization electric dipole moment which arises in nuclei with an octupole deformation are discussed in detail. This dipole moment is shown to depend on the position of the center of gravity. The conditions of consistency of the radii of the proton and neutron potentials and the radii of the proton and neutron surfaces, respectively, are discussed. These conditions must be incorporated in a shell-correction calculation of this dipole moment. A correct calculation of this moment by the shell-correction method is carried out. Dipole transitions between (on the one hand) levels belonging to an octupole vibrational band and (on the other) the ground state in rare-earth nuclei with a large quadrupole deformation are studied. 19 refs., 3 figs

  8. Pencil kernel correction and residual error estimation for quality-index-based dose calculations

    International Nuclear Information System (INIS)

    Nyholm, Tufve; Olofsson, Joergen; Ahnesjoe, Anders; Georg, Dietmar; Karlsson, Mikael

    2006-01-01

    Experimental data from 593 photon beams were used to quantify the errors in dose calculations using a previously published pencil kernel model. A correction of the kernel was derived in order to remove the observed systematic errors. The remaining residual error for individual beams was modelled through uncertainty associated with the kernel model. The methods were tested against an independent set of measurements. No significant systematic error was observed in the calculations using the derived correction of the kernel and the remaining random errors were found to be adequately predicted by the proposed method

  9. Quantum size correction to the work function and the centroid of excess charge in positively ionized simple metal clusters

    Directory of Open Access Journals (Sweden)

    M. Payami

    2003-12-01

    Full Text Available  In this work, we have shown the important role of the finite-size correction to the work function in predicting the correct position of the centroid of excess charge in positively charged simple metal clusters with different values . For this purpose, firstly we have calculated the self-consistent Kohn-Sham energies of neutral and singly-ionized clusters with sizes in the framework of local spin-density approximation and stabilized jellium model (SJM as well as simple jellium model (JM with rigid jellium. Secondly, we have fitted our results to the asymptotic ionization formulas both with and without the size correction to the work function. The results of fittings show that the formula containing the size correction predict a correct position of the centroid inside the jellium while the other predicts a false position, outside the jellium sphere.

  10. Quantum size correction to the work function and centroid of excess charge in positively ionized simple metal clusters

    International Nuclear Information System (INIS)

    Payami, M.

    2004-01-01

    In this work, we have shown the important role of the finite-size correction to the work function in predicting the correct position of the centroid of excess charge in positively charged simple metal clusters with different r s values (2≤ r s ≥ 7). For this purpose, firstly we have calculated the self-consistent Kohn-Sham energies of neutral and singly-ionized clusters with sizes 2≤ N ≥100 in the framework of local spin-density approximation and stabilized jellium model as well as simple jellium model with rigid jellium. Secondly, we have fitted our results to the asymptotic ionization formulas both with and without the size correction to the work function. The results of fittings show that the formula containing the size correction predict a correct position of the centroid inside the jellium while the other predicts a false position, outside the jellium sphere

  11. Scoliosis correction with shape-memory metal: results of an experimental study

    OpenAIRE

    Wever, D.; Elstrodt, J.; Veldhuizen, A.; v Horn, J.

    2001-01-01

    The biocompatibility and functionality of a new scoliosis correction device, based on the properties of the shape-memory metal nickel-titanium alloy, were studied. With this device, the shape recovery forces of a shape-memory metal rod are used to achieve a gradual three-dimensional scoliosis correction. In the experimental study the action of the new device was inverted: the device was used to induce a scoliotic curve instead of correcting one. Surgical procedures were performed in six pigs....

  12. Cation-exchanged SAPO-34 for adsorption-based hydrocarbon separations: predictions from dispersion-corrected DFT calculations.

    Science.gov (United States)

    Fischer, Michael; Bell, Robert G

    2014-10-21

    The influence of the nature of the cation on the interaction of the silicoaluminophosphate SAPO-34 with small hydrocarbons (ethane, ethylene, acetylene, propane, propylene) is investigated using periodic density-functional theory calculations including a semi-empirical dispersion correction (DFT-D). Initial calculations are used to evaluate which of the guest-accessible cation sites in the chabazite-type structure is energetically preferred for a set of ten cations, which comprises four alkali metals (Li(+), Na(+), K(+), Rb(+)), three alkaline earth metals (Mg(2+), Ca(2+), Sr(2+)), and three transition metals (Cu(+), Ag(+), Fe(2+)). All eight cations that are likely to be found at the SII site (centre of a six-ring) are then included in the following investigation, which studies the interaction with the hydrocarbon guest molecules. In addition to the interaction energies, some trends and peculiarities regarding the adsorption geometries are analysed, and electron density difference plots obtained from the calculations are used to gain insights into the dominant interaction types. In addition to dispersion interactions, electrostatic and polarisation effects dominate for the main group cations, whereas significant orbital interactions are observed for unsaturated hydrocarbons interacting with transition metal (TM) cations. The differences between the interaction energies obtained for pairs of hydrocarbons of interest (such as ethylene-ethane and propylene-propane) deliver some qualitative insights: if this energy difference is large, it can be expected that the material will exhibit a high selectivity in the adsorption-based separation of alkene-alkane mixtures, which constitutes a problem of considerable industrial relevance. While the calculations show that TM-exchanged SAPO-34 materials are likely to exhibit a very high preference for alkenes over alkanes, the strong interaction may render an application in industrial processes impractical due to the large amount

  13. An improved correlated sampling method for calculating correction factor of detector

    International Nuclear Information System (INIS)

    Wu Zhen; Li Junli; Cheng Jianping

    2006-01-01

    In the case of a small size detector lying inside a bulk of medium, there are two problems in the correction factors calculation of the detectors. One is that the detector is too small for the particles to arrive at and collide in; the other is that the ratio of two quantities is not accurate enough. The method discussed in this paper, which combines correlated sampling with modified particle collision auto-importance sampling, and has been realized on the MCNP-4C platform, can solve these two problems. Besides, other 3 variance reduction techniques are also combined with correlated sampling respectively to calculate a simple calculating model of the correction factors of detectors. The results prove that, although all the variance reduction techniques combined with correlated sampling can improve the calculating efficiency, the method combining the modified particle collision auto-importance sampling with the correlated sampling is the most efficient one. (authors)

  14. Muon contact hyperfine field in metals: A DFT calculation

    Science.gov (United States)

    Onuorah, Ifeanyi John; Bonfà, Pietro; De Renzi, Roberto

    2018-05-01

    In positive muon spin rotation and relaxation spectroscopy it is becoming customary to take advantage of density functional theory (DFT) based computational methods to aid the experimental data analysis. DFT-aided muon site determination is especially useful for measurements performed in magnetic materials, where large contact hyperfine interactions may arise. Here we present a systematic analysis of the accuracy of the ab initio estimation of muon's hyperfine contact field on elemental transition metals, performing state-of-the-art spin-polarized plane-wave DFT and using the projector-augmented pseudopotential approach, which allows one to include the core state effects due to the spin ordering. We further validate this method in not-so-simple, noncentrosymmetric metallic compounds, presently of topical interest for their spiral magnetic structure giving rise to skyrmion phases, such as MnSi and MnGe. The calculated hyperfine fields agree with experimental values in all cases, provided the spontaneous spin magnetization of the metal is well reproduced within the approach. To overcome the known limits of the conventional mean-field approximation of DFT on itinerant magnets, we adopt the so-called reduced Stoner theory [L. Ortenzi et al., Phys. Rev. B 86, 064437 (2012), 10.1103/PhysRevB.86.064437]. We establish the accuracy of the estimated muon contact field in metallic compounds with DFT and our results show improved agreement with experiments compared to those of earlier publications.

  15. Calculation of “LS-curves” for coincidence summing corrections in gamma ray spectrometry

    Science.gov (United States)

    Vidmar, Tim; Korun, Matjaž

    2006-01-01

    When coincidence summing correction factors for extended samples are calculated in gamma-ray spectrometry from full-energy-peak and total efficiencies, their variation over the sample volume needs to be considered. In other words, the correction factors cannot be computed as if the sample were a point source. A method developed by Blaauw and Gelsema takes the variation of the efficiencies over the sample volume into account. It introduces the so-called LS-curve in the calibration procedure and only requires the preparation of a single standard for each sample geometry. We propose to replace the standard preparation by calculation and we show that the LS-curves resulting from our method yield coincidence summing correction factors that are consistent with the LS values obtained from experimental data.

  16. A screening-corrected additivity rule for the calculation of electron scattering from macro-molecules

    International Nuclear Information System (INIS)

    Blanco, F; Garcia, G

    2009-01-01

    A simplified form of the well-known screening-corrected additivity rule procedure for the calculation of electron-molecule cross sections is proposed for the treatment of some very large macro-molecules. While the comparison of the standard and simplified treatments for a DNA dodecamer reveals very similar results, the new treatment presents some important advantages for large molecules.

  17. First-order corrections to random-phase approximation GW calculations in silicon and diamond

    NARCIS (Netherlands)

    Ummels, R.T.M.; Bobbert, P.A.; van Haeringen, W.

    1998-01-01

    We report on ab initio calculations of the first-order corrections in the screened interaction W to the random-phase approximation polarizability and to the GW self-energy, using a noninteracting Green's function, for silicon and diamond. It is found that the first-order vertex and self-consistency

  18. Importance of semicore states in GW calculations for simulating accurately the photoemission spectra of metal phthalocyanine molecules.

    Science.gov (United States)

    Umari, P; Fabris, S

    2012-05-07

    The quasi-particle energy levels of the Zn-Phthalocyanine (ZnPc) molecule calculated with the GW approximation are shown to depend sensitively on the explicit description of the metal-center semicore states. We find that the calculated GW energy levels are in good agreement with the measured experimental photoemission spectra only when explicitly including the Zn 3s and 3p semicore states in the valence. The main origin of this effect is traced back to the exchange term in the self-energy GW approximation. Based on this finding, we propose a simplified approach for correcting GW calculations of metal phthalocyanine molecules that avoids the time-consuming explicit treatment of the metal semicore states. Our method allows for speeding up the calculations without compromising the accuracy of the computed spectra.

  19. Calculation of the Pitot tube correction factor for Newtonian and non-Newtonian fluids.

    Science.gov (United States)

    Etemad, S Gh; Thibault, J; Hashemabadi, S H

    2003-10-01

    This paper presents the numerical investigation performed to calculate the correction factor for Pitot tubes. The purely viscous non-Newtonian fluids with the power-law model constitutive equation were considered. It was shown that the power-law index, the Reynolds number, and the distance between the impact and static tubes have a major influence on the Pitot tube correction factor. The problem was solved for a wide range of these parameters. It was shown that employing Bernoulli's equation could lead to large errors, which depend on the magnitude of the kinetic energy and energy friction loss terms. A neural network model was used to correlate the correction factor of a Pitot tube as a function of these three parameters. This correlation is valid for most Newtonian, pseudoplastic, and dilatant fluids at low Reynolds number.

  20. Correction

    DEFF Research Database (Denmark)

    Pinkevych, Mykola; Cromer, Deborah; Tolstrup, Martin

    2016-01-01

    [This corrects the article DOI: 10.1371/journal.ppat.1005000.][This corrects the article DOI: 10.1371/journal.ppat.1005740.][This corrects the article DOI: 10.1371/journal.ppat.1005679.].......[This corrects the article DOI: 10.1371/journal.ppat.1005000.][This corrects the article DOI: 10.1371/journal.ppat.1005740.][This corrects the article DOI: 10.1371/journal.ppat.1005679.]....

  1. Atomistic calculations of interface elastic properties in noncoherent metallic bilayers

    International Nuclear Information System (INIS)

    Mi Changwen; Jun, Sukky; Kouris, Demitris A.; Kim, Sung Youb

    2008-01-01

    The paper describes theoretical and computational studies associated with the interface elastic properties of noncoherent metallic bicrystals. Analytical forms of interface energy, interface stresses, and interface elastic constants are derived in terms of interatomic potential functions. Embedded-atom method potentials are then incorporated into the model to compute these excess thermodynamics variables, using energy minimization in a parallel computing environment. The proposed model is validated by calculating surface thermodynamic variables and comparing them with preexisting data. Next, the interface elastic properties of several fcc-fcc bicrystals are computed. The excess energies and stresses of interfaces are smaller than those on free surfaces of the same crystal orientations. In addition, no negative values of interface stresses are observed. Current results can be applied to various heterogeneous materials where interfaces assume a prominent role in the systems' mechanical behavior

  2. Effect of precipitation bias correction on water budget calculation in Upper Yellow River, China

    International Nuclear Information System (INIS)

    Ye Baisheng; Yang Daqing; Ma Lijuan

    2012-01-01

    This study quantifies the effect of precipitation bias corrections on basin water balance calculations for the Yellow River Source region (YRS). We analyse long-term (1959–2001) monthly and yearly data of precipitation, runoff, and ERA-40 water budget variables and define a water balance regime. Basin precipitation, evapotranspiration and runoff are high in summer and low in winter. The basin water storage change is positive in summer and negative in winter. Monthly precipitation bias corrections, ranging from 2 to 16 mm, do not significantly alter the pattern of the seasonal water budget. The annual bias correction of precipitation is about 98 mm (19%); this increase leads to the same amount of evapotranspiration increase, since yearly runoff remains unchanged and the long-term storage change is assumed to be zero. Annual runoff and evapotranspiration coefficients change, due to precipitation bias corrections, from 0.33 and 0.67 to 0.28 and 0.72, respectively. These changes will impact the parameterization and calibration of land surface and hydrological models. The bias corrections of precipitation data also improve the relationship between annual precipitation and runoff. (letter)

  3. Scoliosis correction with shape-memory metal : results of an experimental study

    NARCIS (Netherlands)

    Elstrodt, JA; Veldhuizen, AG; van Horn, [No Value

    The biocompatibility and functionality of a new scoliosis correction device, based on the properties of the shape-memory metal nickel-titanium alloy, were studied. With this device, the shape recovery forces of a shape-memory metal rod are used to achieve a gradual three-dimensional scoliosis

  4. Accurate structures and energetics of neutral-framework zeotypes from dispersion-corrected DFT calculations

    Science.gov (United States)

    Fischer, Michael; Angel, Ross J.

    2017-05-01

    Density-functional theory (DFT) calculations incorporating a pairwise dispersion correction were employed to optimize the structures of various neutral-framework compounds with zeolite topologies. The calculations used the PBE functional for solids (PBEsol) in combination with two different dispersion correction schemes, the D2 correction devised by Grimme and the TS correction of Tkatchenko and Scheffler. In the first part of the study, a benchmarking of the DFT-optimized structures against experimental crystal structure data was carried out, considering a total of 14 structures (8 all-silica zeolites, 4 aluminophosphate zeotypes, and 2 dense phases). Both PBEsol-D2 and PBEsol-TS showed an excellent performance, improving significantly over the best-performing approach identified in a previous study (PBE-TS). The temperature dependence of lattice parameters and bond lengths was assessed for those zeotypes where the available experimental data permitted such an analysis. In most instances, the agreement between DFT and experiment improved when the experimental data were corrected for the effects of thermal motion and when low-temperature structure data rather than room-temperature structure data were used as a reference. In the second part, a benchmarking against experimental enthalpies of transition (with respect to α-quartz) was carried out for 16 all-silica zeolites. Excellent agreement was obtained with the PBEsol-D2 functional, with the overall error being in the same range as the experimental uncertainty. Altogether, PBEsol-D2 can be recommended as a computationally efficient DFT approach that simultaneously delivers accurate structures and energetics of neutral-framework zeotypes.

  5. Calculating the mounting parameters for Taylor Spatial Frame correction using computed tomography.

    Science.gov (United States)

    Kucukkaya, Metin; Karakoyun, Ozgur; Armagan, Raffi; Kuzgun, Unal

    2011-07-01

    The Taylor Spatial Frame uses a computer program-based six-axis deformity analysis. However, there is often a residual deformity after the initial correction, especially in deformities with a rotational component. This problem can be resolved by recalculating the parameters and inputting all new deformity and mounting parameters. However, this may necessitate repeated x-rays and delay treatment. We believe that error in the mounting parameters is the main reason for most residual deformities. To prevent these problems, we describe a new calculation technique for determining the mounting parameters that uses computed tomography. This technique is especially advantageous for deformities with a rotational component. Using this technique, exact calculation of the mounting parameters is possible and the residual deformity and number of repeated x-rays can be minimized. This new technique is an alternative method to accurately calculating the mounting parameters.

  6. First-principles calculations of heat capacities of ultrafast laser-excited electrons in metals

    International Nuclear Information System (INIS)

    Bévillon, E.; Colombier, J.P.; Recoules, V.; Stoian, R.

    2015-01-01

    Ultrafast laser excitation can induce fast increases of the electronic subsystem temperature. The subsequent electronic evolutions in terms of band structure and energy distribution can determine the change of several thermodynamic properties, including one essential for energy deposition; the electronic heat capacity. Using density functional calculations performed at finite electronic temperatures, the electronic heat capacities dependent on electronic temperatures are obtained for a series of metals, including free electron like, transition and noble metals. The effect of exchange and correlation functionals and the presence of semicore electrons on electronic heat capacities are first evaluated and found to be negligible in most cases. Then, we tested the validity of the free electron approaches, varying the number of free electrons per atom. This shows that only simple metals can be correctly fitted with these approaches. For transition metals, the presence of localized d electrons produces a strong deviation toward high energies of the electronic heat capacities, implying that more energy is needed to thermally excite them, compared to free sp electrons. This is attributed to collective excitation effects strengthened by a change of the electronic screening at high temperature

  7. Radiative corrections in supersymmetry and application to relic density calculation beyond leading order

    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)

  8. Calculations of electron fluence correction factors using the Monte Carlo code PENELOPE

    International Nuclear Information System (INIS)

    Siegbahn, E A; Nilsson, B; Fernandez-Varea, J M; Andreo, P

    2003-01-01

    In electron-beam dosimetry, plastic phantom materials may be used instead of water for the determination of absorbed dose to water. A correction factor φ water plastic is then needed for converting the electron fluence in the plastic phantom to the fluence at an equivalent depth in water. The recommended values for this factor given by AAPM TG-25 (1991 Med. Phys. 18 73-109) and the IAEA protocols TRS-381 (1997) and TRS-398 (2000) disagree, in particular at large depths. Calculations of the electron fluence have been done, using the Monte Carlo code PENELOPE, in semi-infinite phantoms of water and common plastic materials (PMMA, clear polystyrene, A-150, polyethylene, Plastic water TM and Solid water TM (WT1)). The simulations have been carried out for monoenergetic electron beams of 6, 10 and 20 MeV, as well as for a realistic clinical beam. The simulated fluence correction factors differ from the values in the AAPM and IAEA recommendations by up to 2%, and are in better agreement with factors obtained by Ding et al (1997 Med. Phys. 24 161-76) using EGS4. Our Monte Carlo calculations are also in good accordance with φ water plastic values measured by using an almost perturbation-free ion chamber. The important interdependence between depth- and fluence-scaling corrections for plastic phantoms is discussed. Discrepancies between the measured and the recommended values of φ water plastic may then be explained considering the different depth-scaling rules used

  9. Analytic calculation of radiative-recoil corrections to muonium hyperfine splitting: Electron-line contribution

    International Nuclear Information System (INIS)

    Eides, M.I.; Karshenboim, S.G.; Shelyuto, V.A.

    1991-01-01

    The detailed account of analytic calculation of radiative-recoil correction to muonium hyperfine splitting, induced by electron-line radiative insertions, is presented. The consideration is performed in the framework of the effective two-particle formalism. A good deal of attention is paid to the problem of the divergence cancellation and the selection of graphs, relevant to radiative-recoil corrections. The analysis is greatly facilitated by use of the Fried-Yennie gauge for radiative photons. The obtained set of graphs turns out to be gauge-invariant and actual calculations are performed in the Feynman gauge. The main technical tricks, with the help of which we have effectively utilized the existence in the problem of the small parameter-mass ratio and managed to perform all calculations in the analytic form are described. The main intermediate results, as well as the final answer, δE rr = (α(Ζα)/π 2 )(m/M)E F (6ζ(3) + 3π 2 In 2 + π 2 /2 + 17/8), are also presented

  10. Proton dose calculation on scatter-corrected CBCT image: Feasibility study for adaptive proton therapy

    Energy Technology Data Exchange (ETDEWEB)

    Park, Yang-Kyun, E-mail: ykpark@mgh.harvard.edu; Sharp, Gregory C.; Phillips, Justin; Winey, Brian A. [Department of Radiation Oncology, Massachusetts General Hospital and Harvard Medical School, Boston, Massachusetts 02114 (United States)

    2015-08-15

    Purpose: To demonstrate the feasibility of proton dose calculation on scatter-corrected cone-beam computed tomographic (CBCT) images for the purpose of adaptive proton therapy. Methods: CBCT projection images were acquired from anthropomorphic phantoms and a prostate patient using an on-board imaging system of an Elekta infinity linear accelerator. Two previously introduced techniques were used to correct the scattered x-rays in the raw projection images: uniform scatter correction (CBCT{sub us}) and a priori CT-based scatter correction (CBCT{sub ap}). CBCT images were reconstructed using a standard FDK algorithm and GPU-based reconstruction toolkit. Soft tissue ROI-based HU shifting was used to improve HU accuracy of the uncorrected CBCT images and CBCT{sub us}, while no HU change was applied to the CBCT{sub ap}. The degree of equivalence of the corrected CBCT images with respect to the reference CT image (CT{sub ref}) was evaluated by using angular profiles of water equivalent path length (WEPL) and passively scattered proton treatment plans. The CBCT{sub ap} was further evaluated in more realistic scenarios such as rectal filling and weight loss to assess the effect of mismatched prior information on the corrected images. Results: The uncorrected CBCT and CBCT{sub us} images demonstrated substantial WEPL discrepancies (7.3 ± 5.3 mm and 11.1 ± 6.6 mm, respectively) with respect to the CT{sub ref}, while the CBCT{sub ap} images showed substantially reduced WEPL errors (2.4 ± 2.0 mm). Similarly, the CBCT{sub ap}-based treatment plans demonstrated a high pass rate (96.0% ± 2.5% in 2 mm/2% criteria) in a 3D gamma analysis. Conclusions: A priori CT-based scatter correction technique was shown to be promising for adaptive proton therapy, as it achieved equivalent proton dose distributions and water equivalent path lengths compared to those of a reference CT in a selection of anthropomorphic phantoms.

  11. Systematic uncertainties in the Monte Carlo calculation of ion chamber replacement correction factors

    Energy Technology Data Exchange (ETDEWEB)

    Wang, L. L. W.; La Russa, D. J.; Rogers, D. W. O. [Ottawa Carleton Institute of Physics, Carleton University, Campus Ottawa, Ottawa, Ontario KIS 5B6 (Canada)

    2009-05-15

    In a previous study [Med. Phys. 35, 1747-1755 (2008)], the authors proposed two direct methods of calculating the replacement correction factors (P{sub repl} or p{sub cav}p{sub dis}) for ion chambers by Monte Carlo calculation. By ''direct'' we meant the stopping-power ratio evaluation is not necessary. The two methods were named as the high-density air (HDA) and low-density water (LDW) methods. Although the accuracy of these methods was briefly discussed, it turns out that the assumption made regarding the dose in an HDA slab as a function of slab thickness is not correct. This issue is reinvestigated in the current study, and the accuracy of the LDW method applied to ion chambers in a {sup 60}Co photon beam is also studied. It is found that the two direct methods are in fact not completely independent of the stopping-power ratio of the two materials involved. There is an implicit dependence of the calculated P{sub repl} values upon the stopping-power ratio evaluation through the choice of an appropriate energy cutoff {Delta}, which characterizes a cavity size in the Spencer-Attix cavity theory. Since the {Delta} value is not accurately defined in the theory, this dependence on the stopping-power ratio results in a systematic uncertainty on the calculated P{sub repl} values. For phantom materials of similar effective atomic number to air, such as water and graphite, this systematic uncertainty is at most 0.2% for most commonly used chambers for either electron or photon beams. This uncertainty level is good enough for current ion chamber dosimetry, and the merits of the two direct methods of calculating P{sub repl} values are maintained, i.e., there is no need to do a separate stopping-power ratio calculation. For high-Z materials, the inherent uncertainty would make it practically impossible to calculate reliable P{sub repl} values using the two direct methods.

  12. Application of the model of micro inhomogeneous structure of liquid metals to calculation of their viscosity

    International Nuclear Information System (INIS)

    Gavrilin, I.V.; Ershov, G.S.

    1979-01-01

    A method was developed for calculating the dynamic viscosity coefficient of liquid metals based on the assumption of the microinhomogeneity of their structure. The functions eta=f(T) were calculated accordingly using computers both for the refractory (Fe, Ni, Co, Cu) and the readily melting (Al, An, Cd) metals. The experimental and the calculated values eta=f(T) agreed satisfactorily

  13. Calculation of higher order radiation corrections to beta decay of hyperons in the Glashow-Weinberg-Salam theory

    International Nuclear Information System (INIS)

    Margaritisz, Tanaszisz

    1984-01-01

    The Glashow-Weinberg-Salam theory of unified electromagnetic and weak interactions, believed to be the correct quantum theory of these interactions, possesses the great advantage of being renormable. Thus the perturbation theory is applicable to calculate the radiative corrections of the tree-graph results. The present paper describes the detailed calculation of one-loop corrections to beta decay of hyperons. After defining the theory and fixing the gauge and renormalization conventions, the equations of weak and electromagnetic one-loop corrections are derived. Numerical evaluation of the equations was helped by algebraic and integrator computer codes. The results are directly comparable to experimental data. (D.Gy.)

  14. MONOTONIC DERIVATIVE CORRECTION FOR CALCULATION OF SUPERSONIC FLOWS WITH SHOCK WAVES

    Directory of Open Access Journals (Sweden)

    P. V. Bulat

    2015-07-01

    Full Text Available Subject of Research. Numerical solution methods of gas dynamics problems based on exact and approximate solution of Riemann problem are considered. We have developed an approach to the solution of Euler equations describing flows of inviscid compressible gas based on finite volume method and finite difference schemes of various order of accuracy. Godunov scheme, Kolgan scheme, Roe scheme, Harten scheme and Chakravarthy-Osher scheme are used in calculations (order of accuracy of finite difference schemes varies from 1st to 3rd. Comparison of accuracy and efficiency of various finite difference schemes is demonstrated on the calculation example of inviscid compressible gas flow in Laval nozzle in the case of continuous acceleration of flow in the nozzle and in the case of nozzle shock wave presence. Conclusions about accuracy of various finite difference schemes and time required for calculations are made. Main Results. Comparative analysis of difference schemes for Euler equations integration has been carried out. These schemes are based on accurate and approximate solution for the problem of an arbitrary discontinuity breakdown. Calculation results show that monotonic derivative correction provides numerical solution uniformity in the breakdown neighbourhood. From the one hand, it prevents formation of new points of extremum, providing the monotonicity property, but from the other hand, causes smoothing of existing minimums and maximums and accuracy loss. Practical Relevance. Developed numerical calculation method gives the possibility to perform high accuracy calculations of flows with strong non-stationary shock and detonation waves. At the same time, there are no non-physical solution oscillations on the shock wave front.

  15. 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

  16. The Guayas Estuary and sea level corrections to calculate flooding areas for climate change scenarios

    Science.gov (United States)

    Moreano, H. R.; Paredes, N.

    2011-12-01

    The Guayas estuary is the inner area of the Gulf of Guayaquil, it holds a water body of around 5000 km2 and the Puna island divides the water flow in two main streams : El Morro and Estero Salado Channel (length: 90 Km.) and Jambeli and Rio Guayas Channel (length: 125km.). The geometry of the estuarine system with the behavior of the tidal wave (semidiurnal) makes tidal amplitude higher at the head than at the mouth, whereas the wave crest at the head is delayed from one and a half to two hours from that at the mouth and sea level recorded by gages along the estuary are all different because of the wave propagation and mean sea level (msl) calculated for each gage show differences with that of La Libertad which is the base line for all altitudes on land (zero level). A leveling and calculations were made to correct such differences in a way that all gages (msl) records were linked to La Libertad and this in turn allowed a better estimates of flooding areas and draw them on topographic maps where zero level corresponds to the mean sea level at La Libertad. The procedure and mathematical formulation could be applied to any estuary or coastal area and it is a useful tool to calculate such areas especially when impacts are on people or capital goods and related to climate change scenarios.

  17. Calculation of coincidence summing corrections for a specific small soil sample geometry

    Energy Technology Data Exchange (ETDEWEB)

    Helmer, R.G.; Gehrke, R.J.

    1996-10-01

    Previously, a system was developed at the INEL for measuring the {gamma}-ray emitting nuclides in small soil samples for the purpose of environmental monitoring. These samples were counted close to a {approx}20% Ge detector and, therefore, it was necessary to take into account the coincidence summing that occurs for some nuclides. In order to improve the technical basis for the coincidence summing corrections, the authors have carried out a study of the variation in the coincidence summing probability with position within the sample volume. A Monte Carlo electron and photon transport code (CYLTRAN) was used to compute peak and total efficiencies for various photon energies from 30 to 2,000 keV at 30 points throughout the sample volume. The geometry for these calculations included the various components of the detector and source along with the shielding. The associated coincidence summing corrections were computed at these 30 positions in the sample volume and then averaged for the whole source. The influence of the soil and the detector shielding on the efficiencies was investigated.

  18. Accuracy of radiotherapy dose calculations based on cone-beam CT: comparison of deformable registration and image correction based methods

    Science.gov (United States)

    Marchant, T. E.; Joshi, K. D.; Moore, C. J.

    2018-03-01

    Radiotherapy dose calculations based on cone-beam CT (CBCT) images can be inaccurate due to unreliable Hounsfield units (HU) in the CBCT. Deformable image registration of planning CT images to CBCT, and direct correction of CBCT image values are two methods proposed to allow heterogeneity corrected dose calculations based on CBCT. In this paper we compare the accuracy and robustness of these two approaches. CBCT images for 44 patients were used including pelvis, lung and head & neck sites. CBCT HU were corrected using a ‘shading correction’ algorithm and via deformable registration of planning CT to CBCT using either Elastix or Niftyreg. Radiotherapy dose distributions were re-calculated with heterogeneity correction based on the corrected CBCT and several relevant dose metrics for target and OAR volumes were calculated. Accuracy of CBCT based dose metrics was determined using an ‘override ratio’ method where the ratio of the dose metric to that calculated on a bulk-density assigned version of the same image is assumed to be constant for each patient, allowing comparison to the patient’s planning CT as a gold standard. Similar performance is achieved by shading corrected CBCT and both deformable registration algorithms, with mean and standard deviation of dose metric error less than 1% for all sites studied. For lung images, use of deformed CT leads to slightly larger standard deviation of dose metric error than shading corrected CBCT with more dose metric errors greater than 2% observed (7% versus 1%).

  19. The strategy of spectral shifts and the sets of correct methods for calculating eigenvalues of general tridiagonal matrices

    International Nuclear Information System (INIS)

    Emel'yanenko, G.A.; Sek, I.E.

    1988-01-01

    Many correctable unknown methods for eigenvalue calculation of general tridiagonal matrices with real elements; criteria of singular tridiagonal matrices; necessary and sufficient conditions of tridiagonal matrix degeneracy; process with boundary conditions according to calculation processes of general upper and lower tridiagonal matrix minors are obtained. 6 refs

  20. Comparison of calculational methods for liquid metal reactor shields

    International Nuclear Information System (INIS)

    Carter, L.L.; Moore, F.S.; Morford, R.J.; Mann, F.M.

    1985-09-01

    A one-dimensional comparison is made between Monte Carlo (MCNP), discrete ordinances (ANISN), and diffusion theory (MlDX) calculations of neutron flux and radiation damage from the core of the Fast Flux Test Facility (FFTF) out to the reactor vessel. Diffusion theory was found to be reasonably accurate for the calculation of both total flux and radiation damage. However, for large distances from the core, the calculated flux at very high energies is low by an order of magnitude or more when the diffusion theory is used. Particular emphasis was placed in this study on the generation of multitable cross sections for use in discrete ordinates codes that are self-shielded, consistent with the self-shielding employed in the generation of cross sections for use with diffusion theory. The Monte Carlo calculation, with a pointwise representation of the cross sections, was used as the benchmark for determining the limitations of the other two calculational methods. 12 refs., 33 figs

  1. Effects of projection and background correction method upon calculation of right ventricular ejection fraction using first-pass radionuclide angiography

    International Nuclear Information System (INIS)

    Caplin, J.L.; Flatman, W.D.; Dymond, D.S.

    1985-01-01

    There is no consensus as to the best projection or correction method for first-pass radionuclide studies of the right ventricle. We assessed the effects of two commonly used projections, 30 degrees right anterior oblique and anterior-posterior, on the calculation of right ventricular ejection fraction. In addition two background correction methods, planar background correction to account for scatter, and right atrial correction to account for right atrio-ventricular overlap were assessed. Two first-pass radionuclide angiograms were performed in 19 subjects, one in each projection, using gold-195m (half-life 30.5 seconds), and each study was analysed using the two methods of correction. Right ventricular ejection fraction was highest using the right anterior oblique projection with right atrial correction 35.6 +/- 12.5% (mean +/- SD), and lowest when using the anterior posterior projection with planar background correction 26.2 +/- 11% (p less than 0.001). The study design allowed assessment of the effects of correction method and projection independently. Correction method appeared to have relatively little effect on right ventricular ejection fraction. Using right atrial correction correlation coefficient (r) between projections was 0.92, and for planar background correction r = 0.76, both p less than 0.001. However, right ventricular ejection fraction was far more dependent upon projection. When the anterior-posterior projection was used calculated right ventricular ejection fraction was much more dependent on correction method (r = 0.65, p = not significant), than using the right anterior oblique projection (r = 0.85, p less than 0.001)

  2. Calculations in solvent extraction of rare earth metals

    International Nuclear Information System (INIS)

    Sadanandam, R.; Sharma, A.K.; Fonseca, M.F.; Hubli, R.C.; Suri, A.K.; Singh, D.K.

    2010-01-01

    The paper deals with calculation of number of countercurrent stages in solvent extraction of rare earths both under total reflux and partial reflux conditions to achieve a given degree of purification and recovery. The use of Fenske's equation normally used for separation by distillation is proposed to calculate the number of stages required under total reflux, replacing relative volatility by separation factor. Kremser's equations for extraction and scrubbing are used to calculate the number of stages in extraction and scrubbing modules under partial reflux conditions. McCabe-Thiele's approach is also adopted to arrive at the number of scrubbing stages. (author)

  3. Rigidity spectrum of Forbush decrease calculated by neutron monitors data corrected and uncorrected for geomagnetic disturbances

    International Nuclear Information System (INIS)

    Alania, M V; Wawrzynczak, A; Sdobnov, V E; Kravtsova, M V

    2013-01-01

    Forbush decreases (Fd) of the galactic cosmic ray (GCR) intensity and geomagnetic storms are observed almost at the same time. Geomagnetic storm is a reason of significant disturbances of the magnetic cut off rigidity causing the distortion of the time profile of the Fd of the GCR intensity. We show some differences in the temporal changes of the rigidity spectra of Fd calculated by neutron monitors experimental data corrected and uncorrected for the changes of the geomagnetic cut off rigidity. Nevertheless, the general features of the temporal changes of the rigidity spectrum of Fd maintain as it was found in our previous investigations. Namely, at the beginning phase of Fd rigidity spectrum is relatively soft and gradually becomes hard up to reaching the minimum level of the GCR intensity; then the rigidity spectrum gradually becomes soft during the recovery phase of Fd. We also confirm that for the established temporal profiles of the rigidity spectrum of Fd a structural changes of the interplanetary magnetic field turbulence in the range of frequencies, 10 −-6 ÷10 −-5 Hz are responsible.

  4. An examination on the correction of attenuation for calculating the renal RI accumulation

    International Nuclear Information System (INIS)

    Onoue, Koichi; Tachibana, Keizo; Maeda, Yoshihiro; Yanoo, Sanae; Morishita, Etsuko; Kawanaka, Masahiro; Kashiwagi, Toru; Fukuchi, Minoru

    1999-01-01

    An examination was made on the attenuation coefficients for calculation of true renal accumulation rate together with the precision of measurement of depth in the kidney. Kidney phantom for attenuation coefficients was a 20 x 20 cm cube where water was filled and radioactivity source of 99m Tc was placed at various depths. Radioactivity was measured by four kinds of scinti-camera with the collimator LEGP and LEHR. The phantom for radioactivity accumulation in the kidney was a 10 x 5 x 1, 3 or 5 cm box where 99m Tc solution of the standard 30 MBq was filled, and subjected to radioactivity measurement from various angles. Phantom radioactivity was found corrected by the effective attenuation coefficient, 0.131 cm, within the range of 98-114% of the standard counts. The precision of measurement of the depth was examined in sideways scintigrams obtained in clinical practice and was found to have the deviation of 1.1 cm as the mean of maximum ones and the variation coefficient of 7.1%. Measured depth was found to be well correlated with estimated ones by the method of Tonnesen or Ito which had the maximum deviation of 5.4 or 3.5 cm, respectively. (K.H.)

  5. Correction

    CERN Multimedia

    2002-01-01

    Tile Calorimeter modules stored at CERN. The larger modules belong to the Barrel, whereas the smaller ones are for the two Extended Barrels. (The article was about the completion of the 64 modules for one of the latter.) The photo on the first page of the Bulletin n°26/2002, from 24 July 2002, illustrating the article «The ATLAS Tile Calorimeter gets into shape» was published with a wrong caption. We would like to apologise for this mistake and so publish it again with the correct caption.

  6. Scoliosis correction with shape-memory metal: results of an experimental study.

    Science.gov (United States)

    Wever, D J; Elstrodt, J A; Veldhuizen, A G; v Horn, J R

    2002-04-01

    The biocompatibility and functionality of a new scoliosis correction device, based on the properties of the shape-memory metal nickel-titanium alloy, were studied. With this device, the shape recovery forces of a shape-memory metal rod are used to achieve a gradual three-dimensional scoliosis correction. In the experimental study the action of the new device was inverted: the device was used to induce a scoliotic curve instead of correcting one. Surgical procedures were performed in six pigs. An originally curved squared rod, in the cold condition, was straightened and fixed to the spine with pedicle screws. Peroperatively, the memory effect of the rod was activated by heating the rod to 50 degrees C by a low-voltage, high-frequency current. After 3 and after 6 months the animals were sacrificed. The first radiographs, obtained immediately after surgery, showed in all animals an induced curve of about 40 degrees Cobb angle - the original curve of the rod. This curve remained constant during the follow-up. The postoperative serum nickel measurements were around the detection limit, and were not significantly higher compared to the preoperative nickel concentration. Macroscopic inspection after 3 and 6 months showed that the device was almost overgrown with newly formed bone. Corrosion and fretting processes were not observed. Histologic examination of the sections of the surrounding tissues and sections of the lung, liver, spleen and kidney showed no evidence of a foreign body response. In view of the initiation of the scoliotic deformation, it is expected that the shape-memory metal based scoliosis correction device also has the capacity to correct a scoliotic curve. Moreover, it is expected that the new device will show good biocompatibility in clinical application. Extensive fatigue testing of the whole system should be performed before clinical trials are initiated.

  7. Metal-mediated deamination of cytosine: experiment and DFT calculations

    Czech Academy of Sciences Publication Activity Database

    Šponer, Judit E.; Sanz Miguel, P. J.; Rodríguez-Santiago, L.; Erxleben, A.; Krumm, M.; Sodupe, M.; Šponer, Jiří; Lippert, B.

    2004-01-01

    Roč. 43, č. 40 (2004), s. 5396-5399 ISSN 1433-7851 R&D Projects: GA MŠk LN00A016 Institutional research plan: CEZ:AV0Z5004920 Keywords : cytosine * deamination * density functional calculations Subject RIV: BO - Biophysics Impact factor: 9.161, year: 2004

  8. First-principles calculations of the vacancy formation energy in transition and noble metals

    DEFF Research Database (Denmark)

    Korzhavyi, P.A.; Abrikosov, Igor A.; Johansson, Börje

    1999-01-01

    approach and include electrostatic multipole corrections to the atomic sphere approximation. The results are in excellent agreement with available full-potential calculations and with the vacancy formation energies obtained in positron annihilation measurements. The variation of the vacancy formation...

  9. 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)

  10. Metallic artifact mitigation and organ-constrained tissue assignment for Monte Carlo calculations of permanent implant lung brachytherapy

    Energy Technology Data Exchange (ETDEWEB)

    Sutherland, J. G. H.; Miksys, N.; Thomson, R. M., E-mail: rthomson@physics.carleton.ca [Carleton Laboratory for Radiotherapy Physics, Department of Physics, Carleton University, Ottawa, Ontario K1S 5B6 (Canada); Furutani, K. M. [Department of Radiation Oncology, Mayo Clinic College of Medicine, Rochester, Minnesota 55905 (United States)

    2014-01-15

    Purpose: To investigate methods of generating accurate patient-specific computational phantoms for the Monte Carlo calculation of lung brachytherapy patient dose distributions. Methods: Four metallic artifact mitigation methods are applied to six lung brachytherapy patient computed tomography (CT) images: simple threshold replacement (STR) identifies high CT values in the vicinity of the seeds and replaces them with estimated true values; fan beam virtual sinogram replaces artifact-affected values in a virtual sinogram and performs a filtered back-projection to generate a corrected image; 3D median filter replaces voxel values that differ from the median value in a region of interest surrounding the voxel and then applies a second filter to reduce noise; and a combination of fan beam virtual sinogram and STR. Computational phantoms are generated from artifact-corrected and uncorrected images using several tissue assignment schemes: both lung-contour constrained and unconstrained global schemes are considered. Voxel mass densities are assigned based on voxel CT number or using the nominal tissue mass densities. Dose distributions are calculated using the EGSnrc user-code BrachyDose for{sup 125}I, {sup 103}Pd, and {sup 131}Cs seeds and are compared directly as well as through dose volume histograms and dose metrics for target volumes surrounding surgical sutures. Results: Metallic artifact mitigation techniques vary in ability to reduce artifacts while preserving tissue detail. Notably, images corrected with the fan beam virtual sinogram have reduced artifacts but residual artifacts near sources remain requiring additional use of STR; the 3D median filter removes artifacts but simultaneously removes detail in lung and bone. Doses vary considerably between computational phantoms with the largest differences arising from artifact-affected voxels assigned to bone in the vicinity of the seeds. Consequently, when metallic artifact reduction and constrained tissue

  11. Calculating corrections in F-theory from refined BPS invariants and backreacted geometries

    Energy Technology Data Exchange (ETDEWEB)

    Poretschkin, Maximilian

    2015-07-01

    This thesis presents various corrections to F-theory compactifications which rely on the computation of refined Bogomol'nyi-Prasad-Sommerfield (BPS) invariants and the analysis of backreacted geometries. Detailed information about rigid supersymmetric theories in five dimensions is contained in an index counting refined BPS invariants. These BPS states fall into representations of SU(2){sub L} x SU(2){sub R}, the little group in five dimensions, which has an induced action on the cohomology of the moduli space of stable pairs. In the first part of this thesis, we present the computation of refined BPS state multiplicities associated to M-theory compactifications on local Calabi-Yau manifolds whose base is given by a del Pezzo or half K3 surface. For geometries with a toric realization we use an algorithm which is based on the Weierstrass normal form of the mirror geometry. In addition we use the refined holomorphic anomaly equation and the gap condition at the conifold locus in the moduli space in order to perform the direct integration and to fix the holomorphic ambiguity. In a second approach, we use the refined Goettsche formula and the refined modular anomaly equation that govern the (refined) genus expansion of the free energy of the half K3 surface. By this procedure, we compute the refined BPS invariants of the half K3 from which the results of the remaining del Pezzo surfaces are obtained by flop transitions and blow-downs. These calculations also make use of the high symmetry of the del Pezzo surfaces whose homology lattice contains the root lattice of exceptional Lie algebras. In cases where both approaches are applicable, we successfully check the compatibility of these two methods. In the second part of this thesis, we apply the results obtained from the calculation of the refined invariants of the del Pezzo respectively the half K3 surfaces to count non-perturbative objects in F-theory. The first application is given by BPS states of the E

  12. Correction

    Directory of Open Access Journals (Sweden)

    2012-01-01

    Full Text Available Regarding Gorelik, G., & Shackelford, T.K. (2011. Human sexual conflict from molecules to culture. Evolutionary Psychology, 9, 564–587: The authors wish to correct an omission in citation to the existing literature. In the final paragraph on p. 570, we neglected to cite Burch and Gallup (2006 [Burch, R. L., & Gallup, G. G., Jr. (2006. The psychobiology of human semen. In S. M. Platek & T. K. Shackelford (Eds., Female infidelity and paternal uncertainty (pp. 141–172. New York: Cambridge University Press.]. Burch and Gallup (2006 reviewed the relevant literature on FSH and LH discussed in this paragraph, and should have been cited accordingly. In addition, Burch and Gallup (2006 should have been cited as the originators of the hypothesis regarding the role of FSH and LH in the semen of rapists. The authors apologize for this oversight.

  13. Correction

    CERN Multimedia

    2002-01-01

    The photo on the second page of the Bulletin n°48/2002, from 25 November 2002, illustrating the article «Spanish Visit to CERN» was published with a wrong caption. We would like to apologise for this mistake and so publish it again with the correct caption.   The Spanish delegation, accompanied by Spanish scientists at CERN, also visited the LHC superconducting magnet test hall (photo). From left to right: Felix Rodriguez Mateos of CERN LHC Division, Josep Piqué i Camps, Spanish Minister of Science and Technology, César Dopazo, Director-General of CIEMAT (Spanish Research Centre for Energy, Environment and Technology), Juan Antonio Rubio, ETT Division Leader at CERN, Manuel Aguilar-Benitez, Spanish Delegate to Council, Manuel Delfino, IT Division Leader at CERN, and Gonzalo León, Secretary-General of Scientific Policy to the Minister.

  14. Correction

    Directory of Open Access Journals (Sweden)

    2014-01-01

    Full Text Available Regarding Tagler, M. J., and Jeffers, H. M. (2013. Sex differences in attitudes toward partner infidelity. Evolutionary Psychology, 11, 821–832: The authors wish to correct values in the originally published manuscript. Specifically, incorrect 95% confidence intervals around the Cohen's d values were reported on page 826 of the manuscript where we reported the within-sex simple effects for the significant Participant Sex × Infidelity Type interaction (first paragraph, and for attitudes toward partner infidelity (second paragraph. Corrected values are presented in bold below. The authors would like to thank Dr. Bernard Beins at Ithaca College for bringing these errors to our attention. Men rated sexual infidelity significantly more distressing (M = 4.69, SD = 0.74 than they rated emotional infidelity (M = 4.32, SD = 0.92, F(1, 322 = 23.96, p < .001, d = 0.44, 95% CI [0.23, 0.65], but there was little difference between women's ratings of sexual (M = 4.80, SD = 0.48 and emotional infidelity (M = 4.76, SD = 0.57, F(1, 322 = 0.48, p = .29, d = 0.08, 95% CI [−0.10, 0.26]. As expected, men rated sexual infidelity (M = 1.44, SD = 0.70 more negatively than they rated emotional infidelity (M = 2.66, SD = 1.37, F(1, 322 = 120.00, p < .001, d = 1.12, 95% CI [0.85, 1.39]. Although women also rated sexual infidelity (M = 1.40, SD = 0.62 more negatively than they rated emotional infidelity (M = 2.09, SD = 1.10, this difference was not as large and thus in the evolutionary theory supportive direction, F(1, 322 = 72.03, p < .001, d = 0.77, 95% CI [0.60, 0.94].

  15. On the applicability of nearly free electron model for resistivity calculations in liquid metals

    International Nuclear Information System (INIS)

    Gorecki, J.; Popielawski, J.

    1982-09-01

    The calculations of resistivity based on the nearly free electron model are presented for many noble and transition liquid metals. The triple ion correlation is included in resistivity formula according to SCQCA approximation. Two different methods for describing the conduction band are used. The problem of applicability of the nearly free electron model for different metals is discussed. (author)

  16. Methodology to calculate wall thickness in metallic pipes

    International Nuclear Information System (INIS)

    Ramirez, G.F.; Feliciano, H.J.

    1992-01-01

    The principal objective in the developing of the activities of industrial type is to carry out a efficient and productive task: that implies necessarily to know the best working conditions of the equipment and installations to be concerned. The applications of the radioisotope techniques have a long time as useful tools in several fields of human work. For example, in the Petroleos Mexicanos petrochemical complexes, by safety reasons and for to avoid until maximum the losses, it must be know with a high possible precision the operation regimes of the lines of tubes that they conduce the hydrocarbons, with the purpose to know when they should be replaced the defective or wasted pieces. In the Mexican Petroleum Institute is carrying out a work that it has by objective to develop a methodology bases in the use of radioisotopes that permits to determine the average thickness of the metallic tubes wall, that they have thermic insulator, with a precision of ±0.127 mm (±5 thousandth inch). The method is based in the radiation use emitted by Cs-137 sources. In this work it is described the methodology development so as the principal results obtained. (Author)

  17. Theoretical calculations of hardness and metallicity for multibond hexagonal 5d transition metal diborides with ReB2 structure

    International Nuclear Information System (INIS)

    Yang Jun; Gao Fa-Ming; Liu Yong-Shan

    2017-01-01

    The hardness, electronic, and elastic properties of 5d transition metal diborides with ReB 2 structure are studied theoretically by using the first principles calculations. The calculated results are in good agreement with the previous experimental and theoretical results. Empirical formulas for estimating the hardness and partial number of effective free electrons for each bond in multibond compounds with metallicity are presented. Based on the formulas, IrB 2 has the largest hardness of 21.8 GPa, followed by OsB 2 (21.0 GPa) and ReB 2 (19.7 GPa), indicating that they are good candidates as hard materials. (paper)

  18. Paradigm shift in LUNG SBRT dose calculation associated with Heterogeneity correction

    International Nuclear Information System (INIS)

    Zucca Aparicio, D.; Perez Moreno, J. M.; Fernandez Leton, P.; Garcia Ruiz-Zorrilla, J.; Pinto Monedero, M.; Marti Asensjo, J.; Alonso Iracheta, L.

    2015-01-01

    Treatment of lung injury SBRT requires great dosimetric accuracy, the increasing clinical importance of dose calculation heterogeneities introducing algorithms that adequately model the transport of particles narrow beams in media of low density, as with Monte Carlo calculation. (Author)

  19. Investigation of metal/carbon-related materials for fuel cell applications by electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Kong, Ki-jeong [Korea Research Institute of Chemical Technology, P.O.Box 107, Yuseong, Daejeon 305-600 (Korea, Republic of)]. E-mail: kong@krict.re.kr; Choi, Youngmin [Korea Research Institute of Chemical Technology, P.O.Box 107, Yuseong, Daejeon 305-600 (Korea, Republic of); Ryu, Beyong-Hwan [Korea Research Institute of Chemical Technology, P.O.Box 107, Yuseong, Daejeon 305-600 (Korea, Republic of); Lee, Jeong-O [Korea Research Institute of Chemical Technology, P.O.Box 107, Yuseong, Daejeon 305-600 (Korea, Republic of); Chang, Hyunju [Korea Research Institute of Chemical Technology, P.O.Box 107, Yuseong, Daejeon 305-600 (Korea, Republic of)

    2006-07-15

    The potential of carbon-related materials, such as carbon nanotubes (CNTs) and graphite nanofibers (GNFs), supported metal catalysts as an electrode for fuel cell application was investigated using the first-principle electronic structure calculations. The stable binding geometries and energies of metal catalysts are determined on the CNT surface and the GNF edge. The catalyst metal is more tightly bound to the GNF edge than to the CNT surface because of the existence of active dangling bonds of edge carbon atoms. The diffusion barrier of metal atoms on the surface and edge is also obtained. From our calculation results, we have found that high dispersity is achievable for GNF due to high barrier against the diffusion of metal atoms, while CNT appears less suitable. The GNF with a large edge-to-wall ratio is more suitable for the high-performance electrode than perfect crystalline graphite or CNT.

  20. Investigation of metal/carbon-related materials for fuel cell applications by electronic structure calculations

    International Nuclear Information System (INIS)

    Kong, Ki-jeong; Choi, Youngmin; Ryu, Beyong-Hwan; Lee, Jeong-O; Chang, Hyunju

    2006-01-01

    The potential of carbon-related materials, such as carbon nanotubes (CNTs) and graphite nanofibers (GNFs), supported metal catalysts as an electrode for fuel cell application was investigated using the first-principle electronic structure calculations. The stable binding geometries and energies of metal catalysts are determined on the CNT surface and the GNF edge. The catalyst metal is more tightly bound to the GNF edge than to the CNT surface because of the existence of active dangling bonds of edge carbon atoms. The diffusion barrier of metal atoms on the surface and edge is also obtained. From our calculation results, we have found that high dispersity is achievable for GNF due to high barrier against the diffusion of metal atoms, while CNT appears less suitable. The GNF with a large edge-to-wall ratio is more suitable for the high-performance electrode than perfect crystalline graphite or CNT

  1. Neutron data error estimate of criticality calculations for lattice in shielding containers with metal fissionable materials

    International Nuclear Information System (INIS)

    Vasil'ev, A.P.; Krepkij, A.S.; Lukin, A.V.; Mikhal'kova, A.G.; Orlov, A.I.; Perezhogin, V.D.; Samojlova, L.Yu.; Sokolov, Yu.A.; Terekhin, V.A.; Chernukhin, Yu.I.

    1991-01-01

    Critical mass experiments were performed using assemblies which simulated one-dimensional lattice consisting of shielding containers with metal fissile materials. Calculations of the criticality of the above assemblies were carried out using the KLAN program with the BAS neutron constants. Errors in the calculations of the criticality for one-, two-, and three-dimensional lattices are estimated. 3 refs.; 1 tab

  2. Distorted wave approach to calculate Auger transition rates of ions in metals

    Energy Technology Data Exchange (ETDEWEB)

    Deutscher, Stefan A. E-mail: sad@utk.edu; Diez Muino, R.; Arnau, A.; Salin, A.; Zaremba, E

    2001-08-01

    We evaluate the role of target distortion in the determination of Auger transition rates for multicharged ions in metals. The required two electron matrix elements are calculated using numerical solutions of the Kohn-Sham equations for both the bound and continuum states. Comparisons with calculations performed using plane waves and hydrogenic orbitals are presented.

  3. Calculated Specific Volumes and Magnetic Moments of the 3d Transition Metal Monoxides

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt; Andersen, O. K.; Johansson, B.

    1980-01-01

    We have performed self-consistent, spin-polarized band structure calculations as a function of the lattice spacing for the 3d metal monoxides in order to obtain the equilibrium lattice constants. The calculated binding from the 3d electrons and the occurrence of antiferromagnetism account...

  4. Monte Carlo calculation of correction factors for radionuclide neutron source emission rate measurement by manganese bath method

    International Nuclear Information System (INIS)

    Li Chunjuan; Liu Yi'na; Zhang Weihua; Wang Zhiqiang

    2014-01-01

    The manganese bath method for measuring the neutron emission rate of radionuclide sources requires corrections to be made for emitted neutrons which are not captured by manganese nuclei. The Monte Carlo particle transport code MCNP was used to simulate the manganese bath system of the standards for the measurement of neutron source intensity. The correction factors were calculated and the reliability of the model was demonstrated through the key comparison for the radionuclide neutron source emission rate measurements organized by BIPM. The uncertainties in the calculated values were evaluated by considering the sensitivities to the solution density, the density of the radioactive material, the positioning of the source, the radius of the bath, and the interaction cross-sections. A new method for the evaluation of the uncertainties in Monte Carlo calculation was given. (authors)

  5. A calculation of the surface recombination rate constant for hydrogen isotopes on metals

    International Nuclear Information System (INIS)

    Baskes, M.J.

    1980-01-01

    The surface recombination rate constant for hydrogen isotopes on a metal has been calculated using a simple model whose parameters may be determined by direct experimental measurements. Using the experimental values for hydrogen diffusivity, solubility, and sticking coefficient at zero surface coverage a reasonable prediction of the surface recombination constant may be made. The calculated recombination constant is in excellent agreement with experiment for bcc iron. A heuristic argument is developed which, along with the rate constant calculation, shows that surface recombination is important in those metals in which hydrogen has an exothermic heat of solution. (orig.)

  6. Regression dilution bias: tools for correction methods and sample size calculation.

    Science.gov (United States)

    Berglund, Lars

    2012-08-01

    Random errors in measurement of a risk factor will introduce downward bias of an estimated association to a disease or a disease marker. This phenomenon is called regression dilution bias. A bias correction may be made with data from a validity study or a reliability study. In this article we give a non-technical description of designs of reliability studies with emphasis on selection of individuals for a repeated measurement, assumptions of measurement error models, and correction methods for the slope in a simple linear regression model where the dependent variable is a continuous variable. Also, we describe situations where correction for regression dilution bias is not appropriate. The methods are illustrated with the association between insulin sensitivity measured with the euglycaemic insulin clamp technique and fasting insulin, where measurement of the latter variable carries noticeable random error. We provide software tools for estimation of a corrected slope in a simple linear regression model assuming data for a continuous dependent variable and a continuous risk factor from a main study and an additional measurement of the risk factor in a reliability study. Also, we supply programs for estimation of the number of individuals needed in the reliability study and for choice of its design. Our conclusion is that correction for regression dilution bias is seldom applied in epidemiological studies. This may cause important effects of risk factors with large measurement errors to be neglected.

  7. Escaping the correction for body surface area when calculating glomerular filtration rate in children

    International Nuclear Information System (INIS)

    Piepsz, Amy; Tondeur, Marianne; Ham, Hamphrey

    2008-01-01

    51 Cr ethylene diamine tetraacetic acid ( 51 Cr EDTA) clearance is nowadays considered as an accurate and reproducible method for measuring glomerular filtration rate (GFR) in children. Normal values in function of age, corrected for body surface area, have been recently updated. However, much criticism has been expressed about the validity of body surface area correction. The aim of the present paper was to present the normal GFR values, not corrected for body surface area, with the associated percentile curves. For that purpose, the same patients as in the previous paper were selected, namely those with no recent urinary tract infection, having a normal left to right 99m Tc MAG3 uptake ratio and a normal kidney morphology on the early parenchymal images. A single blood sample method was used for 51 Cr EDTA clearance measurement. Clearance values, not corrected for body surface area, increased progressively up to the adolescence. The percentile curves were determined and allow, for a single patient, to estimate accurately the level of non-corrected clearance and the evolution with time, whatever the age. (orig.)

  8. Escaping the correction for body surface area when calculating glomerular filtration rate in children

    Energy Technology Data Exchange (ETDEWEB)

    Piepsz, Amy; Tondeur, Marianne [CHU St. Pierre, Department of Radioisotopes, Brussels (Belgium); Ham, Hamphrey [University Hospital Ghent, Department of Nuclear Medicine, Ghent (Belgium)

    2008-09-15

    {sup 51}Cr ethylene diamine tetraacetic acid ({sup 51}Cr EDTA) clearance is nowadays considered as an accurate and reproducible method for measuring glomerular filtration rate (GFR) in children. Normal values in function of age, corrected for body surface area, have been recently updated. However, much criticism has been expressed about the validity of body surface area correction. The aim of the present paper was to present the normal GFR values, not corrected for body surface area, with the associated percentile curves. For that purpose, the same patients as in the previous paper were selected, namely those with no recent urinary tract infection, having a normal left to right {sup 99m}Tc MAG3 uptake ratio and a normal kidney morphology on the early parenchymal images. A single blood sample method was used for {sup 51}Cr EDTA clearance measurement. Clearance values, not corrected for body surface area, increased progressively up to the adolescence. The percentile curves were determined and allow, for a single patient, to estimate accurately the level of non-corrected clearance and the evolution with time, whatever the age. (orig.)

  9. Influence on dose calculation by difference of dose calculation algorithms in stereotactic lung irradiation. Comparison of pencil beam convolution (inhomogeneity correction: batho power law) and analytical anisotropic algorithm

    International Nuclear Information System (INIS)

    Tachibana, Masayuki; Noguchi, Yoshitaka; Fukunaga, Jyunichi; Hirano, Naomi; Yoshidome, Satoshi; Hirose, Takaaki

    2009-01-01

    The monitor unit (MU) was calculated by pencil beam convolution (inhomogeneity correction algorithm: batho power law) [PBC (BPL)] which is the dose calculation algorithm based on measurement in the past in the stereotactic lung irradiation study. The recalculation was done by analytical anisotropic algorithm (AAA), which is the dose calculation algorithm based on theory data. The MU calculated by PBC (BPL) and AAA was compared for each field. In the result of the comparison of 1031 fields in 136 cases, the MU calculated by PBC (BPL) was about 2% smaller than that calculated by AAA. This depends on whether one does the calculation concerning the extension of the second electrons. In particular, the difference in the MU is influenced by the X-ray energy. With the same X-ray energy, when the irradiation field size is small, the lung pass length is long, the lung pass length percentage is large, and the CT value of the lung is low, and the difference of MU is increased. (author)

  10. Correction of the exciton Bohr radius in monolayer transition metal dichalcogenides

    Science.gov (United States)

    Li, Run-Ze; Dong, Xi-Ying; Li, Zhi-Qing; Wang, Zi-Wu

    2018-07-01

    We theoretically investigate the correction of exciton Bohr radius in monolayer transition metal dichalcogenides (TMDCs) on different polar substrates arising from the exciton-optical phonon coupling, in which both the intrinsic longitudinal optical phonon and surface optical phonon modes couple with the exciton are taken into account. We find that the exciton Bohr radius is enlarged markedly due to these coupling. Moreover, it can be changed on a large scale by modulating the polarizability of polar substrate and the internal distance between the monolayer TMDCs and polar substrate. Theoretical result provides a potential explanation for the variation of the exciton Bohr radius in experimental measurement.

  11. Dispersion-corrected first-principles calculation of terahertz vibration, and evidence for weak hydrogen bond formation

    Science.gov (United States)

    Takahashi, Masae; Ishikawa, Yoichi; Ito, Hiromasa

    2013-03-01

    A weak hydrogen bond (WHB) such as CH-O is very important for the structure, function, and dynamics in a chemical and biological system WHB stretching vibration is in a terahertz (THz) frequency region Very recently, the reasonable performance of dispersion-corrected first-principles to WHB has been proven. In this lecture, we report dispersion-corrected first-principles calculation of the vibrational absorption of some organic crystals, and low-temperature THz spectral measurement, in order to clarify WHB stretching vibration. The THz frequency calculation of a WHB crystal has extremely improved by dispersion correction. Moreover, the discrepancy in frequency between an experiment and calculation and is 10 1/cm or less. Dispersion correction is especially effective for intermolecular mode. The very sharp peak appearing at 4 K is assigned to the intermolecular translational mode that corresponds to WHB stretching vibration. It is difficult to detect and control the WHB formation in a crystal because the binding energy is very small. With the help of the latest intense development of experimental and theoretical technique and its careful use, we reveal solid-state WHB stretching vibration as evidence for the WHB formation that differs in respective WHB networks The research was supported by the Ministry of Education, Culture, Sports, Science and Technology of Japan (Grant No. 22550003).

  12. Ripple artifact reduction using slice overlap in slice encoding for metal artifact correction.

    Science.gov (United States)

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

    2015-01-01

    Multispectral imaging (MSI) significantly reduces metal artifacts. Yet, especially in techniques that use gradient selection, such as slice encoding for metal artifact correction (SEMAC), a residual ripple artifact may be prominent. Here, an analysis is presented of the ripple artifact and of slice overlap as an approach to reduce the artifact. The ripple artifact was analyzed theoretically to clarify its cause. Slice overlap, conceptually similar to spectral bin overlap in multi-acquisition with variable resonances image combination (MAVRIC), was achieved by reducing the selection gradient and, thus, increasing the slice profile width. Time domain simulations and phantom experiments were performed to validate the analyses and proposed solution. Discontinuities between slices are aggravated by signal displacement in the frequency encoding direction in areas with deviating B0. Specifically, it was demonstrated that ripple artifacts appear only where B0 varies both in-plane and through-plane. Simulations and phantom studies of metal implants confirmed the efficacy of slice overlap to reduce the artifact. The ripple artifact is an important limitation of gradient selection based MSI techniques, and can be understood using the presented simulations. At a scan-time penalty, slice overlap effectively addressed the artifact, thereby improving image quality near metal implants. © 2014 Wiley Periodicals, Inc.

  13. Microscopic Calculations of Isospin-Breaking Corrections to Superallowed Beta Decay

    International Nuclear Information System (INIS)

    Satula, W.; Rafalski, M.; Dobaczewski, J.; Nazarewicz, W.

    2011-01-01

    The superallowed β-decay rates that provide stringent constraints on physics beyond the standard model of particle physics are affected by nuclear structure effects through isospin-breaking corrections. The self-consistent isospin- and angular-momentum-projected nuclear density functional theory is used for the first time to compute those corrections for a number of Fermi transitions in nuclei from A=10 to A=74. The resulting leading element of the Cabibbo-Kobayashi-Maskawa matrix, |V ud |=0.974 47(23), agrees well with the recent result of Towner and Hardy [Phys. Rev. C 77, 025501 (2008)].

  14. Evaluation of metal artifacts in MVCT systems using a model based correction method

    Energy Technology Data Exchange (ETDEWEB)

    Paudel, M. R.; Mackenzie, M.; Fallone, B. G.; Rathee, S. [Department of Oncology, Medical Physics Division, University of Alberta, 11560 University Avenue, Edmonton, Alberta T6G 1Z2 (Canada); Department of Medical Physics, Cross Cancer Institute, 11560 University Avenue, Edmonton, Alberta T6G 1Z2 (Canada) and Department of Oncology, Medical Physics Division, University of Alberta, 11560 University Avenue, Edmonton, Alberta T6G 1Z2 (Canada); Department of Physics, University of Alberta, 11322-89 Avenue, Edmonton, Alberta T6G 2G7 (Canada); Department of Medical Physics, Cross Cancer Institute, 11560 University Avenue, Edmonton, Alberta T6G 1Z2 (Canada) and Department of Oncology, Medical Physics Division, University of Alberta, 11560 University Avenue, Edmonton, Alberta T6G 1Z2 (Canada); Department of Medical Physics, Cross Cancer Institute, 11560 University Avenue, Edmonton, Alberta T6G 1Z2 (Canada) and Department of Oncology, Medical Physics Division, University of Alberta, 11560 University Avenue, Edmonton, Alberta T6G 1Z2 (Canada)

    2012-10-15

    Purpose: To evaluate the performance of a model based image reconstruction method in reducing metal artifacts in the megavoltage computed tomography (MVCT) images of a phantom representing bilateral hip prostheses and to compare with the filtered-backprojection (FBP) technique. Methods: An iterative maximum likelihood polychromatic algorithm for CT (IMPACT) is used with an additional model for the pair/triplet production process and the energy dependent response of the detectors. The beam spectra for an in-house bench-top and TomoTherapy Trade-Mark-Sign MVCTs are modeled for use in IMPACT. The empirical energy dependent response of detectors is calculated using a constrained optimization technique that predicts the measured attenuation of the beam by various thicknesses (0-24 cm) of solid water slabs. A cylindrical (19.1 cm diameter) plexiglass phantom containing various cylindrical inserts of relative electron densities 0.295-1.695 positioned between two steel rods (2.7 cm diameter) is scanned in the bench-top MVCT that utilizes the bremsstrahlung radiation from a 6 MeV electron beam passed through 4 cm solid water on the Varian Clinac 2300C and in the imaging beam of the TomoTherapy Trade-Mark-Sign MVCT. The FBP technique in bench-top MVCT reconstructs images from raw signal normalized to air scan and corrected for beam hardening using a uniform plexiglass cylinder (20 cm diameter). The IMPACT starts with a FBP reconstructed seed image and reconstructs the final image in 150 iterations. Results: In both MVCTs, FBP produces visible dark shading in the image connecting the steel rods. In the IMPACT reconstructed images this shading is nearly removed and the uniform background is restored. The average attenuation coefficients of the inserts and the background are very close to the corresponding values in the absence of the steel inserts. In the FBP images of the bench-top MVCT, the shading causes 4%-9.5% underestimation of electron density at the central inserts

  15. A GPU-based finite-size pencil beam algorithm with 3D-density correction for radiotherapy dose calculation

    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.

  16. Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations

    International Nuclear Information System (INIS)

    Streek, Jacco van de; Neumann, Marcus A.

    2010-01-01

    The accuracy of a dispersion-corrected density functional theory method is validated against 241 experimental organic crystal structures from Acta Cryst. Section E. This paper describes the validation of a dispersion-corrected density functional theory (d-DFT) method for the purpose of assessing the correctness of experimental organic crystal structures and enhancing the information content of purely experimental data. 241 experimental organic crystal structures from the August 2008 issue of Acta Cryst. Section E were energy-minimized in full, including unit-cell parameters. The differences between the experimental and the minimized crystal structures were subjected to statistical analysis. The r.m.s. Cartesian displacement excluding H atoms upon energy minimization with flexible unit-cell parameters is selected as a pertinent indicator of the correctness of a crystal structure. All 241 experimental crystal structures are reproduced very well: the average r.m.s. Cartesian displacement for the 241 crystal structures, including 16 disordered structures, is only 0.095 Å (0.084 Å for the 225 ordered structures). R.m.s. Cartesian displacements above 0.25 Å either indicate incorrect experimental crystal structures or reveal interesting structural features such as exceptionally large temperature effects, incorrectly modelled disorder or symmetry breaking H atoms. After validation, the method is applied to nine examples that are known to be ambiguous or subtly incorrect

  17. Correct use of the Gordon decomposition in the calculation of nucleon magnetic dipole moments

    International Nuclear Information System (INIS)

    Mekhfi, Mustapha

    2008-01-01

    We perform the calculation of the nucleon dipole magnetic moment in full detail using the Gordon decomposition of the free quark current. This calculation has become necessary because of frequent misuse of the Gordon decomposition by some authors in computing the nucleon dipole magnetic moment

  18. Correction for adiabatic effects in lethe calculated instantaneous gas consumption of scuba dives

    NARCIS (Netherlands)

    Schellart, Nico A. M.; Le Péchon, Jean-Claude

    2015-01-01

    Introduction: In scuba-diving practice, instantaneous gas consumption is generally calculated from the fall in cylinder pressure without considering the effects of water temperature (heat transfer) and adiabatic processes. We aimed to develop a simple but precise method for calculating the

  19. THE PERMANENT DETECTION OF SHIFTS IN THE PROBLEM OF CALCULATION AUTOMATION OF THE CORRECTION RAIL CURVES

    Directory of Open Access Journals (Sweden)

    V. V. Lahuta

    2008-01-01

    Full Text Available The numerical method of solution of a differential equation of railway shifts is presented allowing to calculate the quantity of shifts in any point of a railway curve during its straightening. Shifts calculated between the points of measurement of bend arrows can be used as control ones.

  20. First Lattice Calculation of the QED Corrections to Leptonic Decay Rates

    Science.gov (United States)

    Giusti, D.; Lubicz, V.; Tarantino, C.; Martinelli, G.; Sachrajda, C. T.; Sanfilippo, F.; Simula, S.; Tantalo, N.

    2018-02-01

    The leading-order electromagnetic and strong isospin-breaking corrections to the ratio of Kμ 2 and πμ 2 decay rates are evaluated for the first time on the lattice, following a method recently proposed. The lattice results are obtained using the gauge ensembles produced by the European Twisted Mass Collaboration with Nf=2 +1 +1 dynamical quarks. Systematic effects are evaluated and the impact of the quenched QED approximation is estimated. Our result for the correction to the tree-level Kμ 2/πμ 2 decay ratio is -1.22 (16 )%, to be compared to the estimate of -1.12 (21 )% based on chiral perturbation theory and adopted by the Particle Data Group.

  1. Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations.

    Science.gov (United States)

    van de Streek, Jacco; Neumann, Marcus A

    2010-10-01

    This paper describes the validation of a dispersion-corrected density functional theory (d-DFT) method for the purpose of assessing the correctness of experimental organic crystal structures and enhancing the information content of purely experimental data. 241 experimental organic crystal structures from the August 2008 issue of Acta Cryst. Section E were energy-minimized in full, including unit-cell parameters. The differences between the experimental and the minimized crystal structures were subjected to statistical analysis. The r.m.s. Cartesian displacement excluding H atoms upon energy minimization with flexible unit-cell parameters is selected as a pertinent indicator of the correctness of a crystal structure. All 241 experimental crystal structures are reproduced very well: the average r.m.s. Cartesian displacement for the 241 crystal structures, including 16 disordered structures, is only 0.095 Å (0.084 Å for the 225 ordered structures). R.m.s. Cartesian displacements above 0.25 A either indicate incorrect experimental crystal structures or reveal interesting structural features such as exceptionally large temperature effects, incorrectly modelled disorder or symmetry breaking H atoms. After validation, the method is applied to nine examples that are known to be ambiguous or subtly incorrect.

  2. Comparison of two screening corrections to the additivity rule for the calculation of electron scattering from polyatomic molecules

    International Nuclear Information System (INIS)

    Blanco, F.; Rosado, J.; Illana, A.; Garcia, G.

    2010-01-01

    The SCAR and EGAR procedures have been proposed in order to extend to lower energies the applicability of the additivity rule for calculation of electron-molecule total cross sections. Both those approximate treatments arise after considering geometrical screening corrections due to partial overlapping of atoms in the molecule, as seen by the incident electrons. The main features, results and limitations of both treatments are put here in comparison by means of their application to some different sized species.

  3. Strong intercation corrections to semiweak decays: calculation of the V → Hγ decay rate with αsub(s) accuracy

    International Nuclear Information System (INIS)

    Vysotskij, M.I.

    1980-01-01

    The problem of the search for the Higgs boson in the V → Hγ decay, where V is a vector particle built of anti QQ heavy quark pair is considered. The V → Hγ decay proposed by Wilczek gives possibility to avoid experimental dificulties in detecting Higgs bosons. The probability of this decay and one loop gluan strong corrections to this process have been calculated

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

    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.)

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

    Science.gov (United States)

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

    2018-05-01

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

  6. Calculation of the magnetic susceptibilities of transition metal monocarbides, mononitrides and monoxides

    International Nuclear Information System (INIS)

    Eibler, R.; Neckel, A.

    1975-01-01

    Results of Augmented Plane Wave (APW) band structure calculations are used to determine the magnetic susceptibilities of some transition metal monocarbides, mononitrides and monoxides (TiC, TiN, TiO, VC, VN, VO, NbC, NbN) assuming stoichiometric composition. Contributions to the susceptibility arising from the orbital para- and diamagnetism and the spin paramagnetism are determined separately. The orbital susceptibility terms are calculated by means of the model of Kubo and Obata. The calculated susceptibilities are compared with measured values. The approximations in the calculation of the orbital susceptibility terms are discussed especially with regard to the agreement between calculated and measured susceptibilities for the individual compounds. Similar calculations are performed for the susceptibilities of non-stoichiometric VCsub(x)-phase, for which APR-Virtual Crystal Approximation (VCA) band structure calculations are available. (author)

  7. On Phonons in Simple Metals II. Calculated Dispersion Curves In Aluminium

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, R [AB Atomenergi, Nykoeping (Sweden); Westin, A [Dept. of Theore tical Physics, Univ. of Uppsala, Uppsala (Sweden)

    1969-07-15

    The real part of the dynamical matrix, derived earlier in a weak local potential ion-electron interaction model of the metal, is investigated in the case of aluminium. It is shown that the free electron, or Lindhard, dielectric function leads to a picture of the metal which is inconsistent with the dHvA observations of the Fermi surface. By adjusting one parameter, however, the experimental phonon frequencies are reproduced satisfactorily. Even some simple structure in the derivative d{omega}/dq can be reproduced in this way. Although corrections to the Lindhard dielectric matrix give no essential contributions to the dynamical matrix, the first order corrections, which are the most important, can explain the observed Fermi surface. Much of the observed structure in the phonon dispersion curves seems also to be due to these non-diagonal terms in the dielectric matrix.

  8. Study of the embedded atom method of atomistic calculations for metals and alloys

    International Nuclear Information System (INIS)

    Johnson, R.A.

    1990-10-01

    Two projects were completed in the past year. The stability of a series of binary alloys was calculated using the embedded-atom method (EAM) with an analytic form for two-body potentials derived previously. Both disordered alloys and intermetallic compounds with the L1 0 and L1 2 structures were studied. The calculated heats of solution of alloys of Cu, Ag, Au, Ni, and Pt were satisfactory, while results for alloys containing Pd were too high. Atomistic calculations using the EAM were also carried out for point defects in hcp metals. By comparison with results in the literature, it was found that many body effects from the EAM significantly alter predicted physical properties of hcp metals. For example, the EAM calculations yield anisotropic vacancy diffusion with greater vacancy mobility in the basal plane, and imply that diffusion will start at a lower fraction of the melting temperature

  9. Calculations of hyperfine interactions in transition metal compounds in the local density approximation

    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

  10. Geometrical correction for the inter- and intramolecular basis set superposition error in periodic density functional theory calculations.

    Science.gov (United States)

    Brandenburg, Jan Gerit; Alessio, Maristella; Civalleri, Bartolomeo; Peintinger, Michael F; Bredow, Thomas; Grimme, Stefan

    2013-09-26

    We extend the previously developed geometrical correction for the inter- and intramolecular basis set superposition error (gCP) to periodic density functional theory (DFT) calculations. We report gCP results compared to those from the standard Boys-Bernardi counterpoise correction scheme and large basis set calculations. The applicability of the method to molecular crystals as the main target is tested for the benchmark set X23. It consists of 23 noncovalently bound crystals as introduced by Johnson et al. (J. Chem. Phys. 2012, 137, 054103) and refined by Tkatchenko et al. (J. Chem. Phys. 2013, 139, 024705). In order to accurately describe long-range electron correlation effects, we use the standard atom-pairwise dispersion correction scheme DFT-D3. We show that a combination of DFT energies with small atom-centered basis sets, the D3 dispersion correction, and the gCP correction can accurately describe van der Waals and hydrogen-bonded crystals. Mean absolute deviations of the X23 sublimation energies can be reduced by more than 70% and 80% for the standard functionals PBE and B3LYP, respectively, to small residual mean absolute deviations of about 2 kcal/mol (corresponding to 13% of the average sublimation energy). As a further test, we compute the interlayer interaction of graphite for varying distances and obtain a good equilibrium distance and interaction energy of 6.75 Å and -43.0 meV/atom at the PBE-D3-gCP/SVP level. We fit the gCP scheme for a recently developed pob-TZVP solid-state basis set and obtain reasonable results for the X23 benchmark set and the potential energy curve for water adsorption on a nickel (110) surface.

  11. Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels

    Science.gov (United States)

    Dral, Pavlo O.; Owens, Alec; Yurchenko, Sergei N.; Thiel, Walter

    2017-06-01

    We present an efficient approach for generating highly accurate molecular potential energy surfaces (PESs) using self-correcting, kernel ridge regression (KRR) based machine learning (ML). We introduce structure-based sampling to automatically assign nuclear configurations from a pre-defined grid to the training and prediction sets, respectively. Accurate high-level ab initio energies are required only for the points in the training set, while the energies for the remaining points are provided by the ML model with negligible computational cost. The proposed sampling procedure is shown to be superior to random sampling and also eliminates the need for training several ML models. Self-correcting machine learning has been implemented such that each additional layer corrects errors from the previous layer. The performance of our approach is demonstrated in a case study on a published high-level ab initio PES of methyl chloride with 44 819 points. The ML model is trained on sets of different sizes and then used to predict the energies for tens of thousands of nuclear configurations within seconds. The resulting datasets are utilized in variational calculations of the vibrational energy levels of CH3Cl. By using both structure-based sampling and self-correction, the size of the training set can be kept small (e.g., 10% of the points) without any significant loss of accuracy. In ab initio rovibrational spectroscopy, it is thus possible to reduce the number of computationally costly electronic structure calculations through structure-based sampling and self-correcting KRR-based machine learning by up to 90%.

  12. Correction factors for photon beam quality for cylindrical ionization chambers: Monte Carlo calculations by using the PENELOPE code

    International Nuclear Information System (INIS)

    Barreras Caballero, A. A.; Hernandez Garcia, J.J.; Alfonso Laguardia, R.

    2009-01-01

    Were directly determined correction factors depending on the type camera beam quality, k, Q, and kQ, Qo, instead of the product (w, air p) Q, for three type cylindrical ionization chambers Pinpoint and divergent monoenergetic beams of photons in a wide range of energies (4-20 MV). The method of calculation used dispenses with the approaches taken in the classic procedure considered independent of braking power ratios and the factors disturbance of the camera. A detailed description of the geometry and materials chambers were supplied by the manufacturer and used as data input for the system 2006 of PENELOPE Monte Carlo calculation using a User code that includes correlated sampling, and forced interactions division of particles. We used a photon beam Co-60 as beam reference for calculating the correction factors for beam quality. No data exist for the cameras PTW 31014, 31015 and 31016 in the TRS-398 at they do not compare the results with data calculated or determined experimentally by other authors. (author)

  13. Approximate energy correction for particle number summetry breaking in constrained Hartree-Fock plus BCS calculations

    International Nuclear Information System (INIS)

    Redon, N.; Meyer, J.; Meyer, M.

    1989-01-01

    An approximate restoration of the particle number symmetry, a la Lipkin-Nogami, is numerically investigated in the context of Constrained Hartree-Fock plus BCS calculations. Its effect is assessed in a variety of physical situations like potential energy landscapes in transitional nuclei, shape isomerism at low spin and fission barriers of actinide nuclei

  14. Analytical calculations of intense Gaussian laser beam propagating in plasmas with relativistic collision correction

    International Nuclear Information System (INIS)

    Wang Ying; Yuan Chengxun; Gao Ruilin; Zhou Zhongxiang

    2012-01-01

    Theoretical investigations of a Gaussian laser beam propagating in relativistic plasmas have been performed with the WKB method and complex eikonal function. We consider the relativistic nonlinearity induced by intense laser beam, and present the relativistically generalized forms of the plasma frequency and electron collision frequency in plasmas. The coupled differential equations describing the propagation variations of laser beam are derived and numerically solved. The obtained simulation results present the similar variation tendency with experiments. By changing the plasma density, we theoretically analyze the feasibility of using a plasmas slab of a fixed thickness to compress the laser beam-width and acquire the focused laser intensity. The present work complements the relativistic correction of the electron collision frequency with reasonable derivations, promotes the theoretical approaching to experiments and provides effective instructions to the practical laser-plasma interactions.

  15. Calculation of thermal stress condition in long metal cylinder under heating by continuous laser radiation

    International Nuclear Information System (INIS)

    Uglov, A.A.; Uglov, S.A.; Kulik, A.N.

    1997-01-01

    The method of determination of temperature field and unduced thermal stresses in long metallic cylinder under its heating by cw-laser normally distributed heat flux is offered. The graphically presented results of calculation show the stress maximum is placed behind of center of laser heat sport along its movement line on the cylinder surface

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

    International Nuclear Information System (INIS)

    Coulter, C.A.

    1976-12-01

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

  17. SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling.

    Science.gov (United States)

    Luchko, Tyler; Blinov, Nikolay; Limon, Garrett C; Joyce, Kevin P; Kovalenko, Andriy

    2016-11-01

    Implicit solvent methods for classical molecular modeling are frequently used to provide fast, physics-based hydration free energies of macromolecules. Less commonly considered is the transferability of these methods to other solvents. The Statistical Assessment of Modeling of Proteins and Ligands 5 (SAMPL5) distribution coefficient dataset and the accompanying explicit solvent partition coefficient reference calculations provide a direct test of solvent model transferability. Here we use the 3D reference interaction site model (3D-RISM) statistical-mechanical solvation theory, with a well tested water model and a new united atom cyclohexane model, to calculate partition coefficients for the SAMPL5 dataset. The cyclohexane model performed well in training and testing ([Formula: see text] for amino acid neutral side chain analogues) but only if a parameterized solvation free energy correction was used. In contrast, the same protocol, using single solute conformations, performed poorly on the SAMPL5 dataset, obtaining [Formula: see text] compared to the reference partition coefficients, likely due to the much larger solute sizes. Including solute conformational sampling through molecular dynamics coupled with 3D-RISM (MD/3D-RISM) improved agreement with the reference calculation to [Formula: see text]. Since our initial calculations only considered partition coefficients and not distribution coefficients, solute sampling provided little benefit comparing against experiment, where ionized and tautomer states are more important. Applying a simple [Formula: see text] correction improved agreement with experiment from [Formula: see text] to [Formula: see text], despite a small number of outliers. Better agreement is possible by accounting for tautomers and improving the ionization correction.

  18. SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling

    Science.gov (United States)

    Luchko, Tyler; Blinov, Nikolay; Limon, Garrett C.; Joyce, Kevin P.; Kovalenko, Andriy

    2016-11-01

    Implicit solvent methods for classical molecular modeling are frequently used to provide fast, physics-based hydration free energies of macromolecules. Less commonly considered is the transferability of these methods to other solvents. The Statistical Assessment of Modeling of Proteins and Ligands 5 (SAMPL5) distribution coefficient dataset and the accompanying explicit solvent partition coefficient reference calculations provide a direct test of solvent model transferability. Here we use the 3D reference interaction site model (3D-RISM) statistical-mechanical solvation theory, with a well tested water model and a new united atom cyclohexane model, to calculate partition coefficients for the SAMPL5 dataset. The cyclohexane model performed well in training and testing (R=0.98 for amino acid neutral side chain analogues) but only if a parameterized solvation free energy correction was used. In contrast, the same protocol, using single solute conformations, performed poorly on the SAMPL5 dataset, obtaining R=0.73 compared to the reference partition coefficients, likely due to the much larger solute sizes. Including solute conformational sampling through molecular dynamics coupled with 3D-RISM (MD/3D-RISM) improved agreement with the reference calculation to R=0.93. Since our initial calculations only considered partition coefficients and not distribution coefficients, solute sampling provided little benefit comparing against experiment, where ionized and tautomer states are more important. Applying a simple pK_{ {a}} correction improved agreement with experiment from R=0.54 to R=0.66, despite a small number of outliers. Better agreement is possible by accounting for tautomers and improving the ionization correction.

  19. Dose-calculation algorithms in the context of inhomogeneity corrections for high energy photon beams

    International Nuclear Information System (INIS)

    Papanikolaou, Niko; Stathakis, Sotirios

    2009-01-01

    Radiation therapy has witnessed a plethora of innovations and developments in the past 15 years. Since the introduction of computed tomography for treatment planning there has been a steady introduction of new methods to refine treatment delivery. Imaging continues to be an integral part of the planning, but also the delivery, of modern radiotherapy. However, all the efforts of image guided radiotherapy, intensity-modulated planning and delivery, adaptive radiotherapy, and everything else that we pride ourselves in having in the armamentarium can fall short, unless there is an accurate dose-calculation algorithm. The agreement between the calculated and delivered doses is of great significance in radiation therapy since the accuracy of the absorbed dose as prescribed determines the clinical outcome. Dose-calculation algorithms have evolved greatly over the years in an effort to be more inclusive of the effects that govern the true radiation transport through the human body. In this Vision 20/20 paper, we look back to see how it all started and where things are now in terms of dose algorithms for photon beams and the inclusion of tissue heterogeneities. Convolution-superposition algorithms have dominated the treatment planning industry for the past few years. Monte Carlo techniques have an inherent accuracy that is superior to any other algorithm and as such will continue to be the gold standard, along with measurements, and maybe one day will be the algorithm of choice for all particle treatment planning in radiation therapy.

  20. Indices of soil contamination by heavy metals - methodology of calculation for pollution assessment (minireview).

    Science.gov (United States)

    Weissmannová, Helena Doležalová; Pavlovský, Jiří

    2017-11-07

    This article provides the assessment of heavy metal soil pollution with using the calculation of various pollution indices and contains also summarization of the sources of heavy metal soil pollution. Twenty described indices of the assessment of soil pollution consist of two groups: single indices and total complex indices of pollution or contamination with relevant classes of pollution. This minireview provides also the classification of pollution indices in terms of the complex assessment of soil quality. In addition, based on the comparison of metal concentrations in soil-selected sites of the world and used indices of pollution or contamination in soils, the concentration of heavy metal in contaminated soils varied widely, and pollution indices confirmed the significant contribution of soil pollution from anthropogenic activities mainly in urban and industrial areas.

  1. First principles calculations and experimental insight into methane steam reforming over transition metal catalysts

    DEFF Research Database (Denmark)

    Jones, Glenn; Jakobsen, Jon Geest; Shim, Signe Sarah

    2008-01-01

    This paper presents a detailed analysis of the steam reforming process front first-principles calculations, supported by insight from experimental investigations. In the present work we employ recently recognised scaling relationships for adsorption energies of simple molecules adsorbed at pure...... metal Surfaces to develop an overview of the steam reforming process catalyzed by a range of transition metal surfaces. By combining scaling relationships with thermodynamic and kinetic analysis, we show that it is possible to determine the reactivity trends of the pure metals for methane steam...... in situ TEM measurements under a hydrogen atmosphere. The overall agreement between theory and experiment (at 773 K, 1 bar pressure and 10% conversion) is found to be excellent with Ru and Rh being the most active pure transition metals for methane steam reforming, while Ni, Ir, Pt, and Pd...

  2. Calculation of Metallization Resistivity and Thickness for MedAustron Kickers

    CERN Document Server

    Barnes, M J; Stadlbauer, T

    2011-01-01

    The MedAustron facility, to be built in Wiener Neustadt (Austria), will provide protons and ions for both cancer therapy and research [1]. Different types of kicker magnets will be used in the facility. The kicker magnets are outside machine vacuum: each kicker magnet has a ceramic beam chamber whose inner surface is metalized. The resistivity and thickness of the metallization are chosen such that the induced eddy currents, resulting from the pulsed kicker magnetic field, do not unduly affect the rise/fall times or homogeneity of the magnetic field. A comparison of an analytical calculation and measurement is reported for the effect of metallization of a ceramic chamber in an existing kicker system at CERN. Conclusions concerning the metallization of the ceramic chambers for the MedAustron kicker magnets are presented.

  3. Electronic structure and metallization of cubic GdH{sub 3} under pressure: Ab initio many-body GW calculations

    Energy Technology Data Exchange (ETDEWEB)

    Kong, Bo, E-mail: kong79@yeah.net, E-mail: yachao.zhang@pku.edu.cn [School of Physics and Electronic Sciences, Guizhou Education University, Guiyang 550018 (China); Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Education University, Guiyang 550018 (China); Zhang, Yachao, E-mail: kong79@yeah.net, E-mail: yachao.zhang@pku.edu.cn [Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Education University, Guiyang 550018 (China)

    2016-07-07

    The electronic structures of the cubic GdH{sub 3} are extensively investigated using the ab initio many-body GW calculations treating the Gd 4f electrons either in the core (4f-core) or in the valence states (4f-val). Different degrees of quasiparticle (QP) self-consistent calculations with the different starting points are used to correct the failures of the GGA/GGA + U/HSE03 calculations. In the 4f-core case, GGA + G{sub 0}W{sub 0} calculations give a fundamental band gap of 1.72 eV, while GGA+ GW{sub 0} or GGA + GW calculations present a larger band gap. In the 4f-val case, the nonlocal exchange-correlation (xc) functional HSE03 can account much better for the strong localization of the 4f states than the semilocal or Hubbard U corrected xc functional in the Kohn–Sham equation. We show that the fundamental gap of the antiferromagnetic (AFM) or ferromagnetic (FM) GdH{sub 3} can be opened up by solving the QP equation with improved starting point of eigenvalues and wave functions given by HSE03. The HSE03 + G{sub 0}W{sub 0} calculations present a fundamental band gap of 2.73 eV in the AFM configuration, and the results of the corresponding GW{sub 0} and GW calculations are 2.89 and 3.03 eV, respectively. In general, for the cubic structure, the fundamental gap from G{sub 0}W{sub 0} calculations in the 4f-core case is the closest to the real result. By G{sub 0}W{sub 0} calculations in the 4f-core case, we find that H or Gd defects can strongly affect the band structure, especially the H defects. We explain the mechanism in terms of the possible electron correlation on the hydrogen site. Under compression, the insulator-to-metal transition in the cubic GdH{sub 3} occurs around 40 GPa, which might be a satisfied prediction.

  4. Collective-field-corrected strong field approximation for laser-irradiated metal clusters

    International Nuclear Information System (INIS)

    Keil, Th; Bauer, D

    2014-01-01

    The strong field approximation (SFA) formulated in terms of so-called ‘quantum orbits’ led to much insight into intense-laser driven ionization dynamics. In plain SFA, the emitted electron is treated as a free electron in the laser field alone. However, with improving experimental techniques and more advanced numerical simulations, it becomes more and more obvious that the plain SFA misses interesting effects even on a qualitative level. Examples are holographic side lobes, the low-energy structure, radial patterns in photoelectron spectra at low kinetic energies and strongly rotated angular distributions. For this reason, increasing efforts have been recently devoted to Coulomb corrections of the SFA. In the current paper, we follow a similar line but consider ionization of metal clusters. It is known that photoelectrons from clusters can be much more energetic than those emitted from atoms or small molecules, especially if the Mie resonance of the expanding cluster is evoked. We develop a SFA that takes the collective field inside the cluster via the simple rigid-sphere model into account. Our approach is based on field-corrected quantum orbits so that the acceleration process (or any other spectral feature of interest) can be investigated in detail. (paper)

  5. Gamma self-shielding correction factors calculation for aqueous bulk sample analysis by PGNAA technique

    International Nuclear Information System (INIS)

    Nasrabadi, M.N.; Mohammadi, A.; Jalali, M.

    2009-01-01

    In this paper bulk sample prompt gamma neutron activation analysis (BSPGNAA) was applied to aqueous sample analysis using a relative method. For elemental analysis of an unknown bulk sample, gamma self-shielding coefficient was required. Gamma self-shielding coefficient of unknown samples was estimated by an experimental method and also by MCNP code calculation. The proposed methodology can be used for the determination of the elemental concentration of unknown aqueous samples by BSPGNAA where knowledge of the gamma self-shielding within the sample volume is required.

  6. 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%....

  7. New equations to calculate temperature correction factors for PO2 in human blood.

    Science.gov (United States)

    Inaba, H; Ohwada, T; Sato, J; Mizuguchi, T; Hirasawa, H

    1986-01-01

    Effects of hemoglobin concentration (Hb), pH, and body temperature (T) on the relationships between delta log PO2/delta T and PO2 were studied by means of a mathematical model using a Newton-Raphson iteration method. The functions between delta log PO2/delta T and PO2 were affected by the above three factors. New equations considering the effects of Hb, pH, and T were proposed by modifying the equation reported by Severinghaus: delta log PO2/delta T = (L +(U-L)/(A(vPO237)B + 1))(10(-2) where U = 3.15-0.45(7.4-pH37) L = 0.68-0.09(7.4-pH37) A = 5.86(exp10(0.074(T)-0.294(7.4-pH37)-11))((Hb)0.913) B = 6.33(exp10(-0.0051(T)))((Hb)-0.113) + 0.24(7.4-pH37) and vPO237 is virtual PO237 which may exist when PO237 is corrected to standard conditions (pH = 7.4, BE = 0) by the following equations: vPO237 = PO237(exp10(fB(7.4-pH37)-0.0013(BE))) fB = (PO237/26.6)0.08-1.52 where fB is the Bohr factor. The above equations provided values of delta log PO2/delta T which fit closely to those obtained by the complex iteration method with maximum differences of less than 1.3 X 10(-3) at T = 27, indicating that maximum % errors for PO2 at T (PO2T) are less than 3.0% at T = 27 and that our equations can be applied over a wide range of Hb, pH37 and T.

  8. Calculation of Oxygen Fugacity in High Pressure Metal-Silicate Experiments and Comparison to Standard Approaches

    Science.gov (United States)

    Righter, K.; Ghiorso, M.

    2009-01-01

    Calculation of oxygen fugacity in high pressure and temperature experiments in metal-silicate systems is usually approximated by the ratio of Fe in the metal and FeO in the silicate melt: (Delta)IW=2*log(X(sub Fe)/X(sub FeO)), where IW is the iron-wustite reference oxygen buffer. Although this is a quick and easy calculation to make, it has been applied to a huge variety of metallic (Fe- Ni-S-C-O-Si systems) and silicate liquids (SiO2, Al2O3, TiO2, FeO, MgO, CaO, Na2O, K2O systems). This approach has surely led to values that have little meaning, yet are applied with great confidence, for example, to a terrestrial mantle at "IW-2". Although fO2 can be circumvented in some cases by consideration of Fe-M distribution coefficient, these do not eliminate the effects of alloy or silicate liquid compositional variation, or the specific chemical effects of S in the silicate liquid, for example. In order to address the issue of what the actual value of fO2 is in any given experiment, we have calculated fO2 from the equilibria 2Fe (metal) + SiO2 (liq) + O2 = Fe2SiO4 (liq).

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

    DEFF Research Database (Denmark)

    Herceg, Matija; Artemieva, Irina; Thybo, Hans

    2016-01-01

    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...

  10. Self-consistent model calculations of the ordered S-matrix and the cylinder correction

    International Nuclear Information System (INIS)

    Millan, J.

    1977-11-01

    The multiperipheral ordered bootstrap of Rosenzweig and Veneziano is studied by using dual triple Regge couplings exhibiting the required threshold behavior. In the interval -0.5 less than or equal to t less than or equal to 0.8 GeV 2 self-consistent reggeon couplings and propagators are obtained for values of Regge slopes and intercepts consistent with the physical values for the leading natural-parity Regge trajectories. Cylinder effects on planar pole positions and couplings are calculated. By use of an unsymmetrical planar π--rho reggeon loop model, self-consistent solutions are obtained for the unnatural-parity mesons in the interval -0.5 less than or equal to t less than or equal to 0.6 GeV 2 . The effects of other Regge poles being neglected, the model gives a value of the π--eta splitting consistent with experiment. 24 figures, 1 table, 25 references

  11. Convergence of quasiparticle self-consistent GW calculations of transition metal monoxides

    OpenAIRE

    Das, Suvadip; Coulter, John E.; Manousakis, Efstratios

    2014-01-01

    Finding an accurate ab initio approach for calculating the electronic properties of transition metal oxides has been a problem for several decades. In this paper, we investigate the electronic structure of the transition metal monoxides MnO, CoO, and NiO in their undistorted rock-salt structure within a fully iterated quasiparticle self-consistent GW (QPscGW) scheme. We study the convergence of the QPscGW method, i.e., how the quasiparticle energy eigenvalues and wavefunctions converge as a f...

  12. First-principles calculation of the structural stability of 6d transition metals

    International Nuclear Information System (INIS)

    Oestlin, A.; Vitos, L.

    2011-01-01

    The phase stability of the 6d transition metals (elements 103-111) is investigated using first-principles electronic-structure calculations. Comparison with the lighter transition metals reveals that the structural sequence trend is broken at the end of the 6d series. To account for this anomalous behavior, the effect of relativity on the lattice stability is scrutinized, taking different approximations into consideration. It is found that the mass-velocity and Darwin terms give important contributions to the electronic structure, leading to changes in the interstitial charge density and, thus, in the structural energy difference.

  13. Electronic annealing Fermi operator expansion for DFT calculations on metallic systems

    Science.gov (United States)

    Aarons, Jolyon; Skylaris, Chris-Kriton

    2018-02-01

    Density Functional Theory (DFT) calculations with computational effort which increases linearly with the number of atoms (linear-scaling DFT) have been successfully developed for insulators, taking advantage of the exponential decay of the one-particle density matrix. For metallic systems, the density matrix is also expected to decay exponentially at finite electronic temperature and linear-scaling DFT methods should be possible by taking advantage of this decay. Here we present a method for DFT calculations at finite electronic temperature for metallic systems which is effectively linear-scaling (O(N)). Our method generates the elements of the one-particle density matrix and also finds the required chemical potential and electronic entropy using polynomial expansions. A fixed expansion length is always employed to generate the density matrix, without any loss in accuracy by the application of a high electronic temperature followed by successive steps of temperature reduction until the desired (low) temperature density matrix is obtained. We have implemented this method in the ONETEP linear-scaling (for insulators) DFT code which employs local orbitals that are optimised in situ. By making use of the sparse matrix machinery of ONETEP, our method exploits the sparsity of Hamiltonian and density matrices to perform calculations on metallic systems with computational cost that increases asymptotically linearly with the number of atoms. We demonstrate the linear-scaling computational cost of our method with calculation times on palladium nanoparticles with up to ˜13 000 atoms.

  14. Calculation of binary phase diagrams between the actinide elements, rare earth elements, and transition metal elements

    International Nuclear Information System (INIS)

    Selle, J.E.

    1992-01-01

    Attempts were made to apply the Kaufman method of calculating binary phase diagrams to the calculation of binary phase diagrams between the rare earths, actinides, and the refractory transition metals. Difficulties were encountered in applying the method to the rare earths and actinides, and modifications were necessary to provide accurate representation of known diagrams. To calculate the interaction parameters for rare earth-rare earth diagrams, it was necessary to use the atomic volumes for each of the phases: liquid, body-centered cubic, hexagonal close-packed, and face-centered cubic. Determination of the atomic volumes of each of these phases for each element is discussed in detail. In some cases, empirical means were necessary. Results are presented on the calculation of rare earth-rare earth, rare earth-actinide, and actinide-actinide diagrams. For rare earth-refractory transition metal diagrams and actinide-refractory transition metal diagrams, empirical means were required to develop values for the enthalpy of vaporization for rare earth elements and values for the constant (C) required when intermediate phases are present. Results of using the values determined for each element are presented

  15. Semiempirical calculation of van der Waals coefficients for alkali-metal and alkaline-earth-metal atoms

    International Nuclear Information System (INIS)

    Mitroy, J.; Bromley, M.W.J.

    2003-01-01

    The van der Waals coefficients, C 6 , C 8 , and C 10 for the alkali-metal (Li, Na, K, and Rb) and alkaline-earth-metal (Be, Mg, Ca, and Sr) atoms are estimated by a combination of ab initio and semiempirical methods. Polarizabilities and atom-wall coefficients are given as a diagnostic check, and the lowest order nonadiabatic dispersion coefficient, D 8 and the three-body coefficient, C 9 are also presented. The dispersion coefficients are in agreement with the available relativistic many-body perturbation theory calculations. The contribution from the core was included by using constrained sum rules involving the core polarizability and Hartree-Fock expectation values to estimate the f-value distribution

  16. LOW-METALLICITY PROTOSTARS AND THE MAXIMUM STELLAR MASS RESULTING FROM RADIATIVE FEEDBACK: SPHERICALLY SYMMETRIC CALCULATIONS

    International Nuclear Information System (INIS)

    Hosokawa, Takashi; Omukai, Kazuyuki

    2009-01-01

    The final mass of a newborn star is set at the epoch when the mass accretion onto the star is terminated. We study the evolution of accreting protostars and the limits of accretion in low-metallicity environments under spherical symmetry. Accretion rates onto protostars are estimated via the temperature evolution of prestellar cores with different metallicities. The derived rates increase with decreasing metallicity, from M-dot≅10 -6 M odot yr -1 at Z = Z sun to 10 -3 M sun yr -1 at Z = 0. With the derived accretion rates, the protostellar evolution is numerically calculated. We find that, at lower metallicity, the protostar has a larger radius and reaches the zero-age main sequence (ZAMS) at higher stellar mass. Using this protostellar evolution, we evaluate the upper stellar mass limit where the mass accretion is hindered by radiative feedback. We consider the effects of radiation pressure exerted on the accreting envelope, and expansion of an H II region. The mass accretion is finally terminated by radiation pressure on dust grains in the envelope for Z ∼> 10 -3 Z sun and by the expanding H II region for lower metallicity. The mass limit from these effects increases with decreasing metallicity from M * ≅ 10 M sun at Z = Z sun to ≅300 M sun at Z = 10 -6 Z sun . The termination of accretion occurs after the central star arrives at the ZAMS at all metallicities, which allows us to neglect protostellar evolution effects in discussing the upper mass limit by stellar feedback. The fragmentation induced by line cooling in low-metallicity clouds yields prestellar cores with masses large enough that the final stellar mass is set by the feedback effects. Although relaxing the assumption of spherical symmetry will alter feedback effects, our results will be a benchmark for more realistic evolution to be explored in future studies.

  17. Contribution to the G0 experiment about parity violation: calculation and simulation of radiative corrections, study of the background noise

    International Nuclear Information System (INIS)

    Guler, H.

    2003-12-01

    In the framework of quantum chromodynamics, the nucleon is made of three valence quarks surrounded by a sea of gluons and quark-antiquark pairs. Only the only lightest quarks (u, d and s) contribute significantly to the nucleon properties. In G 0 we use the property of weak interaction to violate parity symmetry, in order to determine separately the contributions of the three types of quarks to nucleon form factors. The experiment, which takes place at Thomas Jefferson laboratory (USA), aims at measuring parity violation asymmetry in electron-proton scattering. By doing several measurements at different momentum squared of the exchanged photons and for different kinematics (forward angle when the proton is detected and backward angle it will be the electron) will permit to determine separately strange quarks electric and magnetic contributions to nucleon form factors. To extract an asymmetry with small errors, it is necessary to correct all the beam parameters, and to have high enough counting rates in detectors. A special electronics was developed to treat information coming from 16 scintillator pairs for each of the 8 sectors of the G 0 spectrometer. A complete calculation of radiative corrections has been done and Monte Carlo simulations with the GEANT program has permitted to determine the shape of the experimental spectra including inelastic background. This work will allow to do a comparison between experimental data and theoretical calculations based on the Standard Model. (author)

  18. 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

  19. 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.

  20. An approach to calculating metal particle detection in lubrication oil based on a micro inductive sensor

    Science.gov (United States)

    Wu, Yu; Zhang, Hongpeng

    2017-12-01

    A new microfluidic chip is presented to enhance the sensitivity of a micro inductive sensor, and an approach to coil inductance change calculation is introduced for metal particle detection in lubrication oil. Electromagnetic knowledge is used to establish a mathematical model of an inductive sensor for metal particle detection, and the analytic expression of coil inductance change is obtained by a magnetic vector potential. Experimental verification is carried out. The results show that copper particles 50-52 µm in diameter have been detected; the relative errors between the theoretical and experimental values are 7.68% and 10.02% at particle diameters of 108-110 µm and 50-52 µm, respectively. The approach presented here can provide a theoretical basis for an inductive sensor in metal particle detection in oil and other areas of application.

  1. Three dimensional implementation of anisotropy corrected fast fourier transform dose calculation around brachytherapy seeds

    International Nuclear Information System (INIS)

    Kyeremeh, P.O.

    2011-01-01

    Current-available brachytherapy dose computation algorithms ignore heterogeneities such as tissue-air interfaces, shielded gynaecological colpostats, and tissue-composition variations in source implants despite dose computation errors as large as 40%. A convolution kernel, which takes into consideration anisotropy of the dose distribution around a brachytherapy source, and to compute dose in the presence of tissue and applicator heterogeneities, has been established. Resulting from the convolution kernel are functions with polynomial and exponential terms. the solution to the convolution integral was represented by the Fast Fourier transform. The Fast Fourier transform has shown enough potency in accounting for errors due to these heterogeneities and the versatility of this Fast Fourier transform is evident from its capability of switching in between fields. Thus successful procedures in external beam could be adopted in brachytherapy to a yield similar effect. A dose deposition kernel was developed for a 64x64x64 matrix size with wrap around ordering and convoluted with the distribution of the sources in 3D. With MatLab's inverse Fast Fourier transform, dose rate distribution for a given array of interstitial sources, typical of brachytherapy was calculated. The shape of the dose rate distribution peaks appeared comparable with the output expected from computerized treatment planning systems for brachytherapy. Subsequently, the study confirmed the speed and accuracy of dose computation using the FFT convolution as well juxtaposed. Although, dose rate peaks from both the FFT convolution and the TPS(TG43) did not compare quantitatively, which was mainly due to the TPS(TG43) initiation computations from the origin (0,0,0) unlike the FFT convolution which uses sampling points; N=1,2,3..., there is a strong basis for establishing parity since the dose rate peaks compared qualitatively. With both modes compared, the discrepancies in the dose rates ranged between 3.6% to

  2. The effect of metal artefact reduction on CT-based attenuation correction for PET imaging in the vicinity of metallic hip implants. A phantom study

    International Nuclear Information System (INIS)

    Harnish, R.; Lang, T.F.; Prevrhal, S.; Alavi, A.; Zaidi, H.

    2014-01-01

    To determine if metal artefact reduction (MAR) combined with a priori knowledge of prosthesis material composition can be applied to obtain CT-based attenuation maps with sufficient accuracy for quantitative assessment of 18 F-fluorodeoxyglucose uptake in lesions near metallic prostheses. A custom hip prosthesis phantom with a lesion-sized cavity filled with 0.2 ml 18 F-FDG solution having an activity of 3.367 MBq adjacent to a prosthesis bore was imaged twice with a chrome-cobalt steel hip prosthesis and a plastic replica, respectively. Scanning was performed on a clinical hybrid PET/CT system equipped with an additional external 137 Cs transmission source. PET emission images were reconstructed from both phantom configurations with CT-based attenuation correction (CTAC) and with CT-based attenuation correction using MAR (MARCTAC). To compare results with the attenuation-correction method extant prior to the advent of PET/CT, we also carried out attenuation correction with 137 Cs transmission-based attenuation correction (TXAC). CTAC and MARCTAC images were scaled to attenuation coefficients at 511 keV using a trilinear function that mapped the highest CT values to the prosthesis alloy attenuation coefficient. Accuracy and spatial distribution of the lesion activity was compared between the three reconstruction schemes. Compared to the reference activity of 3.37 MBq, the estimated activity quantified from the PET image corrected by TXAC was 3.41 MBq. The activity estimated from PET images corrected by MARCTAC was similar in accuracy at 3.32 MBq. CTAC corrected PET images resulted in nearly 40% overestimation of lesion activity at 4.70 MBq. Comparison of PET images obtained with the plastic and metal prostheses in place showed that CTAC resulted in a marked distortion of the 18 F-FDG distribution within the lesion, whereas application of MARCTAC and TXAC resulted in lesion distributions similar to those observed with the plastic replica. (author)

  3. Schottky barrier at graphene/metal oxide interfaces: insight from first-principles calculations

    Science.gov (United States)

    Cheng, Kai; Han, Nannan; Su, Yan; Zhang, Junfeng; Zhao, Jijun

    2017-02-01

    Anode materials play an important role in determining the performance of lithium ion batteries. In experiment, graphene (GR)/metal oxide (MO) composites possess excellent electrochemical properties and are promising anode materials. Here we perform density functional theory calculations to explore the interfacial interaction between GR and MO. Our result reveals generally weak physical interactions between GR and several MOs (including Cu2O, NiO). The Schottky barrier height (SBH) in these metal/semiconductor heterostructures are computed using the macroscopically averaged electrostatic potential method, and the role of interfacial dipole is discussed. The calculated SBHs below 1 eV suggest low contact resistance; thus these GR/MO composites are favorable anode materials for better lithium ion batteries.

  4. Schottky barrier at graphene/metal oxide interfaces: insight from first-principles calculations.

    Science.gov (United States)

    Cheng, Kai; Han, Nannan; Su, Yan; Zhang, Junfeng; Zhao, Jijun

    2017-02-06

    Anode materials play an important role in determining the performance of lithium ion batteries. In experiment, graphene (GR)/metal oxide (MO) composites possess excellent electrochemical properties and are promising anode materials. Here we perform density functional theory calculations to explore the interfacial interaction between GR and MO. Our result reveals generally weak physical interactions between GR and several MOs (including Cu2O, NiO). The Schottky barrier height (SBH) in these metal/semiconductor heterostructures are computed using the macroscopically averaged electrostatic potential method, and the role of interfacial dipole is discussed. The calculated SBHs below 1 eV suggest low contact resistance; thus these GR/MO composites are favorable anode materials for better lithium ion batteries.

  5. An approach to incorporate the detonation shock dynamics into the calculation of explosive acceleration of metals

    International Nuclear Information System (INIS)

    Li Qingzhong; Sun Chengwei; Zhao Feng; Gao Wen; Wen Shanggang; Liu Wenhan

    1999-11-01

    The generalized geometrical optics model for the detonation shock dynamics (DSD) has been incorporated into the two dimensional hydro-code WSU to form a combination code ADW for numerical simulation of explosive acceleration of metals. An analytical treatment of the coupling conditions at the nodes just behind the detonation front is proposed. The experiments on two kinds of explosive-flyer assemblies with different length/diameter ratio were carried out to verify the ADW calculations, where the tested explosive was HMX or TATB based. It is found that the combination of DSD and hydro-code can improve the calculation precision, and has advantages in larger meshes and less CPU time

  6. Calculations of resistivity and superconducting T/sub c/ in transition metals

    International Nuclear Information System (INIS)

    Allen, P.B.; Beaulac, T.P.; Khan, F.S.; Butler, W.H.; Pinski, F.J.; Swihart, J.C.

    1985-01-01

    A survey is given of various electron-phonon effects which have been calculated for the metals Nb, Mo, Ta, Pd, and Cu. These effects include the mass enhancement λ, superconducting T/sub c/, electrical and thermal resistivity, Hall coefficient, magnetoresistance, and the successfully tested predictions of linewidths γ 0 of phonons. The calculations use local density approximations (LDA) energy bands, experimental phonons, and the rigid muffin tin (RMT) approximation. Mesh size noise is less than 1% and the Bloch-Boltzmann integral equation has been solved to unprecedented accuracy

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

    International Nuclear Information System (INIS)

    Fu Baoqin; Liu Wei; Li Zhilin

    2009-01-01

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

  8. A virtual sinogram method to reduce dental metallic implant artefacts in computed tomography-based attenuation correction for PET

    NARCIS (Netherlands)

    Abdoli, Mehrsima; Ay, Mohammad Reza; Ahmadian, Alireza; Zaidi, Habib

    Objective Attenuation correction of PET data requires accurate determination of the attenuation map (mu map), which represents the spatial distribution of linear attenuation coefficients of different tissues at 511 keV. The presence of high-density metallic dental filling material in head and neck

  9. SU-F-T-452: Influence of Dose Calculation Algorithm and Heterogeneity Correction On Risk Categorization of Patients with Cardiac Implanted Electronic Devices Undergoing Radiotherapy

    Energy Technology Data Exchange (ETDEWEB)

    Iwai, P; Lins, L Nadler [AC Camargo Cancer Center, Sao Paulo (Brazil)

    2016-06-15

    Purpose: There is a lack of studies with significant cohort data about patients using pacemaker (PM), implanted cardioverter defibrillator (ICD) or cardiac resynchronization therapy (CRT) device undergoing radiotherapy. There is no literature comparing the cumulative doses delivered to those cardiac implanted electronic devices (CIED) calculated by different algorithms neither studies comparing doses with heterogeneity correction or not. The aim of this study was to evaluate the influence of the algorithms Pencil Beam Convolution (PBC), Analytical Anisotropic Algorithm (AAA) and Acuros XB (AXB) as well as heterogeneity correction on risk categorization of patients. Methods: A retrospective analysis of 19 3DCRT or IMRT plans of 17 patients was conducted, calculating the dose delivered to CIED using three different calculation algorithms. Doses were evaluated with and without heterogeneity correction for comparison. Risk categorization of the patients was based on their CIED dependency and cumulative dose in the devices. Results: Total estimated doses at CIED calculated by AAA or AXB were higher than those calculated by PBC in 56% of the cases. In average, the doses at CIED calculated by AAA and AXB were higher than those calculated by PBC (29% and 4% higher, respectively). The maximum difference of doses calculated by each algorithm was about 1 Gy, either using heterogeneity correction or not. Values of maximum dose calculated with heterogeneity correction showed that dose at CIED was at least equal or higher in 84% of the cases with PBC, 77% with AAA and 67% with AXB than dose obtained with no heterogeneity correction. Conclusion: The dose calculation algorithm and heterogeneity correction did not change the risk categorization. Since higher estimated doses delivered to CIED do not compromise treatment precautions to be taken, it’s recommend that the most sophisticated algorithm available should be used to predict dose at the CIED using heterogeneity correction.

  10. SU-F-T-452: Influence of Dose Calculation Algorithm and Heterogeneity Correction On Risk Categorization of Patients with Cardiac Implanted Electronic Devices Undergoing Radiotherapy

    International Nuclear Information System (INIS)

    Iwai, P; Lins, L Nadler

    2016-01-01

    Purpose: There is a lack of studies with significant cohort data about patients using pacemaker (PM), implanted cardioverter defibrillator (ICD) or cardiac resynchronization therapy (CRT) device undergoing radiotherapy. There is no literature comparing the cumulative doses delivered to those cardiac implanted electronic devices (CIED) calculated by different algorithms neither studies comparing doses with heterogeneity correction or not. The aim of this study was to evaluate the influence of the algorithms Pencil Beam Convolution (PBC), Analytical Anisotropic Algorithm (AAA) and Acuros XB (AXB) as well as heterogeneity correction on risk categorization of patients. Methods: A retrospective analysis of 19 3DCRT or IMRT plans of 17 patients was conducted, calculating the dose delivered to CIED using three different calculation algorithms. Doses were evaluated with and without heterogeneity correction for comparison. Risk categorization of the patients was based on their CIED dependency and cumulative dose in the devices. Results: Total estimated doses at CIED calculated by AAA or AXB were higher than those calculated by PBC in 56% of the cases. In average, the doses at CIED calculated by AAA and AXB were higher than those calculated by PBC (29% and 4% higher, respectively). The maximum difference of doses calculated by each algorithm was about 1 Gy, either using heterogeneity correction or not. Values of maximum dose calculated with heterogeneity correction showed that dose at CIED was at least equal or higher in 84% of the cases with PBC, 77% with AAA and 67% with AXB than dose obtained with no heterogeneity correction. Conclusion: The dose calculation algorithm and heterogeneity correction did not change the risk categorization. Since higher estimated doses delivered to CIED do not compromise treatment precautions to be taken, it’s recommend that the most sophisticated algorithm available should be used to predict dose at the CIED using heterogeneity correction.

  11. The effect of metal artefact reduction on CT-based attenuation correction for PET imaging in the vicinity of metallic hip implants: a phantom study.

    Science.gov (United States)

    Harnish, Roy; Prevrhal, Sven; Alavi, Abass; Zaidi, Habib; Lang, Thomas F

    2014-07-01

    To determine if metal artefact reduction (MAR) combined with a priori knowledge of prosthesis material composition can be applied to obtain CT-based attenuation maps with sufficient accuracy for quantitative assessment of (18)F-fluorodeoxyglucose uptake in lesions near metallic prostheses. A custom hip prosthesis phantom with a lesion-sized cavity filled with 0.2 ml (18)F-FDG solution having an activity of 3.367 MBq adjacent to a prosthesis bore was imaged twice with a chrome-cobalt steel hip prosthesis and a plastic replica, respectively. Scanning was performed on a clinical hybrid PET/CT system equipped with an additional external (137)Cs transmission source. PET emission images were reconstructed from both phantom configurations with CT-based attenuation correction (CTAC) and with CT-based attenuation correction using MAR (MARCTAC). To compare results with the attenuation-correction method extant prior to the advent of PET/CT, we also carried out attenuation correction with (137)Cs transmission-based attenuation correction (TXAC). CTAC and MARCTAC images were scaled to attenuation coefficients at 511 keV using a trilinear function that mapped the highest CT values to the prosthesis alloy attenuation coefficient. Accuracy and spatial distribution of the lesion activity was compared between the three reconstruction schemes. Compared to the reference activity of 3.37 MBq, the estimated activity quantified from the PET image corrected by TXAC was 3.41 MBq. The activity estimated from PET images corrected by MARCTAC was similar in accuracy at 3.32 MBq. CTAC corrected PET images resulted in nearly 40 % overestimation of lesion activity at 4.70 MBq. Comparison of PET images obtained with the plastic and metal prostheses in place showed that CTAC resulted in a marked distortion of the (18)F-FDG distribution within the lesion, whereas application of MARCTAC and TXAC resulted in lesion distributions similar to those observed with the plastic replica. MAR combined

  12. Calculation of electromagnetic force in electromagnetic forming process of metal sheet

    International Nuclear Information System (INIS)

    Xu Da; Liu Xuesong; Fang Kun; Fang Hongyuan

    2010-01-01

    Electromagnetic forming (EMF) is a forming process that relies on the inductive electromagnetic force to deform metallic workpiece at high speed. Calculation of the electromagnetic force is essential to understand the EMF process. However, accurate calculation requires complex numerical solution, in which the coupling between the electromagnetic process and the deformation of workpiece needs be considered. In this paper, an appropriate formula has been developed to calculate the electromagnetic force in metal work-piece in the sheet EMF process. The effects of the geometric size of coil, the material properties, and the parameters of discharge circuit on electromagnetic force are taken into consideration. Through the formula, the electromagnetic force at different time and in different positions of the workpiece can be predicted. The calculated electromagnetic force and magnetic field are in good agreement with the numerical and experimental results. The accurate prediction of the electromagnetic force provides an insight into the physical process of the EMF and a powerful tool to design optimum EMF systems.

  13. SU-E-T-329: Dosimetric Impact of Implementing Metal Artifact Reduction Methods and Metal Energy Deposition Kernels for Photon Dose Calculations

    International Nuclear Information System (INIS)

    Huang, J; Followill, D; Howell, R; Liu, X; Mirkovic, D; Stingo, F; Kry, S

    2015-01-01

    Purpose: To investigate two strategies for reducing dose calculation errors near metal implants: use of CT metal artifact reduction methods and implementation of metal-based energy deposition kernels in the convolution/superposition (C/S) method. Methods: Radiochromic film was used to measure the dose upstream and downstream of titanium and Cerrobend implants. To assess the dosimetric impact of metal artifact reduction methods, dose calculations were performed using baseline, uncorrected images and metal artifact reduction Methods: Philips O-MAR, GE’s monochromatic gemstone spectral imaging (GSI) using dual-energy CT, and GSI imaging with metal artifact reduction software applied (MARs).To assess the impact of metal kernels, titanium and silver kernels were implemented into a commercial collapsed cone C/S algorithm. Results: The CT artifact reduction methods were more successful for titanium than Cerrobend. Interestingly, for beams traversing the metal implant, we found that errors in the dimensions of the metal in the CT images were more important for dose calculation accuracy than reduction of imaging artifacts. The MARs algorithm caused a distortion in the shape of the titanium implant that substantially worsened the calculation accuracy. In comparison to water kernel dose calculations, metal kernels resulted in better modeling of the increased backscatter dose at the upstream interface but decreased accuracy directly downstream of the metal. We also found that the success of metal kernels was dependent on dose grid size, with smaller calculation voxels giving better accuracy. Conclusion: Our study yielded mixed results, with neither the metal artifact reduction methods nor the metal kernels being globally effective at improving dose calculation accuracy. However, some successes were observed. The MARs algorithm decreased errors downstream of Cerrobend by a factor of two, and metal kernels resulted in more accurate backscatter dose upstream of metals. Thus

  14. Calculation of elastic constants of BCC transition metals: tight-binding recursion method

    International Nuclear Information System (INIS)

    Masuda, K.; Hamada, N.; Terakura, K.

    1984-01-01

    The elastic constants of BCC transition metals (Fe, Nb, Mo and W) are calculated by using the tight-binding d band and the Born-Mayer repulsive potential. Introducing a small distortion characteristic to C 44 (or C') elastic deformation and calculating the energy change up to second order in the atomic displacement, the shear elastic constants C 44 and C' are determined. The elastic constants C 11 and C 12 are then calculated by using the relations B=1/3(C 11 + 2C 12 ) and C'=1/2(C 11 -C 12 ), where B is the bulk modulus. In general, the agreement between the present results and the experimental values is satisfactory. The characteristic elasticity behaviour, i.e. the strong Nsub(d) (number of d electrons) dependence of the observed anisotropy factor A=C 44 /C', will also be discussed. (author)

  15. Evaluation of dose calculation algorithms using the treatment planning system Xi O with tissue heterogeneity correction turned on

    International Nuclear Information System (INIS)

    Fairbanks, Leandro R.; Barbi, Gustavo L.; Silva, Wiliam T.; Reis, Eduardo G.F.; Borges, Leandro F.; Bertucci, Edenyse C.; Maciel, Marina F.; Amaral, Leonardo L.

    2011-01-01

    Since the cross-section for various radiation interactions is dependent upon tissue material, the presence of heterogeneities affects the final dose delivered. This paper aims to analyze how different treatment planning algorithms (Fast Fourier Transform, Convolution, Superposition, Fast Superposition and Clarkson) work when heterogeneity corrections are used. To that end, a farmer-type ionization chamber was positioned reproducibly (during the time of CT as well as irradiation) inside several phantoms made of aluminum, bone, cork and solid water slabs. The percent difference between the dose measured and calculated by the various algorithms was less than 5%.The convolution method shows better results for high density materials (difference ∼1 %), whereas the Superposition algorithm is more accurate for low densities (around 1,1%). (author)

  16. Nitrogen injection in stagnant liquid metal. Eulerian-Eulerian and VOF calculations by fluent

    International Nuclear Information System (INIS)

    Pena, A.; Esteban, G.A.

    2004-01-01

    High power spallation sources are devices that can be very useful in different fields, as medicine, material science, and also in the Accelerator Driven Systems (ADS). This devices use Heavy Liquid Metals (HLM) as the spallation target. Furthermore, HLM are thought to be the coolant of those big energy sources produced by the process. Fast breeder reactors, advanced nuclear reactors, as well as the future designs of fusion reactors, also consider HLM as targets or coolants. Gas injection in liquid metal flows allows the enhancement of this coolant circulation. The difference in densities between the gas and the liquid metal is a big challenge for the multiphase models implemented in the Computational Fluid Dynamics (CFD) codes. Also the changing shape of the bubbles involves extra difficulties in the calculations. A N 2 flow in stagnant Lead-Bismuth eutectic (Pb-Bi), experiment available at Forschungszentrum Rossendorf e.V (FZR) in Germany, was used in one of the work-packages of the ASCHLIM project (EU contract number FIKW-CT-2001-80121). In this paper, calculations made by the UPV/EHU (University of the Basque Country) show measuring data compared with numerical results using the CFD (Computational Fluid Dynamics) code FLUENT and two multiphase models: the Eulerian-Eulerian and the Volume of Fluid (VOF). The interpretation of the experimental resulting velocities was difficult, because some parameters were not known, bubble trajectory and bubble shape, for example, as direct optical methods cannot be used, like it is done with water experiments. (author)

  17. Calculation of forces acting on an impurity in a metal subjected to a temperature gradient

    International Nuclear Information System (INIS)

    Gerl, M.

    1966-01-01

    In a metal subject to a temperature gradient, an impurity is submitted to both an electrostatic force due to the thermoelectric field and a force due to the scattering of electrons and phonons by this point defect. The scattering of the electrons is treated using a semi-classical approach and a quantum mechanical method. The numerical computation for several impurities in Cu, Ag, and Au requires the knowledge of the resistivity cross-section. and of the thermoelectric power of the impurity in the metal. A tentative estimation of the force due to the phonon-scattering is given for the self-diffusion in Cu. However, the approximations of this calculation do not allow a good comparison with the force due to the electrons. (author) [fr

  18. Some calculated contributions to the electric field gradient in nontransition metals

    International Nuclear Information System (INIS)

    Lodge, K.W.

    1978-01-01

    The electric field gradient (EFG) at a nucleus in the metals Be, Mg, Zn, Cd, In and Ga (both alpha and beta forms) has been calculated. Model potential theory has been used to represent the conduction electron distribution external to the ion core at whose nucleus the EFG is calculated. For the metals Be and Mg the local conduction electron effects have been obtained by orthogonalising the model wavefunctions to the occupied core states. The effect of the nuclear electric quadrupole moment (EQM) perturbing the conduction electrons has also been considered and the effect of self-consistently obtaining conduction electron and distorted core electron states has been discussed. The conduction electrons external to the core are found to produce an EFG which partly screens the ionic contribution. A large contribution is obtained from the orthogonalisation terms, substantially improving the agreement with experiment for Mg. The effect of including the nuclear EQM perturbation of the conduction electrons is found to be of the order of 10% of the calculated total EFG for Be and Mg. (author)

  19. First Industrial Tests of a Drum Monitor Matrix Correction for the Fissile Mass Measurement in Large Volume Historic Metallic Residues with the Differential Die-away Technique

    Energy Technology Data Exchange (ETDEWEB)

    Antoni, R.; Passard, C.; Perot, B.; Batifol, M.; Vandamme, J.C. [CEA, DEN, Cadarache, Nuclear Measurement Laboratory, F-13108 St Paul-lez-Durance, (France); Grassi, G. [AREVA NC, 1 place Jean-Millier, 92084 Paris-La-Defense cedex (France)

    2015-07-01

    The fissile mass in radioactive waste drums filled with compacted metallic residues (spent fuel hulls and nozzles) produced at AREVA La Hague reprocessing plant is measured by neutron interrogation with the Differential Die-away measurement Technique (DDT. In the next years, old hulls and nozzles mixed with Ion-Exchange Resins will be measured. The ion-exchange resins increase neutron moderation in the matrix, compared to the waste measured in the current process. In this context, the Nuclear Measurement Laboratory (NML) of CEA Cadarache has studied a matrix effect correction method, based on a drum monitor ({sup 3}He proportional counter inside the measurement cavity). A previous study performed with the NML R and D measurement cell PROMETHEE 6 has shown the feasibility of method, and the capability of MCNP simulations to correctly reproduce experimental data and to assess the performances of the proposed correction. A next step of the study has focused on the performance assessment of the method on the industrial station using numerical simulation. A correlation between the prompt calibration coefficient of the {sup 239}Pu signal and the drum monitor signal was established using the MCNPX computer code and a fractional factorial experimental design composed of matrix parameters representative of the variation range of historical waste. Calculations have showed that the method allows the assay of the fissile mass with an uncertainty within a factor of 2, while the matrix effect without correction ranges on 2 decades. In this paper, we present and discuss the first experimental tests on the industrial ACC measurement system. A calculation vs. experiment benchmark has been achieved by performing dedicated calibration measurement with a representative drum and {sup 235}U samples. The preliminary comparison between calculation and experiment shows a satisfactory agreement for the drum monitor. The final objective of this work is to confirm the reliability of the

  20. First Industrial Tests of a Drum Monitor Matrix Correction for the Fissile Mass Measurement in Large Volume Historic Metallic Residues with the Differential Die-away Technique

    International Nuclear Information System (INIS)

    Antoni, R.; Passard, C.; Perot, B.; Batifol, M.; Vandamme, J.C.; Grassi, G.

    2015-01-01

    The fissile mass in radioactive waste drums filled with compacted metallic residues (spent fuel hulls and nozzles) produced at AREVA La Hague reprocessing plant is measured by neutron interrogation with the Differential Die-away measurement Technique (DDT. In the next years, old hulls and nozzles mixed with Ion-Exchange Resins will be measured. The ion-exchange resins increase neutron moderation in the matrix, compared to the waste measured in the current process. In this context, the Nuclear Measurement Laboratory (NML) of CEA Cadarache has studied a matrix effect correction method, based on a drum monitor ( 3 He proportional counter inside the measurement cavity). A previous study performed with the NML R and D measurement cell PROMETHEE 6 has shown the feasibility of method, and the capability of MCNP simulations to correctly reproduce experimental data and to assess the performances of the proposed correction. A next step of the study has focused on the performance assessment of the method on the industrial station using numerical simulation. A correlation between the prompt calibration coefficient of the 239 Pu signal and the drum monitor signal was established using the MCNPX computer code and a fractional factorial experimental design composed of matrix parameters representative of the variation range of historical waste. Calculations have showed that the method allows the assay of the fissile mass with an uncertainty within a factor of 2, while the matrix effect without correction ranges on 2 decades. In this paper, we present and discuss the first experimental tests on the industrial ACC measurement system. A calculation vs. experiment benchmark has been achieved by performing dedicated calibration measurement with a representative drum and 235 U samples. The preliminary comparison between calculation and experiment shows a satisfactory agreement for the drum monitor. The final objective of this work is to confirm the reliability of the modeling approach

  1. Effects of surface stability on the morphological transformation of metals and metal oxides as investigated by first-principles calculations.

    Science.gov (United States)

    Andrés, Juan; Gracia, Lourdes; Gouveia, Amanda Fernandes; Ferrer, Mateus Meneghetti; Longo, Elson

    2015-10-09

    Morphology is a key property of materials. Owing to their precise structure and morphology, crystals and nanocrystals provide excellent model systems for joint experimental and theoretical investigations into surface-related properties. Faceted polyhedral crystals and nanocrystals expose well-defined crystallographic planes depending on the synthesis method, which allow for thoughtful investigations into structure-reactivity relationships under practical conditions. This feature article introduces recent work, based on the combined use of experimental findings and first-principles calculations, to provide deeper knowledge of the electronic, structural, and energetic properties controlling the morphology and the transformation mechanisms of different metals and metal oxides: Ag, anatase TiO2, BaZrO3, and α-Ag2WO4. According to the Wulff theorem, the equilibrium shapes of these systems are obtained from the values of their respective surface energies. These investigations are useful to gain further understanding of how to achieve morphological control of complex three-dimensional crystals by tuning the ratio of the surface energy values of the different facets. This strategy allows the prediction of possible morphologies for a crystal and/or nanocrystal by controlling the relative values of surface energies.

  2. TRAFIC, a computer program for calculating the release of metallic fission products from an HTGR core

    International Nuclear Information System (INIS)

    Smith, P.D.

    1978-02-01

    A special purpose computer program, TRAFIC, is presented for calculating the release of metallic fission products from an HTGR core. The program is based upon Fick's law of diffusion for radioactive species. One-dimensional transient diffusion calculations are performed for the coated fuel particles and for the structural graphite web. A quasi steady-state calculation is performed for the fuel rod matrix material. The model accounts for nonlinear adsorption behavior in the fuel rod gap and on the coolant hole boundary. The TRAFIC program is designed to operate in a core survey mode; that is, it performs many repetitive calculations for a large number of spatial locations in the core. This is necessary in order to obtain an accurate volume integrated release. For this reason the program has been designed with calculational efficiency as one of its main objectives. A highly efficient numerical method is used in the solution. The method makes use of the Duhamel superposition principle to eliminate interior spatial solutions from consideration. Linear response functions relating the concentrations and mass fluxes on the boundaries of a homogeneous region are derived. Multiple regions are numerically coupled through interface conditions. Algebraic elimination is used to reduce the equations as far as possible. The problem reduces to two nonlinear equations in two unknowns, which are solved using a Newton Raphson technique

  3. [Calculation of environmental dredging depth of heavy sediments in Zhushan Bay of Taihu Lake metal polluted].

    Science.gov (United States)

    Jiang, Xia; Wang, Wen-Wen; Wang, Shu-Hang; Jin, Xiang-Can

    2012-04-01

    Horizontal distribution of heavy metals in surface sediments of Zhushan Bay was investigated, and core sediment samples were collected in the representative area. Core sediments were divided into oxide layer (A), polluted layer (B), upper polluted transition layer(C1), lower polluted transition layer(C2) and normal mud layer(D) from top to bottom. The change of total contents of Cr, Ni, Cu, Zn, As, Cd, Hg, Pb and contents of biological available Cr, Ni, Cu, Zn, As, Cd, Pb with depths were analyzed. Ecological risk assessment of heavy metals in sediments was done by potential ecological risk index method. At last, environmental dredging depth was calculated. The results shows that the contents of Cr, Ni, Cu, Zn, As, Cd, Hg, Pb are 30.56-216.58, 24.07-59.95, 16.71-140.30, 84.31-193.43, 3.39-22.30, 0.37-1.59, 0.00-0.80 and 9.67-99.35 mg x kg(-1), respectively. The average concentrations of Cr, Ni, Cu, Zn, As, Cd, Hg, Pb are 79.74, 37.74, 44.83, 122.39, 10.39, 0.77, 0.14 and 40.08 mg x kg(-1), respectively. Heavy metals in the surface sediments of Zhushan Bay mainly distribute in the west bank and the estuaries of Taige canal, Yincun Port, and Huanshan River,and Cd pollution is relatively serious. There is an accumulative effect of heavy metals in Zhushan Bay, and the contents of biological available metals decrease with depths. Ecological risk grades of Cd in layer A and B are high, and the comprehensive potential ecological risk grades of each layer are in middle or low. The environmental dredging layers are A and B, and the average dredging depth is 0.39 m.

  4. Many-body calculation of the coincidence L3 photoelectron spectroscopy main line of Ni metal

    International Nuclear Information System (INIS)

    Ohno, Masahide

    2008-01-01

    The partial singles L 3 photoelectron spectroscopy (PES) main line of Ni metal correlated with Auger electrons emitted by the localized L 3 -VV Auger decay is calculated by a many-body theory. The partial singles L 3 PES main line of Ni metal almost coincides in both line shape and peak kinetic energy (KE) with the singles one. The former main line peak shows a KE shift of only 0.01 eV toward the lower KE and a very small asymmetric line shape change compared to the singles one. The asymmetric line shape change and the peak KE shift of the partial singles L 3 main line are very small. However, they are due to the variation with photoelectron KE in the branching ratio of the partial Auger decay width in the partial singles L 3 PES main line by the photoelectron KE dependent imaginary part of the shakeup self-energy. The L 3 PES main line of Ni metal measured in coincidence with the L 3 -VV ( 1 G) Auger electron spectroscopy (AES) main line peak is the partial singles one modulated by a spectral function R a of a fixed energy Auger electron analyzer so that it should show only a symmetric line narrowing by R a compared to the singles one. The L 3 PES main line peak of Ni metal measured in coincidence with the delocalized band-like L 3 -VV AES peak or not completely split-off (or not completely localized) L 3 -VV ( 3 F) AES peak, will show an asymmetric line narrowing and a KE shift compared to the singles one. Thus, the L 3 PES main line of Ni metal in coincidence with various parts of the L 3 -VV AES spectrum depends on which part of the L 3 -VV AES spectrum a fixed energy Auger electron analyzer is set. The experimental verification is in need

  5. Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.

    Science.gov (United States)

    Khvostichenko, Daria; Choi, Andrew; Boulatov, Roman

    2008-04-24

    We investigated the effect of several computational variables, including the choice of the basis set, application of symmetry constraints, and zero-point energy (ZPE) corrections, on the structural parameters and predicted ground electronic state of model 5-coordinate hemes (iron(II) porphines axially coordinated by a single imidazole or 2-methylimidazole). We studied the performance of B3LYP and B3PW91 with eight Pople-style basis sets (up to 6-311+G*) and B97-1, OLYP, and TPSS functionals with 6-31G and 6-31G* basis sets. Only hybrid functionals B3LYP, B3PW91, and B97-1 reproduced the quintet ground state of the model hemes. With a given functional, the choice of the basis set caused up to 2.7 kcal/mol variation of the quintet-triplet electronic energy gap (DeltaEel), in several cases, resulting in the inversion of the sign of DeltaEel. Single-point energy calculations with triple-zeta basis sets of the Pople (up to 6-311G++(2d,2p)), Ahlrichs (TZVP and TZVPP), and Dunning (cc-pVTZ) families showed the same trend. The zero-point energy of the quintet state was approximately 1 kcal/mol lower than that of the triplet, and accounting for ZPE corrections was crucial for establishing the ground state if the electronic energy of the triplet state was approximately 1 kcal/mol less than that of the quintet. Within a given model chemistry, effects of symmetry constraints and of a "tense" structure of the iron porphine fragment coordinated to 2-methylimidazole on DeltaEel were limited to 0.3 kcal/mol. For both model hemes the best agreement with crystallographic structural data was achieved with small 6-31G and 6-31G* basis sets. Deviation of the computed frequency of the Fe-Im stretching mode from the experimental value with the basis set decreased in the order: nonaugmented basis sets, basis sets with polarization functions, and basis sets with polarization and diffuse functions. Contraction of Pople-style basis sets (double-zeta or triple-zeta) affected the results

  6. Calculation of the flux attenuation and multiple scattering correction factors in time of flight technique for double differential cross section measurements

    International Nuclear Information System (INIS)

    Martin, G.; Coca, M.; Capote, R.

    1996-01-01

    Using Monte Carlo method technique , a computer code which simulates the time of flight experiment to measure double differential cross section was developed. The correction factor for flux attenuation and multiple scattering, that make a deformation to the measured spectrum, were calculated. The energy dependence of the correction factor was determined and a comparison with other works is shown. Calculations for Fe 56 at two different scattering angles were made. We also reproduce the experiment performed at the Nuclear Analysis Laboratory for C 12 at 25 celsius degree and the calculated correction factor for the is measured is shown. We found a linear relation between the scatter size and the correction factor for flux attenuation

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

    DEFF Research Database (Denmark)

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

    2015-01-01

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

  8. Effects of van der Waals density functional corrections on trends in furfural adsorption and hydrogenation on close-packed transition metal surfaces

    Science.gov (United States)

    Liu, Bin; Cheng, Lei; Curtiss, Larry; Greeley, Jeffrey

    2014-04-01

    The hydrogenation of furfural to furfuryl alcohol on Pd(111), Cu(111) and Pt(111) is studied with both standard Density Functional Theory (DFT)-GGA functionals and with van der Waals-corrected density functionals. VdW-DF functionals, including optPBE, optB88, optB86b, and Grimme's method, are used to optimize the adsorption configurations of furfural, furfuryl alcohol, and related intermediates resulting from hydrogenation of furfural, and the results are compared to corresponding values determined with GGA functionals, including PW91 and PBE. On Pd(111) and Pt(111), the adsorption geometries of the intermediates are not noticeably different between the two classes of functionals, while on Cu(111), modest changes are seen in both the perpendicular distance and the orientation of the aromatic ring with respect to the planar surface. In general, the binding energies increase substantially in magnitude as a result of van der Waals contributions on all metals. In contrast, however, dispersion effects on the kinetics of hydrogenation are relatively small. It is found that activation barriers are not significantly affected by the inclusion of dispersion effects, and a Brønsted-Evans-Polanyi relationship developed solely from PW91 calculations on Pd(111) is capable of describing corresponding results on Cu(111) and Pt(111), even when the dispersion effects are included. Finally, the reaction energies and barriers derived from the dispersion-corrected and pure GGA calculations are used to plot simple potential energy profiles for furfural hydrogenation to furfuryl alcohol on the three considered metals, and an approximately constant downshift of the energetics due to the dispersion corrections is observed.

  9. Evaluation of a prototype correction algorithm to reduce metal artefacts in flat detector computed tomography of scaphoid fixation screws.

    Science.gov (United States)

    Filli, Lukas; Marcon, Magda; Scholz, Bernhard; Calcagni, Maurizio; Finkenstädt, Tim; Andreisek, Gustav; Guggenberger, Roman

    2014-12-01

    The aim of this study was to evaluate a prototype correction algorithm to reduce metal artefacts in flat detector computed tomography (FDCT) of scaphoid fixation screws. FDCT has gained interest in imaging small anatomic structures of the appendicular skeleton. Angiographic C-arm systems with flat detectors allow fluoroscopy and FDCT imaging in a one-stop procedure emphasizing their role as an ideal intraoperative imaging tool. However, FDCT imaging can be significantly impaired by artefacts induced by fixation screws. Following ethical board approval, commercially available scaphoid fixation screws were inserted into six cadaveric specimens in order to fix artificially induced scaphoid fractures. FDCT images corrected with the algorithm were compared to uncorrected images both quantitatively and qualitatively by two independent radiologists in terms of artefacts, screw contour, fracture line visibility, bone visibility, and soft tissue definition. Normal distribution of variables was evaluated using the Kolmogorov-Smirnov test. In case of normal distribution, quantitative variables were compared using paired Student's t tests. The Wilcoxon signed-rank test was used for quantitative variables without normal distribution and all qualitative variables. A p value of < 0.05 was considered to indicate statistically significant differences. Metal artefacts were significantly reduced by the correction algorithm (p < 0.001), and the fracture line was more clearly defined (p < 0.01). The inter-observer reliability was "almost perfect" (intra-class correlation coefficient 0.85, p < 0.001). The prototype correction algorithm in FDCT for metal artefacts induced by scaphoid fixation screws may facilitate intra- and postoperative follow-up imaging. Flat detector computed tomography (FDCT) is a helpful imaging tool for scaphoid fixation. The correction algorithm significantly reduces artefacts in FDCT induced by scaphoid fixation screws. This may facilitate intra

  10. Influence of OSEM and segmented attenuation correction in the calculation of standardised uptake values for [18F]FDG PET

    International Nuclear Information System (INIS)

    Visvikis, D.; Costa, D.C.; Bomanji, J.; Gacinovic, S.; Ell, P.J.; Cheze-LeRest, C.

    2001-01-01

    Standardised Uptake Values (SUVs) are widely used in positron emission tomography (PET) as a semi-quantitative index of fluorine-18 labelled fluorodeoxyglucose uptake. The objective of this study was to investigate any bias introduced in the calculation of SUVs as a result of employing ordered subsets-expectation maximisation (OSEM) image reconstruction and segmented attenuation correction (SAC). Variable emission and transmission time durations were investigated. Both a phantom and a clinical evaluation of the bias were carried out. The software implemented in the GE Advance PET scanner was used. Phantom studies simulating tumour imaging conditions were performed. Since a variable count rate may influence the results obtained using OSEM, similar acquisitions were performed at total count rates of 34 kcps and 12 kcps. Clinical data consisted of 100 patient studies. Emission datasets of 5 and 15 min duration were combined with 15-, 3-, 2- and 1-min transmission datasets for the reconstruction of both phantom and patient studies. Two SUVs were estimated using the average (SUV avg ) and the maximum (SUV max ) count density from regions of interest placed well inside structures of interest. The percentage bias of these SUVs compared with the values obtained using a reference image was calculated. The reference image was considered to be the one produced by filtered backprojection (FBP) image reconstruction with measured attenuation correction using the 15-min emission and transmission datasets for each phantom and patient study. A bias of 5%-20% was found for the SUV avg and SUV max in the case of FBP with SAC using variable transmission times. In the case of OSEM with SAC, the bias increased to 10%-30%. An overall increase of 5%-10% was observed with the use of SUV max . The 5-min emission dataset led to an increase in the bias of 25%-100%, with the larger increase recorded for the SUV max . The results suggest that OSEM and SAC with 3 and 2 min transmission may be

  11. Viscosity measurements on metal melts at high pressure and viscosity calculations for the earth's core

    International Nuclear Information System (INIS)

    Mineev, Vladimir N; Funtikov, Aleksandr I

    2004-01-01

    A review is given of experimental and calculated data on the viscosity of iron-based melts on the melting curve. The interest in these data originates in the division of opinion on whether viscosity increases rather moderately or considerably in the high-pressure range. This disagreement is especially pronounced in the interpretation of the values of molten iron and its compounds in the environment of the earth's outer core. The conclusion on a substantial rise in viscosity mostly follows from the universal law, proposed by Brazhkin and Lyapin [1], of viscosity changing along the metal melting curve in the high-pressure range. The review analyzes available experimental and computational data, including the most recent ones. Data on viscosity of metals under shock wave compression in the megabar pressure range are also discussed. It is shown that data on viscosity of metal melts point to a small increase of viscosity on the melting curve. Specifics are discussed of the phase diagram of iron made more complex by the presence of several phase transitions and by the uncertainty in the position of the melting curve in the high-pressure range. Inaccuracies that arise in extrapolating the results of viscosity measurements to the pressure range corresponding to the earth's core environment are pointed out. (reviews of topical problems)

  12. Metal artefact reduction in MRI at both 1.5 and 3.0 T using slice encoding for metal artefact correction and view angle tilting

    Science.gov (United States)

    Reichert, M; Morelli, J N; Nittka, M; Attenberger, U; Runge, V M

    2015-01-01

    Objective: To compare metal artefact reduction in MRI at both 3.0 T and 1.5 T using different sequence strategies. Methods: Metal implants of stainless steel screw and plate within agarose phantoms and tissue specimens as well as three patients with implants were imaged at both 1.5 T and 3.0 T, using view angle tilting (VAT), slice encoding for metal artefact correction with VAT (SEMAC-VAT) and conventional sequence. Artefact reduction in agarose phantoms was quantitatively assessed by artefact volume measurements. Blinded reads were conducted in tissue specimen and human imaging, with respect to artefact size, distortion, blurring and overall image quality. Wilcoxon and Friedman tests for multiple comparisons and intraclass correlation coefficient (ICC) for interobserver agreement were performed with a significant level of p 3.0 T (p 3.0 T. Advances in knowledge: The feasibility of metal artefact reduction with SEMAC-VAT was demonstrated at 3.0-T MR. SEMAC-VAT significantly reduced metal artefacts at both 1.5 and 3.0 T. SEMAC-VAT allowed for better visualization of the tissue structures adjacent to the metal implants. SEMAC-VAT produced consistently better image quality in both tissue specimen and human imaging. PMID:25613398

  13. Cost–benefit calculation of phytoremediation technology for heavy-metal-contaminated soil

    Energy Technology Data Exchange (ETDEWEB)

    Wan, Xiaoming; Lei, Mei, E-mail: leim@igsnrr.ac.cn; Chen, Tongbin

    2016-09-01

    Heavy-metal pollution of soil is a serious issue worldwide, particularly in China. Soil remediation is one of the most difficult management issues for municipal and state agencies because of its high cost. A two-year phytoremediation project for soil contaminated with arsenic, cadmium, and lead was implemented to determine the essential parameters for soil remediation. Results showed highly efficient heavy metal removal. Costs and benefits of this project were calculated. The total cost of phytoremediation was US$75,375.2/hm{sup 2} or US$37.7/m{sup 3}, with initial capital and operational costs accounting for 46.02% and 53.98%, respectively. The costs of infrastructures (i.e., roads, bridges, and culverts) and fertilizer were the highest, mainly because of slow economic development and serious contamination. The cost of phytoremediation was lower than the reported values of other remediation technologies. Improving the mechanization level of phytoremediation and accurately predicting or preventing unforeseen situations were suggested for further cost reduction. Considering the loss caused by environmental pollution, the benefits of phytoremediation will offset the project costs in less than seven years. - Highlights: • A two-year phytoremediation project was introduced. • Costs and benefits of a phytoremediation project were calculated. • Costs of phytoremediation project can be offset by benefits in 7 years.

  14. Cost–benefit calculation of phytoremediation technology for heavy-metal-contaminated soil

    International Nuclear Information System (INIS)

    Wan, Xiaoming; Lei, Mei; Chen, Tongbin

    2016-01-01

    Heavy-metal pollution of soil is a serious issue worldwide, particularly in China. Soil remediation is one of the most difficult management issues for municipal and state agencies because of its high cost. A two-year phytoremediation project for soil contaminated with arsenic, cadmium, and lead was implemented to determine the essential parameters for soil remediation. Results showed highly efficient heavy metal removal. Costs and benefits of this project were calculated. The total cost of phytoremediation was US$75,375.2/hm"2 or US$37.7/m"3, with initial capital and operational costs accounting for 46.02% and 53.98%, respectively. The costs of infrastructures (i.e., roads, bridges, and culverts) and fertilizer were the highest, mainly because of slow economic development and serious contamination. The cost of phytoremediation was lower than the reported values of other remediation technologies. Improving the mechanization level of phytoremediation and accurately predicting or preventing unforeseen situations were suggested for further cost reduction. Considering the loss caused by environmental pollution, the benefits of phytoremediation will offset the project costs in less than seven years. - Highlights: • A two-year phytoremediation project was introduced. • Costs and benefits of a phytoremediation project were calculated. • Costs of phytoremediation project can be offset by benefits in 7 years.

  15. An approximate method for calculating electron-phonon matrix element of a disordered transition metal and relevant comments on superconductivity

    International Nuclear Information System (INIS)

    Zhang, L.

    1981-08-01

    A method based on the tight-binding approximation is developed to calculate the electron-phonon matrix element for the disordered transition metals. With the method as a basis the experimental Tsub(c) data of the amorphous transition metal superconductors are re-analysed. Some comments on the superconductivity of the disordered materials are given

  16. Manual for calculating critical loads of heavy metals for soils and surface waters; preliminary guidelines for environmental quality criteria, calculation methods and input data

    NARCIS (Netherlands)

    Vries, de W.; Bakker, D.J.

    1996-01-01

    Methodologies are described for calculating critical loads of lead, cadmium, copper, zinc, nickel, chromium and mercury for soils and surface waters. The aspects which are discussed are: selection of a computation model, determination of environmental-quality criteria for the metals, collection of

  17. Calculation of entropy of liquid metals using acoustic measurements in the framework of the rigid sphere model

    International Nuclear Information System (INIS)

    Tekuchev, V.V.; Barashkov, B.I.; Rygalov, L.N.; Dolzhikov, Yu.S.

    2001-01-01

    For the first time one obtained the polytherms of ultrasound velocity for liquid high-melting metals within wide temperature range. In terms of the rigid sphere model on the basis of the acoustic data one calculated the entropy values for 34 liquid metals at the melting point. The average discrepancy of the calculated values of entropy with the published one constitutes 8.2%. With increase of metal valency the error increases from 2.8 up to 13%. In case of francium, radium, promethium, actinium, hafnium, polonium, rhenium one obtained data for the first time [ru

  18. Evaluation of a prototype correction algorithm to reduce metal artefacts in flat detector computed tomography of scaphoid fixation screws

    Energy Technology Data Exchange (ETDEWEB)

    Filli, Lukas; Finkenstaedt, Tim; Andreisek, Gustav; Guggenberger, Roman [University Hospital of Zurich, Department of Diagnostic and Interventional Radiology, Zurich (Switzerland); Marcon, Magda [University Hospital of Zurich, Department of Diagnostic and Interventional Radiology, Zurich (Switzerland); University of Udine, Institute of Diagnostic Radiology, Department of Medical and Biological Sciences, Udine (Italy); Scholz, Bernhard [Imaging and Therapy Division, Siemens AG, Healthcare Sector, Forchheim (Germany); Calcagni, Maurizio [University Hospital of Zurich, Division of Plastic Surgery and Hand Surgery, Zurich (Switzerland)

    2014-12-15

    The aim of this study was to evaluate a prototype correction algorithm to reduce metal artefacts in flat detector computed tomography (FDCT) of scaphoid fixation screws. FDCT has gained interest in imaging small anatomic structures of the appendicular skeleton. Angiographic C-arm systems with flat detectors allow fluoroscopy and FDCT imaging in a one-stop procedure emphasizing their role as an ideal intraoperative imaging tool. However, FDCT imaging can be significantly impaired by artefacts induced by fixation screws. Following ethical board approval, commercially available scaphoid fixation screws were inserted into six cadaveric specimens in order to fix artificially induced scaphoid fractures. FDCT images corrected with the algorithm were compared to uncorrected images both quantitatively and qualitatively by two independent radiologists in terms of artefacts, screw contour, fracture line visibility, bone visibility, and soft tissue definition. Normal distribution of variables was evaluated using the Kolmogorov-Smirnov test. In case of normal distribution, quantitative variables were compared using paired Student's t tests. The Wilcoxon signed-rank test was used for quantitative variables without normal distribution and all qualitative variables. A p value of < 0.05 was considered to indicate statistically significant differences. Metal artefacts were significantly reduced by the correction algorithm (p < 0.001), and the fracture line was more clearly defined (p < 0.01). The inter-observer reliability was ''almost perfect'' (intra-class correlation coefficient 0.85, p < 0.001). The prototype correction algorithm in FDCT for metal artefacts induced by scaphoid fixation screws may facilitate intra- and postoperative follow-up imaging. (orig.)

  19. Evaluation of a prototype correction algorithm to reduce metal artefacts in flat detector computed tomography of scaphoid fixation screws

    International Nuclear Information System (INIS)

    Filli, Lukas; Finkenstaedt, Tim; Andreisek, Gustav; Guggenberger, Roman; Marcon, Magda; Scholz, Bernhard; Calcagni, Maurizio

    2014-01-01

    The aim of this study was to evaluate a prototype correction algorithm to reduce metal artefacts in flat detector computed tomography (FDCT) of scaphoid fixation screws. FDCT has gained interest in imaging small anatomic structures of the appendicular skeleton. Angiographic C-arm systems with flat detectors allow fluoroscopy and FDCT imaging in a one-stop procedure emphasizing their role as an ideal intraoperative imaging tool. However, FDCT imaging can be significantly impaired by artefacts induced by fixation screws. Following ethical board approval, commercially available scaphoid fixation screws were inserted into six cadaveric specimens in order to fix artificially induced scaphoid fractures. FDCT images corrected with the algorithm were compared to uncorrected images both quantitatively and qualitatively by two independent radiologists in terms of artefacts, screw contour, fracture line visibility, bone visibility, and soft tissue definition. Normal distribution of variables was evaluated using the Kolmogorov-Smirnov test. In case of normal distribution, quantitative variables were compared using paired Student's t tests. The Wilcoxon signed-rank test was used for quantitative variables without normal distribution and all qualitative variables. A p value of < 0.05 was considered to indicate statistically significant differences. Metal artefacts were significantly reduced by the correction algorithm (p < 0.001), and the fracture line was more clearly defined (p < 0.01). The inter-observer reliability was ''almost perfect'' (intra-class correlation coefficient 0.85, p < 0.001). The prototype correction algorithm in FDCT for metal artefacts induced by scaphoid fixation screws may facilitate intra- and postoperative follow-up imaging. (orig.)

  20. Adaptation of penelope Monte Carlo code system to the absorbed dose metrology: characterization of high energy photon beams and calculations of reference dosimeter correction factors

    International Nuclear Information System (INIS)

    Mazurier, J.

    1999-01-01

    This thesis has been performed in the framework of national reference setting-up for absorbed dose in water and high energy photon beam provided with the SATURNE-43 medical accelerator of the BNM-LPRI (acronym for National Bureau of Metrology and Primary standard laboratory of ionising radiation). The aim of this work has been to develop and validate different user codes, based on PENELOPE Monte Carlo code system, to determine the photon beam characteristics and calculate the correction factors of reference dosimeters such as Fricke dosimeters and graphite calorimeter. In the first step, the developed user codes have permitted the influence study of different components constituting the irradiation head. Variance reduction techniques have been used to reduce the calculation time. The phase space has been calculated for 6, 12 and 25 MV at the output surface level of the accelerator head, then used for calculating energy spectra and dose distributions in the reference water phantom. Results obtained have been compared with experimental measurements. The second step has been devoted to develop an user code allowing calculation correction factors associated with both BNM-LPRI's graphite and Fricke dosimeters thanks to a correlated sampling method starting with energy spectra obtained in the first step. Then the calculated correction factors have been compared with experimental and calculated results obtained with the Monte Carlo EGS4 code system. The good agreement, between experimental and calculated results, leads to validate simulations performed with the PENELOPE code system. (author)

  1. Exchange interaction in the heavy rare-earth metals calculated from energy bands

    International Nuclear Information System (INIS)

    Lindgard, P.A.; Liu, S.H.

    1973-01-01

    The exchange interaction in the ordered phases was calculated and found to be significantly influenced by the magnetic perturbation of the conduction electron states. The exchange interaction is intrinsically temperature dependent and is anisotropic. The effect explains how it is possible to have a spiral phase of Tb, although spin wave measurements show no maximum in J/sub q/ for q not equal to 0. The energy difference between the ferromagnetic and spiral phases is of correct order of magnitude to be counterbalanced by the magnetoelastic energy. The wave vector dependent matrix element is found to be similar for Gd, Tb, Dy, and Er with a narrow central conduction electron contribution and a flat region. (U.S.)

  2. Calculation of the process of vacuum drying of a metal-concrete container with spent nuclear fuel

    Science.gov (United States)

    Karyakin, Yu. E.; Lavrent'ev, S. A.; Pavlyukevich, N. V.; Pletnev, A. A.; Fedorovich, E. D.

    2012-01-01

    An algorithm and results of calculation of the process of vacuum drying of a metal-concrete container intended for long-term "dry" storage of spent nuclear fuel are presented. A calculated substantiation of the initial amount of moisture in the container is given.

  3. A Mechanistic Source Term Calculation for a Metal Fuel Sodium Fast Reactor

    Energy Technology Data Exchange (ETDEWEB)

    Grabaskas, David; Bucknor, Matthew; Jerden, James

    2017-06-26

    A mechanistic source term (MST) calculation attempts to realistically assess the transport and release of radionuclides from a reactor system to the environment during a specific accident sequence. The U.S. Nuclear Regulatory Commission (NRC) has repeatedly stated its expectation that advanced reactor vendors will utilize an MST during the U.S. reactor licensing process. As part of a project to examine possible impediments to sodium fast reactor (SFR) licensing in the U.S., an analysis was conducted regarding the current capabilities to perform an MST for a metal fuel SFR. The purpose of the project was to identify and prioritize any gaps in current computational tools, and the associated database, for the accurate assessment of an MST. The results of the study demonstrate that an SFR MST is possible with current tools and data, but several gaps exist that may lead to possibly unacceptable levels of uncertainty, depending on the goals of the MST analysis.

  4. Calculating the Carrying Capacity of Flexural Prestressed Concrete Beams with Non-Metallic Reinforcement

    Directory of Open Access Journals (Sweden)

    Mantas Atutis

    2011-04-01

    Full Text Available The article reviews moment resistance design methods of prestressed concrete beams with fibre-reinforced polymer (FRP reinforcement. FRP tendons exhibit linear elastic response to rupture without yielding and thus failure is expected to be brittle. The structural behaviour of beams prestressed with FRP tendons is different from beams with traditional steel reinforcement. Depending on the reinforcement ratio, the flexural behaviour of the beam can be divided into several groups. The numerical results show that depending on the nature of the element failure, moment resistance calculation results are different by using reviewed methods. It was found, that the use of non-metallic reinforcement in prestressed concrete structures is effective: moment capacity is about 5% higher than that of the beams with conventional steel reinforcement.Article in Lithuanian

  5. NMR shielding calculations across the periodic table: diamagnetic uranium compounds. 2. Ligand and metal NMR.

    Science.gov (United States)

    Schreckenbach, Georg

    2002-12-16

    In this and a previous article (J. Phys. Chem. A 2000, 104, 8244), the range of application for relativistic density functional theory (DFT) is extended to the calculation of nuclear magnetic resonance (NMR) shieldings and chemical shifts in diamagnetic actinide compounds. Two relativistic DFT methods are used, ZORA ("zeroth-order regular approximation") and the quasirelativistic (QR) method. In the given second paper, NMR shieldings and chemical shifts are calculated and discussed for a wide range of compounds. The molecules studied comprise uranyl complexes, [UO(2)L(n)](+/-)(q); UF(6); inorganic UF(6) derivatives, UF(6-n)Cl(n), n = 0-6; and organometallic UF(6) derivatives, UF(6-n)(OCH(3))(n), n = 0-5. Uranyl complexes include [UO(2)F(4)](2-), [UO(2)Cl(4)](2-), [UO(2)(OH)(4)](2-), [UO(2)(CO(3))(3)](4-), and [UO(2)(H(2)O)(5)](2+). For the ligand NMR, moderate (e.g., (19)F NMR chemical shifts in UF(6-n)Cl(n)) to excellent agreement [e.g., (19)F chemical shift tensor in UF(6) or (1)H NMR in UF(6-n)(OCH(3))(n)] has been found between theory and experiment. The methods have been used to calculate the experimentally unknown (235)U NMR chemical shifts. A large chemical shift range of at least 21,000 ppm has been predicted for the (235)U nucleus. ZORA spin-orbit appears to be the most accurate method for predicting actinide metal chemical shifts. Trends in the (235)U NMR chemical shifts of UF(6-n)L(n) molecules are analyzed and explained in terms of the calculated electronic structure. It is argued that the energy separation and interaction between occupied and virtual orbitals with f-character are the determining factors.

  6. First-principles calculations: The elemental transition metals and their compounds

    International Nuclear Information System (INIS)

    Watson, R.E.; Fernando, G.W.; Weinert, M.; Davenport, J.W.

    1991-01-01

    If done with sufficient care, present day a priori theory yields calculated enthalpies of formation whose agreement with experiment (when such data is available) is of the order of the experimental scatter. Comparisons will be made for the Pt-Ti systems for which such data exist and for which one crystal structure involves atomics sites of low symmetry. Two other cases will be considered for which there is no direct experimental heats data. The first of these will be the structural stabilities of the 4d elemental metals. Such structural stabilities have been an issue of contention between electronic structure theorists and those who construct phase diagrams for some twenty-five years. The second involves the energetics of forming metal adlayers and artificial multilayers. The distortion energies associated with the requirement that adlayers (or multilayers) conform to some given substrate are often the controlling factors in the fabrication of multilayer materials. This contribution is best understood by invoking a combination of elemental structural promotion energies plus elastic distortions from these structures. As will be seen, the fabrication of multilayers also involves a term not normally encountered in bulk phase diagram considerations, namely the difference in surface energies of the two multilayer constituents. 22 refs., 4 figs

  7. Cost-benefit calculation of phytoremediation technology for heavy-metal-contaminated soil.

    Science.gov (United States)

    Wan, Xiaoming; Lei, Mei; Chen, Tongbin

    2016-09-01

    Heavy-metal pollution of soil is a serious issue worldwide, particularly in China. Soil remediation is one of the most difficult management issues for municipal and state agencies because of its high cost. A two-year phytoremediation project for soil contaminated with arsenic, cadmium, and lead was implemented to determine the essential parameters for soil remediation. Results showed highly efficient heavy metal removal. Costs and benefits of this project were calculated. The total cost of phytoremediation was US$75,375.2/hm(2) or US$37.7/m(3), with initial capital and operational costs accounting for 46.02% and 53.98%, respectively. The costs of infrastructures (i.e., roads, bridges, and culverts) and fertilizer were the highest, mainly because of slow economic development and serious contamination. The cost of phytoremediation was lower than the reported values of other remediation technologies. Improving the mechanization level of phytoremediation and accurately predicting or preventing unforeseen situations were suggested for further cost reduction. Considering the loss caused by environmental pollution, the benefits of phytoremediation will offset the project costs in less than seven years. Copyright © 2015 Elsevier B.V. All rights reserved.

  8. First-principles calculations: The elemental transition metals and their compounds

    Energy Technology Data Exchange (ETDEWEB)

    Watson, R.E.; Fernando, G.W.; Weinert, M.; Davenport, J.W.

    1991-01-01

    If done with sufficient care, present day a priori theory yields calculated enthalpies of formation whose agreement with experiment (when such data is available) is of the order of the experimental scatter. Comparisons will be made for the Pt-Ti systems for which such data exist and for which one crystal structure involves atomics sites of low symmetry. Two other cases will be considered for which there is no direct experimental heats data. The first of these will be the structural stabilities of the 4d elemental metals. Such structural stabilities have been an issue of contention between electronic structure theorists and those who construct phase diagrams for some twenty-five years. The second involves the energetics of forming metal adlayers and artificial multilayers. The distortion energies associated with the requirement that adlayers (or multilayers) conform to some given substrate are often the controlling factors in the fabrication of multilayer materials. This contribution is best understood by invoking a combination of elemental structural promotion energies plus elastic distortions from these structures. As will be seen, the fabrication of multilayers also involves a term not normally encountered in bulk phase diagram considerations, namely the difference in surface energies of the two multilayer constituents. 22 refs., 4 figs.

  9. Individualized correction for maternal weight in calculating the risk of chromosomal abnormalities with first-trimester screening data.

    Science.gov (United States)

    Merz, E; Thode, C; Eiben, B; Faber, R; Hackelöer, B J; Huesgen, G; Pruggmaier, M; Wellek, S

    2011-02-01

    construction of new reference bands for the corrected biochemical values as the basis for calculating the degree of extremeness (DOE) measures to replace the more traditional MOMs. In the final and most crucial step, stratified FPRs were computed and compared over a set of intervals partitioning the whole range of maternal weight into 18 classes. For the posterior risks of both trisomy 21 and 13 / 18 computed from the weight-corrected database, the use of a cutoff value of 1:150 turned out to be an appropriate choice. For T 21, the overall FPR obtained through comparing the individual risks with this cutoff was found to be 3.51 %. The corresponding proportion of ascertained cases of trisomy 21 detected by means of the new algorithm was 86.2 %. For the trisomy 13 / 18 group, the analogous results were a FPR of 2.07 % and a detection rate (DTR) of 83.0 %, respectively. A comparison between the FPRs obtained for the 18 intervals into which the range of maternal weight had been partitioned, showed the deviation of the strata-specific from the overall FPR to be fairly small: for T 21, the FPR ranged from 2.72 to 4.86 %, and the maximum was found in the group of 87.5 - 95.0 kg. For women with a weight of more than 120 kg, the FPR was only slightly above the FPR for the total sample (3.69 as compared to 3.51 %). Similar results were obtained for the discrimination rule constructed for diagnosing T 13 / 18: here, the minimum FPR (1.17 %) was found for patients weighing more than 120 kg, whereas the maximum (2.66 %) occurred in the interval 75.0 - 77.5 kg. In this study we demonstrated that the new algorithm developed by the FMF Germany to estimate risks for fetal trisomies 21 and 13 / 18 combines very good misclassification rates with a far-reaching stability of the false-positive rate against even extreme deviations from the average maternal weight. © Georg Thieme Verlag KG Stuttgart · New York.

  10. Electronic-structure calculations of praseodymium metal by means of modified density-functional theory

    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

  11. Correction: A binary catalyst system of a cationic Ru-CNC pincer complex with an alkali metal salt for selective hydroboration of carbon dioxide.

    Science.gov (United States)

    Ng, Chee Koon; Wu, Jie; Hor, T S Andy; Luo, He-Kuan

    2016-12-22

    Correction for 'A binary catalyst system of a cationic Ru-CNC pincer complex with an alkali metal salt for selective hydroboration of carbon dioxide' by Chee Koon Ng et al., Chem. Commun., 2016, 52, 11842-11845.

  12. The role of metallic impurities in oxide semiconductors: first-principles calculations and PAC experiments

    Energy Technology Data Exchange (ETDEWEB)

    Errico, L.A.; Fabricius, G.; Renteria, M. [Departamento de Fisica, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC 67, 1900 La Plata (Argentina)

    2004-08-01

    We report an ab-initio comparative study of the electric-field-gradient tensor (EFG) and structural relaxations introduced by acceptor (Cd) and donor (Ta) impurities when they replace cations in a series of binary oxides: TiO{sub 2}, SnO{sub 2}, and In{sub 2}O{sub 3}. Calculations were performed with the Full-Potential Linearized-Augmented Plane Waves method that allows us to treat the electronic structure and the atomic relaxations in a fully self-consistent way. We considered different charge states for each impurity and studied the dependence on these charge states of the electronic properties and the structural relaxations. Our results are compared with available data coming from PAC experiments and previous calculations, allowing us to obtain a new insight on the role that metal impurities play in oxide semiconductors. It is clear from our results that simple models can not describe the measured EFGs at impurities in oxides even approximately. (copyright 2004 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  13. Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations

    International Nuclear Information System (INIS)

    Hao Xianfeng; Wu Zhijian; Xu Yuanhui; Zhou Defeng; Liu Xiaojuan; Meng Jian

    2007-01-01

    We investigate the cohesive energy, heat of formation, elastic constant and electronic band structure of transition metal diborides TMB 2 (TM = Hf, Ta, W, Re, Os and Ir, Pt) in the Pmmn space group using the ab initio pseudopotential total energy method. Our calculations indicate that there is a relationship between elastic constant and valence electron concentration (VEC): the bulk modulus and shear modulus achieve their maximum when the VEC is in the range of 6.8-7.2. In addition, trends in the elastic constant are well explained in terms of electronic band structure analysis, e.g., occupation of valence electrons in states near the Fermi level, which determines the cohesive energy and elastic properties. The maximum in bulk modulus and shear modulus is attributed to the nearly complete filling of TM d-B p bonding states without filling the antibonding states. On the basis of the observed relationship, we predict that alloying W and Re in the orthorhombic structure OsB 2 might be harder than alloying the Ir element. Indeed, the further calculations confirmed this expectation

  14. Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Hao Xianfeng [Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Wu Zhijian [Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Xu Yuanhui [School of Biological Engineering, Changchun University of Technology, Changchun 130012 (China); Zhou Defeng [School of Biological Engineering, Changchun University of Technology, Changchun 130012 (China); Liu Xiaojuan [Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Meng Jian [Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China)

    2007-05-16

    We investigate the cohesive energy, heat of formation, elastic constant and electronic band structure of transition metal diborides TMB{sub 2} (TM = Hf, Ta, W, Re, Os and Ir, Pt) in the Pmmn space group using the ab initio pseudopotential total energy method. Our calculations indicate that there is a relationship between elastic constant and valence electron concentration (VEC): the bulk modulus and shear modulus achieve their maximum when the VEC is in the range of 6.8-7.2. In addition, trends in the elastic constant are well explained in terms of electronic band structure analysis, e.g., occupation of valence electrons in states near the Fermi level, which determines the cohesive energy and elastic properties. The maximum in bulk modulus and shear modulus is attributed to the nearly complete filling of TM d-B p bonding states without filling the antibonding states. On the basis of the observed relationship, we predict that alloying W and Re in the orthorhombic structure OsB{sub 2} might be harder than alloying the Ir element. Indeed, the further calculations confirmed this expectation.

  15. [CALCULATION OF THE PROBABILITY OF METALS INPUT INTO AN ORGANISM WITH DRINKING POTABLE WATERS].

    Science.gov (United States)

    Tunakova, Yu A; Fayzullin, R I; Valiev, V S

    2015-01-01

    The work was performed in framework of the State program for the improvement of the competitiveness of Kazan (Volga) Federal University among the world's leading research and education centers and subsidies unveiled to Kazan Federal University to perform public tasks in the field of scientific research. In the current methodological recommendations "Guide for assessing the risk to public health under the influence of chemicals that pollute the environment," P 2.1.10.1920-04 there is regulated the determination of quantitative and/or qualitative characteristics of the harmful effects to human health from exposure to environmental factors. We proposed to complement the methodological approaches presented in P 2.1.10.1920-04, with the estimation of the probability of pollutants input in the body with drinking water which is the greater, the higher the order of the excess of the actual concentrations of the substances in comparison with background concentrations. In the paper there is proposed a method of calculation of the probability of exceeding the actual concentrations of metal cations above the background in samples of drinking water consumed by the population, which were selected at the end points of consumption in houses and apartments, to accommodate the passage of secondary pollution ofwater pipelines and distributing paths. Research was performed on the example of Kazan, divided into zones. The calculation of probabilities was made with the use of Bayes' theorem.

  16. The fortran programme for the calculation of the absorption and double scattering corrections in cross-section measurements with fast neutrons using the monte Carlo method (1963); Programme fortran pour le calcul des corrections d'absorption et de double diffusion dans les mesures de sections efficaces pour les neutrons rapides par la methode de monte-carlo (1963)

    Energy Technology Data Exchange (ETDEWEB)

    Fernandez, B [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1963-07-01

    A calculation for double scattering and absorption corrections in fast neutron scattering experiments using Monte-Carlo method is given. Application to cylindrical target is presented in FORTRAN symbolic language. (author) [French] Un calcul des corrections de double diffusion et d'absorption dans les experiences de diffusion de neutrons rapides par la methode de Monte-Carlo est presente. L'application au cas d'une cible cylindrique est traitee en langage symbolique FORTRAN. (auteur)

  17. CONCEPTUAL STRUCTURALLOGIC DIAGRAM PRODUCTION AUTOMATION EXPERT STUDY ON THE ISSUE OF CORRECTNESS OF CALCULATION OF THE TAX ON PROFIT OF ORGANIZATIONS

    Directory of Open Access Journals (Sweden)

    Andrey N. Ishchenko

    2014-01-01

    Full Text Available In this article the possibility of automation of an expert study on the questionof correctness of tax calculation profi t organization. Considered are the problemsof formalization of the expert research inthis field, specify the structure of imprisonment. The author proposes a conceptual structural-logic diagram automation expertresearch in this area.

  18. Electronic structure, magnetism, and exchange integrals in transition-metal oxides: Role of the spin polarization of the functional in DFT+U calculations

    Science.gov (United States)

    Keshavarz, Samara; Schött, Johan; Millis, Andrew J.; Kvashnin, Yaroslav O.

    2018-05-01

    Density functional theory augmented with Hubbard-U corrections (DFT+U ) is currently one of the most widely used methods for first-principles electronic structure modeling of insulating transition-metal oxides (TMOs). Since U is relatively large compared to bandwidths, the magnetic excitations in TMOs are expected to be well described by a Heisenberg model. However, in practice the calculated exchange parameters Ji j depend on the magnetic configuration from which they are extracted and on the functional used to compute them. In this work we investigate how the spin polarization dependence of the underlying exchange-correlation functional influences the calculated magnetic exchange constants of TMOs. We perform a systematic study of the predictions of calculations based on the local density approximation plus U (LDA+U ) and the local spin density approximation plus U (LSDA+U ) for the electronic structures, total energies, and magnetic exchange interactions Ji j extracted from ferromagnetic (FM) and antiferromagnetic (AFM) configurations of several transition-metal oxide materials. We report that for realistic choices of Hubbard U and Hund's J parameters, LSDA+U and LDA+U calculations result in different values of the magnetic exchange constants and band gap. The dependence of the band gap on the magnetic configuration is stronger in LDA+U than in LSDA+U and we argue that this is the main reason why the configuration dependence of Ji j is found to be systematically more pronounced in LDA+U than in LSDA+U calculations. We report a very good correspondence between the computed total energies and the parametrized Heisenberg model for LDA+U calculations, but not for LSDA+U , suggesting that LDA+U is a more appropriate method for estimating exchange interactions.

  19. Half-metallic ferromagnetism in Fe-doped Zn3P2 from first-principles calculations

    International Nuclear Information System (INIS)

    Jaiganesh, G.; Jaya, S. Mathi

    2014-01-01

    Using the first-principles calculations based on the density functional theory, we have studied the magnetism and electronic structure of Fe-doped Zinc Phosphide (Zn 3 P 2 ). Our results show that the half-metallic ground state and ferromagnetic stability for the small Fe concentrations considered in our study. The stability of the doped material has been studied by calculating the heat of formation and analyzing the minimum total energies in nonmagnetic and ferromagnetic phases. A large value of the magnetic moment is obtained from our calculations and our calculation suggests that the Fe-doped Zn 3 P 2 may be a useful material in semiconductor spintronics

  20. CdSe/CdTe interface band gaps and band offsets calculated using spin-orbit and self-energy corrections

    Energy Technology Data Exchange (ETDEWEB)

    Ribeiro, M. [Centro de Pesquisas Avancadas Wernher von Braun, Av. Alice de Castro P.N. Mattosinho 301, CEP 13098-392 Campinas, SP (Brazil); Ferreira, L.G. [Departamento de Fisica dos Materiais e Mecanica, Instituto de Fisica, Universidade de Sao Paulo, 05315-970 Sao Paulo, SP (Brazil); Fonseca, L.R.C. [Center for Semiconductor Components, State University of Campinas, R. Pandia Calogeras 90, 13083-870 Campinas, SP (Brazil); Ramprasad, R. [Department of Chemical, Materials and Biomolecular Engineering, Institute of Materials Science, University of Connecticut, 97 North Eagleville Road, Storrs, CT 06269 (United States)

    2012-09-20

    We performed ab initio calculations of the electronic structures of bulk CdSe and CdTe, and their interface band alignments on the CdSe in-plane lattice parameters. For this, we employed the LDA-1/2 self-energy correction scheme to obtain corrected band gaps and band offsets. Our calculations include the spin-orbit effects for the bulk cases, which have shown to be of importance for the equilibrium systems and are possibly degraded in these strained semiconductors. Therefore, the SO showed reduced importance for the band alignment of this particular system. Moreover, the electronic structure calculated along the transition region across the CdSe/CdTe interface shows an interesting non-monotonic variation of the band gap in the range 0.8-1.8 eV, which may enhance the absorption of light for corresponding frequencies at the interface between these two materials in photovoltaic applications.

  1. Leading relativistic corrections for atomic P states calculated with a finite-nuclear-mass approach and all-electron explicitly correlated Gaussian functions

    Science.gov (United States)

    Stanke, Monika; Bralin, Amir; Bubin, Sergiy; Adamowicz, Ludwik

    2018-01-01

    In this work we report progress in the development and implementation of quantum-mechanical methods for calculating bound ground and excited states of small atomic systems. The work concerns singlet states with the L =1 total orbital angular momentum (P states). The method is based on the finite-nuclear-mass (non-Born-Oppenheimer; non-BO) approach and the use of all-particle explicitly correlated Gaussian functions for expanding the nonrelativistic wave function of the system. The development presented here includes derivation and implementation of algorithms for calculating the leading relativistic corrections for singlet states. The corrections are determined in the framework of the perturbation theory as expectation values of the corresponding effective operators using the non-BO wave functions. The method is tested in the calculations of the ten lowest 1P states of the helium atom and the four lowest 1P states of the beryllium atom.

  2. SQUID magnetometer using sensitivity correction signal for non-magnetic metal contaminants detection

    Energy Technology Data Exchange (ETDEWEB)

    Yagi, Toshifumi, E-mail: sakuta.k@usp.ac.jp; Ohashi, Masaharu; Sakuta, Ken

    2016-11-15

    Highlights: • A high-frequency excitation is necessary to detect nonmagnetic metals using SQUID. • It is possible to detect a high-frequency magnetic field using the open loop technique. • Open loop operation leads to a change in the conversion factor. • Conversion between voltage and magnetic field for open loop operation are examined. - Abstract: Measurement methods with SQUID can accurately detect small magnetic metal contaminants based on their magnetic remanence. But, a high-frequency excitation is necessary to detect nonmagnetic metals, on the base of contrasts in electric conductivity. In this work, an open loop technique is introduced to facilitate this. The SQUID is negative feedback controlled (flux locked loop (FLL) operation) for the low frequency range, which includes significant noise due to the movement of the magnetic body or the change of the ambient magnetic field composed of the geomagnetic field and technical signals, and it operates in an open loop configuration for the high frequency range. When using the open loop technique, negative feedback is not applied to the high frequency range. Consequently, the V–Φ characteristic changes due to various causes, which leads to variations in the conversion factor between the SQUID output voltage and the magnetic field. In this study, conversion techniques for the magnetic field for open loop operation of SQUID in the high frequency range are examined.

  3. SQUID magnetometer using sensitivity correction signal for non-magnetic metal contaminants detection

    International Nuclear Information System (INIS)

    Yagi, Toshifumi; Ohashi, Masaharu; Sakuta, Ken

    2016-01-01

    Highlights: • A high-frequency excitation is necessary to detect nonmagnetic metals using SQUID. • It is possible to detect a high-frequency magnetic field using the open loop technique. • Open loop operation leads to a change in the conversion factor. • Conversion between voltage and magnetic field for open loop operation are examined. - Abstract: Measurement methods with SQUID can accurately detect small magnetic metal contaminants based on their magnetic remanence. But, a high-frequency excitation is necessary to detect nonmagnetic metals, on the base of contrasts in electric conductivity. In this work, an open loop technique is introduced to facilitate this. The SQUID is negative feedback controlled (flux locked loop (FLL) operation) for the low frequency range, which includes significant noise due to the movement of the magnetic body or the change of the ambient magnetic field composed of the geomagnetic field and technical signals, and it operates in an open loop configuration for the high frequency range. When using the open loop technique, negative feedback is not applied to the high frequency range. Consequently, the V–Φ characteristic changes due to various causes, which leads to variations in the conversion factor between the SQUID output voltage and the magnetic field. In this study, conversion techniques for the magnetic field for open loop operation of SQUID in the high frequency range are examined.

  4. Electronic Structure Calculations of Hydrogen Storage in Lithium-Decorated Metal-Graphyne Framework.

    Science.gov (United States)

    Kumar, Sandeep; Dhilip Kumar, Thogluva Janardhanan

    2017-08-30

    Porous metal-graphyne framework (MGF) made up of graphyne linker decorated with lithium has been investigated for hydrogen storage. Applying density functional theory spin-polarized generalized gradient approximation with the Perdew-Burke-Ernzerhof functional containing Grimme's diffusion parameter with double numeric polarization basis set, the structural stability, and physicochemical properties have been analyzed. Each linker binds two Li atoms over the surface of the graphyne linker forming MGF-Li 8 by Dewar coordination. On saturation with hydrogen, each Li atom physisorbs three H 2 molecules resulting in MGF-Li 8 -H 24 . H 2 and Li interact by charge polarization mechanism leading to elongation in average H-H bond length indicating physisorption. Sorption energy decreases gradually from ≈0.4 to 0.20 eV on H 2 loading. Molecular dynamics simulations and computed sorption energy range indicate the high reversibility of H 2 in the MGF-Li 8 framework with the hydrogen storage capacity of 6.4 wt %. The calculated thermodynamic practical hydrogen storage at room temperature makes the Li-decorated MGF system a promising hydrogen storage material.

  5. Investigation of iron adsorption on composite transition metal carbides in steel by first-principles calculation

    Science.gov (United States)

    Xiong, Hui-Hui; Gan, Lei; Tong, Zhi-Fang; Zhang, Heng-Hua; Zhou, Yang

    2018-05-01

    The nucleation potential of transition metal (TM) carbides formed in steel can be predicted by the behavior of iron adsorption on their surface. Therefore, Fe adsorption on the (001) surface of (A1-xmx)C (A = Nb, Ti, m = Mo, V) was investigated by the first-principles method to reveal the initialization of Fe nucleation. The Mulliken population and partial density of state (PDOS) were also calculated and analyzed in this work. The results show that Fe adsorption depends on the composition and configuration of the composite carbides. The adsorption energy (Wads) of Fe on most of (A1-xmx)C is larger than that of Fe on pure TiC or NbC. The maximum Wads is found for Fe on (Nb0.5Mo0.5)C complex carbide, indicating that this carbide has the high nucleation capacity at early stage. The Fe adsorption could be improved by the segregation of Cr and Mn atoms on the surfaces of (Nb0.5Mo0.5)C and (Ti0.5Mo0.5)C. The PDOS analysis of (Cr, Mn)-doped systems further explains the strong interactions between Fe and Cr or Mn atoms.

  6. Calculation of kinetic parameters of Caliban metallic core experimental reactor from stochastic neutron measurements

    Energy Technology Data Exchange (ETDEWEB)

    Casoli, P.; Authier, N.; Baud, J. [Commissariat a l' energie Atomique, Centre de Valduc, 21120 Is-sur-Tille (France)

    2009-07-01

    Several experimental devices are operated by the Criticality and Neutron Science Research Department of the CEA Valduc Laboratory. One of these is the metallic core reactor Caliban. The knowledge of the fundamental kinetic parameters of the reactor is very useful, indeed necessary, to the operator. The purpose of this study was to develop and perform experiments allowing to determinate some of these parameters. The prompt neutron decay constant and particularly its value at criticality can be measured with reactor noise techniques such as the interval-distribution, the Feynman variance-to-mean, and the Rossi-{alpha} methods. By introducing the Nelson number, the effective delayed neutron fraction and the average neutron lifetime can also be calculated with the Rossi-{alpha} method. Subcritical, critical, and even supercritical experiments were performed. With the Rossi-{alpha} technique, it was found that the prompt neutron decay constant at criticality was (6.02*10{sup 5} {+-} 9%). Experiments also brought out the limitations of the used experimental parameters. (authors)

  7. Quantum corrected Langevin dynamics for adsorbates on metal surfaces interacting with hot electrons

    DEFF Research Database (Denmark)

    Olsen, Thomas; Schiøtz, Jakob

    2010-01-01

    We investigate the importance of including quantized initial conditions in Langevin dynamics for adsorbates interacting with a thermal reservoir of electrons. For quadratic potentials the time evolution is exactly described by a classical Langevin equation and it is shown how to rigorously obtain...... quantum mechanical probabilities from the classical phase space distributions resulting from the dynamics. At short time scales, classical and quasiclassical initial conditions lead to wrong results and only correctly quantized initial conditions give a close agreement with an inherently quantum...... mechanical master equation approach. With CO on Cu(100) as an example, we demonstrate the effect for a system with ab initio frictional tensor and potential energy surfaces and show that quantizing the initial conditions can have a large impact on both the desorption probability and the distribution...

  8. Dynamics of Supported Metal Nanoparticles Observed in a CS Corrected Environmental Transmission Electron Microscope

    DEFF Research Database (Denmark)

    Hansen, Thomas Willum; Dunin-Borkowski, Rafal E.; Wagner, Jakob Birkedal

    resulting in the formation of larger particles and a loss of catalytic performance. Several models of sintering in different systems have been put forward [1,2]. However, most investigations have been post mortem studies, revealing only the final state of the catalyst. Transmission electron microscopy (TEM....... The combined capabilities of ETEM and image CS correction provide unique possibilities to study this relationship. However, in order to fully quantify image contrast from such experiments, a deeper understanding of the scattering of fast electrons in the presence of gas molecules in the pole piece gap...... of the microscope is needed. As industrial catalysts are usually complex high surface area materials, they are often not suited for fundamental studies. For this purpose, model systems consisting of gold nanoparticles on sheets of low surface area boron nitride and graphite supports were produced. Sheets...

  9. Effect of transition metal-doped Ni(211) for CO dissociation: Insights from DFT calculations

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Kuiwei; Zhang, Minhua [Key Laboratory for Green Chemical Technology of Ministry of Education, R& D Center for Petrochemical Technology, Tianjin University, Tianjin 300072 (China); Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin 300072 (China); Yu, Yingzhe, E-mail: yzhyu@tju.edu.cn [Key Laboratory for Green Chemical Technology of Ministry of Education, R& D Center for Petrochemical Technology, Tianjin University, Tianjin 300072 (China)

    2017-03-31

    Highlights: • Doping the step edge of Ni(211) with Fe or Ru observably enhances CO dissociation. • Rh doping is unfavorable for CO activation both kinetically and thermodynamically. • Two neat linear relations are proposed besides the Brønsted–Evans–Polanyi relation. • The differences of CO adsorption are rationalized via the Blyholder model. - Abstract: Density functional theory slab calculations were performed to investigate the adsorption and dissociation of CO over pure and M-doped Ni(211) (M = Fe, Co, Ru and Rh) with the aim to elucidate the effect of transition metal doping for CO activation. Doping the step edge of Ni(211) with Fe, Co and Ru is found to enhance the binding of CO in the initial state (IS) (in the sequence by the improvement degree: Fe > Ru > Co) as well as the co-adsorption of C and O in the final state (FS) (Ru > Fe > Co). In contrast, Rh doping is unfavorable both in the IS and in the FS. Analysis of the overall potential energy surfaces (PES) suggests CO dissociation is facilitated by Fe, Ru and Co doping both kinetically and thermodynamically, wherein Fe and Ru behave extraordinary. Interestingly, Fe substitute is slightly superior to Ru in kinetics whereas the contrary is the case in thermodynamics. Rh doping elevates the energy height from 0.97 eV on Ni(211) to 1.32 eV and releases 0.39 eV less heat relative to Ni(211), again manifesting a negative effect. Besides the classical Brønsted–Evans–Polanyi relationship, we put forward another two neat linear relations, which can well describe the feature of CO dissociation. The differences of CO adsorption and activation in the IS over pure and doped Ni(211) surfaces are rationalized via electronic structure analysis. The findings presented herein are expected to provide theoretical guidance for catalyst design and optimization in relevant processes.

  10. Calculation of gravity and magnetic anomalies along profiles with end corrections and inverse solutions for density and magnetization

    Science.gov (United States)

    Cady, John W.

    1977-01-01

    An equation derived for the vertical gravity field due to a body with polygonal cross section and finite strike length.  The equations consists of the 2-dimensional equation of Talwani, Worzel, and Landisman (1959), with the addition of end corrections.  Equations for the magnetic field due to a similar body were derived by Shuey and Pasquale (1973).  They coined the term "2 1/2-dimensional" to describe the geometry.

  11. Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction.

    Science.gov (United States)

    Palmer, David S; Frolov, Andrey I; Ratkova, Ekaterina L; Fedorov, Maxim V

    2010-12-15

    We report a simple universal method to systematically improve the accuracy of hydration free energies calculated using an integral equation theory of molecular liquids, the 3D reference interaction site model. A strong linear correlation is observed between the difference of the experimental and (uncorrected) calculated hydration free energies and the calculated partial molar volume for a data set of 185 neutral organic molecules from different chemical classes. By using the partial molar volume as a linear empirical correction to the calculated hydration free energy, we obtain predictions of hydration free energies in excellent agreement with experiment (R = 0.94, σ = 0.99 kcal mol (- 1) for a test set of 120 organic molecules).

  12. Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction

    International Nuclear Information System (INIS)

    Palmer, David S; Frolov, Andrey I; Ratkova, Ekaterina L; Fedorov, Maxim V

    2010-01-01

    We report a simple universal method to systematically improve the accuracy of hydration free energies calculated using an integral equation theory of molecular liquids, the 3D reference interaction site model. A strong linear correlation is observed between the difference of the experimental and (uncorrected) calculated hydration free energies and the calculated partial molar volume for a data set of 185 neutral organic molecules from different chemical classes. By using the partial molar volume as a linear empirical correction to the calculated hydration free energy, we obtain predictions of hydration free energies in excellent agreement with experiment (R = 0.94, σ = 0.99 kcal mol -1 for a test set of 120 organic molecules). (fast track communication)

  13. Density functional study of photoabsorption in metallic clusters using an exchange-correlation potential with correct long-range behaviour

    Energy Technology Data Exchange (ETDEWEB)

    Torres, M.B. [Dpto. de Matematicas y Computacion, Universidad de Burgos, Burgos (Spain); Balbas, L.C. [Dpto. de Fisica Teorica, Universidad de Valladolid, Valladolid (Spain)

    2002-06-17

    The atomic exchange-correlation (xc) potential with the correct -1/r asymptotic behaviour constructed by Parr and Ghosh (Parr R G and Ghosh S K 1995 Phys. Rev. A 51 3564) is adapted here to study, within time density functional theory, the linear response to external fields of (i) neutral and charged sodium clusters, and (ii) doped clusters of the type Na{sub n}Pb (n=4, 6, 16). The resulting photoabsorption cross sections are compared to experimental results, when available, and to results from previous calculations using local and non-local xc functionals. The calculated static polarizabilities and plasmon frequencies are closer to the experimental values than previous results. (author)

  14. Adaptation of penelope Monte Carlo code system to the absorbed dose metrology: characterization of high energy photon beams and calculations of reference dosimeter correction factors; Adaptation du code Monte Carlo penelope pour la metrologie de la dose absorbee: caracterisation des faisceaux de photons X de haute energie et calcul de facteurs de correction de dosimetres de reference

    Energy Technology Data Exchange (ETDEWEB)

    Mazurier, J

    1999-05-28

    This thesis has been performed in the framework of national reference setting-up for absorbed dose in water and high energy photon beam provided with the SATURNE-43 medical accelerator of the BNM-LPRI (acronym for National Bureau of Metrology and Primary standard laboratory of ionising radiation). The aim of this work has been to develop and validate different user codes, based on PENELOPE Monte Carlo code system, to determine the photon beam characteristics and calculate the correction factors of reference dosimeters such as Fricke dosimeters and graphite calorimeter. In the first step, the developed user codes have permitted the influence study of different components constituting the irradiation head. Variance reduction techniques have been used to reduce the calculation time. The phase space has been calculated for 6, 12 and 25 MV at the output surface level of the accelerator head, then used for calculating energy spectra and dose distributions in the reference water phantom. Results obtained have been compared with experimental measurements. The second step has been devoted to develop an user code allowing calculation correction factors associated with both BNM-LPRI's graphite and Fricke dosimeters thanks to a correlated sampling method starting with energy spectra obtained in the first step. Then the calculated correction factors have been compared with experimental and calculated results obtained with the Monte Carlo EGS4 code system. The good agreement, between experimental and calculated results, leads to validate simulations performed with the PENELOPE code system. (author)

  15. Optical conductivity calculation of a k.p model semiconductor GaAs incorporating first-order electron-hole vertex correction

    Science.gov (United States)

    Nurhuda, Maryam; Aziz Majidi, Muhammad

    2018-04-01

    The role of excitons in semiconducting materials carries potential applications. Experimental results show that excitonic signals also appear in optical absorption spectra of semiconductor system with narrow gap, such as Gallium Arsenide (GaAs). While on the theoretical side, calculation of optical spectra based purely on Density Functional Theory (DFT) without taking electron-hole (e-h) interactions into account does not lead to the appearance of any excitonic signal. Meanwhile, existing DFT-based algorithms that include a full vertex correction through Bethe-Salpeter equation may reveal an excitonic signal, but the algorithm has not provided a way to analyze the excitonic signal further. Motivated to provide a way to isolate the excitonic effect in the optical response theoretically, we develop a method of calculation for the optical conductivity of a narrow band-gap semiconductor GaAs within the 8-band k.p model that includes electron-hole interactions through first-order electron-hole vertex correction. Our calculation confirms that the first-order e-h vertex correction reveals excitonic signal around 1.5 eV (the band gap edge), consistent with the experimental data.

  16. Calibration of megavoltage cone-beam CT for radiotherapy dose calculations: Correction of cupping artifacts and conversion of CT numbers to electron density

    International Nuclear Information System (INIS)

    Petit, Steven F.; Elmpt, Wouter J. C. van; Nijsten, Sebastiaan M. J. J. G.; Lambin, Philippe; Dekker, Andre L. A. J.

    2008-01-01

    Megavoltage cone-beam CT (MV CBCT) is used for three-dimensional imaging of the patient anatomy on the treatment table prior to or just after radiotherapy treatment. To use MV CBCT images for radiotherapy dose calculation purposes, reliable electron density (ED) distributions are needed. Patient scatter, beam hardening and softening effects result in cupping artifacts in MV CBCT images and distort the CT number to ED conversion. A method based on transmission images is presented to correct for these effects without using prior knowledge of the object's geometry. The scatter distribution originating from the patient is calculated with pencil beam scatter kernels that are fitted based on transmission measurements. The radiological thickness is extracted from the scatter subtracted transmission images and is then converted to the primary transmission used in the cone-beam reconstruction. These corrections are performed in an iterative manner, without using prior knowledge regarding the geometry and composition of the object. The method was tested using various homogeneous and inhomogeneous phantoms with varying shapes and compositions, including a phantom with different electron density inserts, phantoms with large density variations, and an anthropomorphic head phantom. For all phantoms, the cupping artifact was substantially removed from the images and a linear relation between the CT number and electron density was found. After correction the deviations in reconstructed ED from the true values were reduced from up to 0.30 ED units to 0.03 for the majority of the phantoms; the residual difference is equal to the amount of noise in the images. The ED distributions were evaluated in terms of absolute dose calculation accuracy for homogeneous cylinders of different size; errors decreased from 7% to below 1% in the center of the objects for the uncorrected and corrected images, respectively, and maximum differences were reduced from 17% to 2%, respectively. The

  17. In-situ Study of Dynamic Phenomena at Metal Nanosolder Interfaces Using Aberration Corrected Scanning Transmission Electron Microcopy.

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Ping

    2014-10-01

    Controlling metallic nanoparticle (NP) interactions plays a vital role in the development of new joining techniques (nanosolder) that bond at lower processing temperatures but remain viable at higher temperatures. The pr imary objective of this project is t o develop a fundamental understanding of the actual reaction processes, associated atomic mechanisms, and the resulting microstructure that occur during thermally - driven bond formation concerning metal - metal nano - scale (%3C50nm) interfaces. In this LDRD pr oject, we have studied metallic NPs interaction at the elevated temperatures by combining in - situ transmission electron microscopy (TEM ) using an aberration - corrected scanning transmission electron microscope (AC - STEM) and atomic - scale modeling such as m olecular dynamic (MD) simulations. Various metallic NPs such as Ag, Cu and Au are synthesized by chemical routines. Numerous in - situ e xperiments were carried out with focus of the research on study of Ag - Cu system. For the first time, using in - situ STEM he ating experiments , we directly observed t he formation of a 3 - dimensional (3 - D) epitaxial Cu - Ag core - shell nanoparticle during the thermal interaction of Cu and Ag NPs at elevated temperatures (150 - 300 o C). The reaction takes place at temperatures as low as 150 o C and was only observed when care was taken to circumvent the effects of electron beam irradiation during STEM imaging. Atomic - scale modeling verified that the Cu - Ag core - shell structure is energetically favored, and indicated that this phenomenon is a nano - scale effect related to the large surface - to - volume ratio of the NPs. The observation potentially can be used for developing new nanosolder technology that uses Ag shell as the "glue" that stic ks the particles of Cu together. The LDRD has led to several journal publications and numerous conference presentations, and a TA. In addition, we have developed new TEM characterization techniques and phase

  18. Method for calculating the duration of vacuum drying of a metal-concrete container for spent nuclear fuel

    Science.gov (United States)

    Karyakin, Yu. E.; Nekhozhin, M. A.; Pletnev, A. A.

    2013-07-01

    A method for calculating the quantity of moisture in a metal-concrete container in the process of its charging with spent nuclear fuel is proposed. A computing method and results obtained by it for conservative estimation of the time of vacuum drying of a container charged with spent nuclear fuel by technologies with quantization and without quantization of the lower fuel element cluster are presented. It has been shown that the absence of quantization in loading spent fuel increases several times the time of vacuum drying of the metal-concrete container.

  19. Correction factors for the NMi free-air ionization chamber for medium-energy x-rays calculated with the Monte Carlo method

    International Nuclear Information System (INIS)

    Grimbergen, T.W.M.; Dijk, E. van; Vries, W. de

    1998-01-01

    A new method is described for the determination of x-ray quality dependent correction factors for free-air ionization chambers. The method is based on weighting correction factors for mono-energetic photons, which are calculated using the Monte Carlo method, with measured air kerma spectra. With this method, correction factors for electron loss, scatter inside the chamber and transmission through the diaphragm and front wall have been calculated for the NMi free-air chamber for medium-energy x-rays for a wide range of x-ray qualities in use at NMi. The newly obtained correction factors were compared with the values in use at present, which are based on interpolation of experimental data for a specific set of x-ray qualities. For x-ray qualities which are similar to this specific set, the agreement between the correction factors determined with the new method and those based on the experimental data is better than 0.1%, except for heavily filtered x-rays generated at 250 kV. For x-ray qualities dissimilar to the specific set, differences up to 0.4% exist, which can be explained by uncertainties in the interpolation procedure of the experimental data. Since the new method does not depend on experimental data for a specific set of x-ray qualities, the new method allows for a more flexible use of the free-air chamber as a primary standard for air kerma for any x-ray quality in the medium-energy x-ray range. (author)

  20. TH-C-BRD-06: A Novel MRI Based CT Artifact Correction Method for Improving Proton Range Calculation in the Presence of Severe CT Artifacts

    International Nuclear Information System (INIS)

    Park, P; Schreibmann, E; Fox, T; Roper, J; Elder, E; Tejani, M; Crocker, I; Curran, W; Dhabaan, A

    2014-01-01

    Purpose: Severe CT artifacts can impair our ability to accurately calculate proton range thereby resulting in a clinically unacceptable treatment plan. In this work, we investigated a novel CT artifact correction method based on a coregistered MRI and investigated its ability to estimate CT HU and proton range in the presence of severe CT artifacts. Methods: The proposed method corrects corrupted CT data using a coregistered MRI to guide the mapping of CT values from a nearby artifact-free region. First patient MRI and CT images were registered using 3D deformable image registration software based on B-spline and mutual information. The CT slice with severe artifacts was selected as well as a nearby slice free of artifacts (e.g. 1cm away from the artifact). The two sets of paired MRI and CT images at different slice locations were further registered by applying 2D deformable image registration. Based on the artifact free paired MRI and CT images, a comprehensive geospatial analysis was performed to predict the correct CT HU of the CT image with severe artifact. For a proof of concept, a known artifact was introduced that changed the ground truth CT HU value up to 30% and up to 5cm error in proton range. The ability of the proposed method to recover the ground truth was quantified using a selected head and neck case. Results: A significant improvement in image quality was observed visually. Our proof of concept study showed that 90% of area that had 30% errors in CT HU was corrected to 3% of its ground truth value. Furthermore, the maximum proton range error up to 5cm was reduced to 4mm error. Conclusion: MRI based CT artifact correction method can improve CT image quality and proton range calculation for patients with severe CT artifacts

  1. Aberration-corrected scanning transmission electron microscopy for complex transition metal oxides

    Science.gov (United States)

    Qing-Hua, Zhang; Dong-Dong, Xiao; Lin, Gu

    2016-06-01

    Lattice, charge, orbital, and spin are the four fundamental degrees of freedom in condensed matter, of which the interactive coupling derives tremendous novel physical phenomena, such as high-temperature superconductivity (high-T c SC) and colossal magnetoresistance (CMR) in strongly correlated electronic system. Direct experimental observation of these freedoms is essential to understanding the structure-property relationship and the physics behind it, and also indispensable for designing new materials and devices. Scanning transmission electron microscopy (STEM) integrating multiple techniques of structure imaging and spectrum analysis, is a comprehensive platform for providing structural, chemical and electronic information of materials with a high spatial resolution. Benefiting from the development of aberration correctors, STEM has taken a big breakthrough towards sub-angstrom resolution in last decade and always steps forward to improve the capability of material characterization; many improvements have been achieved in recent years, thereby giving an in-depth insight into material research. Here, we present a brief review of the recent advances of STEM by some representative examples of perovskite transition metal oxides; atomic-scale mapping of ferroelectric polarization, octahedral distortions and rotations, valence state, coordination and spin ordering are presented. We expect that this brief introduction about the current capability of STEM could facilitate the understanding of the relationship between functional properties and these fundamental degrees of freedom in complex oxides. Project supported by the National Key Basic Research Project, China (Grant No. 2014CB921002), the Strategic Priority Research Program of Chinese Academy of Sciences (Grant No. XDB07030200), and the National Natural Science Foundation of China (Grant Nos. 51522212 and 51421002).

  2. Half-metallic ferromagnetism with low magnetic moment in zinc-blende TiBi from first-principles calculations

    International Nuclear Information System (INIS)

    Chen, Zhi-Yuan; Xu, Bin; Gao, G.Y.

    2013-01-01

    The structural, electronic and magnetic properties of zinc-blende TiBi are investigated by using the first-principles full-potential linearized augmented plane-wave method. It is found that zinc-blende TiBi exhibits half-metallic ferromagnetism with the energy gap of 1.39 eV in the minority-spin channel. The calculated total magnetic moment of 1.00 µ B per formula unit mainly originates from the Ti atom. We also show that the half-metallicity of zinc-blende TiBi can be maintained up to 3% compression and 5% expansion of lattice constant with respect to the equilibrium lattice, and zinc-blende TiBi is still half-metallic when the spin–orbit coupling is considered. The robust half-metallicity and low magnetic moment make zinc-blende TiBi a potential candidate for spintronic applications. - Highlights: • Half-metallic ferromagnetism in zinc-blende TiBi. • Zinc-blende TiBi has low magnetic moment of 1.00 µ B /f.u. • Spin–orbit coupling does not destroy the half-metallicity of zinc-blende TiBi

  3. Dose calculation in eye brachytherapy with Ir-192 threads using the Sievert integral and corrected by attenuation and scattering with the Meisberg polynomials

    International Nuclear Information System (INIS)

    Vivanco, M.G. Bernui de; Cardenas R, A.

    2006-01-01

    The ocular brachytherapy many times unique alternative to conserve the visual organ in patients of ocular cancer, one comes carrying out in the National Institute of Neoplastic Illnesses (INEN) using threads of Iridium 192; those which, they are placed in radial form on the interior surface of a spherical cap of gold of 18 K; the cap remains in the eye until reaching the prescribed dose by the doctor. The main objective of this work is to be able to calculate in a correct and practical way the one time that the treatment of ocular brachytherapy should last to reach the dose prescribed by the doctor. To reach this objective I use the Sievert integral corrected by attenuation effects and scattering (Meisberg polynomials); calculating it by the Simpson method. In the calculations by means of the Sievert integral doesn't take into account the scattering produced by the gold cap neither the variation of the constant of frequency of exposure with the distance. The calculations by means of Sievert integral are compared with those obtained using the Monte Carlo Penelope simulation code, where it is observed that they agree at distances of the surface of the cap greater or equal to 2mm. (Author)

  4. Introduction of corrections taking into account interdependence of multigroup constants to the results of multigroup perturbation theory calculations

    International Nuclear Information System (INIS)

    Raskach, K. F.

    2012-01-01

    In multigroup calculations of reactivity and sensitivity coefficients, methodical errors can appear if the interdependence of multigroup constants is not taken into account. For this effect to be taken into account, so-called implicit components of the aforementioned values are introduced. A simple technique for computing these values is proposed. It is based on the use of subgroup parameters.

  5. Tuning dispersion correction in DFT-D2 for metal-molecule interactions: A tailored reparameterization strategy for the adsorption of aromatic systems on Ag(1 1 1)

    Science.gov (United States)

    Schiavo, Eduardo; Muñoz-García, Ana B.; Barone, Vincenzo; Vittadini, Andrea; Casarin, Maurizio; Forrer, Daniel; Pavone, Michele

    2018-02-01

    Common local and semi-local density functionals poorly describe the molecular physisorption on metal surfaces due to the lack of dispersion interactions. In the last decade, several correction schemes have been proposed to amend this fundamental flaw of Density Functional Theory. Using the prototypical case of aromatic molecules adsorbed on Ag(1 1 1), we discuss the accuracy of different dispersion-correction methods and present a reparameterization strategy for the simple and effective DFT-D2. For the adsorption of different aromatic systems on the same metallic substrate, good results at feasible computational costs are achieved by means of a fitting procedure against MP2 data.

  6. Structure and Bonding in Binuclear Metal Carbonyls. Classical Paradigms vs. Insights from Modern Theoretical Calculations

    Czech Academy of Sciences Publication Activity Database

    Ponec, Robert

    2015-01-01

    Roč. 1053, SI (2015), s. 195-213 ISSN 2210-271X Institutional support: RVO:67985858 Keywords : binuclear metal carbonyls * DAFH analysis * 18-electron rule Subject RIV: CC - Organic Chemistry Impact factor: 1.403, year: 2015

  7. Reliability Analysis-Based Numerical Calculation of Metal Structure of Bridge Crane

    Directory of Open Access Journals (Sweden)

    Wenjun Meng

    2013-01-01

    Full Text Available The study introduced a finite element model of DQ75t-28m bridge crane metal structure and made finite element static analysis to obtain the stress response of the dangerous point of metal structure in the most extreme condition. The simulated samples of the random variable and the stress of the dangerous point were successfully obtained through the orthogonal design. Then, we utilized BP neural network nonlinear mapping function trains to get the explicit expression of stress in response to the random variable. Combined with random perturbation theory and first-order second-moment (FOSM method, the study analyzed the reliability and its sensitivity of metal structure. In conclusion, we established a novel method for accurately quantitative analysis and design of bridge crane metal structure.

  8. Hubbard-U corrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations

    DEFF Research Database (Denmark)

    Patrick, Christopher; Thygesen, Kristian Sommer

    2016-01-01

    In non-self-consistent calculations of the total energy within the random-phase approximation (RPA) for electronic correlation, it is necessary to choose a single-particle Hamiltonian whose solutions are used to construct the electronic density and noninteracting response function. Here we...... investigate the effect of including a Hubbard-U term in this single-particle Hamiltonian, to better describe the on-site correlation of 3d electrons in the transitionmetal compounds ZnS, TiO2, and NiO.We find that the RPA lattice constants are essentially independent of U, despite large changes...... in the underlying electronic structure. We further demonstrate that the non-selfconsistent RPA total energies of these materials have minima at nonzero U. Our RPA calculations find the rutile phase of TiO2 to be more stable than anatase independent of U, a result which is consistent with experiments...

  9. Structure and stability of acrolein and allyl alcohol networks on Ag(111) from density functional theory based calculations with dispersion corrections

    Science.gov (United States)

    Ferullo, Ricardo M.; Branda, Maria Marta; Illas, Francesc

    2013-11-01

    The interaction of acrolein and allyl alcohol with the Ag(111) surface has been studied by means of periodic density functional theory based calculations including explicitly dispersion terms. Different coverage values have been explored going from isolated adsorbed molecules to isolated dimers, interacting dimers or ordered overlayers. The inclusion of the dispersion terms largely affects the calculated values of the adsorption energy and also the distance between adsorbed molecule and the metallic surface but much less the adsorbate-adsorbate interactions. Owing to the large dipole moment of acrolein, the present calculations predict that at high coverage this molecule forms a stable extensive two-dimensional network on the surface, caused by the alignment of the adsorbate dipoles. For the case of allyl alcohol, dimers and complex networks exhibit similar stability.

  10. The calculation of wall and non-uniformity correction factors for the BIPM air-kerma standard for 60Co using the Monte Carlo code PENELOPE

    International Nuclear Information System (INIS)

    Burns, D.T.

    2002-01-01

    Traditionally, the correction factor k wall for attenuation and scatter in the walls of cavity ionization chamber primary standards has been evaluated experimentally using an extrapolation method. During the past decade, there have been a number of Monte Carlo calculations of k wall indicating that for certain ionization chamber types the extrapolation method may not be valid. In particular, values for k wall have been proposed that, if adopted by each laboratory concerned, would have a significant effect on the results of international comparisons of air-kerma primary standards. The calculations have also proposed new values for the axial component k an of the point-source uniformity correction. Central to the results of international comparisons is the BIPM air-kerma standard. Unlike most others, the BIPM standard is of the parallel-plate design for which the extrapolation method for evaluating k wall should be valid. The value in use at present is k wall =1.0026 (standard uncertainty 0.0008). Rogers and Treurniet calculated the value k wall =1.0014 for the BIPM standard, which is in moderate agreement with the value in use (no overall uncertainty was given). However, they also calculated k an =1.0024 (statistical uncertainty 0.0003) which is very different from the value k an =0.9964 (0.0007) in use at present for the BIPM standard. A new 60 Co facility has recently been installed at the BIPM and the opportunity was taken to re-evaluate the correction factors for the BIPM standard in this new beam. Given that almost all of the Monte Carlo work to date has used the EGS Monte Carlo code, it was decided to use the code PENELOPE. The new source, container, head and collimating jaws were simulated in detail with more that fifty components being modelled, as shown. This model was used to create a phase-space file in the plane 90 cm from the source. The normalized distribution of photon number with energy is shown, where the various sources of scattered photons are

  11. Contouring and dose calculation in head and neck cancer radiotherapy after reduction of metal artifacts in CT images

    DEFF Research Database (Denmark)

    Hansen, Christian Rønn; Lübeck Christiansen, Rasmus; Lorenzen, Ebbe Laugaard

    2017-01-01

    of metal artifact reduction (MAR) in H&N patients in terms of delineation consistency and dose calculation precision in radiation treatment planning. Material and methods: Tumor and OAR delineations were evaluated in planning CT scans of eleven oropharynx patients with streaking artifacts in the tumor...... region preceding curative radiotherapy (RT). The GTV-tumor (GTV-T), GTV-node and parotid glands were contoured by four independent observers on standard CT images and MAR images. Dose calculation was evaluated on thirty H&N patients with dental implants near the treated volume. For each patient, the dose...

  12. Investigation of the range of validity of the pairwise summation method applied to the calculation of the surface roughness correction to the van der Waals force

    Science.gov (United States)

    Gusso, André; Burnham, Nancy A.

    2016-09-01

    It has long been recognized that stochastic surface roughness can considerably change the van der Waals (vdW) force between interacting surfaces and particles. However, few analytical expressions for the vdW force between rough surfaces have been presented in the literature. Because they have been derived using perturbative methods or the proximity force approximation the expressions are valid when the roughness correction is small and for a limited range of roughness parameters and surface separation. In this work, a nonperturbative approach, the effective density method (EDM) is proposed to circumvent some of these limitations. The method simplifies the calculations of the roughness correction based on pairwise summation (PWS), and allows us to derive simple expressions for the vdW force and energy between two semispaces covered with stochastic rough surfaces. Because the range of applicability of PWS and, therefore, of our results, are not known a priori, we compare the predictions based on the EDM with those based on the multilayer effective medium model, whose range of validity can be defined more properly and which is valid when the roughness correction is comparatively large. We conclude that the PWS can be used for roughness characterized by a correlation length of the order of its rms amplitude, when this amplitude is of the order of or smaller than a few nanometers, and only for typically insulating materials such as silicon dioxide, silicon nitride, diamond, and certain glasses, polymers and ceramics. The results are relevant for the correct modeling of systems where the vdW force can play a significant role such as micro and nanodevices, for the calculation of the tip-sample force in atomic force microscopy, and in problems involving adhesion.

  13. The tree-alpha Faddeev calculation on 12C bound states with a Pauli correct alpha-alpha potential

    International Nuclear Information System (INIS)

    Kamada, Hiroyuki; Oryu, Shinsho

    1986-01-01

    The three-alpha model of 12 C is investigated by the Faddeev formalism with the UIM alpha-alpha potential, in which the Pauli effect between two-alpha system was taken into account adequately. The potential can reproduce the on- and off-shell effects of the alpha-alpha interaction by the rank-4 separable type for the S-wave, the rank-3 one for the D-wave, and the rank-2 one for the G-wave, in which two of the ranks in the S-wave, and one in the D-wave are prepared to eliminate the Pauli forbidden states. We obtained three even states J π = 0 + , 2 + , 4 + , and two odd states 1 - , 3 - , below the alpha- 8 Be(0 + g.s) threshold energy. The even parity states gain larger binding energies than those which have been obtained by former Faddeev calculation with the rank-1 Kukulin and Neudatchin (KN) potential. On the other hand, for the odd parity states, we obtained smaller binding energies than the former one. It is found that our Faddeev calculation with the UIM potential does not miss any important low-lying levels of 12 C, in which any spurious states do not appear. (author)

  14. Electron, hole and exciton self-trapping in germanium doped silica glass from DFT calculations with self-interaction correction

    International Nuclear Information System (INIS)

    Du Jincheng; Rene Corrales, L.; Tsemekhman, Kiril; Bylaska, Eric J.

    2007-01-01

    Density functional theory (DFT) calculations were employed to understand the refractive index change in germanium doped silica glasses for the trapped states of electronic excitations induced by UV irradiation. Local structure relaxation and excess electron density distribution were calculated upon self-trapping of an excess electron, hole, and exciton in germanium doped silica glass. The results show that both the trapped exciton and excess electron are highly localized on germanium ion and, to some extent, on its oxygen neighbors. Exciton self-trapping is found to lead to the formation of a Ge E' center and a non-bridging hole center. Electron trapping changes the GeO 4 tetrahedron structure into trigonal bi-pyramid with the majority of the excess electron density located along the equatorial line. The self-trapped hole is localized on bridging oxygen ions that are not coordinated to germanium atoms that lead to elongation of the Si-O bonds and change of the Si-O-Si bond angles. We carried out a comparative study of standard DFT versus DFT with a hybrid PBE0 exchange and correlation functional. The results show that the two methods give qualitatively similar relaxed structure and charge distribution for electron and exciton trapping in germanium doped silica glass; however, only the PBE0 functional produces the self-trapped hole

  15. Temperature field calculation for a metal charge of large cylindrical billets

    Energy Technology Data Exchange (ETDEWEB)

    Korovina, V M; Gurenko, V A; Bashnin, Yu A; Gordeeva, L I; Mernik, E B; Varakin, P I

    1979-09-01

    The temperature field of cylindrical blanks of 35KhN3MFA steel, cooled separately in the air and as-charged on rolled-out hearth was calculated. The temperature curves of the blanks cooled in the as-charged state were calculated with allowance for the variation of the external temperature with the time. The comparison of the experimental and of the calculated data has shown their satisfactory agreement for all practical purposes. This method of calculation can be used for any other problems with different linear, thermal and physical parameters of blanks.

  16. Self-interstitials structure in the hcp metals: A further perspective from first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Pasianot, Roberto C., E-mail: pasianot@cnea.gov.ar [Gerencia Materiales, CAC-CNEA, Avda. Gral. Paz 1499, 1650 San Martín (Argentina); CONICET, Godoy Cruz 2290, 1425 Buenos Aires (Argentina); Instituto Sabato, UNSAM/CNEA, Avda. Gral. Paz 1499, 1650 San Martín (Argentina)

    2016-12-01

    We study the structure of several standard and non-standard self-interstitial configurations in a series of hcp metals, by using Density Functional Theory as embodied in the computer codes SIESTA and WIEN2k. The considered metals include Be, Mg, Ti, Zr, Co, Zn, and Cd, thus spanning the whole range of experimental c/a ratios, different kinds of bonding, and even magnetism (Co). The results show the importance of low symmetry configurations, closely related to the non-basal crowdion, in order to rationalize the experimental data on self-interstitial structure and migration.

  17. A corrected NEGF + DFT approach for calculating electronic transport through molecular devices: Filling bound states and patching the non-equilibrium integration

    International Nuclear Information System (INIS)

    Li Rui; Zhang Jiaxing; Hou Shimin; Qian Zekan; Shen Ziyong; Zhao Xingyu; Xue Zengquan

    2007-01-01

    We discuss two problems in the conventional approach for studying charge transport in molecular electronic devices that is based on the non-equilibrium Green's function formalism and density functional theory, i.e., the bound states and the numerical integration of the non-equilibrium density matrix. A scheme of filling the bound states in the bias window and a method of patching the non-equilibrium integration are proposed, both of which are referred to as the non-equilibrium correction. The discussion is illustrated by means of calculations on a model system consisting of a 4,4 bipyridine molecule connected to two semi-infinite gold monatomic chains

  18. Calculating the Entropy of Solid and Liquid Metals, Based on Acoustic Data

    Science.gov (United States)

    Tekuchev, V. V.; Kalinkin, D. P.; Ivanova, I. V.

    2018-05-01

    The entropies of iron, cobalt, rhodium, and platinum are studied for the first time, based on acoustic data and using the Debye theory and rigid-sphere model, from 298 K up to the boiling point. A formula for the melting entropy of metals is validated. Good agreement between the research results and the literature data is obtained.

  19. Tunable hydrogen storage in magnesium-transition metal compounds: first-principles calculations

    NARCIS (Netherlands)

    Er, S.; Tiwari, Dhirendra; Tiwari, D.; de Wijs, Gilles A.; Brocks, G.

    2009-01-01

    Magnesium dihydride (MgH2) stores 7.7 wt % hydrogen but it suffers from a high thermodynamic stability and slow (de)hydrogenation kinetics. Alloying Mg with lightweight transition metals (TM) (=Sc,Ti,V,Cr) aims at improving the thermodynamic and kinetic properties. We study the structure and

  20. Thermal transport across metal silicide-silicon interfaces: First-principles calculations and Green's function transport simulations

    Science.gov (United States)

    Sadasivam, Sridhar; Ye, Ning; Feser, Joseph P.; Charles, James; Miao, Kai; Kubis, Tillmann; Fisher, Timothy S.

    2017-02-01

    Heat transfer across metal-semiconductor interfaces involves multiple fundamental transport mechanisms such as elastic and inelastic phonon scattering, and electron-phonon coupling within the metal and across the interface. The relative contributions of these different transport mechanisms to the interface conductance remains unclear in the current literature. In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of the different scattering mechanisms to the thermal interface conductance of epitaxial CoSi2-Si interfaces. An important development in the present work is the direct computation of interfacial bonding from density functional perturbation theory (DFPT) and hence the avoidance of commonly used "mixing rules" to obtain the cross-interface force constants from bulk material force constants. Another important algorithmic development is the integration of the recursive Green's function (RGF) method with Büttiker probe scattering that enables computationally efficient simulations of inelastic phonon scattering and its contribution to the thermal interface conductance. First-principles calculations of electron-phonon coupling reveal that cross-interface energy transfer between metal electrons and atomic vibrations in the semiconductor is mediated by delocalized acoustic phonon modes that extend on both sides of the interface, and phonon modes that are localized inside the semiconductor region of the interface exhibit negligible coupling with electrons in the metal. We also provide a direct comparison between simulation predictions and experimental measurements of thermal interface conductance of epitaxial CoSi2-Si interfaces using the time-domain thermoreflectance technique. Importantly, the experimental results, performed across a wide temperature range, only agree well with

  1. Metal-insulator transition in tin doped indium oxide (ITO thin films: Quantum correction to the electrical conductivity

    Directory of Open Access Journals (Sweden)

    Deepak Kumar Kaushik

    2017-01-01

    Full Text Available Tin doped indium oxide (ITO thin films are being used extensively as transparent conductors in several applications. In the present communication, we report the electrical transport in DC magnetron sputtered ITO thin films (prepared at 300 K and subsequently annealed at 673 K in vacuum for 60 minutes in low temperatures (25-300 K. The low temperature Hall effect and resistivity measurements reveal that the ITO thin films are moderately dis-ordered (kFl∼1; kF is the Fermi wave vector and l is the electron mean free path and degenerate semiconductors. The transport of charge carriers (electrons in these disordered ITO thin films takes place via the de-localized states. The disorder effects lead to the well-known ‘metal-insulator transition’ (MIT which is observed at 110 K in these ITO thin films. The MIT in ITO thin films is explained by the quantum correction to the conductivity (QCC; this approach is based on the inclusion of quantum-mechanical interference effects in Boltzmann’s expression of the conductivity of the disordered systems. The insulating behaviour observed in ITO thin films below the MIT temperature is attributed to the combined effect of the weak localization and the electron-electron interactions.

  2. Metal-insulator transition in tin doped indium oxide (ITO) thin films: Quantum correction to the electrical conductivity

    Science.gov (United States)

    Kaushik, Deepak Kumar; Kumar, K. Uday; Subrahmanyam, A.

    2017-01-01

    Tin doped indium oxide (ITO) thin films are being used extensively as transparent conductors in several applications. In the present communication, we report the electrical transport in DC magnetron sputtered ITO thin films (prepared at 300 K and subsequently annealed at 673 K in vacuum for 60 minutes) in low temperatures (25-300 K). The low temperature Hall effect and resistivity measurements reveal that the ITO thin films are moderately dis-ordered (kFl˜1; kF is the Fermi wave vector and l is the electron mean free path) and degenerate semiconductors. The transport of charge carriers (electrons) in these disordered ITO thin films takes place via the de-localized states. The disorder effects lead to the well-known `metal-insulator transition' (MIT) which is observed at 110 K in these ITO thin films. The MIT in ITO thin films is explained by the quantum correction to the conductivity (QCC); this approach is based on the inclusion of quantum-mechanical interference effects in Boltzmann's expression of the conductivity of the disordered systems. The insulating behaviour observed in ITO thin films below the MIT temperature is attributed to the combined effect of the weak localization and the electron-electron interactions.

  3. A novel method for calculating the dynamic capillary force and correcting the pressure error in micro-tube experiment.

    Science.gov (United States)

    Wang, Shuoliang; Liu, Pengcheng; Zhao, Hui; Zhang, Yuan

    2017-11-29

    Micro-tube experiment has been implemented to understand the mechanisms of governing microcosmic fluid percolation and is extensively used in both fields of micro electromechanical engineering and petroleum engineering. The measured pressure difference across the microtube is not equal to the actual pressure difference across the microtube. Taking into account the additional pressure losses between the outlet of the micro tube and the outlet of the entire setup, we propose a new method for predicting the dynamic capillary pressure using the Level-set method. We first demonstrate it is a reliable method for describing microscopic flow by comparing the micro-model flow-test results against the predicted results using the Level-set method. In the proposed approach, Level-set method is applied to predict the pressure distribution along the microtube when the fluids flow along the microtube at a given flow rate; the microtube used in the calculation has the same size as the one used in the experiment. From the simulation results, the pressure difference across a curved interface (i.e., dynamic capillary pressure) can be directly obtained. We also show that dynamic capillary force should be properly evaluated in the micro-tube experiment in order to obtain the actual pressure difference across the microtube.

  4. Revision to the humidity correction equation in the calculation formulae of the air refractive index based on a phase step interferometer with three frequency-stabilized lasers

    International Nuclear Information System (INIS)

    Chen, Qianghua; Zhang, Mengce; Liu, Shuaijie; He, Yongxi; Luo, Huifu; Luo, Jun; Lv, Weiwei

    2016-01-01

    At present the formulae proposed by G Boensch and E Potulski in 1998 (Boensch and Potulski 1998 Metrologia 35 133–9) are mostly used to calculate the air refractive index. However, the humidity correction equation in the formulae is derived by using the light source of a Cd lamp whose light frequency stability is poor and at a narrow temperature range, around 20 °C. So it is no longer suitable in present optical precision measurements. To solve this problem, we propose a refractive index measurement system based on phase step interferometer with three frequency stabilized lasers (532 nm, 633 nm, 780 nm), corrected coefficients of the humidity are measured and a corresponding revised humidity correction equation is acquired. Meanwhile, the application temperature range is extended from 14.6 °C to 25.0 °C. The experiment comparison results at the temperature of 22.2–23.2 °C show the accuracy by the presented equation is better than that of Boensch and Potulski. (paper)

  5. Local electronic structure at organic–metal interface studied by UPS, MAES, and first-principles calculation

    Energy Technology Data Exchange (ETDEWEB)

    Aoki, M., E-mail: cmaoki@mail.ecc.u-tokyo.ac.jp; Masuda, S.

    2015-10-01

    Understanding and controlling local electronic structures at organic–metal interfaces are crucial for fabricating novel organic-based electronics, as in the case of heterojunctions in semiconductor devices. Here, we report recent studies of valence electronic states at organic–metal interfaces (especially those near the Fermi level of a metal substrate) by the combined analysis of ultraviolet photoemission spectroscopy (UPS), metastable atom electron spectroscopy (MAES), and first-principles calculations. New electronic states in the HOMO (highest occupied molecular orbital)–LUMO (lowest unoccupied molecular orbital) gap formed at an organic–metal interface are classified as a chemisorption-induced gap state (CIGS) and a complex-based gap state (CBGS). The CIGS is further characterized by an asymptotic feature of the metal wave function in the chemisorbed species. The CIGSs in alkanethiolates on Pt(1 1 1) and C{sub 60} on Pt(1 1 1) can be regarded as damping and propagating types, respectively. The CBGSs in K-doped dibenzopentacene (DBP) are composed of DBP-derived MOs and K sp states and distributed over the complex film. No metallic structures were found in the K{sub 1}DBP and K{sub 3}DBP phases, suggesting that they are Mott–Hubbard insulators due to strong electron correlation. The local electronic structures of a pentacene film bridged by Au electrodes under bias voltages were examined by an FET-like specimen. The pentacene-derived bands were steeply shifted at the positively biased electrode, reflecting the p-type character of the film.

  6. Analysis of the electronic structures of 3d transition metals doped CuGaS2 based on DFT calculations

    International Nuclear Information System (INIS)

    Zhao Zongyan; Zhou Dacheng; Yi Juan

    2014-01-01

    3d transition metals doped CuGaS 2 are considered as possible absorbing material candidates for intermediated band thin film solar cells. The electronic structure and optical properties of 3d transition metals doped CuGaS 2 are investigated by using density functional theory calculations with the GGA + U method in the present work. The doping with 3d transition metals does not obviously change the crystal structure, band gap, and optical absorption edge of the CuGaS 2 host. However, in the case of CuGa 1−x TM x S 2 (TM = Ti, V, Cr, Fe, and Ni), there is at least one distinct isolated impurity energy level in the band gap, and the optical absorption is enhanced in the ultraviolet-light region. Therefore, these materials are ideal absorber material candidates for intermediated band thin film solar cells. The calculated results are very well consistent with experimental observations, and could better explain them. (semiconductor materials)

  7. Crystal structures, stability, electronic and elastic properties of 4d and 5d transition metal monoborides: First-principles calculations

    International Nuclear Information System (INIS)

    Wang, Y.; Chen, W.; Chen, X.; Liu, H.Y.; Ding, Z.H.; Ma, Y.M.; Wang, X.D.; Cao, Q.P.; Jiang, J.Z.

    2012-01-01

    Highlights: ► Changes from NaCl-, WC- to anti-NiAs-type structures are for 4d and 5d metal monoborides. ► Vickers hardnesses of monoborides are relatively low. ► B-vacancies cause the difference in lattice parameters for IrB and PtB. ► Nonstoichiometric IrB and PtB phases synthesized. - Abstract: The crystal structures, stability, electronic and elastic properties of 4d and 5d transition metal monoborides have been studied by first principles calculations. It is found that NaCl-type ZrB, NbB, MoB, HfB, TaB and WB, WC-type TcB, RuB, ReB, OsB and IrB, and anti-NiAs-type RhB and PdB are thermodynamically stable at zero pressure. They all are metallic. The Vickers hardnesses of these monoborides are relatively low as compared with monocarbides and mononitrides. It is clarified that the presence of B-vacancies is the origin for the difference of lattice parameters between theoretical and experimental results for WC-type IrB and anti-NiAs-type PtB while IrB and PtB with stoichiometry from calculations are revealed to be mechanically unstable and dynamically unstable, respectively.

  8. Crystal structures, stability, electronic and elastic properties of 4d and 5d transition metal monoborides: First-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Y.; Chen, W. [International Center for New-Structured Materials (ICNSM), Zhejiang University, and Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Chen, X.; Liu, H.Y. [State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China); Ding, Z.H.; Ma, Y.M. [State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, Jilin University, Changchun 130012 (China); Wang, X.D.; Cao, Q.P. [International Center for New-Structured Materials (ICNSM), Zhejiang University, and Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Jiang, J.Z., E-mail: jiangjz@zju.edu.cn [International Center for New-Structured Materials (ICNSM), Zhejiang University, and Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China)

    2012-10-15

    Highlights: Black-Right-Pointing-Pointer Changes from NaCl-, WC- to anti-NiAs-type structures are for 4d and 5d metal monoborides. Black-Right-Pointing-Pointer Vickers hardnesses of monoborides are relatively low. Black-Right-Pointing-Pointer B-vacancies cause the difference in lattice parameters for IrB and PtB. Black-Right-Pointing-Pointer Nonstoichiometric IrB and PtB phases synthesized. - Abstract: The crystal structures, stability, electronic and elastic properties of 4d and 5d transition metal monoborides have been studied by first principles calculations. It is found that NaCl-type ZrB, NbB, MoB, HfB, TaB and WB, WC-type TcB, RuB, ReB, OsB and IrB, and anti-NiAs-type RhB and PdB are thermodynamically stable at zero pressure. They all are metallic. The Vickers hardnesses of these monoborides are relatively low as compared with monocarbides and mononitrides. It is clarified that the presence of B-vacancies is the origin for the difference of lattice parameters between theoretical and experimental results for WC-type IrB and anti-NiAs-type PtB while IrB and PtB with stoichiometry from calculations are revealed to be mechanically unstable and dynamically unstable, respectively.

  9. Calculation of radiative corrections to virtual compton scattering - absolute measurement of the energy of Jefferson Lab. electron beam (hall A) by a magnetic method: arc project

    International Nuclear Information System (INIS)

    Marchand, D.

    1998-11-01

    This thesis presents the radiative corrections to the virtual compton scattering and the magnetic method adopted in the Hall A at Jefferson Laboratory, to measure the electrons beam energy with an accuracy of 10 4 . The virtual compton scattering experiments allow the access to the generalised polarizabilities of the protons. The extraction of these polarizabilities is obtained by the experimental and theoretical cross sections comparison. That's why the systematic errors and the radiative effects of the experiments have to be controlled very seriously. In this scope, a whole calculation of the internal radiative corrections has been realised in the framework of the quantum electrodynamic. The method of the dimensional regularisation has been used to the treatment of the ultraviolet and infra-red divergences. The absolute measure method of the energy, takes into account the magnetic deviation, made up of eight identical dipoles. The energy is determined from the deviation angle calculation of the beam and the measure of the magnetic field integral along the deviation

  10. A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems.

    Science.gov (United States)

    Kruse, Holger; Grimme, Stefan

    2012-04-21

    A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in molecular systems is presented. An atom pair-wise potential corrects for the inter- and intra-molecular BSSE in supermolecular Hartree-Fock (HF) or density functional theory (DFT) calculations. This geometrical counterpoise (gCP) denoted scheme depends only on the molecular geometry, i.e., no input from the electronic wave-function is required and hence is applicable to molecules with ten thousands of atoms. The four necessary parameters have been determined by a fit to standard Boys and Bernadi counterpoise corrections for Hobza's S66×8 set of non-covalently bound complexes (528 data points). The method's target are small basis sets (e.g., minimal, split-valence, 6-31G*), but reliable results are also obtained for larger triple-ζ sets. The intermolecular BSSE is calculated by gCP within a typical error of 10%-30% that proves sufficient in many practical applications. The approach is suggested as a quantitative correction in production work and can also be routinely applied to estimate the magnitude of the BSSE beforehand. The applicability for biomolecules as the primary target is tested for the crambin protein, where gCP removes intramolecular BSSE effectively and yields conformational energies comparable to def2-TZVP basis results. Good mutual agreement is also found with Jensen's ACP(4) scheme, estimating the intramolecular BSSE in the phenylalanine-glycine-phenylalanine tripeptide, for which also a relaxed rotational energy profile is presented. A variety of minimal and double-ζ basis sets combined with gCP and the dispersion corrections DFT-D3 and DFT-NL are successfully benchmarked on the S22 and S66 sets of non-covalent interactions. Outstanding performance with a mean absolute deviation (MAD) of 0.51 kcal/mol (0.38 kcal/mol after D3-refit) is obtained at the gCP-corrected HF-D3/(minimal basis) level for the S66 benchmark. The gCP-corrected B3LYP-D3/6-31G* model

  11. A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

    Science.gov (United States)

    Kruse, Holger; Grimme, Stefan

    2012-04-01

    A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in molecular systems is presented. An atom pair-wise potential corrects for the inter- and intra-molecular BSSE in supermolecular Hartree-Fock (HF) or density functional theory (DFT) calculations. This geometrical counterpoise (gCP) denoted scheme depends only on the molecular geometry, i.e., no input from the electronic wave-function is required and hence is applicable to molecules with ten thousands of atoms. The four necessary parameters have been determined by a fit to standard Boys and Bernadi counterpoise corrections for Hobza's S66×8 set of non-covalently bound complexes (528 data points). The method's target are small basis sets (e.g., minimal, split-valence, 6-31G*), but reliable results are also obtained for larger triple-ζ sets. The intermolecular BSSE is calculated by gCP within a typical error of 10%-30% that proves sufficient in many practical applications. The approach is suggested as a quantitative correction in production work and can also be routinely applied to estimate the magnitude of the BSSE beforehand. The applicability for biomolecules as the primary target is tested for the crambin protein, where gCP removes intramolecular BSSE effectively and yields conformational energies comparable to def2-TZVP basis results. Good mutual agreement is also found with Jensen's ACP(4) scheme, estimating the intramolecular BSSE in the phenylalanine-glycine-phenylalanine tripeptide, for which also a relaxed rotational energy profile is presented. A variety of minimal and double-ζ basis sets combined with gCP and the dispersion corrections DFT-D3 and DFT-NL are successfully benchmarked on the S22 and S66 sets of non-covalent interactions. Outstanding performance with a mean absolute deviation (MAD) of 0.51 kcal/mol (0.38 kcal/mol after D3-refit) is obtained at the gCP-corrected HF-D3/(minimal basis) level for the S66 benchmark. The gCP-corrected B3LYP-D3/6-31G* model

  12. First-principles calculation of electric field gradients in metals, semiconductors, and insulators

    Energy Technology Data Exchange (ETDEWEB)

    Zwanziger, J.W. [Dalhousie Univ, Dept Chem, Halifax, NS (Canada); Dalhousie Univ, Inst Res Mat, Halifax, NS (Canada); Torrent, M. [CEA Bruyeres-le-Chatel, Dept Phys Theor and Appl, Bruyeres 91 (France)

    2008-07-01

    A scheme for computing electric field gradients within the projector augmented wave (PAW) formalism of density functional theory is presented. On the basis of earlier work (M. Profeta, F. Mauri, C.J. Pickard, J. Am. Chem. Soc. 125, 541, 2003) the present implementation handles metallic cases as well as insulators and semiconductors with equal efficiency. Details of the implementation, as well as applications and the discussion of the limitations of the PAW method for computing electric field gradients are presented. (authors)

  13. Optical Coherence Tomography–Based Corneal Power Measurement and Intraocular Lens Power Calculation Following Laser Vision Correction (An American Ophthalmological Society Thesis)

    Science.gov (United States)

    Huang, David; Tang, Maolong; Wang, Li; Zhang, Xinbo; Armour, Rebecca L.; Gattey, Devin M.; Lombardi, Lorinna H.; Koch, Douglas D.

    2013-01-01

    Purpose: To use optical coherence tomography (OCT) to measure corneal power and improve the selection of intraocular lens (IOL) power in cataract surgeries after laser vision correction. Methods: Patients with previous myopic laser vision corrections were enrolled in this prospective study from two eye centers. Corneal thickness and power were measured by Fourier-domain OCT. Axial length, anterior chamber depth, and automated keratometry were measured by a partial coherence interferometer. An OCT-based IOL formula was developed. The mean absolute error of the OCT-based formula in predicting postoperative refraction was compared to two regression-based IOL formulae for eyes with previous laser vision correction. Results: Forty-six eyes of 46 patients all had uncomplicated cataract surgery with monofocal IOL implantation. The mean arithmetic prediction error of postoperative refraction was 0.05 ± 0.65 diopter (D) for the OCT formula, 0.14 ± 0.83 D for the Haigis-L formula, and 0.24 ± 0.82 D for the no-history Shammas-PL formula. The mean absolute error was 0.50 D for OCT compared to a mean absolute error of 0.67 D for Haigis-L and 0.67 D for Shammas-PL. The adjusted mean absolute error (average prediction error removed) was 0.49 D for OCT, 0.65 D for Haigis-L (P=.031), and 0.62 D for Shammas-PL (P=.044). For OCT, 61% of the eyes were within 0.5 D of prediction error, whereas 46% were within 0.5 D for both Haigis-L and Shammas-PL (P=.034). Conclusions: The predictive accuracy of OCT-based IOL power calculation was better than Haigis-L and Shammas-PL formulas in eyes after laser vision correction. PMID:24167323

  14. Calculation of the magnetic anisotropy energy and finite-temperature magnetic properties of transition-metal films

    International Nuclear Information System (INIS)

    Garibay-Alonso, R; Villasenor-Gonzalez, P; Dorantes-Davila, J; Pastor, G M

    2004-01-01

    The magnetic anisotropy energy at the interface (IMAE) of Co films deposited on the Pd(111) surface are determined in the framework of a self-consistent, real-space tight-binding method at zero temperature. Significant spin moments are induced at the Pd atoms at the interface which have an important influence on the observed reorientation transitions as a function of Co film thickness. Film-substrate hybridizations are therefore crucial for the magneto-anisotropic behaviour of thin transition-metal films deposited on metallic non-magnetic substrates. Furthermore, using a real-space recursive expansion of the local Green function and within the virtual-crystal approximation we calculate the magnetization curves and the Curie temperature T C for free-standing Fe films

  15. Preliminary Criticality Calculation on Conceptual Deep Borehole Disposal System for Trans-metal Waste during Operational Phase

    International Nuclear Information System (INIS)

    Kim, In Young; Choi, Heui Joo; Cho, Dong Geun

    2013-01-01

    The primary function of any repository is to prevent spreading of dangerous materials into surrounding environment. In the case of high-level radioactive waste repository, radioactive material must be isolated and retarded during sufficient decay time to minimize radiation hazard to human and surrounding environment. Sub-criticality of disposal canister and whole disposal system is minimum requisite to prevent multiplication of radiation hazard. In this study, criticality of disposal canister and DBD system for trans-metal waste is calculated to check compliance of sub-criticality. Preliminary calculation on criticality of conceptual deep borehole disposal system and its canister for trans-metal waste during operational phase is conducted in this study. Calculated criticalities at every temperature are under sub-criticalities and criticalities of canister and DBD system considering temperature are expected to become 0.34932 and 0.37618 approximately. There are obvious limitations in this study. To obtain reliable data, exact elementary composition of each component, system component temperature must be specified and applied, and then proper cross section according to each component temperature must be adopted. However, many assumptions, for example simplified elementary concentration and isothermal component temperature, are adopted in this study. Improvement of these data must be conducted in the future work to progress reliability. And, post closure criticality analyses including geo, thermal, hydro, mechanical, chemical mechanism, especially fissile material re-deposition by precipitation and sorption, must be considered to ascertain criticality safety of DBD system as a future work

  16. Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

    International Nuclear Information System (INIS)

    Hay, P.J.; Wadt, W.R.

    1985-01-01

    Ab initio effective core potentials (ECP's) have been generated to replace the Coulomb, exchange, and core-orthogonality effects of the chemically inert core electron in the transition metal atoms Sc to Hg. For the second and third transition series relative ECP's have been generated which also incorporate the mass--velocity and Darwin relativistic effects into the potential. The ab initio ECP's should facilitate valence electron calculations on molecules containing transition-metal atoms with accuracies approaching all-electron calculations at a fraction of the computational cost. Analytic fits to the potentials are presented for use in multicenter integral evaluation. Gaussian orbital valence basis sets are developed for the (3d,4s,4p), (4d,5s,5p), and (5d,6s,6p) orbitals of the first, second, and third transition series atoms, respectively. All-electron and valence-electron atomic excitation energies are also compared for the low-lying states of Sc--Hg, and the valence-electron calculations are found to reproduce the all-electron excitation energies (typically within a few tenths of an eV)

  17. Electronic, vibrational and related properties of group IV metal oxides by ab initio calculations

    International Nuclear Information System (INIS)

    Leite Alves, H.W.; Silva, C.C.; Lino, A.T.; Borges, P.D.; Scolfaro, L.M.R.; Silva, E.F. da

    2008-01-01

    We present our theoretical results for the structural, electronic, vibrational and optical properties of MO 2 (M = Sn, Zr, Hf and Ti) obtained by first-principles calculations. Relativistic effects are demonstrated to be important for a realistic description of the detailed structure of the electronic frequency-dependent dielectric function, as well as of the carrier effective masses. Based on our results, we found that the main contribution of the high values calculated for the oxides dielectric constants arises from the vibrational properties of these oxides, and the vibrational static dielectric constant values diminish with increasing pressure

  18. Study of half-metallic behavior in Sr2CoWO6 perovskite by ab initio DFT calculations

    International Nuclear Information System (INIS)

    Bonilla, M.; Landinez Tellez, D.A.; Arbey Rodriguez, J.; Aguiar, J. Albino; Roa-Rojas, J.

    2008-01-01

    In this work, we report several ab initio calculations performed for Sr 2 CoWO 6 by means of the density functional theory and the linearized augmented plane wave method for both spin orientations. For calculations, the exchange and correlation potential were treated into the generalized gradient approximation, which permits to consider from the beginning the difference between the electronic densities for both up and down spin orientations. The densities of states are calculated by the histogram method and the positions of Fermi levels are found by integrating over the density of states for both spin configurations. Our results reveal that Sr 2 CoWO 6 material behaves as insulators for the spin-up orientation and conductor for the spin down, as expected for the half-metallic systems. Results of partial densities of states permit to conclude that the conduction band has predominant contributions of d x 2 -y 2 and d xz+yz states of Co for the spin-down orientation. A magnetic moment of 3 μ B was calculated. From the Murnaghan equation state, we also calculate the cell dimensions that minimize the total energy for several configurations

  19. Synthesis, crystal structure and DFT calculations of a new Hg (II) metal-organic polymer

    Czech Academy of Sciences Publication Activity Database

    Mirtamizdoust, B.; Roodsari, M.S.; Shaabani, B.; Dušek, Michal; Fejfarová, Karla

    2016-01-01

    Roč. 15, č. 3 (2016), s. 257-266 ISSN 1024-1221 Grant - others:AV ČR(CZ) Praemium Academiae Institutional support: RVO:68378271 Keywords : mercury (II) iodide * coordination polymer * square planar * tetrahedral geometry * density functional calculation Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.565, year: 2016

  20. Band-structure calculations of noble-gas and alkali halide solids using accurate Kohn-Sham potentials with self-interaction correction

    International Nuclear Information System (INIS)

    Li, Y.; Krieger, J.B.; Norman, M.R.; Iafrate, G.J.

    1991-01-01

    The optimized-effective-potential (OEP) method and a method developed recently by Krieger, Li, and Iafrate (KLI) are applied to the band-structure calculations of noble-gas and alkali halide solids employing the self-interaction-corrected (SIC) local-spin-density (LSD) approximation for the exchange-correlation energy functional. The resulting band gaps from both calculations are found to be in fair agreement with the experimental values. The discrepancies are typically within a few percent with results that are nearly the same as those of previously published orbital-dependent multipotential SIC calculations, whereas the LSD results underestimate the band gaps by as much as 40%. As in the LSD---and it is believed to be the case even for the exact Kohn-Sham potential---both the OEP and KLI predict valence-band widths which are narrower than those of experiment. In all cases, the KLI method yields essentially the same results as the OEP

  1. In vitro versus in vivo protein digestibility techniques for calculating PDCAAS (protein digestibility-corrected amino acid score) applied to chickpea fractions.

    Science.gov (United States)

    Tavano, Olga Luisa; Neves, Valdir Augusto; da Silva Júnior, Sinézio Inácio

    2016-11-01

    Seven different in vitro methods to determine the protein digestibility for chickpea proteins were considered and also the application of these methodologies for calculating PDCAAS (protein digestibility-corrected amino acid score), seeking their correlations with the in vivo methodology. In vitro digestibility of raw and heated samples were determined using pepsin-pancreatin hydrolysis, considering soluble nitrogen via Kjeldahl (ppKJ) and hydrolysed peptide linkages using trinitrobenzenesulfonic acid and o-phthaldialdehyde. In vitro digestibility was also determined using trypsin, chymotrypsin and peptidase (3-Enz) or trypsin, chymotrypsin, peptidase and pronase solution (4-Enz). None of the correlations between in vitro and in vivo digestibilities were significant (at p<0.0500), but, strong correlations were observed between PDCAAS calculated by in vitro and in vivo results. PDCAAS-ppKJ, PDCAAS-3-Enz and PDCAAS-4-Enz presented the highest correlations with in vivo method, r=0.9316, 0.9442 and 0.9649 (p<0.0500), respectively. The use of in vitro methods for calculating PDCAAS may be promising and deserves more discussions. Copyright © 2016 Elsevier Ltd. All rights reserved.

  2. Simple nonempirical calculations of the zero-field splitting in transition metal systems: I. The Ni(II)-water complexes

    International Nuclear Information System (INIS)

    Ribbing, C.; Odelius, M.; Laaksonen, A.; Kowalewski, J.; Roos, B.

    1990-01-01

    A simple nonempirical scheme is presented for calculating the splittings of ground state multiplets (the zero-field splitting) is transition metal complexes. The method employs single reference, single excitation CI calculations based on open-shell RHF. The spin-orbit coupling is described using an effective one-electron, one-center operators. The method is applied to the triplet state Ni(II) complexes with one to six water molecules. the validity of the second-order perturbation theory approach and of the spin-Hamiltonian formalism is found to be limited to slightly distorted octahedral systems. Generally, small changes in the geometries of the complexes are found to cause substantial variations of the splitting pattern

  3. Relation between calculated Lennard-Jones potential and thermal stability of Cu-based bulk metallic glasses

    International Nuclear Information System (INIS)

    Lin, T.; Bian, X.F.; Jiang, J.

    2006-01-01

    Two metallic bulk glasses, Cu 60 Zr 30 Ti 10 and Cu 47 Ti 33 Zr 11 Ni 8 Si 1 , with a diameter of 3 mm were prepared by copper mold casting method. Dilatometric measurement was carried out on the two glassy alloys to obtain information about the average nearest-neighbour distance r 0 and the effective depth of pair potential V 0 . By assuming a Lennard-Jones potential, r 0 and V 0 were calculated to be 0.28 nm and 0.16 eV for Cu 60 Zr 30 Ti 10 and 0.27 nm and 0.13 eV for Cu 47 Ti 33 Zr 11 Ni 8 Si 1 , respectively. It was found that the glassy alloy Cu 60 Zr 30 Ti 10 was more stable than Cu 47 Ti 33 Zr 11 Ni 8 Si 1 against heating from both experiment and calculation

  4. The Kubo-Greenwood calculation of conductivity of the simple and non-simple liquid metals in a wide temperature range

    International Nuclear Information System (INIS)

    Sobolev, A N; Mirzoev, A A

    2008-01-01

    We calculated the temperature dependences of electroconductivity for the different metals, such as alkalis (caesium), transition metals (iron), and mercury by Kubo-Greenwood formula. Atomic models of 1000-4000 atoms were obtained by Shommers method using the data of diffractional experiments for the wide temperature range. The electronic structure and interaction parameters for supercells of 30-50 atoms were got by LMTO method. The recursion method was used for the calculation of DOS and diffusivity quotients. The lowering of the DOS at the Fermi level was carefully examined. The results obtained are in good agreement with other authors' in views on the nature of the metal-nonmetal transition in different liquid metals. The calculated DOS and conductivity for all metals match the experimental data well

  5. Quantum mechanical calculation of the adsorption of hydrogen isotopes on metallic nickel

    International Nuclear Information System (INIS)

    Zhu Zhenghe; Liu Youcheng; Wang Hongyan; Jiang Gang; Tan Mingliang

    1998-01-01

    The electronic ground state of NiH, NiD and NiT is derived to be 2 Σ + based on atomic and molecular reaction statics, then, energy E, heat capacity at constant volume C V and entropy S of these molecules have been calculated using QCISD/6-311G ** method. considering the characteristics of different motion types, the electronic and vibrational energy or entropy of molecule are assumed to be the corresponding values of their solid states. Then, it is easy to calculate ΔH degree, ΔS degree, ΔG degree and equilibrium pressure and examine the isotopic effect. The present method is somehow applicable to theoretical study on the storage-hydrogen materials

  6. Basis set convergence on static electric dipole polarizability calculations of alkali-metal clusters

    International Nuclear Information System (INIS)

    Souza, Fabio A. L. de; Jorge, Francisco E.

    2013-01-01

    A hierarchical sequence of all-electron segmented contracted basis sets of double, triple and quadruple zeta valence qualities plus polarization functions augmented with diffuse functions for the atoms from H to Ar was constructed. A systematic study of basis sets required to obtain reliable and accurate values of static dipole polarizabilities of lithium and sodium clusters (n = 2, 4, 6 and 8) at their optimized equilibrium geometries is reported. Three methods are examined: Hartree-Fock (HF), second-order Moeller-Plesset perturbation theory (MP2), and density functional theory (DFT). By direct calculations or by fitting the directly calculated values through one extrapolation scheme, estimates of the HF, MP2 and DFT complete basis set limits were obtained. Comparison with experimental and theoretical data reported previously in the literature is done (author)

  7. Calculation of force and time of contact formation at diffusion metal joining

    Energy Technology Data Exchange (ETDEWEB)

    Sukhanov, V E [Tsentral' nyj Nauchno-Issledovatel' skij Inst. Chernoj Metallurgii, Moscow (USSR); Grushevskij, A V [Moskovskij Stankoinstrumental' nyj Inst., Moscow (USSR); Surovtsev, A P

    1989-03-01

    An analytical model of contact for mation at diffusion joining is suggested. It is based on the introduction of a rough surface with roughnesses in the form of absolutely rigid spherical segnunts into a smooth laminar body. Mathematical expressions, permitting to calculate maximum welding force (pressure) providing close contact of the surfaces welded and time for contact formation between rough surfaces joined, are obtained. Divergence of calculational and experimental data does not exceed 20%. It is confirmed that the most intensive formation of joining occurs in the initial period of welding -the stage of formation of a physical contact, when deformation processes proceed in tensively. Finite formation of a strength joint occurs at the stage of diffusion interaction.

  8. Basis set convergence on static electric dipole polarizability calculations of alkali-metal clusters

    Energy Technology Data Exchange (ETDEWEB)

    Souza, Fabio A. L. de; Jorge, Francisco E., E-mail: jorge@cce.ufes.br [Departamento de Fisica, Universidade Federal do Espirito Santo, 29060-900 Vitoria-ES (Brazil)

    2013-07-15

    A hierarchical sequence of all-electron segmented contracted basis sets of double, triple and quadruple zeta valence qualities plus polarization functions augmented with diffuse functions for the atoms from H to Ar was constructed. A systematic study of basis sets required to obtain reliable and accurate values of static dipole polarizabilities of lithium and sodium clusters (n = 2, 4, 6 and 8) at their optimized equilibrium geometries is reported. Three methods are examined: Hartree-Fock (HF), second-order Moeller-Plesset perturbation theory (MP2), and density functional theory (DFT). By direct calculations or by fitting the directly calculated values through one extrapolation scheme, estimates of the HF, MP2 and DFT complete basis set limits were obtained. Comparison with experimental and theoretical data reported previously in the literature is done (author)

  9. Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra.

    Science.gov (United States)

    Pinjari, Rahul V; Delcey, Mickaël G; Guo, Meiyuan; Odelius, Michael; Lundberg, Marcus

    2016-02-15

    The restricted active-space (RAS) approach can accurately simulate metal L-edge X-ray absorption spectra of first-row transition metal complexes without the use of any fitting parameters. These characteristics provide a unique capability to identify unknown chemical species and to analyze their electronic structure. To find the best balance between cost and accuracy, the sensitivity of the simulated spectra with respect to the method variables has been tested for two models, [FeCl6 ](3-) and [Fe(CN)6 ](3-) . For these systems, the reference calculations give deviations, when compared with experiment, of ≤1 eV in peak positions, ≤30% for the relative intensity of major peaks, and ≤50% for minor peaks. When compared with these deviations, the simulated spectra are sensitive to the number of final states, the inclusion of dynamical correlation, and the ionization potential electron affinity shift, in addition to the selection of the active space. The spectra are less sensitive to the quality of the basis set and even a double-ζ basis gives reasonable results. The inclusion of dynamical correlation through second-order perturbation theory can be done efficiently using the state-specific formalism without correlating the core orbitals. Although these observations are not directly transferable to other systems, they can, together with a cost analysis, aid in the design of RAS models and help to extend the use of this powerful approach to a wider range of transition metal systems. © 2015 Wiley Periodicals, Inc.

  10. Two simple methods for calculating the penetration time of a longitudinal magnetic field through the wall of a metallic tube

    International Nuclear Information System (INIS)

    Jimenez D, H.; Colunga S, S.; Lopez C, R.; Melendez L, L.; Ramos S, J.; Cabral P, A.; Gonzalez T, L.; Chavez A, E.; Valencia A, R.

    1991-06-01

    Two simple and fast methods to calculate the penetration time of a longitudinal magnetic field through the wall of a long metallic tube of circular cross section are presented. The first method is based upon the proposition of an 'effective penetration thickness' given by the polar angle average of all possible straight-line transverse penetration paths of field lines through the tube wall. This method provides a quick calculation that yields a remarkably good approximation to experimental and reported values of the penetration time. In the second method the tube is considered as a RL circuit. Thus the penetration time is given by the ratio L T /R T where L T is the inductance of the tube considered as a one turn coil, and R T is the tube resistance. This method is faster to apply than the previous one but the values obtained provide only a rough approximation to the penetration time. Applications of the two methods are given for the tokamak chambers of the Japanese 'HYBTOK', the Brazilian 'TBR' and the Mexican 'Novillo'. The resulting values of the penetration time approximate very well to the reported ones in the first two cases and to the experimental one in the last. The methods are also applied to calculate the penetration time in two long tubes, one of aluminum and other of copper. Calculated values approximate very well to measured values. (Author)

  11. Polarization Dependent Bulk-sensitive Valence Band Photoemission Spectroscopy and Density Functional Theory Calculations: Part I. 3d Transition Metals

    Science.gov (United States)

    Ueda, Shigenori; Hamada, Ikutaro

    2017-12-01

    The X-ray polarization dependent valence band HAXPES spectra of 3d transition metals (TMs) of Ti-Zn were measured to investigate the orbital resolved electronic structures by utilizing that the fact the photoionization cross-section of the atomic orbitals strongly depends on the experimental geometry. We have calculated the HAXPES spectra, which correspond to the cross-section weighted densities of states (CSW-DOSs), where the DOSs were obtained by the density functional theory calculations, and we have determined the relative photoionization cross-sections of the 4s and 4p orbitals to the 3d orbital in the 3d TMs. The experimentally obtained bulk-sensitive 3d and 4s DOSs were good agreement with the calculated DOSs in Ti, V, Cr, and Cu. In contrast, the deviations between the experimental and calculated 3d DOSs for Mn, Fe, Co, Ni were found, suggesting that the electron correlation plays an important role in the electronic structures for these materials.

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

    Science.gov (United States)

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

    2018-05-21

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

  13. Adsorption of metal-phthalocyanine molecules onto the Si(111) surface passivated by δ doping: Ab initio calculations

    Science.gov (United States)

    Veiga, R. G. A.; Miwa, R. H.; McLean, A. B.

    2016-03-01

    We report first-principles calculations of the energetic stability and electronic properties of metal-phthalocyanine (MPc) molecules (M = Cr, Mn, Fe, Co, Ni, Cu, and Zn) adsorbed on the δ -doped Si(111)-B (√{3 }×√{3 }) reconstructed surface. (i) It can be seen that CrPc, MnPc, FePc, and CoPc are chemically anchored to the topmost Si atom. (ii) Contrastingly, the binding of the NiPc, CuPc, and ZnPc molecules to the Si (111 ) -B (√{3 }×√{3 }) surface is exclusively ruled by van der Waals interactions, the main implication being that these molecules may diffuse and rearrange to form clusters and/or self-organized structures on this surface. The electronic structure calculations reveal that in point (i), owing to the formation of the metal-Si covalent bond, the net magnetic moment of the molecule is quenched by 1 μB , remaining unchanged in point (ii). In particular, the magnetic moment of CuPc (1 μB ) is preserved after adsorption. Finally, we verify that the formation of ZnPc, CuPc, and NiPc molecular (self-assembled) arrangements on the Si(111)-B (√{3 }×√{3 } ) surface is energetically favorable, in good agreement with recent experimental findings.

  14. Condensation and dissociation rates for gas phase metal clusters from molecular dynamics trajectory calculations

    Science.gov (United States)

    Yang, Huan; Goudeli, Eirini; Hogan, Christopher J.

    2018-04-01

    In gas phase synthesis systems, clusters form and grow via condensation, in which a monomer binds to an existing cluster. While a hard-sphere equation is frequently used to predict the condensation rate coefficient, this equation neglects the influences of potential interactions and cluster internal energy on the condensation process. Here, we present a collision rate theory-molecular dynamics simulation approach to calculate condensation probabilities and condensation rate coefficients. We use this approach to examine atomic condensation onto 6-56-atom Au and Mg clusters. The probability of condensation depends upon the initial relative velocity (v) between atom and cluster and the initial impact parameter (b). In all cases, there is a well-defined region of b-v space where condensation is highly probable, and outside of which the condensation probability drops to zero. For Au clusters with more than 10 atoms, we find that at gas temperatures in the 300-1200 K range, the condensation rate coefficient exceeds the hard-sphere rate coefficient by a factor of 1.5-2.0. Conversely, for Au clusters with 10 or fewer atoms and for 14- and 28-atom Mg clusters, as cluster equilibration temperature increases, the condensation rate coefficient drops to values below the hard-sphere rate coefficient. Calculations also yield the self-dissociation rate coefficient, which is found to vary considerably with gas temperature. Finally, calculations results reveal that grazing (high b) atom-cluster collisions at elevated velocity (>1000 m s-1) can result in the colliding atom rebounding (bounce) from the cluster surface or binding while another atom dissociates (replacement). The presented method can be applied in developing rate equations to predict material formation and growth rates in vapor phase systems.

  15. Improving the calculation of electron paramagnetic resonance hyperfine coupling tensors for d-block metals

    DEFF Research Database (Denmark)

    Hedegård, Erik Donovan; Kongsted, Jacob; Sauer, Stephan P. A.

    2012-01-01

    Calculation of hyperfine coupling constants (HFCs) of Electron Paramagnetic Resonance from first principles can be a beneficial compliment to experimental data in cases where the molecular structure is unknown. We have recently investigated basis set convergence of HFCs in d-block complexes...... and obtained a set of basis functions for the elements Sc–Zn, which were saturated with respect to both the Fermi contact and spin-dipolar components of the hyperfine coupling tensor [Hedeg°ard et al., J. Chem. Theory Comput., 2011, 7, pp. 4077-4087]. Furthermore, a contraction scheme was proposed leading...

  16. Fiber Bragg Gratings, IT Techniques and Strain Gauge Validation for Strain Calculation on Aged Metal Specimens

    Directory of Open Access Journals (Sweden)

    Ander Montero

    2011-01-01

    Full Text Available This paper studies the feasibility of calculating strains in aged F114 steel specimens with Fiber Bragg Grating (FBG sensors and infrared thermography (IT techniques. Two specimens have been conditioned under extreme temperature and relative humidity conditions making comparative tests of stress before and after aging using different adhesives. Moreover, a comparison has been made with IT techniques and conventional methods for calculating stresses in F114 steel. Implementation of Structural Health Monitoring techniques on real aircraft during their life cycle requires a study of the behaviour of FBG sensors and their wiring under real conditions, before using them for a long time. To simulate aging, specimens were stored in a climate chamber at 70 °C and 90% RH for 60 days. This study is framed within the Structural Health Monitoring (SHM and Non Destructuve Evaluation (NDE research lines, integrated into the avionics area maintained by the Aeronautical Technologies Centre (CTA and the University of the Basque Country (UPV/EHU.

  17. Combined hybrid functional and DFT+U calculations for metal chalcogenides

    Energy Technology Data Exchange (ETDEWEB)

    Aras, Mehmet; Kılıç, Çetin, E-mail: cetin-kilic@gyte.edu.tr [Department of Physics, Gebze Institute of Technology, Gebze, Kocaeli 41400 (Turkey)

    2014-07-28

    In the density-functional studies of materials with localized electronic states, the local/semilocal exchange-correlation functionals are often either combined with a Hubbard parameter U as in the LDA+U method or mixed with a fraction of exactly computed (Fock) exchange energy yielding a hybrid functional. Although some inaccuracies of the semilocal density approximations are thus fixed to a certain extent, the improvements are not sufficient to make the predictions agree with the experimental data. Here, we put forward the perspective that the hybrid functional scheme and the LDA+U method should be treated as complementary, and propose to combine the range-separated Heyd-Scuseria-Ernzerhof (HSE) hybrid functional with the Hubbard U. We thus present a variety of HSE+U calculations for a set of II-VI semiconductors, consisting of zinc and cadmium monochalcogenides, along with comparison to the experimental data. Our findings imply that an optimal value U{sup *} of the Hubbard parameter could be determined, which ensures that the HSE+U{sup *} calculation reproduces the experimental band gap. It is shown that an improved description not only of the electronic structure but also of the crystal structure and energetics is obtained by adding the U{sup *} term to the HSE functional, proving the utility of HSE+U{sup *} approach in modeling semiconductors with localized electronic states.

  18. Local field corrections in the lattice dynamics of chromium | Ndukwe ...

    African Journals Online (AJOL)

    This work extends the inclusion of local field corrections in the calculation of the phonon dispersion curves to the transition metal, chromium (Cr3+) using the formalism of lattice dynamics based on the transition metal model potential approach in the adiabatic and hatmonic approximations. The results obtained here have a ...

  19. Evaluation of exchange-correlation functionals for time-dependent density functional theory calculations on metal complexes.

    Science.gov (United States)

    Holland, Jason P; Green, Jennifer C

    2010-04-15

    The electronic absorption spectra of a range of copper and zinc complexes have been simulated by using time-dependent density functional theory (TD-DFT) calculations implemented in Gaussian03. In total, 41 exchange-correlation (XC) functionals including first-, second-, and third-generation (meta-generalized gradient approximation) DFT methods were compared in their ability to predict the experimental electronic absorption spectra. Both pure and hybrid DFT methods were tested and differences between restricted and unrestricted calculations were also investigated by comparison of analogous neutral zinc(II) and copper(II) complexes. TD-DFT calculated spectra were optimized with respect to the experimental electronic absorption spectra by use of a Matlab script. Direct comparison of the performance of each XC functional was achieved both qualitatively and quantitatively by comparison of optimized half-band widths, root-mean-squared errors (RMSE), energy scaling factors (epsilon(SF)), and overall quality-of-fit (Q(F)) parameters. Hybrid DFT methods were found to outperform all pure DFT functionals with B1LYP, B97-2, B97-1, X3LYP, and B98 functionals providing the highest quantitative and qualitative accuracy in both restricted and unrestricted systems. Of the functionals tested, B1LYP gave the most accurate results with both average RMSE and overall Q(F) 0.990) for the copper complexes. The XC functional performance in spin-restricted TD-DFT calculations on the zinc complexes was found to be slightly worse. PBE1PBE, mPW1PW91 and B1LYP gave the most accurate results with typical RMSE and Q(F) values between 5.3 and 7.3%, and epsilon(SF) around 0.930. These studies illustrate the power of modern TD-DFT calculations for exploring excited state transitions of metal complexes. 2009 Wiley Periodicals, Inc.

  20. The effect of metal artefact reduction on CT-based attenuation correction for PET imaging in the vicinity of metallic hip implants : a phantom study

    NARCIS (Netherlands)

    Harnish, Roy; Prevrhal, Sven; Alavi, Abass; Zaidi, Habib; Lang, Thomas F.

    To determine if metal artefact reduction (MAR) combined with a priori knowledge of prosthesis material composition can be applied to obtain CT-based attenuation maps with sufficient accuracy for quantitative assessment of F-18-fluorodeoxyglucose uptake in lesions near metallic prostheses. A custom

  1. Calculation of induced current densities and specific absorption rates (SAR) for pregnant women exposed to hand-held metal detectors

    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

  2. First principles density functional calculation of magnetic moment and hyperfine fields of dilute transition metal impurities in Gd host

    International Nuclear Information System (INIS)

    Mohanta, S.K.; Mishra, S.N.; Srivastava, S.K.

    2014-01-01

    We present first principles calculations of electronic structure and magnetic properties of dilute transition metal (3d, 4d and 5d) impurities in a Gd host. The calculations have been performed within the density functional theory using the full potential linearized augmented plane wave technique and the GGA+U method. The spin and orbital contributions to the magnetic moment and the hyperfine fields have been computed. We find large magnetic moments for 3d (Ti–Co), 4d (Nb–Ru) and 5d (Ta–Os) impurities with magnitudes significantly different from the values estimated from earlier mean field calculation [J. Magn. Magn. Mater. 320 (2008) e446–e449]. The exchange interaction between the impurity and host Gd moments is found to be positive for early 3d elements (Sc–V) while in all other cases an anti-ferromagnetic coupling is observed. The trends for the magnetic moment and hyperfine field of d-impurities in Gd show qualitative difference with respect to their behavior in Fe, Co and Ni. The calculated total hyperfine field, in most cases, shows excellent agreement with the experimental results. A detailed analysis of the Fermi contact hyperfine field has been made, revealing striking differences for impurities having less or more than half filled d-shell. The impurity induced perturbations in host moments and the change in the global magnetization of the unit cell have also been computed. The variation within each of the d-series is found to correlate with the d–d hybridization strength between the impurity and host atoms. - Highlights: • Detailed study of transition metal impurities in ferromagnetic Gd has been carried out. • The trends in impurity magnetic moment are qualitatively different from Fe, Co and Ni. • The variation within each of the d-series is found to correlate with the d–d hybridization strength between the impurity and host atoms. • Experimental trend in a hyperfine field has been reproduced successfully

  3. First-principles calculations of a half-metallic ferromagnet zinc blende Zn1−xVxTe

    International Nuclear Information System (INIS)

    El Amine Monir, M.; Baltache, H.; Khenata, R.; Murtaza, G.; Azam, Sikander; Bouhemadou, A.; Al-Douri, Y.; Bin Omran, S.; Ali, Roshan

    2015-01-01

    First-principles calculations have been used to study the structural, elastic, electronic, magnetic and thermal properties of zinc blende Zn 1−x V x Te for x=0, 0.25, 0.50, 0.75 and 1 using the full-potential linearized augmented plane wave method (FP-LAPW) based on spin-polarized density functional theory (DFT). The electronic exchange-correlation potential is approached using the spin generalized gradient approximation (spin-GGA). The structural properties of the Zn 1−x V x Te alloys (x=0, 0.25, 0.50, 0.75 and 1) are given for the lattice constants and the bulk moduli and their pressure derivatives. The elastic constants C 11 , C 12 and C 44 are calculated using numerical first-principles calculations implemented in the WIEN2k package. An analysis of the band structures and the densities of states reveals that Zn 0.50 V 0.50 Te and Zn 0.75 V 0.25 Te exhibit a half-metallic character, while Zn 0.25 V 0.75 Te is nearly half-metallic. The band structure calculations are used to estimate the spin-polarized splitting energies Δ x (d) and Δ x (pd) produced by the V(3d)-doped and s(p)–d exchange constants N 0α (conduction band) and N 0β (valence band). The p–d hybridization reduces the magnetic moment of V from its atomic charge value of 3µ B and creates small local magnetic moments on the nonmagnetic Zn and Te sites. Finally, we present the thermal effect on the macroscopic properties of these alloys, such as the thermal expansion coefficient, heat capacity and Debye temperature, based on the quasi-harmonic Debye model. - Highlights: • Some physical properties of Vanadium doped ZnTe have been investigated. • Structural parameters for the parent compounds compare well with the available data. • The elastic and thermal properties are studied for the first time

  4. Calculation of K{sub {infinity}} for homogeneous {sup 235}U metal mixtures: Will the real K{sub {infinity}} please stand up?

    Energy Technology Data Exchange (ETDEWEB)

    Jordan, W.C.; Petrie, L.M.; Wright, R.Q.; Parks, C.V. [Oak Ridge National Lab., TN (United States)

    1997-06-01

    This paper very briefly analyzes a journal article about calculating k{sub {infinity}} for metals mixed with uranium 235, and compares the article results with other calculation methods. The article suggested that continuous energy cross sections gave more accurate results than groupwise cross sections. The mixtures described in the article were dry, fast systems with several unusual characteristics; however, the majority of multigroup libraries used for analysis were developed for well moderated thermal systems. The results of calculations performed using several different codes and cross sections for three uranium/metal mixtures are presented in this paper. 1 tab.

  5. Metal-like Band Structures of Ultrathin Si {111} and {112} Surface Layers Revealed through Density Functional Theory Calculations.

    Science.gov (United States)

    Tan, Chih-Shan; Huang, Michael H

    2017-09-04

    Density functional theory calculations have been performed on Si (100), (110), (111), and (112) planes with tunable number of planes for evaluation of their band structures and density of states profiles. The purpose is to see whether silicon can exhibit facet-dependent properties derived from the presence of a thin surface layer having different band structures. No changes have been observed for single to multiple layers of Si (100) and (110) planes with a consistent band gap between the valence band and the conduction band. However, for 1, 2, 4, and 5 Si (111) and (112) planes, metal-like band structures were obtained with continuous density of states going from the valence band to the conduction band. For 3, 6, and more Si (111) planes, as well as 3 and 6 Si (112) planes, the same band structure as that seen for Si (100) and (110) planes has been obtained. Thus, beyond a layer thickness of five Si (111) planes at ≈1.6 nm, normal semiconductor behavior can be expected. The emergence of metal-like band structures for the Si (111) and (112) planes are related to variation in Si-Si bond length and bond distortion plus 3s and 3p orbital electron contributions in the band structure. This work predicts possession of facet-dependent electrical properties of silicon with consequences in FinFET transistor design. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Hydrogen adsorption strength and sites in the metal organic framework MOF5: Comparing experiment and model calculations

    Science.gov (United States)

    Mulder, F. M.; Dingemans, T. J.; Schimmel, H. G.; Ramirez-Cuesta, A. J.; Kearley, G. J.

    2008-07-01

    Hydrogen adsorption in porous, high surface area, and stable metal organic frameworks (MOF's) appears a novel route towards hydrogen storage materials [N.L. Rosi, J. Eckert, M. Eddaoudi, D.T. Vodak, J. Kim, M. O'Keeffe, O.M. Yaghi, Science 300 (2003) 1127; J.L.C. Rowsell, A.R. Millward, K. Sung Park, O.M. Yaghi, J. Am. Chem. Soc. 126 (2004) 5666; G. Ferey, M. Latroche, C. Serre, F. Millange, T. Loiseau, A. Percheron-Guegan, Chem. Commun. (2003) 2976; T. Loiseau, C. Serre, C. Huguenard, G. Fink, F. Taulelle, M. Henry, T. Bataille, G. Férey, Chem. Eur. J. 10 (2004) 1373]. A prerequisite for such materials is sufficient adsorption interaction strength for hydrogen adsorbed on the adsorption sites of the material because this facilitates successful operation under moderate temperature and pressure conditions. Here we report detailed information on the geometry of the hydrogen adsorption sites, based on the analysis of inelastic neutron spectroscopy (INS). The adsorption energies for the metal organic framework MOF5 equal about 800 K for part of the different sites, which is significantly higher than for nanoporous carbon materials (˜550 K) [H.G. Schimmel, G.J. Kearley, M.G. Nijkamp, C.T. Visser, K.P. de Jong, F.M. Mulder, Chem. Eur. J. 9 (2003) 4764], and is in agreement with what is found in first principles calculations [T. Sagara, J. Klassen, E. Ganz, J. Chem. Phys. 121 (2004) 12543; F.M. Mulder, T.J. Dingemans, M. Wagemaker, G.J. Kearley, Chem. Phys. 317 (2005) 113]. Assignments of the INS spectra is realized using comparison with independently published model calculations [F.M. Mulder, T.J. Dingemans, M. Wagemaker, G.J. Kearley, Chem. Phys. 317 (2005) 113] and structural data [T. Yildirim, M.R. Hartman, Phys. Rev. Lett. 95 (2005) 215504].

  7. SU-G-201-02: Application of RayStretch in Clinical Cases: A Calculation for Heterogeneity Corrections in LDR Permanent I-125 Prostate Brachytherapy

    Energy Technology Data Exchange (ETDEWEB)

    Hueso-Gonzalez, F [Helmholtz-Zentrum Dresden-Rossendorf, Institute of Radiooncology, Dresden (Germany); Vijande, J [University of Valencia, Burjassot and IFIC (CSIC-UV) (Spain); Ballester, F [University of Valencia, Burjassot (Spain); Perez-Calatayud, J [Hospital Clinica Benidorm, Benidorm, and Hospital Universitari i Politecnic La Fe, Valencia (Spain); Siebert, F [Clinic of Radiotherapy (Radiooncology), Kiel (Germany)

    2016-06-15

    Purpose: Tissue heterogeneities and calcifications have significant impact on the dosimetry of low energy brachytherapy (BT). RayStretch is an analytical algorithm developed in our institution to incorporate heterogeneity corrections in LDR prostate brachytherapy. The aim of this work is to study its application in clinical cases by comparing its predictions with the results obtained with TG-43 and Monte Carlo (MC) simulations. Methods: A clinical implant (71 I-125 seeds, 15 needles) from a real patient was considered. On this patient, different volumes with calcifications were considered. Its properties were evaluated in three ways by i) the Treatment planning system (TPS) (TG-43), ii) a MC study using the Penelope2009 code, and iii) RayStretch. To analyse the performance of RayStretch, calcifications located in the prostate lobules covering 11% of the total prostate volume and larger calcifications located in the lobules and underneath the urethra for a total occupied volume of 30% were considered. Three mass densities (1.05, 1.20, and 1.35 g/cm3) were explored for the calcifications. Therefore, 6 different scenarios ranging from small low density calcifications to large high density ones have been discussed. Results: DVH and D90 results given by RayStretch agree within 1% with the full MC simulations. Although no effort has been done to improve RayStretch numerical performance, its present implementation is able to evaluate a clinical implant in a few seconds to the same level of accuracy as a detailed MC calculation. Conclusion: RayStretch is a robust method for heterogeneity corrections in prostate BT supported on TG-43 data. Its compatibility with commercial TPSs and its high calculation speed makes it feasible for use in clinical settings for improving treatment quality. It will allow in a second phase of this project, its use during intraoperative ultrasound planning. This study was partly supported by a fellowship grant from the Spanish Ministry of

  8. Ab initio calculations of half-metallic ferromagnetism in Cr-doped MgSe and MgTe semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Noor, N.A. [Department of Physics, University of the Punjab, Quaid-e-Azam Campus, 54590 Lahore (Pakistan); Alay-e-Abbas, S.M. [Department of Physics, University of Sargodha, Sargodha 40100 (Pakistan); Department of Physics, GC University Faisalabad, Allama Iqbal Road, Faisalabad 38000 (Pakistan); Sohaib, M.U. [Lahore Development Authority, 54590 Lahore (Pakistan); Ghulam Abbas, S.M. [Department of Chemistry, University of Agriculture, Faisalabad 38040 (Pakistan); Shaukat, A., E-mail: schaukat@gmail.com [Department of Physics, University of Sargodha, Sargodha 40100 (Pakistan)

    2015-01-15

    The full-potential linear-augmented-plane-waves plus local-orbitals (FP-LAPW+lo) method has been employed for investigation of half-metallic ferromagnetism in Cr-doped ordered zinc-blende MgSe and MgTe semiconductors. Calculations of exchange and correlation (XC) effects have been carried out using generalized gradient approximation (GGA) and orbital independent modified Becke–Johnson potential coupled with local (spin) density approximation (mBJLDA). The thermodynamic stability of the compounds and their preferred magnetic orders have been analyzed in terms of the heat of formation and minimum total energy difference in ferromagnetic (FM) and anti-ferromagnetic (AFM) ordering, respectively. Calculated electronic properties reveal that the Cr-doping induces ferromagnetism in MgSe and MgTe which gives rise to a half-metallic (HM) gap at Fermi level (E{sub F}). Further, the electronic band structure is discussed in terms of s (p)–d exchange constants that are consistent with typical magneto-optical experiment and the behavior of charge spin densities is presented for understanding the bonding nature. Our results demonstrate that the higher effective potential for the spin-down case is responsible for p–d exchange splitting. Total magnetic moment (mainly due to Cr-d states) of these compounds is 4µ{sub B}. Importantly, the electronic properties and HM gap obtained using mBJLDA show remarkable improvement as compared to the results obtained using standard GGA functional. - Highlights: • Spin effect theoretical study on Cr-doped MgSe and MgTe is performed. • Half-metallic ferromagnetism in Cr{sub x}Mg{sub 1−x}Se and Cr{sub x}Mg{sub 1−x}Te is established. • Results of WC-GGA and mBJLDA are compared for performance. • HM gaps for Cr{sub x}Mg{sub 1−x}Se and Cr{sub x}Mg{sub 1−x}Te show nonlinear variation with x. • Important values of exchange splitting/constants and moments are reported.

  9. Comparison between In-house developed and Diamond commercial software for patient specific independent monitor unit calculation and verification with heterogeneity corrections.

    Science.gov (United States)

    Kuppusamy, Vijayalakshmi; Nagarajan, Vivekanandan; Jeevanandam, Prakash; Murugan, Lavanya

    2016-02-01

    The study was aimed to compare two different monitor unit (MU) or dose verification software in volumetric modulated arc therapy (VMAT) using modified Clarkson's integration technique for 6 MV photons beams. In-house Excel Spreadsheet based monitor unit verification calculation (MUVC) program and PTW's DIAMOND secondary check software (SCS), version-6 were used as a secondary check to verify the monitor unit (MU) or dose calculated by treatment planning system (TPS). In this study 180 patients were grouped into 61 head and neck, 39 thorax and 80 pelvic sites. Verification plans are created using PTW OCTAVIUS-4D phantom and also measured using 729 detector chamber and array with isocentre as the suitable point of measurement for each field. In the analysis of 154 clinically approved VMAT plans with isocentre at a region above -350 HU, using heterogeneity corrections, In-house Spreadsheet based MUVC program and Diamond SCS showed good agreement TPS. The overall percentage average deviations for all sites were (-0.93% + 1.59%) and (1.37% + 2.72%) for In-house Excel Spreadsheet based MUVC program and Diamond SCS respectively. For 26 clinically approved VMAT plans with isocentre at a region below -350 HU showed higher variations for both In-house Spreadsheet based MUVC program and Diamond SCS. It can be concluded that for patient specific quality assurance (QA), the In-house Excel Spreadsheet based MUVC program and Diamond SCS can be used as a simple and fast accompanying to measurement based verification for plans with isocentre at a region above -350 HU. Copyright © 2016 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.

  10. Structural characterization of tellurite glasses doped with transition metal oxides using Raman spectra and ab initio calculations.

    Science.gov (United States)

    Mohamed, Tarek A; Shaltout, I; Al Yahyaei, K M

    2006-05-01

    Systems of iron tellurite glasses were prepared by melt quenching with compositions of [85%TeO2+5%Fe2O3+10%TMO], where transition metal oxides (TMO) are TiO2, V2O5, MnO, CoO, NiO and CuO. Furthermore, the main structural units of these samples have been characterized by means of Raman spectra (150-1200 cm(-1)) as well as wavenumber predictions by means of Gaussian 98 ab initio calculations for the proposed site symmetries of TeO4(4-) triagonal bipyramid (C2v) and Te2O7(6-) bridged tetrahedra (Cs and C1). Aided by normal coordinate analysis, calculated vibrational frequencies, Raman scattering activities, force constants in internal coordinates and potential energy distributions (PEDs), revised vibrational assignments for the fundamental modes have been proposed. The main structural features are correlated to the dominant units of triagonal bipyramid (tbp) or bridged tetrahedral (TeO3+1 binds to TeO3 through TeOTe bridge; corner sharing). Moreover, the Raman spectra of the investigated tellurites reflect a structural change from tbp (coordination number is four) to triagonal pyramidal (coordination number is three).

  11. Contribution to the G0 violation of parity experience: calculation and simulation of radiative corrections and the background noise study; Contribution a l'experience G0 de violation de la parite : calcul et simulation des corrections radiatives et etude du bruit de fond

    Energy Technology Data Exchange (ETDEWEB)

    Guler, Hayg [Univ. of Paris, Orsay (France)

    2003-12-17

    In the framework of quantum chromodynamics, the nucleon is made of three valence quarks surrpounded by a sea of gluons and quark-antiquark pairs. Only the only lightest quarks (u, d and s) contribute significantly to the nucleon properties. In Go we using the property of weak interaction to violate parity symmetry, in order to determine separately the contributions of the three types of quarks to nucleon form factors. The experiment, which takes place at Thomas Jefferson laboratory (USA), aims at measuring parity violation asymmetry in electron-proton scattering. By doing several measurements at different momentum squared of the exchanged photons and for different kinematics (forward angle when the proton is detected and backward angle it will be the electron) will permit to determine separately strange quarks electric and magnetic contributions to nucleon form factors. To extract an asymmetry with small errors, it is necessary to correct all the beam parameters, and to have high enough counting rates in detectors. A special electronics was developed to treat information coming from 16 scintillator pairs for each of the 8 sectors of the Go spectrometer. A complete calculation of radiative corrections has been clone and Monte Carlo simulations with the GEANT program has permitted to determine the shape of the experimental spectra including inelastic background. This work will allow to do a comparison between experimental data and theoretical calculations based on the Standard Model.

  12. Contribution to the G{sup 0} experiment about parity violation: calculation and simulation of radiative corrections, study of the background noise; Contribution a l'experience G{sup 0} de violation de la parite: calcul et simulation des corrections radiatives et etude de bruit de fond

    Energy Technology Data Exchange (ETDEWEB)

    Guler, H

    2003-12-01

    In the framework of quantum chromodynamics, the nucleon is made of three valence quarks surrounded by a sea of gluons and quark-antiquark pairs. Only the only lightest quarks (u, d and s) contribute significantly to the nucleon properties. In G{sup 0} we use the property of weak interaction to violate parity symmetry, in order to determine separately the contributions of the three types of quarks to nucleon form factors. The experiment, which takes place at Thomas Jefferson laboratory (USA), aims at measuring parity violation asymmetry in electron-proton scattering. By doing several measurements at different momentum squared of the exchanged photons and for different kinematics (forward angle when the proton is detected and backward angle it will be the electron) will permit to determine separately strange quarks electric and magnetic contributions to nucleon form factors. To extract an asymmetry with small errors, it is necessary to correct all the beam parameters, and to have high enough counting rates in detectors. A special electronics was developed to treat information coming from 16 scintillator pairs for each of the 8 sectors of the G{sup 0} spectrometer. A complete calculation of radiative corrections has been done and Monte Carlo simulations with the GEANT program has permitted to determine the shape of the experimental spectra including inelastic background. This work will allow to do a comparison between experimental data and theoretical calculations based on the Standard Model. (author)

  13. Synthesis, spectroscopic characterization, biological studies and DFT calculations on some transition metal complexes of NO donor ligand

    Science.gov (United States)

    Zordok, W. A.; Sadeek, S. A.

    2018-04-01

    Seven new complexes of2-oxo-4,6-diphenyl-1,2-dihyropyridine-3-carbonitrile (L) with Fe(III), Co(II), Cu(II), Zn(II), Y(III), Zr(IV) and La(III) were synthesized. The isolated solid compounds were elucidated from micro analytical, IR, electronic, mass, 1H NMR, magnetic susceptibility measurements and TG/DTG, DTA analyses. The intensity of ν(Ctbnd N) was changed to strong and shifted to around 2200 cm-1. Also, the ν(Cdbnd O) was shifted to higher frequency value (1644 cm-1). The spectra of the complexes indicate that the free ligand is coordinated to the metal ions via nitrogen of carbonitrile group and oxygen of keto group. From DFT calculations the Cu(II) and Fe(III) complexes behave as regular octahedral, while other complexes are distorted octahedral. The value of energy gap of the free ligand (ΔE = 0.3343 eV) is greater than all new complexes, so they are more reactive than free ligand, also the Fe(III) complex (ΔE = 0.0985 eV) is the most reactive complex, while Cu(II) complex (ΔE = 0.3219 eV) is the least reactive complex. The LMCT in case of Zr(IV) complex was resulted from transitions from HOMO-2 (62%), HOMO-1 (16%)and HOMO (25%), while the d-d transition in Fe(III) complex was resulted from HOMO-1(30%), HOMO-2(62%) and HOMO(30%). Also, the metal complexes exhibit antibacterial activity for Gram-positive and Gram-negative and antifungal activity. The Y(III) and Cu(II) complexes are highly significant for Escherichia coli and salmonella typhimurium.

  14. Calculation of aerodynamics of aerosol filter designs for cleaning of heavy liquid metal cooler reactor gas loops

    International Nuclear Information System (INIS)

    Valery P Melnikov; Pyotr N Martynov; Albert K Papovyants; Ivan V Yagodkin

    2005-01-01

    Full text of publication follows: One of the basic performances of aerosol filters is the aerodynamic resistance to the flow of gaseous medium to be cleaned. Calculation of the aerodynamics of aerosol filters in reference to the gas loops of reactor installations with heavy liquid metal coolant (HLMC) allows the design of the structural components of filters to be optimized to provide minimum initial resistance values. It is established that owing to various factors aerosol particles of different concentration and disperse composition are present always in the gas spaces of heavy liquid metal cooled reactor gas loops. To prevent the negative effect of aerosols on the equipment of the gas loops, it is reasonable to use filters of multistep design with sections of preliminary and fine cleaning to catch micron and submicron particles, respectively. A computer program and technique have been developed to evaluate the aerodynamics of folded aerosol filters for different parameters of their structural components, taking account of the aerosol spectrum and concentration. The algorithm of the calculation is presented by the example of a two-step design assembled in single vessel; the filter dimensions and pattern of the air flow to be cleaned are determined under the given boundary conditions. The evaluation of the aerodynamic resistance of filters was performed with consideration for local resistances and resistances of all the structural components of the filter (sudden constriction, expansion, the flow in air channels, filtering material and so on). Correlations have been derived for the resistance of air channels, filtering materials of preliminary and fine cleaning sections as a function of such parameters as the section depth (50-500 mm), the height of separators (3,5-20 mm), the filtering surface area (1,5-30 m 2 ). Based on the calculation results, the auto-similarity domain was brought out for the minimal values of filter resistances as a function of the ratio of

  15. Role of dispersion corrected hybrid GGA class in accurately calculating the bond dissociation energy of carbon halogen bond: A benchmark study

    Science.gov (United States)

    Kosar, Naveen; Mahmood, Tariq; Ayub, Khurshid

    2017-12-01

    Benchmark study has been carried out to find a cost effective and accurate method for bond dissociation energy (BDE) of carbon halogen (Csbnd X) bond. BDE of C-X bond plays a vital role in chemical reactions, particularly for kinetic barrier and thermochemistry etc. The compounds (1-16, Fig. 1) with Csbnd X bond used for current benchmark study are important reactants in organic, inorganic and bioorganic chemistry. Experimental data of Csbnd X bond dissociation energy is compared with theoretical results. The statistical analysis tools such as root mean square deviation (RMSD), standard deviation (SD), Pearson's correlation (R) and mean absolute error (MAE) are used for comparison. Overall, thirty-one density functionals from eight different classes of density functional theory (DFT) along with Pople and Dunning basis sets are evaluated. Among different classes of DFT, the dispersion corrected range separated hybrid GGA class along with 6-31G(d), 6-311G(d), aug-cc-pVDZ and aug-cc-pVTZ basis sets performed best for bond dissociation energy calculation of C-X bond. ωB97XD show the best performance with less deviations (RMSD, SD), mean absolute error (MAE) and a significant Pearson's correlation (R) when compared to experimental data. ωB97XD along with Pople basis set 6-311g(d) has RMSD, SD, R and MAE of 3.14 kcal mol-1, 3.05 kcal mol-1, 0.97 and -1.07 kcal mol-1, respectively.

  16. Interrelations between EOS parameters and cohesive energy of transition metals: Thermostatistical approach, ab initio calculations and analysis of ;universality; features

    Science.gov (United States)

    Bertoldi, Dalía S.; Ramos, Susana B.; Guillermet, Armando Fernández

    2017-08-01

    We present a theoretical analysis of the equation of state (EOS) of metals using a quasi-harmonic Einstein model with a dimensionless cohesive energy versus distance function (F(z)) involving the Wigner-Seitz radius and a material-dependent scaling length, as suggested in classical works by Rose, Ferrante, Smith and collaborators. Using this model, and "universal" values for the function and its first and second derivatives at the equilibrium distance (z=0), three general interrelations between EOS parameters and the cohesive energy are obtained. The first correlation involves the bulk modulus, and the second, the thermal expansion coefficient. In order to test these results an extensive database is developed, which involves available experimental data, and results of current ab initio density-functional-theory calculations using the VASP code. In particular, the 0 K values for volume, bulk modulus, its pressure derivative, and the cohesive energy of 27 elements belonging to the first (Sc, Ti, V, Cr, Fe, Co, Ni, Cu, Zn), second (Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd) and third (Hf, Ta, W, Re, Os, Ir, Pt, Au) transition row of the Periodic Table are calculated ab initio and used to test the present results. The third correlation obtained, allows an evaluation of the third derivative of F(z) at z=0 for the current elements. With this new information, a discussion is presented of the possibility of finding a "universal" F(z) versus z function able to account accurately for the pressure derivative of the bulk modulus of the transition elements.

  17. Density functional theory calculation of monolayer WTe2 transition metal dichalcogenides doped with H, Li and Be

    Science.gov (United States)

    Igumbor, E.; Mapasha, R. E.; Meyer, W. E.

    2018-04-01

    Results based on density functional theory modelling of electronic and structural properties of single layer WTe2 dichalcogenides doped with X (X=H, Li and Be) were presented. The generalized gradient approximation functional of Perdew, Burke, and Ernzerhof exchange correlation was used for all calculations. Formation energies of X dopant substituted for W (XW) were obtained to be between 3.59 and 2.61 eV. The LiW defect with energy of formation of 2.14 eV was energetically the most favourable. For all dopants considered, while the HW induced no magnetic moment, the LiW and BeW induced magnetic moments of 3.44 and 0.05 μB, respectively. The band gap of the WTe2 as a result of the dopants was populated with several orbital ground states, and thus reduced within a few eV. While all XW behave as p - type dopant, the LiW defect posses half metallic character.

  18. Performance of exchange-correlation functionals in density functional theory calculations for liquid metal: A benchmark test for sodium

    Science.gov (United States)

    Han, Jeong-Hwan; Oda, Takuji

    2018-04-01

    The performance of exchange-correlation functionals in density-functional theory (DFT) calculations for liquid metal has not been sufficiently examined. In the present study, benchmark tests of Perdew-Burke-Ernzerhof (PBE), Armiento-Mattsson 2005 (AM05), PBE re-parameterized for solids, and local density approximation (LDA) functionals are conducted for liquid sodium. The pair correlation function, equilibrium atomic volume, bulk modulus, and relative enthalpy are evaluated at 600 K and 1000 K. Compared with the available experimental data, the errors range from -11.2% to 0.0% for the atomic volume, from -5.2% to 22.0% for the bulk modulus, and from -3.5% to 2.5% for the relative enthalpy depending on the DFT functional. The generalized gradient approximation functionals are superior to the LDA functional, and the PBE and AM05 functionals exhibit the best performance. In addition, we assess whether the error tendency in liquid simulations is comparable to that in solid simulations, which would suggest that the atomic volume and relative enthalpy performances are comparable between solid and liquid states but that the bulk modulus performance is not. These benchmark test results indicate that the results of liquid simulations are significantly dependent on the exchange-correlation functional and that the DFT functional performance in solid simulations can be used to roughly estimate the performance in liquid simulations.

  19. Modifying Spearman's Attenuation Equation to Yield Partial Corrections for Measurement Error--With Application to Sample Size Calculations

    Science.gov (United States)

    Nicewander, W. Alan

    2018-01-01

    Spearman's correction for attenuation (measurement error) corrects a correlation coefficient for measurement errors in either-or-both of two variables, and follows from the assumptions of classical test theory. Spearman's equation removes all measurement error from a correlation coefficient which translates into "increasing the reliability of…

  20. The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes.

    Science.gov (United States)

    Roper, Ian P E; Besley, Nicholas A

    2016-03-21

    The simulation of X-ray emission spectra of transition metal complexes with time-dependent density functional theory (TDDFT) is investigated. X-ray emission spectra can be computed within TDDFT in conjunction with the Tamm-Dancoff approximation by using a reference determinant with a vacancy in the relevant core orbital, and these calculations can be performed using the frozen orbital approximation or with the relaxation of the orbitals of the intermediate core-ionised state included. Both standard exchange-correlation functionals and functionals specifically designed for X-ray emission spectroscopy are studied, and it is shown that the computed spectral band profiles are sensitive to the exchange-correlation functional used. The computed intensities of the spectral bands can be rationalised by considering the metal p orbital character of the valence molecular orbitals. To compute X-ray emission spectra with the correct energy scale allowing a direct comparison with experiment requires the relaxation of the core-ionised state to be included and the use of specifically designed functionals with increased amounts of Hartree-Fock exchange in conjunction with high quality basis sets. A range-corrected functional with increased Hartree-Fock exchange in the short range provides transition energies close to experiment and spectral band profiles that have a similar accuracy to those from standard functionals.

  1. Half-metallicity of zinc blend YSi and YSi/CdTe interfaces: By modified Becke–Johnson density functional calculations

    International Nuclear Information System (INIS)

    Fan, S.W.; Li, W.B.; Yang, L.; Huang, X.P.; Ding, L.J.; Yao, K.L.

    2015-01-01

    Abstracts: Utilizing the full potential linearized augment plane wave method with the modified Becke–Johnson potential, the half-metallicity and electronic structures of zinc blend YSi and YSi/CdTe interfaces were investigated. Calculations show the equilibrium lattice parameter for zinc blend YSi is 6.57 Angstrom, which is good compatibility with CdTe. Under theoretical equilibrium lattice parameters, zinc blend YSi is a half-metallic ferromagnet. The total magnetic moment is 1.00 μ B per cell. Electronic structures show the half-metallic gap is 0.391 eV and p-d hybridization mechanism plays a crucial role in forming half-metallic ferromagnetism. Half-metallic ferromagnetism preserved in YSi/CdTe interfaces implies CdTe would be a promising substrate for epitaxial growth zinc blend YSi films. Negative cohesive energy and heat of formation indicate zinc blend YSi could be fabricated experimentally. - Highlights: • Zinc blend YSi is good compatibility with CdTe. • Zinc blend YSi is a half-metallic ferromagnet with 0.391 eV half-metallic gap. • Negative cohesive energy and heat of formation indicate YSi could be synthesized. • Half-metallicity for YSi/CdTe slabs shows CdTe could be used to fabricate YSi film

  2. Half-metallicity of zinc blend YSi and YSi/CdTe interfaces: By modified Becke–Johnson density functional calculations

    Energy Technology Data Exchange (ETDEWEB)

    Fan, S.W., E-mail: fansw1129@126.com [Department of Physics, China Three Gorges University, Yichang 443002 (China); Li, W.B. [School of Physics and Chemistry, Henan Polytechnic University, Jiaozuo 454000 (China); Yang, L.; Huang, X.P.; Ding, L.J. [Department of Physics, China Three Gorges University, Yichang 443002 (China); Yao, K.L. [School of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan 430074 (China)

    2015-08-01

    Abstracts: Utilizing the full potential linearized augment plane wave method with the modified Becke–Johnson potential, the half-metallicity and electronic structures of zinc blend YSi and YSi/CdTe interfaces were investigated. Calculations show the equilibrium lattice parameter for zinc blend YSi is 6.57 Angstrom, which is good compatibility with CdTe. Under theoretical equilibrium lattice parameters, zinc blend YSi is a half-metallic ferromagnet. The total magnetic moment is 1.00 μ{sub B} per cell. Electronic structures show the half-metallic gap is 0.391 eV and p-d hybridization mechanism plays a crucial role in forming half-metallic ferromagnetism. Half-metallic ferromagnetism preserved in YSi/CdTe interfaces implies CdTe would be a promising substrate for epitaxial growth zinc blend YSi films. Negative cohesive energy and heat of formation indicate zinc blend YSi could be fabricated experimentally. - Highlights: • Zinc blend YSi is good compatibility with CdTe. • Zinc blend YSi is a half-metallic ferromagnet with 0.391 eV half-metallic gap. • Negative cohesive energy and heat of formation indicate YSi could be synthesized. • Half-metallicity for YSi/CdTe slabs shows CdTe could be used to fabricate YSi film.

  3. EQ6 Calculations for Chemical Degradation Of N Reactor (U-Metal) Spent Nuclear Fuel Waste Packages

    International Nuclear Information System (INIS)

    P. Bernot

    2001-01-01

    The Monitored Geologic Repository (MGR) Waste Package Department of the Civilian Radioactive Waste Management System Management and Operating Contractor (CRWMS M and O) performed calculations to provide input for disposal of spent nuclear fuel (SNF) from the N Reactor, a graphite moderated reactor at the Department of Energy's (DOE) Hanford Site (ref. 1). The N Reactor core was fueled with slightly enriched (0.947 wt% and 0.947 to 1.25 wt% 235 U in Mark IV and Mark IA fuels, respectively) U-metal clad in Zircaloy-2 (Ref. 1, Sec. 3). Both types of N Reactor SNF have been considered for disposal at the proposed Yucca Mountain site. For some WPs, the outer shell and inner shell may breach (Ref. 3) allowing the influx of water. Water in the WP will moderate neutrons, increasing the likelihood of a criticality event within the WP; and the water may, in time, gradually leach the fissile components from the WP, further affecting the neutronics of the system. This study presents calculations of the long-term geochemical behavior of WPs containing two multi-canister overpacks (MCO) with either six baskets of Mark IA or five baskets of Mark IV intact N Reactor SNF rods (Ref. 1, Sec. 4) and two high-level waste (HLW) glass pour canisters (GPCs) arranged according to the codisposal concept (Ref. 4). The specific study objectives were to determine: (1) The extent to which fissile uranium will remain in the WP after corrosion/dissolution of the initial WP configuration (2) The extent to which fissile uranium will be carried out of the degraded WP by infiltrating water (such that internal criticality is no longer possible, but the possibility of external criticality may be enhanced); and (3) The nominal chemical composition for the criticality evaluations of the WP design, and to suggest the range of parametric variations for additional evaluations. The scope of this calculation, the chemical compositions (and subsequent criticality evaluations) of the simulations, is limited to

  4. EQ6 Calculations for Chemical Degradation Of N Reactor (U-Metal) Spent Nuclear Fuel Waste Packages

    Energy Technology Data Exchange (ETDEWEB)

    P. Bernot

    2001-02-27

    The Monitored Geologic Repository (MGR) Waste Package Department of the Civilian Radioactive Waste Management System Management & Operating Contractor (CRWMS M&O) performed calculations to provide input for disposal of spent nuclear fuel (SNF) from the N Reactor, a graphite moderated reactor at the Department of Energy's (DOE) Hanford Site (ref. 1). The N Reactor core was fueled with slightly enriched (0.947 wt% and 0.947 to 1.25 wt% {sup 235}U in Mark IV and Mark IA fuels, respectively) U-metal clad in Zircaloy-2 (Ref. 1, Sec. 3). Both types of N Reactor SNF have been considered for disposal at the proposed Yucca Mountain site. For some WPs, the outer shell and inner shell may breach (Ref. 3) allowing the influx of water. Water in the WP will moderate neutrons, increasing the likelihood of a criticality event within the WP; and the water may, in time, gradually leach the fissile components from the WP, further affecting the neutronics of the system. This study presents calculations of the long-term geochemical behavior of WPs containing two multi-canister overpacks (MCO) with either six baskets of Mark IA or five baskets of Mark IV intact N Reactor SNF rods (Ref. 1, Sec. 4) and two high-level waste (HLW) glass pour canisters (GPCs) arranged according to the codisposal concept (Ref. 4). The specific study objectives were to determine: (1) The extent to which fissile uranium will remain in the WP after corrosion/dissolution of the initial WP configuration (2) The extent to which fissile uranium will be carried out of the degraded WP by infiltrating water (such that internal criticality is no longer possible, but the possibility of external criticality may be enhanced); and (3) The nominal chemical composition for the criticality evaluations of the WP design, and to suggest the range of parametric variations for additional evaluations. The scope of this calculation, the chemical compositions (and subsequent criticality evaluations) of the simulations, is limited

  5. Metal artifact correction for x-ray computed tomography using kV and selective MV imaging

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Meng, E-mail: mengwu@stanford.edu [Department of Electrical Engineering, Stanford University, Stanford, California 94305 (United States); Keil, Andreas [microDimensions GmbH, Munich 81379 (Germany); Constantin, Dragos; Star-Lack, Josh [Varian Medical Systems, Inc., Palo Alto, California 94304 (United States); Zhu, Lei [Nuclear and Radiological Engineering and Medical Physics Programs, The George W. Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332 (United States); Fahrig, Rebecca [Department of Radiology, Stanford University, Stanford, California 94305 (United States)

    2014-12-15

    Purpose: The overall goal of this work is to improve the computed tomography (CT) image quality for patients with metal implants or fillings by completing the missing kilovoltage (kV) projection data with selectively acquired megavoltage (MV) data that do not suffer from photon starvation. When both of these imaging systems, which are available on current radiotherapy devices, are used, metal streak artifacts are avoided, and the soft-tissue contrast is restored, even for regions in which the kV data cannot contribute any information. Methods: Three image-reconstruction methods, including two filtered back-projection (FBP)-based analytic methods and one iterative method, for combining kV and MV projection data from the two on-board imaging systems of a radiotherapy device are presented in this work. The analytic reconstruction methods modify the MV data based on the information in the projection or image domains and then patch the data onto the kV projections for a FBP reconstruction. In the iterative reconstruction, the authors used dual-energy (DE) penalized weighted least-squares (PWLS) methods to simultaneously combine the kV/MV data and perform the reconstruction. Results: The authors compared kV/MV reconstructions to kV-only reconstructions using a dental phantom with fillings and a hip-implant numerical phantom. Simulation results indicated that dual-energy sinogram patch FBP and the modified dual-energy PWLS method can successfully suppress metal streak artifacts and restore information lost due to photon starvation in the kV projections. The root-mean-square errors of soft-tissue patterns obtained using combined kV/MV data are 10–15 Hounsfield units smaller than those of the kV-only images, and the structural similarity index measure also indicates a 5%–10% improvement in the image quality. The added dose from the MV scan is much less than the dose from the kV scan if a high efficiency MV detector is assumed. Conclusions: The authors have shown that it

  6. Metal artifact correction for x-ray computed tomography using kV and selective MV imaging

    International Nuclear Information System (INIS)

    Wu, Meng; Keil, Andreas; Constantin, Dragos; Star-Lack, Josh; Zhu, Lei; Fahrig, Rebecca

    2014-01-01

    Purpose: The overall goal of this work is to improve the computed tomography (CT) image quality for patients with metal implants or fillings by completing the missing kilovoltage (kV) projection data with selectively acquired megavoltage (MV) data that do not suffer from photon starvation. When both of these imaging systems, which are available on current radiotherapy devices, are used, metal streak artifacts are avoided, and the soft-tissue contrast is restored, even for regions in which the kV data cannot contribute any information. Methods: Three image-reconstruction methods, including two filtered back-projection (FBP)-based analytic methods and one iterative method, for combining kV and MV projection data from the two on-board imaging systems of a radiotherapy device are presented in this work. The analytic reconstruction methods modify the MV data based on the information in the projection or image domains and then patch the data onto the kV projections for a FBP reconstruction. In the iterative reconstruction, the authors used dual-energy (DE) penalized weighted least-squares (PWLS) methods to simultaneously combine the kV/MV data and perform the reconstruction. Results: The authors compared kV/MV reconstructions to kV-only reconstructions using a dental phantom with fillings and a hip-implant numerical phantom. Simulation results indicated that dual-energy sinogram patch FBP and the modified dual-energy PWLS method can successfully suppress metal streak artifacts and restore information lost due to photon starvation in the kV projections. The root-mean-square errors of soft-tissue patterns obtained using combined kV/MV data are 10–15 Hounsfield units smaller than those of the kV-only images, and the structural similarity index measure also indicates a 5%–10% improvement in the image quality. The added dose from the MV scan is much less than the dose from the kV scan if a high efficiency MV detector is assumed. Conclusions: The authors have shown that it

  7. Metal artifact correction for x-ray computed tomography using kV and selective MV imaging.

    Science.gov (United States)

    Wu, Meng; Keil, Andreas; Constantin, Dragos; Star-Lack, Josh; Zhu, Lei; Fahrig, Rebecca

    2014-12-01

    The overall goal of this work is to improve the computed tomography (CT) image quality for patients with metal implants or fillings by completing the missing kilovoltage (kV) projection data with selectively acquired megavoltage (MV) data that do not suffer from photon starvation. When both of these imaging systems, which are available on current radiotherapy devices, are used, metal streak artifacts are avoided, and the soft-tissue contrast is restored, even for regions in which the kV data cannot contribute any information. Three image-reconstruction methods, including two filtered back-projection (FBP)-based analytic methods and one iterative method, for combining kV and MV projection data from the two on-board imaging systems of a radiotherapy device are presented in this work. The analytic reconstruction methods modify the MV data based on the information in the projection or image domains and then patch the data onto the kV projections for a FBP reconstruction. In the iterative reconstruction, the authors used dual-energy (DE) penalized weighted least-squares (PWLS) methods to simultaneously combine the kV/MV data and perform the reconstruction. The authors compared kV/MV reconstructions to kV-only reconstructions using a dental phantom with fillings and a hip-implant numerical phantom. Simulation results indicated that dual-energy sinogram patch FBP and the modified dual-energy PWLS method can successfully suppress metal streak artifacts and restore information lost due to photon starvation in the kV projections. The root-mean-square errors of soft-tissue patterns obtained using combined kV/MV data are 10-15 Hounsfield units smaller than those of the kV-only images, and the structural similarity index measure also indicates a 5%-10% improvement in the image quality. The added dose from the MV scan is much less than the dose from the kV scan if a high efficiency MV detector is assumed. The authors have shown that it is possible to improve the image quality of

  8. HECTOR 1.00. A program for the calculation of QED, QCD and electroweak corrections to ep and l±N deep inelastic neutral and charged current scattering

    International Nuclear Information System (INIS)

    Arbuzov, A.; Kalinovskaya, L.; Bardin, D.; Deutsches Elektronen-Synchrotron; Bluemlein, J.; Riemann, T.

    1995-11-01

    A description of the Fortran program HECTOR for a variety of semi-analytical calculations of radiative QED, QCD, and electroweak corrections to the double-differential cross sections of NC and CC deep inelastic charged lepton proton (or lepton deuteron) scattering is presented. HECTOR originates from the substantially improved and extended earlier programs HELIOS and TERAD91. It is mainly intended for applications at HERA or LEP x LHC, but may be used also for μN scattering in fixed target experiments. The QED corrections may be calculated in different sets of variables: leptonic, hadronic, mixed, Jaquet-Blondel, double angle etc. Besides the leading logarithmic approximation up to order O(α 2 ), exact O(α) corrections and inclusive soft photon exponentiation are taken into account. The photoproduction region is also covered. (orig.)

  9. Bias correction of nutritional status estimates when reported age is used for calculating WHO indicators in children under five years of age.

    Science.gov (United States)

    Quezada, Amado D; García-Guerra, Armando; Escobar, Leticia

    2016-06-01

    To assess the performance of a simple correction method for nutritional status estimates in children under five years of age when exact age is not available from the data. The proposed method was based on the assumption of symmetry of age distributions within a given month of age and validated in a large population-based survey sample of Mexican preschool children. The main distributional assumption was consistent with the data. All prevalence estimates derived from the correction method showed no statistically significant bias. In contrast, failing to correct attained age resulted in an underestimation of stunting in general and an overestimation of overweight or obesity among the youngest. The proposed method performed remarkably well in terms of bias correction of estimates and could be easily applied in situations in which either birth or interview dates are not available from the data.

  10. Bias correction of nutritional status estimates when reported age is used for calculating WHO indicators in children under five years of age

    Directory of Open Access Journals (Sweden)

    Amado D Quezada

    2016-05-01

    Full Text Available Objective.To assess the performance of a simple correction method for nutritional status estimates in children under five years of age when exact age is not available from the data. Materials and methods. The proposed method was ba- sed on the assumption of symmetry of age distributions within a given month of age and validated in a large population-based survey sample of Mexican preschool children. Results. The main distributional assumption was consistent with the data. All prevalence estimates derived from the correction method showed no statistically significant bias. In contrast, failing to correct attained age resulted in an underestimation of stunting in general and an overestimation of overweight or obesity among the youngest. Conclusions. The proposed method performed remarkably well in terms of bias correction of estimates and could be easily applied in situations in which either birth or interview dates are not available from the data.

  11. Study of the embedded atom method of atomistic calculations for metals and alloys: Progress report, March 1, 1987-February 28, 1988

    International Nuclear Information System (INIS)

    Johnson, R.A.

    1987-11-01

    The relationships between the physical input and output of the Embedded Atom Method (EAM) used in atomistic calculations for metals and alloys and the model functions and parameters are being investigated. An analytic fcc EAM model has been derived based on short range approximations to the input functions in EAM and has been studied both analytically and numerically for the fcc lattice. This model has been extended to longer ranges and applied to both fcc and hcp metals. The correspondence between models based on density functional theory (EAM), tight binding methods, and effective medium theory has been reported. The reasons for difficulty in applying EAM to bcc metals is under study and a new form of alloy potential which retains general properties of pure metal potentials has been developed. 8 refs

  12. Paradigm shift in LUNG SBRT dose calculation associated with Heterogeneity correction; Cambio de paradigma en SBRT pulmonar asociada al calculo de dosis con correccion de heterogeneidad

    Energy Technology Data Exchange (ETDEWEB)

    Zucca Aparicio, D.; Perez Moreno, J. M.; Fernandez Leton, P.; Garcia Ruiz-Zorrilla, J.; Pinto Monedero, M.; Marti Asensjo, J.; Alonso Iracheta, L.

    2015-07-01

    Treatment of lung injury SBRT requires great dosimetric accuracy, the increasing clinical importance of dose calculation heterogeneities introducing algorithms that adequately model the transport of particles narrow beams in media of low density, as with Monte Carlo calculation. (Author)

  13. Volatilization behavior of transactinides from metal surfaces and melts (thermochemical calculation); Verfluechtigungsverhalten der Transaktinoide von Metalloberflaechen und aus Schmelzen (Thermochemische Kalkulation)

    Energy Technology Data Exchange (ETDEWEB)

    Eichler, B

    2003-01-01

    Volatilization properties of elements with the atomic numbers Z=104 to 116 are determined on the basis of empirical relations. These empirical correlations are deduced from the analysis of thermochemical data of metallic elements in the periodic table and their relations to the material constant: Structure specific connections are shown to exist between the electron densities at the 'Wigner-Seitz' cell borders of metals and the specific surface energies of solid metals with hexagonal, cubic face-centred, cubic body-centred and rhombohedral lattices. Analogously, structure specific relations can be found between the standard enthalpies of the gaseous monoatomic metals and their surface energies. Linear correlations with exceptionally high correlation coefficients are observed between the standard sublimation enthalpies of isotypic metals in the dimeric state and the surface energies. Volatilization properties are deduced for the transactinides on the basis of these established relations, applying a predicted structure and further empirical correlations. These volatilization properties are in detail: the standard enthalpies of the gaseous monomers; the standard sublimation enthalpies of the dimers; the standard dissociation enthalpies of the dimers; the standard enthalpies of adsorption on metal surfaces; the volatilization enthalpies from molten metals, and the standard formation enthalpies of hetero binuclear intermetallic molecules. Thermochemical constants required for the calculation of the intermetallic interactions are determined using the Miedema model. The closed systematic approach facilitate: the assessment of the calculated data considering the agreement with known rules of metal chemistry, trends in the 7{sup t}h row and along the groups of the periodic table, the coherence of the data, and the action of closed shell effects in the electron configurations. From the obtained data conclusions are possible regarding the design of volatilization

  14. Full charge-density scheme with a kinetic-energy correction: Application to ground-state properties of the 4d metals

    DEFF Research Database (Denmark)

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

    1997-01-01

    defined within nonoverlapping, space-filling Wigner-Seitz cells; the exchange-correlation energy is evaluated by means of the local-density approximation or the generalized gradient approximation applied to the complete charge-density; and the ASA kinetic energy is corrected for the nonspherically...... symmetric charge density by a gradient expansion. The technique retains most of the simplicity and the computational efficiency of the LMTO-ASA method, and calculations of atomic volumes and elastic constants of the 4d elements show that it has the accuracy of full-potential methods....

  15. Calculation of 125Te NMR Chemical Shifts at the Full Four-Component Relativistic Level with Taking into Account Solvent and Vibrational Corrections: A Gateway to Better Agreement with Experiment.

    Science.gov (United States)

    Rusakova, Irina L; Rusakov, Yuriy Yu; Krivdin, Leonid B

    2017-06-29

    Four-component relativistic calculations of 125 Te NMR chemical shifts were performed in the series of 13 organotellurium compounds, potential precursors of the biologically active species, at the density functional theory level under the nonrelativistic and four-component fully relativistic conditions using locally dense basis set scheme derived from relativistic Dyall's basis sets. The relativistic effects in tellurium chemical shifts were found to be of as much as 20-25% of the total calculated values. The vibrational and solvent corrections to 125 Te NMR chemical shifts are about, accordingly, 6 and 8% of their total values. The PBE0 exchange-correlation functional turned out to give the best agreement of calculated tellurium shifts with their experimental values giving the mean absolute percentage error of 4% in the range of ∼1000 ppm, provided all corrections are taken into account.

  16. The calculation of electron chemical potential and ion charge state and their influence on plasma conductivity in electrical explosion of metal wire

    International Nuclear Information System (INIS)

    Shi, Zongqian; Wang, Kun; Li, Yao; Shi, Yuanjie; Wu, Jian; Jia, Shenli

    2014-01-01

    The electron chemical potential and ion charge state (average ion charge and ion distribution) are important parameters in calculating plasma conductivity in electrical explosion of metal wire. In this paper, the calculating method of electron chemical potential and ion charge state is discussed at first. For the calculation of electron chemical potential, the ideal free electron gas model and Thomas-Fermi model are compared and analyzed in terms of the coupling constant of plasma. The Thomas-Fermi ionization model, which is used to calculate ion charge state, is compared with the method based on Saha equation. Furthermore, the influence of electron degenerated energy levels and ion excited states in Saha equation on the ion charge state is also analyzed. Then the influence of different calculating methods of electron chemical potential and ion charge state on plasma conductivity is discussed by applying them in the Lee-More conductivity model

  17. Some remarks on the use of the effective medium approximation for the resistivity calculations in liquid noble metals

    International Nuclear Information System (INIS)

    Gorecki, J.

    1982-09-01

    The application of the effective medium approximation (EMA) to the muffin-tin model of liquid metal is considered. The triple correlation function is included in the expression for electrical resistivity. Good agreement with experimental data can be expected for liquid noble metals. (author)

  18. Gibbs energies of protonation and complexation of platinum and vanadate metal ions with naringenin and phenolic acids: Theoretical calculations associated with experimental values

    International Nuclear Information System (INIS)

    Fazary, Ahmed E.; Alshihri, Ayed S.; Alfaifi, Mohammad Y.; Saleh, Kamel A.; Elbehairi, Serag Eldin I.; Fawy, Khaled F.; Abd-Rabboh, Hisham S.M.

    2016-01-01

    Highlights: • The experimental thermodynamic equilibrium and stability constants of vanadium and platinum complexes involving naringin, ferulic acid, p-coumaric acid, caffeic acid, vanillic acid, sinapic acid, and gallic acid were determined. • The theoretical calculations of the free energy changes associated with the ligand protonation, and metal ion–ligand complex formation equilibria using density function theory calculations, providing a complete picture of the microscopic equilibria of the studied complex systems. - Abstract: The Experimental thermodynamic equilibrium (pK_a values) and stability (log β) constants of vanadium and platinum binary and mixed ligand complexes involving naringenin, ferulic acid, p-coumaric acid, caffeic acid, vanillic acid, sinapic acid, and gallic acid were determined at 310.15 K in 0.16 mol·dm"−"3 KCl aqueous solutions using pH-potentiometric technique and by means of two estimation models (HYPERQUAD 2008 and Bjerrum–Calvin). The theoretical calculations of overall protonation and stability constants of the metal complex species in solution were predicted as the free energy change associated with the ligand protonation, and metal ion–ligand complex formation equilibria (species solvation/de-solvation) using ab initio and density function theory (DFT) calculations. The usage of the experimental potentiometry technique and theoretical predictions provides a complete picture of the microscopic equilibria of the studied systems (vanadium/platinum–naringenin–phenolic acid). Specifically, this theoretically DFT predications would be useful to determine the most real protonation constants of the studied bioligands in which the binding sites changes due to the ligand protonation/deprotonation equilibria. Also, the complexing capacities of vanadium and platinum towards naringenin, ferulic acid, p-coumaric acid, caffeic acid, vanillic acid, sinapic acid, and gallic acid in solutions were evaluated and discussed. From the

  19. Calculation of energetic characteristics of 3d-transition metal ion aquacomplexes in tetrahedral and octahedral coordination by broadened Hukkel method

    International Nuclear Information System (INIS)

    Zhogolev, D.A.; Bunyatyan, B.Kh.; Yatsimirskij, K.B.

    1975-01-01

    Aquacomplexes formation energies of bi- and trivalent ions of 3d transition metals from Sc to Ni in the tetrahedral and octahedral coordinations have been calculated to compare their energetic advantages. Unlike ions of alkali metals and halogens, a tendency for higher or at least equal energetic effect of the formation of a tetrahedral complex, compared to octahedral, is characteristic of the ions under study. This can be explained by an increase in the covalency degree of the bond ion-ligand and by a considerable charge transfer from ligands to the central ion in the case of transition elements

  20. Correction to: Applicability and accuracy of pretest probability calculations implemented in the NICE clinical guideline for decision making about imaging in patients with chest pain of recent onset.

    Science.gov (United States)

    Roehle, Robert; Wieske, Viktoria; Schuetz, Georg M; Gueret, Pascal; Andreini, Daniele; Meijboom, Willem Bob; Pontone, Gianluca; Garcia, Mario; Alkadhi, Hatem; Honoris, Lily; Hausleiter, Jörg; Bettencourt, Nuno; Zimmermann, Elke; Leschka, Sebastian; Gerber, Bernhard; Rochitte, Carlos; Schoepf, U Joseph; Shabestari, Abbas Arjmand; Nørgaard, Bjarne; Sato, Akira; Knuuti, Juhani; Meijs, Matthijs F L; Brodoefel, Harald; Jenkins, Shona M M; Øvrehus, Kristian Altern; Diederichsen, Axel Cosmus Pyndt; Hamdan, Ashraf; Halvorsen, Bjørn Arild; Rodriguez, Vladimir Mendoza; Wan, Yung Liang; Rixe, Johannes; Sheikh, Mehraj; Langer, Christoph; Ghostine, Said; Martuscelli, Eugenio; Niinuma, Hiroyuki; Scholte, Arthur; Nikolaou, Konstantin; Ulimoen, Geir; Zhang, Zhaoqi; Mickley, Hans; Nieman, Koen; Kaufmann, Philipp A; Buechel, Ronny Ralf; Herzog, Bernhard A; Clouse, Melvin; Halon, David A; Leipsic, Jonathan; Bush, David; Jakamy, Reda; Sun, Kai; Yang, Lin; Johnson, Thorsten; Laissy, Jean-Pierre; Marcus, Roy; Muraglia, Simone; Tardif, Jean-Claude; Chow, Benjamin; Paul, Narinder; Maintz, David; Hoe, John; de Roos, Albert; Haase, Robert; Laule, Michael; Schlattmann, Peter; Dewey, Marc

    2018-06-01

    The original version of this article, published on 19 March 2018, unfortunately contained a mistake. The following correction has therefore been made in the original: The names of the authors Philipp A. Kaufmann, Ronny Ralf Buechel and Bernhard A. Herzog were presented incorrectly.

  1. View-Angle Tilting and Slice-Encoding Metal Artifact Correction for Artifact Reduction in MRI: Experimental Sequence Optimization for Orthopaedic Tumor Endoprostheses and Clinical Application.

    Directory of Open Access Journals (Sweden)

    Pia M Jungmann

    Full Text Available MRI plays a major role in follow-up of patients with malignant bone tumors. However, after limb salvage surgery, orthopaedic tumor endoprostheses might cause significant metal-induced susceptibility artifacts.To evaluate the benefit of view-angle tilting (VAT and slice-encoding metal artifact correction (SEMAC for MRI of large-sized orthopaedic tumor endoprostheses in an experimental model and to demonstrate clinical benefits for assessment of periprosthetic soft tissue abnormalities.In an experimental setting, tumor endoprostheses (n=4 were scanned at 1.5T with three versions of optimized high-bandwidth turbo-spin-echo pulse sequences: (i standard, (ii VAT and (iii combined VAT and SEMAC (VAT&SEMAC. Pulse sequences included coronal short-tau-inversion-recovery (STIR, coronal T1-weighted (w, transverse T1-w and T2-w TSE sequences. For clinical evaluation, VAT&SEMAC was compared to conventional metal artifact-reducing MR sequences (conventional MR in n=25 patients with metal implants and clinical suspicion of tumor recurrence or infection. Diameters of artifacts were measured quantitatively. Qualitative parameters were assessed on a five-point scale (1=best, 5=worst: "image distortion", "artificial signal changes at the edges" and "diagnostic confidence". Imaging findings were correlated with pathology. T-tests and Wilcoxon-signed rank tests were used for statistical analyses.The true size of the prostheses was overestimated on MRI (P<0.05. A significant reduction of artifacts was achieved by VAT (P<0.001 and VAT&SEMAC (P=0.003 compared to the standard group. Quantitative scores improved in the VAT and VAT&SEMAC group (P<0.05. On clinical MR images, artifact diameters were significantly reduced in the VAT&SEMAC-group as compared with the conventional-group (P<0.001. Distortion and artificial signal changes were reduced and diagnostic confidence improved (P<0.05. In two cases, tumor-recurrence, in ten cases infection and in thirteen cases other

  2. Reactions of laser-ablated Co, Rh, and Ir with CO: Infrared spectra and density functional calculations of the metal carbonyl molecules, cations and anions in solid neon

    International Nuclear Information System (INIS)

    Zhou, M.; Andrews, L.

    1999-01-01

    Laser ablation produces metal atoms, cations, and electrons for reaction with CO during condensation in excess neon at 4 K. Infrared spectra are observed for the metal carbonyls, cations, and anions, which are identified from isotopic shifts ( 13 CO, C 18 O) and splittings using mixed isotopic precursors. Density functional calculations with pseudopotentials for Rh and Ir predict the observed carbonyl stretching frequencies within 1--2%. This characterization of the simple RhCO + , RhCO, and RhCO - (and Ir) species over a 350 cm -1 range provides a scale for comparison of larger catalytically active Rh and Ir carbonyl complexes in solution and on surfaces to estimate charge on the metal center. This work provides the first spectroscopic characterization of Rh and Ir carbonyl cations and anions except for the stable tetracarbonyl anions in solution

  3. Half-metallicity and electronic structures for carbon-doped group III-nitrides: Calculated with a modified Becke-Johnson potential

    Science.gov (United States)

    Fan, Shuai-wei; Wang, Ri-gao; Xu, Pemg

    2016-09-01

    The electronic structures and magnetism for carbon-doped group III-nitrides are investigated by utilizing the first principle method with the modified Becke-Johnson potential. Calculations show that carbon substituting cations (anions) would induce the group III-nitrides to be paramagnetic metals (half-metallic ferromagnets). Single carbon substituting nitrogen could produce 1.00μB magnetic moment. Electronic structures indicate that the carriers-mediated double-exchange interaction plays a crucial role in forming the ferromagnetism. Based on the mean-field theory, the Curie temperature for carbon-doped group III-nitrides would be above the room temperature. Negative chemical pair interactions imply that carbon dopants tend to form clustering distribution in group III-nitrides. The nitrogen vacancy would make the carbon-doped group III-nitrides lose the half-metallic ferromagnetism.

  4. SU-E-T-552: Monte Carlo Calculation of Correction Factors for a Free-Air Ionization Chamber in Support of a National Air-Kerma Standard for Electronic Brachytherapy

    Energy Technology Data Exchange (ETDEWEB)

    Mille, M; Bergstrom, P [National Institute of Standards and Technology, Gaithersburg, MD (United States)

    2015-06-15

    Purpose: To use Monte Carlo radiation transport methods to calculate correction factors for a free-air ionization chamber in support of a national air-kerma standard for low-energy, miniature x-ray sources used for electronic brachytherapy (eBx). Methods: The NIST is establishing a calibration service for well-type ionization chambers used to characterize the strength of eBx sources prior to clinical use. The calibration approach involves establishing the well-chamber’s response to an eBx source whose air-kerma rate at a 50 cm distance is determined through a primary measurement performed using the Lamperti free-air ionization chamber. However, the free-air chamber measurements of charge or current can only be related to the reference air-kerma standard after applying several corrections, some of which are best determined via Monte Carlo simulation. To this end, a detailed geometric model of the Lamperti chamber was developed in the EGSnrc code based on the engineering drawings of the instrument. The egs-fac user code in EGSnrc was then used to calculate energy-dependent correction factors which account for missing or undesired ionization arising from effects such as: (1) attenuation and scatter of the x-rays in air; (2) primary electrons escaping the charge collection region; (3) lack of charged particle equilibrium; (4) atomic fluorescence and bremsstrahlung radiation. Results: Energy-dependent correction factors were calculated assuming a monoenergetic point source with the photon energy ranging from 2 keV to 60 keV in 2 keV increments. Sufficient photon histories were simulated so that the Monte Carlo statistical uncertainty of the correction factors was less than 0.01%. The correction factors for a specific eBx source will be determined by integrating these tabulated results over its measured x-ray spectrum. Conclusion: The correction factors calculated in this work are important for establishing a national standard for eBx which will help ensure that dose

  5. Use Residual Correction Method and Monotone Iterative Technique to Calculate the Upper and Lower Approximate Solutions of Singularly Perturbed Non-linear Boundary Value Problems

    Directory of Open Access Journals (Sweden)

    Chi-Chang Wang

    2013-09-01

    Full Text Available This paper seeks to use the proposed residual correction method in coordination with the monotone iterative technique to obtain upper and lower approximate solutions of singularly perturbed non-linear boundary value problems. First, the monotonicity of a non-linear differential equation is reinforced using the monotone iterative technique, then the cubic-spline method is applied to discretize and convert the differential equation into the mathematical programming problems of an inequation, and finally based on the residual correction concept, complex constraint solution problems are transformed into simpler questions of equational iteration. As verified by the four examples given in this paper, the method proposed hereof can be utilized to fast obtain the upper and lower solutions of questions of this kind, and to easily identify the error range between mean approximate solutions and exact solutions.

  6. SU-G-IeP1-06: Estimating Relative Tissue Density From Quantitative MR Images: A Novel Perspective for MRI-Only Heterogeneity Corrected Dose Calculation

    International Nuclear Information System (INIS)

    Soliman, A; Hashemi, M; Safigholi, H; Tchistiakova, E; Song, W

    2016-01-01

    Purpose: To explore the feasibility of extracting the relative density from quantitative MRI measurements as well as estimate a correlation between the extracted measures and CT Hounsfield units. Methods: MRI has the ability to separate water and fat signals, producing two separate images for each component. By performing appropriate corrections on the separated images, quantitative measurement of water and fat mass density can be estimated. This work aims to test this hypothesis on 1.5T.Peanut oil was used as fat-representative, while agar as water-representative. Gadolinium Chloride III and Sodium Chloride were added to the agar solution to adjust the relaxation times and the medium conductivity, respectively. Peanut oil was added to the agar solution with different percentages: 0%, 3%, 5%, 10%, 20%, 30%, 40%, 50%, 60%, 70%, 80%, 90% and 100%. The phantom was scanned on 1.5T GE Optima 450W with the body coil using a multigradient echo sequences. Water/fat separation were performed while correcting for main field (B0) inhomogeneity and T_2* relaxation time. B1+ inhomogeneities were ignored. The phantom was subsequently scanned on a Philips Brilliance CT Big Bore. MR-corrected fat signal from all vials were normalized to 100% fat signal. CT Hounsfield values were then compared to those obtained from the normalized MR-corrected fat values as well as to the phantom for validation. Results: Good agreement were found between CT HU and the MR-extracted fat values (R"2 = 0.98). CT HU also showed excellent agreement with the prepared fat fractions (R"2=0.99). Vials with 70%, 80%, and 90% fat percentages showed inhomogeneous distributions, however their results were included for completion. Conclusion: Quantitative MRI water/fat imaging can be potentially used to extract the relative tissue density. Further in-vivo validation are required.

  7. SU-G-IeP1-06: Estimating Relative Tissue Density From Quantitative MR Images: A Novel Perspective for MRI-Only Heterogeneity Corrected Dose Calculation

    Energy Technology Data Exchange (ETDEWEB)

    Soliman, A; Hashemi, M; Safigholi, H [Sunnybrook Research Institute, Toronto, ON (Canada); Sunnybrook Health Sciences Centre, Toronto, ON (Canada); Tchistiakova, E [Sunnybrook Health Sciences Centre, Toronto, ON (Canada); University of Toronto, Toronto, ON (Canada); Song, W [Sunnybrook Research Institute, Toronto, ON (Canada); Sunnybrook Health Sciences Centre, Toronto, ON (Canada); University of Toronto, Toronto, ON (Canada)

    2016-06-15

    Purpose: To explore the feasibility of extracting the relative density from quantitative MRI measurements as well as estimate a correlation between the extracted measures and CT Hounsfield units. Methods: MRI has the ability to separate water and fat signals, producing two separate images for each component. By performing appropriate corrections on the separated images, quantitative measurement of water and fat mass density can be estimated. This work aims to test this hypothesis on 1.5T.Peanut oil was used as fat-representative, while agar as water-representative. Gadolinium Chloride III and Sodium Chloride were added to the agar solution to adjust the relaxation times and the medium conductivity, respectively. Peanut oil was added to the agar solution with different percentages: 0%, 3%, 5%, 10%, 20%, 30%, 40%, 50%, 60%, 70%, 80%, 90% and 100%. The phantom was scanned on 1.5T GE Optima 450W with the body coil using a multigradient echo sequences. Water/fat separation were performed while correcting for main field (B0) inhomogeneity and T{sub 2}* relaxation time. B1+ inhomogeneities were ignored. The phantom was subsequently scanned on a Philips Brilliance CT Big Bore. MR-corrected fat signal from all vials were normalized to 100% fat signal. CT Hounsfield values were then compared to those obtained from the normalized MR-corrected fat values as well as to the phantom for validation. Results: Good agreement were found between CT HU and the MR-extracted fat values (R{sup 2} = 0.98). CT HU also showed excellent agreement with the prepared fat fractions (R{sup 2}=0.99). Vials with 70%, 80%, and 90% fat percentages showed inhomogeneous distributions, however their results were included for completion. Conclusion: Quantitative MRI water/fat imaging can be potentially used to extract the relative tissue density. Further in-vivo validation are required.

  8. MO-FG-CAMPUS-JeP1-05: Water Equivalent Path Length Calculations Using Scatter-Corrected Head and Neck CBCT Images to Evaluate Patients for Adaptive Proton Therapy

    Energy Technology Data Exchange (ETDEWEB)

    Kim, J; Park, Y; Sharp, G; Winey, B [Massachusetts General Hospital and Harvard Medical School, Boston, MA (United States)

    2016-06-15

    Purpose: To establish a method to evaluate the dosimetric impact of anatomic changes in head and neck patients during proton therapy by using scatter-corrected cone-beam CT (CBCT) images. Methods: The water equivalent path length (WEPL) was calculated to the distal edge of PTV contours by using tomographic images available for six head and neck patients received photon therapy. The proton range variation was measured by calculating the difference between the distal WEPLs calculated with the planning CT and weekly treatment CBCT images. By performing an automatic rigid registration, six degrees-of-freedom (DOF) correction was made to the CBCT images to account for the patient setup uncertainty. For accurate WEPL calculations, an existing CBCT scatter correction algorithm, whose performance was already proven for phantom images, was calibrated for head and neck patient images. Specifically, two different image similarity measures, mutual information (MI) and mean square error (MSE), were tested for the deformable image registration (DIR) in the CBCT scatter correction algorithm. Results: The impact of weight loss was reflected in the distal WEPL differences with the aid of the automatic rigid registration reducing the influence of patient setup uncertainty on the WEPL calculation results. The WEPL difference averaged over distal area was 2.9 ± 2.9 (mm) across all fractions of six patients and its maximum, mostly found at the last available fraction, was 6.2 ± 3.4 (mm). The MSE-based DIR successfully registered each treatment CBCT image to the planning CT image. On the other hand, the MI-based DIR deformed the skin voxels in the planning CT image to the immobilization mask in the treatment CBCT image, most of which was cropped out of the planning CT image. Conclusion: The dosimetric impact of anatomic changes was evaluated by calculating the distal WEPL difference with the existing scatter-correction algorithm appropriately calibrated. Jihun Kim, Yang-Kyun Park

  9. Synthesis, characterization, MCD spectroscopy, and TD-DFT calculations of copper-metalated nonperipherally substituted octaoctyl derivatives of tetrabenzotriazaporphyrin, cis- and trans-tetrabenzodiazaporphyrin, tetrabenzomonoazaporphyrin, and tetrabenzoporphyrin.

    Science.gov (United States)

    Mack, John; Sosa-Vargas, Lydia; Coles, Simon J; Tizzard, Graham J; Chambrier, Isabelle; Cammidge, Andrew N; Cook, Michael J; Kobayashi, Nagao

    2012-12-03

    Synthesis of the title compounds has been achieved through refinement of a recently reported synthetic protocol whereby varying equivalents of MeMgBr are reacted with 1,4-dioctylphthalonitrile to produce mixtures favoring specific hybrid structures. The initially formed magnesium-metalated compounds are obtained as pure materials and include, for the first time, both isomers (cis and trans) of tetrabenzodiazaporphyrin. The compounds were demetalated to the metal-free analogues, which were then converted into the copper-metalated derivatives. The X-ray structure of the copper tetrabenzotriazaporphyrin derivative is reported. The metal-free and copper-metalated macrocycles exhibit columnar mesophase behavior, and it is found that the mesophase stability is unexpectedly reduced in the diazaporphyrin derivatives compared to the rest of the series. The results of time-dependent density functional theory calculations for the copper complexes are compared to the observed optical properties. Michl's perimeter model was used as a conceptual framework for analyzing the magnetic circular dichroism spectral data, which predicted and accounted for trends in the observed experimental spectra.

  10. Electroweak corrections

    International Nuclear Information System (INIS)

    Beenakker, W.J.P.

    1989-01-01

    The prospect of high accuracy measurements investigating the weak interactions, which are expected to take place at the electron-positron storage ring LEP at CERN and the linear collider SCL at SLAC, offers the possibility to study also the weak quantum effects. In order to distinguish if the measured weak quantum effects lie within the margins set by the standard model and those bearing traces of new physics one had to go beyond the lowest order and also include electroweak radiative corrections (EWRC) in theoretical calculations. These higher-order corrections also can offer the possibility of getting information about two particles present in the Glashow-Salam-Weinberg model (GSW), but not discovered up till now, the top quark and the Higgs boson. In ch. 2 the GSW standard model of electroweak interactions is described. In ch. 3 some special techniques are described for determination of integrals which are responsible for numerical instabilities caused by large canceling terms encountered in the calculation of EWRC effects, and methods necessary to get hold of the extensive algebra typical for EWRC. In ch. 4 various aspects related to EWRC effects are discussed, in particular the dependence of the unknown model parameters which are the masses of the top quark and the Higgs boson. The processes which are discussed are production of heavy fermions from electron-positron annihilation and those of the fermionic decay of the Z gauge boson. (H.W.). 106 refs.; 30 figs.; 6 tabs.; schemes

  11. Enhancing the calculation accuracy of performance characteristics of power-generating units by correcting general measurands based on matching energy balances

    Science.gov (United States)

    Shchinnikov, P. A.; Safronov, A. V.

    2014-12-01

    General principles of a procedure for matching energy balances of thermal power plants (TPPs), whose use enhances the accuracy of information-measuring systems (IMSs) during calculations of performance characteristics (PCs), are stated. To do this, there is the possibility for changing values of measured and calculated variables within intervals determined by measurement errors and regulations. An example of matching energy balances of the thermal power plants with a T-180 turbine is made. The proposed procedure allows one to reduce the divergence of balance equations by 3-4 times. It is shown also that the equipment operation mode affects the profit deficiency. Dependences for the divergence of energy balances on the deviation of input parameters and calculated data for the fuel economy before and after matching energy balances are represented.

  12. RESOLUTE PET/MRI Attenuation Correction for O-(2-F-fluoroethyl)-L-tyrosine (FET) in Brain Tumor Patients with Metal Implants

    DEFF Research Database (Denmark)

    Ladefoged, Claes N; Andersen, Flemming L; Kjær, Andreas

    2017-01-01

    of agreement for TMAX/B was for RESOLUTE (-3%; 4%), Dixon (-9%; 16%), and UTE (-7%; 10%). The absolute error when measuring BTV was 0.7 ± 1.9 mL (N.S) with RESOLUTE, 5.3 ± 10 mL using Dixon, and 1.7 ± 3.7 mL using UTE. RESOLUTE performed best in the identification of the location of peak activity and in brain...... to be quantitatively correct in order to be used clinically, which require accurate attenuation correction (AC) in PET/MRI. The aim of this study was to evaluate the use of the subject-specific MR-derived AC method RESOLUTE in post-operative brain tumor patients.Methods:We analyzed 51 post-operative brain tumor...... patients (68 examinations, 200 MBq [18F]-FET) investigated in a PET/MRI scanner. MR-AC maps were acquired using: (1) the Dixon water fat separation sequence, (2) the ultra short echo time (UTE) sequences, (3) calculated using our new RESOLUTE methodology, and (4) a same day low-dose CT used as reference...

  13. Including screening in van der Waals corrected density functional theory calculations: The case of atoms and small molecules physisorbed on graphene

    Energy Technology Data Exchange (ETDEWEB)

    Silvestrelli, Pier Luigi; Ambrosetti, Alberto [Dipartimento di Fisica e Astronomia, Università di Padova, via Marzolo 8, I–35131 Padova, Italy and DEMOCRITOS National Simulation Center of the Italian Istituto Officina dei Materiali (IOM) of the Italian National Research Council (CNR), Trieste (Italy)

    2014-03-28

    The Density Functional Theory (DFT)/van der Waals-Quantum Harmonic Oscillator-Wannier function (vdW-QHO-WF) method, recently developed to include the vdW interactions in approximated DFT by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique, is applied to the cases of atoms and small molecules (X=Ar, CO, H{sub 2}, H{sub 2}O) weakly interacting with benzene and with the ideal planar graphene surface. Comparison is also presented with the results obtained by other DFT vdW-corrected schemes, including PBE+D, vdW-DF, vdW-DF2, rVV10, and by the simpler Local Density Approximation (LDA) and semilocal generalized gradient approximation approaches. While for the X-benzene systems all the considered vdW-corrected schemes perform reasonably well, it turns out that an accurate description of the X-graphene interaction requires a proper treatment of many-body contributions and of short-range screening effects, as demonstrated by adopting an improved version of the DFT/vdW-QHO-WF method. We also comment on the widespread attitude of relying on LDA to get a rough description of weakly interacting systems.

  14. Lattice calculation of 1/p2 corrections to αs and of Λrm(QCD) in the MOM-tilde scheme

    International Nuclear Information System (INIS)

    Boucaud, Ph.; Burgio, G.; Di Renzo, F.; Leroy, J.P.; Micheli, J.; Parrinello, C.; Pene, O.; Pittori, C.; Rodriguez-Quintero, J.; Roiesnel, C.; Sharkey, K.

    2000-01-01

    We report on very strong evidence of the occurrence of power terms in as(p), the QCD running coupling constant in the MOM-tilde scheme, by analyzing non-perturbative measurements from the lattice three-gluon vertex between 2.0 and 10.0 GeV at zero flavor. While putting forward the caveat that this definition of the coupling is a gauge dependent one, the general relevance of such an occurrence is discussed. We fit Λ rm-bar(MS) (n f =0)= 237 /pm 3/ + 0 - 10 MeV in perfect agreement with the result obtained by the ALPHA group with a totally different method. The power correction to as(p) is fitted to (0.63/pm 0.03/ + 0.0 - 0.13),rm GeV 2 /p 2 . (author)

  15. Current status of the DIN EN 13480-3. Metallic industrial piping. Design and calculation; Aktueller Stand der DIN EN 13480-3. Metallische industrielle Rohrleitung. Konstruktion und Berechnung

    Energy Technology Data Exchange (ETDEWEB)

    Weber, Jochen [BHR Hochdruck-Rohrleitungsbau GmbH, Essen (Germany); Lange, Heinz-Wilhelm [LISEGA AG, Zeven (Germany)

    2009-05-15

    This article reports on the current status of the EN 13480-3. Information was also provided on this subject at the 24th FDBR Conference on Pipe Technology in March 2009 in Magdeburg, Germany. The code was published in the year 2002 and was at first applied with some hesitation, but is now widely followed. To create a common European code 'Metallic industrial piping systems - Design and calculation', which has grown out of a variety of national guidelines, was an impressive feat by all those involved, which will not be depreciated or placed in question here. However, as is to be expected with such a new and complex set of rules, some weak points and errors became evident in its implementation. The FDBR working group 'Strength Calculation / Technical Codes' has identified these errors and elaborated corrective suggestions. On the occasion of the 22nd Plenary Session of the CEN/TC267 in November 2008 it was agreed that this year, 2009, an updated working version of the norm will first be created. This forms the basis of the planned publication of a revised edition of the EN 13480-3 in the first quarter of 2010. Unfortunately, at the moment very few European countries are participating in the revision of the code. (orig.)

  16. Aspherical-atom modeling of coordination compounds by single-crystal X-ray diffraction allows the correct metal atom to be identified.

    Science.gov (United States)

    Dittrich, Birger; Wandtke, Claudia M; Meents, Alke; Pröpper, Kevin; Mondal, Kartik Chandra; Samuel, Prinson P; Amin Sk, Nurul; Singh, Amit Pratap; Roesky, Herbert W; Sidhu, Navdeep

    2015-02-02

    Single-crystal X-ray diffraction (XRD) is often considered the gold standard in analytical chemistry, as it allows element identification as well as determination of atom connectivity and the solid-state structure of completely unknown samples. Element assignment is based on the number of electrons of an atom, so that a distinction of neighboring heavier elements in the periodic table by XRD is often difficult. A computationally efficient procedure for aspherical-atom least-squares refinement of conventional diffraction data of organometallic compounds is proposed. The iterative procedure is conceptually similar to Hirshfeld-atom refinement (Acta Crystallogr. Sect. A- 2008, 64, 383-393; IUCrJ. 2014, 1,61-79), but it relies on tabulated invariom scattering factors (Acta Crystallogr. Sect. B- 2013, 69, 91-104) and the Hansen/Coppens multipole model; disordered structures can be handled as well. Five linear-coordinate 3d metal complexes, for which the wrong element is found if standard independent-atom model scattering factors are relied upon, are studied, and it is shown that only aspherical-atom scattering factors allow a reliable assignment. The influence of anomalous dispersion in identifying the correct element is investigated and discussed. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. A semiempirical self-consistent CNDO/2M scheme for calculation of clusters simulating active sites on transition metal oxides

    Energy Technology Data Exchange (ETDEWEB)

    Korsunov, V A; Chuvylkin, N D; Zhidomirov, G M; Kazanskii, V B

    1978-09-01

    The developed CNDO/2M scheme, which allows for the presence of up to five different ''end quasi-atoms'' in a cluster, was implemented in a FORTRAN program and tested in calculation of ScO, ScF, and MnO/sub 4/- systems and of model clusters HOX(OH)/sub 3/ and HOXO/sub 3/ for X = Si and Ti. The calculation results showed that the CNDO/2M scheme is well-suited for qualitative quantum-chemical analysis of intermediate para- and diamagnetic oxygen containing complexes involved in heterogeneous processes catalyzed by TM oxides.

  18. Doping of alkali, alkaline-earth, and transition metals in covalent-organic frameworks for enhancing CO2 capture by first-principles calculations and molecular simulations.

    Science.gov (United States)

    Lan, Jianhui; Cao, Dapeng; Wang, Wenchuan; Smit, Berend

    2010-07-27

    We use the multiscale simulation approach, which combines the first-principles calculations and grand canonical Monte Carlo simulations, to comprehensively study the doping of a series of alkali (Li, Na, and K), alkaline-earth (Be, Mg, and Ca), and transition (Sc and Ti) metals in nanoporous covalent organic frameworks (COFs), and the effects of the doped metals on CO2 capture. The results indicate that, among all the metals studied, Li, Sc, and Ti can bind with COFs stably, while Be, Mg, and Ca cannot, because the binding of Be, Mg, and Ca with COFs is very weak. Furthermore, Li, Sc, and Ti can improve the uptakes of CO2 in COFs significantly. However, the binding energy of a CO2 molecule with Sc and Ti exceeds the lower limit of chemisorptions and, thus, suffers from the difficulty of desorption. By the comparative studies above, it is found that Li is the best surface modifier of COFs for CO2 capture among all the metals studied. Therefore, we further investigate the uptakes of CO2 in the Li-doped COFs. Our simulation results show that at 298 K and 1 bar, the excess CO2 uptakes of the Li-doped COF-102 and COF-105 reach 409 and 344 mg/g, which are about eight and four times those in the nondoped ones, respectively. As the pressure increases to 40 bar, the CO2 uptakes of the Li-doped COF-102 and COF-105 reach 1349 and 2266 mg/g at 298 K, respectively, which are among the reported highest scores to date. In summary, doping of metals in porous COFs provides an efficient approach for enhancing CO2 capture.

  19. Metal-on-metal hip joint tribology.

    Science.gov (United States)

    Dowson, D; Jin, Z M

    2006-02-01

    The basic tribological features of metal-on-metal total hip replacements have been reviewed to facilitate an understanding of the engineering science underpinning the renaissance of these hard-on-hard joints. Metal-on-polymer hip replacements operate in the boundary lubrication regime, thus leading to the design guidance to reduce the femoral head diameter as much as is feasible to minimize frictional torque and volumetric wear. This explains why the gold-standard implant of this form from the past half-century had a diameter of only 22.225 mm (7/8 in). Metal-on-metal implants can operate in the mild mixed lubrication regime in which much of the applied load is supported by elastohydrodynamic films. Correct tribological design leads to remarkably low steady state wear rates. Promotion of the most effective elastohydrodynamic films calls for the largest possible head diameters and the smallest clearances that can reasonably be adopted, consistent with fine surface finishes, good sphericity and minimal structural elastic deformation of the cup on its foundations. This guidance, which is opposite in form to that developed for metal-on-polymer joints, is equally valid for solid (monolithic) metallic heads on metallic femoral stems and surface replacement femoral shells. Laboratory measurements of friction and wear in metal-on-metal joints have confirmed their potential to achieve a very mild form of mixed lubrication. The key lies in the generation of effective elastohydrodynamic lubricating films of adequate thickness compared with the composite roughness of the head and cup. The calculation of the film thickness is by no means easy, but the full procedure is outlined and the use of an empirical formula that displays good agreement with calculations based upon the full numerical solutions is explained. The representation of the lambda ratio, lambda, embracing both film thickness and composite roughness, is described.

  20. Design, calculation and experimental studies for liquid metal system main parameters in support of the liquid lithium fusion reactor

    International Nuclear Information System (INIS)

    Evtikhin, V.A.; Lyublinski, I.E.; Vertkov, A.V.

    2001-01-01

    A new concept of a Liquid Lithium Fusion Reactor and the first experimental results were presented at the 16th IAEA Conference on Fusion Energy. During the past two years theoretical estimations have been made, and calculated and experimental results have been obtained in confirmation of this concept and supporting its progress. The main results of this work are given in the paper. (author)

  1. Design, calculation and experimental studies for liquid metal system main parameters in support of the liquid lithium fusion reactor

    International Nuclear Information System (INIS)

    Evtikhin, V.A.; Lyublinski, I.E.; Vertkov, A.V.

    1999-01-01

    A new concept of a Liquid Lithium Fusion Reactor and the first experimental results were presented at the 16th IAEA Conference on Fusion Energy. During the past two years theoretical estimations have been made, and calculated and experimental results have been obtained in confirmation of this concept and supporting its progress. The main results of this work are given in the paper. (author)

  2. Evaluation of the Analytical Anisotropic Algorithm (AAA) in dose calculation for fields with non-uniform fluences considering heterogeneity correction; Avaliacao do Algoritmo Analitico Anisotropico (AAA) no calculo de dose para campos com fluencia nao uniforme considerando correcao de heterogeneidade

    Energy Technology Data Exchange (ETDEWEB)

    Bornatto, P.; Funchal, M.; Bruning, F.; Toledo, H.; Lyra, J.; Fernandes, T.; Toledo, F.; Marciao, C., E-mail: pricila_bornatto@yahoo.com.br [Hospital Erasto Gaertner (LPCC), Curitiba, PR (Brazil). Departamento de Radioterapia

    2014-08-15

    The purpose of this study is to evaluate the calculation of dose distribution AAA (Varian Medical Systems) for fields with non-uniform fluences considering heterogeneity correction. Five different phantoms were used with different density materials. These phantoms were scanned in the CT BrightSpeed (©GE Healthcare) upon the array of detectors MAPCHECK2 TM (Sun Nuclear Corporation) and irradiated in a linear accelerator 600 CD (Varian Medical Systems) 6MV and rate dose 400MU/min with isocentric setup. The fluences used were exported from IMRT plans, calculated by ECLIPSE™ planning system (Varian Medical Systems), and a 10x10 cm{sup 2} field to assess the heterogeneity correction for uniform fluence. The measured dose distribution was compared to the calculated by Gamma analysis with approval criteria of 3% / 3 mm and 10% threshold. The evaluation was performed using the software SNCPatient (Sun Nuclear Corporation) and considering absolute dose normalized at maximum. The phantoms best performers were those with low density materials, with an average of 99.2% approval. Already phantoms with plates of higher density material presented various fluences below 95% of the points approved. The average value reached 94.3%. It was observed a dependency between fluency and approved percentage points, whereas for the same fluency, 100% of the points have been approved in all phantoms. The approval criteria for IMRT plans recommended in most centers is 3% / 3mm with at least 95% of points approved, it can be concluded that, under these conditions, the IMRT plans with heterogeneity correction can be performed , however the quality control must be careful because the difficulty of the system to accurately predict the dose distribution in certain situations. (author)

  3. Corrections to primordial nucleosynthesis

    International Nuclear Information System (INIS)

    Dicus, D.A.; Kolb, E.W.; Gleeson, A.M.; Sudarshan, E.C.G.; Teplitz, V.L.; Turner, M.S.

    1982-01-01

    The changes in primordial nucleosynthesis resulting from small corrections to rates for weak processes that connect neutrons and protons are discussed. The weak rates are corrected by improved treatment of Coulomb and radiative corrections, and by inclusion of plasma effects. The calculations lead to a systematic decrease in the predicted 4 He abundance of about ΔY = 0.0025. The relative changes in other primoridal abundances are also 1 to 2%

  4. Calculation of thermal neutron self-shielding correction factors for aqueous bulk sample prompt gamma neutron activation analysis using the MCNP code

    International Nuclear Information System (INIS)

    Nasrabadi, M.N.; Jalali, M.; Mohammadi, A.

    2007-01-01

    In this work thermal neutron self-shielding in aqueous bulk samples containing neutron absorbing materials is studied using bulk sample prompt gamma neutron activation analysis (BSPGNAA) with the MCNP code. The code was used to perform three dimensional simulations of a neutron source, neutron detector and sample of various material compositions. The MCNP model was validated against experimental measurements of the neutron flux performed using a BF 3 detector. Simulations were performed to predict thermal neutron self-shielding in aqueous bulk samples containing neutron absorbing solutes. In practice, the MCNP calculations are combined with experimental measurements of the relative thermal neutron flux over the sample's surface, with respect to a reference water sample, to derive the thermal neutron self-shielding within the sample. The proposed methodology can be used for the determination of the elemental concentration of unknown aqueous samples by BSPGNAA where knowledge of the average thermal neutron flux within the sample volume is required

  5. Calculation and Designing of Up-to-Date Gas-Flame Plants for Metal Heating and Heat Treatment

    Directory of Open Access Journals (Sweden)

    V. I. Тimoshpolsky

    2008-01-01

    Full Text Available An analysis of development trends in the CIS machine-building industry and current status of the heating and heat treatment furnaces of main machine-building enterprises of the Republic of Belarus as of the 1st quarter of 2008 is given in the paper.The paper presents the most efficient engineering solutions from technological and economic point of view that concern calculation and designing of up-to-date gas-flame plants which are to be applied for modernization of the current heating and heat treatment furnaces of the machine-building enterprises in the Republic of Belarus.A thermo-technical calculation of main indices of the up-to-date gas-flame plant has been carried out in the paper.

  6. Application of Ab Initio Electronic Structure Calculations in Construction of Phase Diagrams of Metallic Systems with Complex Phases

    Czech Academy of Sciences Publication Activity Database

    Šob, Mojmír; Kroupa, Aleš; Pavlů, Jana; Vřešťál, Jan

    2009-01-01

    Roč. 150, č. 1 (2009), s. 1-28 ISSN 1012-0394 R&D Projects: GA MŠk OC 147; GA ČR GA106/07/1078 Institutional research plan: CEZ:AV0Z20410507 Keywords : Ab initio calculations * CALPHAD method * Laves phases * sigma phase * ternary systems * super-austenitic steels Subject RIV: BM - Solid Matter Physics ; Magnetism

  7. Analysis of electron-positron momentum spectra of metallic alloys as supported by first-principles calculations

    OpenAIRE

    Folegati, P.; Makkonen, I.; Ferragut, R.; Puska, Martti J.

    2007-01-01

    Electron-positron momentum distributions measured by the coincidence Doppler broadening method can be used in the chemical analysis of the annihilation environment, typically a vacancy-impurity complex in a solid. In the present work, we study possibilities for a quantitative analysis, i.e., for distinguishing the average numbers of different atomic species around the defect. First-principles electronic structure calculations self-consistently determining electron and positron densities and i...

  8. Shape optimization of metal forming and forging products using the stress equivalent static loads calculated from a virtual model

    International Nuclear Information System (INIS)

    Jang, Hwan Hak; Jeong, Seong Beom; Park, Gyung Jin

    2012-01-01

    A shape optimization is proposed to obtain the desired final shape of forming and forging products in the manufacturing process. The final shape of a forming product depends on the shape parameters of the initial blank shape. The final shape of a forging product depends on the shape parameters of the billet shape. Shape optimization can be used to determine the shape of the blank and billet to obtain the appropriate final forming and forging products. The equivalent static loads method for non linear static response structural optimization (ESLSO) is used to perform metal forming and forging optimization since nonlinear dynamic analysis is required. Stress equivalent static loads (stress ESLs) are newly defined using a virtual model by redefining the value of the material properties. The examples in this paper show that optimization using the stress ESLs is quite useful and the final shapes of a forming and forging products are identical to the desired shapes

  9. Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: an accurate correction scheme for electrostatic finite-size effects.

    Science.gov (United States)

    Rocklin, Gabriel J; Mobley, David L; Dill, Ken A; Hünenberger, Philippe H

    2013-11-14

    The calculation of a protein-ligand binding free energy based on molecular dynamics (MD) simulations generally relies on a thermodynamic cycle in which the ligand is alchemically inserted into the system, both in the solvated protein and free in solution. The corresponding ligand-insertion free energies are typically calculated in nanoscale computational boxes simulated under periodic boundary conditions and considering electrostatic interactions defined by a periodic lattice-sum. This is distinct from the ideal bulk situation of a system of macroscopic size simulated under non-periodic boundary conditions with Coulombic electrostatic interactions. This discrepancy results in finite-size effects, which affect primarily the charging component of the insertion free energy, are dependent on the box size, and can be large when the ligand bears a net charge, especially if the protein is charged as well. This article investigates finite-size effects on calculated charging free energies using as a test case the binding of the ligand 2-amino-5-methylthiazole (net charge +1 e) to a mutant form of yeast cytochrome c peroxidase in water. Considering different charge isoforms of the protein (net charges -5, 0, +3, or +9 e), either in the absence or the presence of neutralizing counter-ions, and sizes of the cubic computational box (edges ranging from 7.42 to 11.02 nm), the potentially large magnitude of finite-size effects on the raw charging free energies (up to 17.1 kJ mol(-1)) is demonstrated. Two correction schemes are then proposed to eliminate these effects, a numerical and an analytical one. Both schemes are based on a continuum-electrostatics analysis and require performing Poisson-Boltzmann (PB) calculations on the protein-ligand system. While the numerical scheme requires PB calculations under both non-periodic and periodic boundary conditions, the latter at the box size considered in the MD simulations, the analytical scheme only requires three non-periodic PB

  10. Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: An accurate correction scheme for electrostatic finite-size effects

    Energy Technology Data Exchange (ETDEWEB)

    Rocklin, Gabriel J. [Department of Pharmaceutical Chemistry, University of California San Francisco, 1700 4th St., San Francisco, California 94143-2550, USA and Biophysics Graduate Program, University of California San Francisco, 1700 4th St., San Francisco, California 94143-2550 (United States); Mobley, David L. [Departments of Pharmaceutical Sciences and Chemistry, University of California Irvine, 147 Bison Modular, Building 515, Irvine, California 92697-0001, USA and Department of Chemistry, University of New Orleans, 2000 Lakeshore Drive, New Orleans, Louisiana 70148 (United States); Dill, Ken A. [Laufer Center for Physical and Quantitative Biology, 5252 Stony Brook University, Stony Brook, New York 11794-0001 (United States); Hünenberger, Philippe H., E-mail: phil@igc.phys.chem.ethz.ch [Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, 8093 Zürich (Switzerland)

    2013-11-14

    The calculation of a protein-ligand binding free energy based on molecular dynamics (MD) simulations generally relies on a thermodynamic cycle in which the ligand is alchemically inserted into the system, both in the solvated protein and free in solution. The corresponding ligand-insertion free energies are typically calculated in nanoscale computational boxes simulated under periodic boundary conditions and considering electrostatic interactions defined by a periodic lattice-sum. This is distinct from the ideal bulk situation of a system of macroscopic size simulated under non-periodic boundary conditions with Coulombic electrostatic interactions. This discrepancy results in finite-size effects, which affect primarily the charging component of the insertion free energy, are dependent on the box size, and can be large when the ligand bears a net charge, especially if the protein is charged as well. This article investigates finite-size effects on calculated charging free energies using as a test case the binding of the ligand 2-amino-5-methylthiazole (net charge +1 e) to a mutant form of yeast cytochrome c peroxidase in water. Considering different charge isoforms of the protein (net charges −5, 0, +3, or +9 e), either in the absence or the presence of neutralizing counter-ions, and sizes of the cubic computational box (edges ranging from 7.42 to 11.02 nm), the potentially large magnitude of finite-size effects on the raw charging free energies (up to 17.1 kJ mol{sup −1}) is demonstrated. Two correction schemes are then proposed to eliminate these effects, a numerical and an analytical one. Both schemes are based on a continuum-electrostatics analysis and require performing Poisson-Boltzmann (PB) calculations on the protein-ligand system. While the numerical scheme requires PB calculations under both non-periodic and periodic boundary conditions, the latter at the box size considered in the MD simulations, the analytical scheme only requires three non

  11. Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: An accurate correction scheme for electrostatic finite-size effects

    Science.gov (United States)

    Rocklin, Gabriel J.; Mobley, David L.; Dill, Ken A.; Hünenberger, Philippe H.

    2013-11-01

    The calculation of a protein-ligand binding free energy based on molecular dynamics (MD) simulations generally relies on a thermodynamic cycle in which the ligand is alchemically inserted into the system, both in the solvated protein and free in solution. The corresponding ligand-insertion free energies are typically calculated in nanoscale computational boxes simulated under periodic boundary conditions and considering electrostatic interactions defined by a periodic lattice-sum. This is distinct from the ideal bulk situation of a system of macroscopic size simulated under non-periodic boundary conditions with Coulombic electrostatic interactions. This discrepancy results in finite-size effects, which affect primarily the charging component of the insertion free energy, are dependent on the box size, and can be large when the ligand bears a net charge, especially if the protein is charged as well. This article investigates finite-size effects on calculated charging free energies using as a test case the binding of the ligand 2-amino-5-methylthiazole (net charge +1 e) to a mutant form of yeast cytochrome c peroxidase in water. Considering different charge isoforms of the protein (net charges -5, 0, +3, or +9 e), either in the absence or the presence of neutralizing counter-ions, and sizes of the cubic computational box (edges ranging from 7.42 to 11.02 nm), the potentially large magnitude of finite-size effects on the raw charging free energies (up to 17.1 kJ mol-1) is demonstrated. Two correction schemes are then proposed to eliminate these effects, a numerical and an analytical one. Both schemes are based on a continuum-electrostatics analysis and require performing Poisson-Boltzmann (PB) calculations on the protein-ligand system. While the numerical scheme requires PB calculations under both non-periodic and periodic boundary conditions, the latter at the box size considered in the MD simulations, the analytical scheme only requires three non-periodic PB

  12. The uncertainties calculation of acoustic method for measurement of dissipative properties of heterogeneous non-metallic materials

    Directory of Open Access Journals (Sweden)

    Мaryna O. Golofeyeva

    2015-12-01

    Full Text Available The effective use of heterogeneous non-metallic materials and structures needs measurement of reliable values of dissipation characteristics, as well as common factors of their change during the loading process. Aim: The aim of this study is to prepare the budget for measurement uncertainty of dissipative properties of composite materials. Materials and Methods: The method used to study the vibrational energy dissipation characteristics based on coupling of vibrations damping decrement and acoustic velocity in a non-metallic heterogeneous material is reviewed. The proposed method allows finding the dependence of damping on vibrations amplitude and frequency of strain-stress state of material. Results: Research of the accuracy of measurement method during the definition of decrement attenuation of fluctuations in synthegran was performed. The international approach for evaluation of measurements quality is used. It includes the common practice international rules for uncertainty expression and their summation. These rules are used as internationally acknowledged confidence measure to the measurement results, which includes testing. The uncertainties budgeting of acoustic method for measurement of dissipative properties of materials were compiled. Conclusions: It was defined that there are two groups of reasons resulting in errors during measurement of materials dissipative properties. The first group of errors contains of parameters changing of calibrated bump in tolerance limits, displacement of sensor in repeated placement to measurement point, layer thickness variation of contact agent because of irregular hold-down of resolvers to control surface, inaccuracy in reading and etc. The second group of errors is linked with density and Poisson’s ratio measurement errors, distance between sensors, time difference between signals of vibroacoustic sensors.

  13. Study of the embedded atom method of atomistic calculations for metals and alloys. Final report, March 1, 1986--February 29, 1992

    International Nuclear Information System (INIS)

    Johnson, R.A.

    1992-04-01

    Solids have been studied by atomistic modeling since the earliest availability of computers for scientific research. By the mid sixties, it was understood that models for metals based on reasonably short ranged two-body forces coupled with a global volume dependent contribution to the crystal energy yielded surprisingly good results for bulk calculations, but were unsatisfactory at surfaces. Little progress was made until the early eighties, when Daw and Baskes developed the Embedded-Atom Method (EAM) based on density functional theory and intended primarily for tight-packed transitional metals, and Finnis and Sinclair developed a model based on tight binding theory and intended primarily for bcc transition metals. The underlying mathematical format of both approaches is the same, and provides an extension of the earlier models through a function which in practice provides a measure of local volume dependence. The primary purpose of this research project was to investigate the implications of this mathematical format and to use the resulting insight to correlate the known physical input data with computed results of properties that are difficult to access experimentally. Embedded-Atom Method terminology is used, but this research is applicable as well to the Finnis-Sinclair model

  14. Unicompartmental knee arthroplasty MRI: impact of slice-encoding for metal artefact correction MRI on image quality, findings and therapy decision

    International Nuclear Information System (INIS)

    Agten, Christoph A.; Pfirrmann, Christian W.A.; Sutter, Reto; Grande, Filippo del; Fucentese, Sandro F.; Blatter, Samuel

    2015-01-01

    To evaluate the impact of slice-encoding for metal artefact correction (SEMAC) on image quality, findings, and therapy decision in patients with unicompartmental knee arthroplasty (UKA). Forty-five painful UKAs were examined at 1.5T-MRI (STIR, proton-density(PD)-weighted sequence, each with SEMAC and high-bandwidth). Artefact size, image quality, anatomic depiction, and clinically relevant findings were compared between SEMAC and high-bandwidth (2 readers). In 30 patients, therapy decision was retrospectively assessed by two orthopaedic surgeons without MRI, with high-bandwidth-MRI, and with SEMAC-MRI. SEMAC reduced mean artefact size for STIR (11.8 cm 2 vs. 37.7 cm 2 ) and PD (16.8 cm 2 vs. 18.9 cm 2 ), p < 0.0005 for both comparisons. SEMAC showed more blurring than high-bandwidth, p < 0.0005. STIR-SEMAC revealed more bone marrow oedema (29 vs. 18 patients, p = 0.001, 30 vs. 13 patients, p < 0.0005, for reader 1 and 2 respectively). PD-SEMAC was worse in detecting meniscal lesions (6 missed, p = 0.031, 9 missed, p = 0.004, by reader 1 and 2 respectively) than PD-high-bandwidth. Revision-surgery was chosen in 12 and 11 patients without MRI (surgeon 1 and 2), with high-bandwidth-MRI in 15 and 14 patients, and with SEMAC-MRI in 19 and 14 patients. STIR-SEMAC was useful in detecting bone marrow oedema and influenced the orthopaedic surgeons' decisions towards surgery, while PD-SEMAC showed no clinical benefit. (orig.)

  15. Unicompartmental knee arthroplasty MRI: impact of slice-encoding for metal artefact correction MRI on image quality, findings and therapy decision

    Energy Technology Data Exchange (ETDEWEB)

    Agten, Christoph A.; Pfirrmann, Christian W.A.; Sutter, Reto [Balgrist University Hospital, Radiology Department, Zurich (Switzerland); University of Zurich, Faculty of Medicine, Zurich (Switzerland); Grande, Filippo del [Regional Hospital, Radiology, Lugano (Switzerland); Fucentese, Sandro F.; Blatter, Samuel [University of Zurich, Faculty of Medicine, Zurich (Switzerland); Balgrist University Hospital, Orthopedics, Zurich (Switzerland)

    2015-07-15

    To evaluate the impact of slice-encoding for metal artefact correction (SEMAC) on image quality, findings, and therapy decision in patients with unicompartmental knee arthroplasty (UKA). Forty-five painful UKAs were examined at 1.5T-MRI (STIR, proton-density(PD)-weighted sequence, each with SEMAC and high-bandwidth). Artefact size, image quality, anatomic depiction, and clinically relevant findings were compared between SEMAC and high-bandwidth (2 readers). In 30 patients, therapy decision was retrospectively assessed by two orthopaedic surgeons without MRI, with high-bandwidth-MRI, and with SEMAC-MRI. SEMAC reduced mean artefact size for STIR (11.8 cm{sup 2} vs. 37.7 cm{sup 2}) and PD (16.8 cm{sup 2} vs. 18.9 cm{sup 2}), p < 0.0005 for both comparisons. SEMAC showed more blurring than high-bandwidth, p < 0.0005. STIR-SEMAC revealed more bone marrow oedema (29 vs. 18 patients, p = 0.001, 30 vs. 13 patients, p < 0.0005, for reader 1 and 2 respectively). PD-SEMAC was worse in detecting meniscal lesions (6 missed, p = 0.031, 9 missed, p = 0.004, by reader 1 and 2 respectively) than PD-high-bandwidth. Revision-surgery was chosen in 12 and 11 patients without MRI (surgeon 1 and 2), with high-bandwidth-MRI in 15 and 14 patients, and with SEMAC-MRI in 19 and 14 patients. STIR-SEMAC was useful in detecting bone marrow oedema and influenced the orthopaedic surgeons' decisions towards surgery, while PD-SEMAC showed no clinical benefit. (orig.)

  16. Heat tracing with flexible metal hoses. New calculation program for reliable and economic design; Begleitheizung mit flexiblen Metallschlaeuchen. Neues Berechnungsprogramm fuer zuverlaessige und wirtschaftliche Auslegung

    Energy Technology Data Exchange (ETDEWEB)

    Seeger, B. [Witzenmann GmbH, Pforzheim (Germany)

    2003-07-01

    Heat tracing does not only allow the transport of chocolate through pipe systems; particularly in chemical plants it ensures a stable viscosity of the transported media or protects it from freezing. By using flexible metal hoses instead of rigid copper or stainless steel pipes, the installation costs can be reduced considerably. Until now, no verified fundamental design principles or calculation programs for heat tracing with metal hoses were available. However, these are essential for a reliable and economical operation, as well as for a minimisation of the investment costs. Based on extensive field and laboratory measurements, a dedicated calculation model has now been established and verified. (orig.) [German] Begleitheizungen ermoeglichen nicht nur bei Schokolade den Transport durch Rohrleitungen. Vor allem in chemischen Anlagen erhalten sie die Viskositaet der transportierten Medien oder schuetzen gegen Einfrieren. Durch Verwendung von flexiblen Metallschlaeuchen anstelle von Glattrohren aus Kupfer oder Edelstahl laesst sich der Montageaufwand betraechtlich reduzieren. Fuer diese Metallschlauch-Begleitheizungen gab es bisher keine verifizierten Auslegungsgrundlagen oder Berechnungsprogramme. Fuer eine zuverlaessigen und wirtschaftlichen Betrieb sowie eine Minimierung der Investitionskosten sind diese jedoch unerlaesslich. Nun wurde auf der Basis umfangreicher Betriebs- und Labormessungen ein Berechnungsmodell erstellt und verifiziert. (orig.)

  17. RESOLUTE PET/MRI Attenuation Correction for O-(2-18F-fluoroethyl-L-tyrosine (FET in Brain Tumor Patients with Metal Implants

    Directory of Open Access Journals (Sweden)

    Claes N. Ladefoged

    2017-08-01

    Full Text Available Aim: Positron emission tomography (PET imaging is a useful tool for assisting in correct differentiation of tumor progression from reactive changes, and the radiolabeled amino acid analog tracer O-(2-18F-fluoroethyl-L-tyrosine (FET-PET is amongst the most frequently used. The FET-PET images need to be quantitatively correct in order to be used clinically, which require accurate attenuation correction (AC in PET/MRI. The aim of this study was to evaluate the use of the subject-specific MR-derived AC method RESOLUTE in post-operative brain tumor patients.Methods: We analyzed 51 post-operative brain tumor patients (68 examinations, 200 MBq [18F]-FET investigated in a PET/MRI scanner. MR-AC maps were acquired using: (1 the Dixon water fat separation sequence, (2 the ultra short echo time (UTE sequences, (3 calculated using our new RESOLUTE methodology, and (4 a same day low-dose CT used as reference “gold standard.” For each subject and each AC method the tumor was delineated by isocontouring tracer uptake above a tumor(T-to-brain background (B activity ratio of 1.6. We measured B, tumor mean and maximal activity (TMEAN, TMAX, biological tumor volume (BTV, and calculated the clinical metrics TMEAN/B and TMAX/B.Results: When using RESOLUTE 5/68 studies did not meet our predefined acceptance criteria of TMAX/B difference to CT-AC < ±0.1 or 5%, TMEAN/B < ±0.05 or 5%, and BTV < ±2 mL or 10%. In total, 46/68 studies failed our acceptance criteria using Dixon, and 26/68 using UTE. The 95% limits of agreement for TMAX/B was for RESOLUTE (−3%; 4%, Dixon (−9%; 16%, and UTE (−7%; 10%. The absolute error when measuring BTV was 0.7 ± 1.9 mL (N.S with RESOLUTE, 5.3 ± 10 mL using Dixon, and 1.7 ± 3.7 mL using UTE. RESOLUTE performed best in the identification of the location of peak activity and in brain tumor follow-up monitoring using clinical FET PET metrics.Conclusions: Overall, we found RESOLUTE to be the AC method that most robustly

  18. CNDO/2 calculations for α-oximino-acetoacetanilide thiosemicarbazone and synthesis and characterization of some metal chelates derived from it

    International Nuclear Information System (INIS)

    Patel, P.S.; Ray, A.; Patel, M.M.

    1992-01-01

    Solid complexes of α-oximinoacetoacetanilide thiosemicarbazone (OAATS) with Ni(II), Co(II), Zn(II), Mn(II), Cd(II), Hg(II) and UO 2 (II) have been prepared and characterized on the basis of their elemental analyses, conductivity, differential scanning calorimetry, thermogravimetric analysis, infrared and electronic spectral measurements, in conjunction with magnetic susceptibility measurements. Molecular orbital calculations employing the CNDO/2 method have been made for a number of conformations of the ligand molecule to ascertain the most stable one. (author). 24 refs., 3 figs., 2 tabs

  19. CALCULATION-EXPERIMENTAL METHOD OF RESEARCH IN A METALLIC CONDUCTOR WITH THE PULSE CURRENT OF ELECTRONIC WAVEPACKAGES AND DE BROGLIE ELECTRONIC HALF-WAVES

    Directory of Open Access Journals (Sweden)

    M. I. Baranov

    2016-12-01

    Full Text Available Purpose. Development of calculation-experimental method for a discovery and study of electronic wavepackages (EWP and of de Broglie electronic half-waves in a metallic conductor with the pulse axial-flow current of high density. Methodology. Theoretical bases of the electrical engineering, bases of quantum physics, electrophysics bases of technique of high voltage and large pulsecurrents, and also bases of technique of measuring of permanent and variable electric value. Results. On the basis of generalization of results of research of features of the longitudinal wave periodic distributing of negatively charged transmitters of electric current of conductivity in the thin round continuous zincked steel wire offered and approved in the conditions of high-voltage laboratory method for a discovery and direct determination in him of geometrical parameters of «hot» and «cold» longitudinal areas quantized periodic longitudinal EWP and accordingly the mediated determination of values of the quantized lengths formative their de Broglie electronic half-waves. It is shown that results of close quantum mechanical calculations of EWP and quantized lengths λenz/2 of longitudinal de Broglie half-waves for the probed wire long l0 well comport with the results of the executed high temperature experiments on the powerful high-voltage generator of homopolar large pulse current of millisecond duration. Originality. First calculation-experimental a way the important for the theory of electricity fact of existence is set in a round metallic explorer with the impulsive axial-flow current of the quantized coherent de Broglie electronic half-waves, amplitudes of which at the quantum number of n=1,3,9 correspond the middles of «hot» longitudinal areas of EWP. Calculation quantum mechanical correlation of type of λenz/2=l0/n got experimental confirmation, in obedience to which on length of l0 conductor the integer of quantized electronic half-waves is always laid

  20. Electrical resistivity of noble-metal alloys: Roles of pseudopotential refinements

    International Nuclear Information System (INIS)

    Mujibar Rahman, S.M.

    1983-08-01

    The electrical resistivity of liquid noble-metal alloys i.e. CuAu and AgAu is calculated as a function of concentration. The calculations employ transition-metal-pseudopotentials that include nonlocal effects, hybridization and corrections due to orthogonalization hole and use the hard-sphere structure factors; the optimal values of the hard-sphere diameters are being determined by variational calculations. The calculated resistivities are comparable to the experimental values and to the available theoretical results. (author)

  1. Electron energies in metals

    International Nuclear Information System (INIS)

    Mahan, G.D.; Tennessee Univ., Knoxville, TN

    1991-01-01

    The modern era of electron-electron interactions began a decade ago. Plummer's group initiated a program of using angular resolved photoemission to examine the band structure of the simple metals. Beginning with aluminum, and carrying on to sodium and potassium, they always found that the occupied energy bands were much narrower than expected. For example, the compressed energy bands for metallic potassium suggest a band effective mass of m* = 1.33m e . This should be compared to the band mass found from optical conductivity m*/m e = 1.01 ± 0.01. The discrepancy between these results is startling. It was this great difference which started my group doing calculations. Our program was two-fold. On one hand, we reanalyzed the experimental data, in order to see if Plummer's result was an experimental artifact. On the other hand, we completely redid the electron-electron self-energy calculations for simple metals, using the most modern choices of local-field corrections and vertex corrections. Our results will be reported in these lectures. They can be summarized as following: Our calculations give the same effective masses as the older calculations, so the theory is relatively unchanged; Our analysis of the experiments suggests that the recent measurements of band narrowing are an experimental artifact. 38 refs., 9 figs

  2. First-principles calculations of the II-VI semiconductor β-HgS: Metal or semiconductor

    International Nuclear Information System (INIS)

    Delin, A.

    2002-06-01

    Relativistic all-electron full-potential first-principles calculations have been performed in order to study the symmetry of the energy levels around the valence band maximum in the zinc blende II-VI semiconductors β-HgS, HgSe, and HgTe. It is demonstrated that in general, an inverted band-structure does not necessarily lead to a zero fundamental energy gap for systems with zinc blende symmetry. Specifically, β-HgS is found to have at the same time an inverted band structure, and a small, slightly indirect, fundamental energy gap. Possibly, the energy levels around the valence band maximum order differently in each of these systems. (author)

  3. Scoping calculations for design and analysis of large reactor vessels for liquid-metal fast breeder reactor (LMFBR) plants

    International Nuclear Information System (INIS)

    Fiala, C.; Kulak, R.F.; Ma, D.C.; Pan, Y.C.; Seidensticker, R.W.; Wang, C.Y.; Zeuch, W.R.

    1982-01-01

    Reactor vessels for commercial-sized LMFBR plants are quite large - ranging 40 to 70 ft in diameter and 50 to 70 ft in overall depth. These stainless steel vessels contain liquid sodium at relatively low pressures, but at high temperatures. The resulting thin-walled vessels present the structural designer and analyst with special problems, particularly in providing a balanced design to accommodate seismic loads, design basis accident loads, and thermal loadings. A comprehensive set of scoping calculations - though preliminary in detail and depth of design - provides substantial guidance to the vessel designer for subsequent design iterations. Emphasis is placed on the analysis of the large-diameter top closure of the vessel - the deck structure

  4. Values for digestible indispensable amino acid scores (DIAAS) for some dairy and plant proteins may better describe protein quality than values calculated using the concept for protein digestibility-corrected amino acid scores (PDCAAS).

    Science.gov (United States)

    Mathai, John K; Liu, Yanhong; Stein, Hans H

    2017-02-01

    An experiment was conducted to compare values for digestible indispensable amino acid scores (DIAAS) for four animal proteins and four plant proteins with values calculated as recommended for protein digestibility-corrected amino acid scores (PDCAAS), but determined in pigs instead of in rats. Values for standardised total tract digestibility (STTD) of crude protein (CP) and standardised ileal digestibility (SID) of amino acids (AA) were calculated for whey protein isolate (WPI), whey protein concentrate (WPC), milk protein concentrate (MPC), skimmed milk powder (SMP), pea protein concentrate (PPC), soya protein isolate (SPI), soya flour and whole-grain wheat. The PDCAAS-like values were calculated using the STTD of CP to estimate AA digestibility and values for DIAAS were calculated from values for SID of AA. Results indicated that values for SID of most indispensable AA in WPI, WPC and MPC were greater (P<0·05) than for SMP, PPC, SPI, soya flour and wheat. With the exception of arginine and tryptophan, the SID of all indispensable AA in SPI was greater (P<0·05) than in soya flour, and with the exception of threonine, the SID of all indispensable AA in wheat was less (P<0·05) than in all other ingredients. If the same scoring pattern for children between 6 and 36 months was used to calculate PDCAAS-like values and DIAAS, PDCAAS-like values were greater (P<0·05) than DIAAS values for SMP, PPC, SPI, soya flour and wheat indicating that PDCAAS-like values estimated in pigs may overestimate the quality of these proteins.

  5. Oxygen-metal bonding in Ti-bearing compounds from O 1s spectra and ab initio full multiple-scattering calculations

    International Nuclear Information System (INIS)

    Ziyu Wu; Paris, E.; Langenhorst, F.; Seifert, F.

    2002-01-01

    The O K-edge spectra of a series of Ti-bearing compounds with Ti in diffrent structural and chemical environments have been measured using electron energy-loss spectroscopy and analyzed using ab initio full multiple-scattering (MS) calculations. The near-edge structures arise mainly from covalency by direct and/or indirect interaction between O and metal atoms and between O and Si atoms. The coordination number of the cation and the site symmetry also influence the spectral shape and structures. Using different size clusters around the excited atom in the full MS simulation, it is possible to interpret and assign the features present in the spectra of each compund to its specific atomic arrangement and electronic structure. (au)

  6. First-Principles Calculations for Chemical Reaction between Sodium Diethyldithiocarbamate and Transition-Metal (Cr) atom to Produce Cr(DDC)3 and Cr(DDC)2ODDC

    Science.gov (United States)

    Setiyanto, Henry; Muhida, Rifki; Kishi, Tomoya; Rempillo, Ofelia; Rahman, Mahmudur; Dipojono, Hermawan Kresno; Di\\ {n}o, Wilson Agerico; Matsumoto, Shigeno; Kasai, Hideaki

    2006-10-01

    We investigate the chemical reaction between a Cr transition-metal atom and sodium diethyldithiocarbamate (NaDDC), a complexing agent used to detect and extract Cr in human blood samples. Using density-functional-theory-based calculations, we determine their stable structures of Cr(DDC)2ODDC and Cr(DDC)3 complexes and obtain their dissociation energies. We found dissociation energies of -10.66 and -3.24 eV for Cr(DDC)2ODDC and Cr(DDC)3 complexes, respectively. Hence, on the basis of dissociation energies, we have verified that the reaction of NaDDC with Cr produces Cr(DDC)2ODDC as a major product.

  7. Photoemission spectra and density functional theory calculations of 3d transition metal-aqua complexes (Ti-Cu) in aqueous solution.

    Science.gov (United States)

    Yepes, Diana; Seidel, Robert; Winter, Bernd; Blumberger, Jochen; Jaque, Pablo

    2014-06-19

    Photoelectron spectroscopy measurements and density functional calculations are combined to determine the lowest electron binding energies of first-row transition-metal aqua ions, titanium through copper, with 3d(1) through 3d(9) electronic configurations, in their most common oxidation states. Vertical ionization energies are found to oscillate considerably between 6.76 and 9.65 eV for the dications and between 7.05 and 10.28 eV for the respective trivalent cations. The metal cations are modeled as [M(H2O)n](q+) clusters (q = 2, 3, and 4; n = 6 and 18) surrounded by continuum solvent. The performance of 10 exchange-correlation functionals, two GGAs, three MGGAs, two HGGAs and three HMGGAs, combined with the MDF10(ECP)/6-31+G(d,p) basis set is assessed for 11 M-O bond distances, 10 vertical ionization energies, 6 adiabatic ionization energies, and the associated reorganization free energies. We find that for divalent cations the HGGA and HMGGA functionals in combination with the 18 water model show the best agreement with experimental vertical ionization energies and geometries; for trivalent ions, the MGGA functionals perform best. The corresponding reorganization free energies (λo) of the oxidized ions are significantly underestimated with all DFT functionals and cluster models. This indicates that the structural reorganization of the solvation shell upon ionization is not adequately accounted for by the simple solvation models used, emphasizing the importance of extended sampling of thermally accessible solvation structures for an accurate computation of this quantity. The photoelectron spectroscopy measurements reported herein provide a comprehensive set of transition-metal redox energetic quantities for future electronic structure benchmarks.

  8. First-principles calculations of a half-metallic ferromagnet zinc blende Zn{sub 1−x}V{sub x}Te

    Energy Technology Data Exchange (ETDEWEB)

    El Amine Monir, M.; Baltache, H. [Laboratoire de Physique Quantique de la Modélisation Mathématique (LPQ3M), Université de Mascara, 29000 (Algeria); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique de la Modélisation Mathématique (LPQ3M), Université de Mascara, 29000 (Algeria); Murtaza, G. [Materials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar (Pakistan); Azam, Sikander [New Technologies-Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic); Bouhemadou, A. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University Setif 1, 19000 Setif (Algeria); Al-Douri, Y. [Institute of Nano Electronic Engineering, University Malaysia Perlis, 01000 Kangar, Perlis (Malaysia); Bin Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Ali, Roshan [Materials Modeling Lab, Department of Physics, Post Graduate Jahanzeb College, Swat (Pakistan)

    2015-03-15

    First-principles calculations have been used to study the structural, elastic, electronic, magnetic and thermal properties of zinc blende Zn{sub 1−x}V{sub x}Te for x=0, 0.25, 0.50, 0.75 and 1 using the full-potential linearized augmented plane wave method (FP-LAPW) based on spin-polarized density functional theory (DFT). The electronic exchange-correlation potential is approached using the spin generalized gradient approximation (spin-GGA). The structural properties of the Zn{sub 1−x}V{sub x}Te alloys (x=0, 0.25, 0.50, 0.75 and 1) are given for the lattice constants and the bulk moduli and their pressure derivatives. The elastic constants C{sub 11}, C{sub 12} and C{sub 44} are calculated using numerical first-principles calculations implemented in the WIEN2k package. An analysis of the band structures and the densities of states reveals that Zn{sub 0.50}V{sub 0.50}Te and Zn{sub 0.75}V{sub 0.25}Te exhibit a half-metallic character, while Zn{sub 0.25}V{sub 0.75}Te is nearly half-metallic. The band structure calculations are used to estimate the spin-polarized splitting energies Δ{sub x}(d) and Δ{sub x}(pd) produced by the V(3d)-doped and s(p)–d exchange constants N{sub 0α} (conduction band) and N{sub 0β} (valence band). The p–d hybridization reduces the magnetic moment of V from its atomic charge value of 3µ{sub B} and creates small local magnetic moments on the nonmagnetic Zn and Te sites. Finally, we present the thermal effect on the macroscopic properties of these alloys, such as the thermal expansion coefficient, heat capacity and Debye temperature, based on the quasi-harmonic Debye model. - Highlights: • Some physical properties of Vanadium doped ZnTe have been investigated. • Structural parameters for the parent compounds compare well with the available data. • The elastic and thermal properties are studied for the first time.

  9. Calculation of the valence charge density and binding energy in a simple metal according to the neutral atom method: the Hartree-Fock ionic potential

    International Nuclear Information System (INIS)

    Dagens, L.

    1975-01-01

    The neutral atom method is generalized in order to deal with a Hartree-Fock nonlocal ionic potential. It is used to test the following metal potential, based upon a theoretical analysis due to Hedin and Lundquist. The true HF potential is used to describe the ionic part and a simple local density scheme (the Gaspar-Kohn-Sham approximation) is used for the valence part. The method is first applied to the calculation of the rigid neutral atom valence density of a few simple metals and the corresponding form factor n(q). The choice of the ionic potential (HF or GKS) is found to have a small but significant effect as far as n(q) is concerned. A comparison with experiment is made for Al and Be, using the available X-rays structure factor measurements. Good agreement is obtained for Al with the recent results of Raccah and Heinrich. No agreement is obtained with the Be results of Brown, although the general behavior of the observed and theoretical n(g) as function of g (reciprocal vector length) are found to be quite similar. The binding energy is calculated for Li, Be, Na, Mg and Al, using the Nozieres-Pines formula for the valence-valence correlation energy. The agreement with observed values is improved considerably when the present (HF+GKS) scheme is used, instead of the HFS completely local density scheme used in a previous work. The remaining discrepancies may be ascribed to the inaccuracy of the NP formula and to the neglect of the whole valence-core correlation energy [fr

  10. Evaluation of dose calculation algorithms using the treatment planning system XiO with tissue heterogeneity correction turned on; Validacao dos algoritmos de calculo de dose do sistema de planejamento XiO considerando as correcoes para heterogeneidade dos tecidos

    Energy Technology Data Exchange (ETDEWEB)

    Fairbanks, L.R.; Barbi, G.L.; Silva, W.T. da; Reis, E.G.F. dos; Borges, L.F.; Bertucci, E.C.; Maciel, M.F.; Amaral, L.L. do, E-mail: lefairbanks@yahoo.com.b [Universidade de Sao Paulo (USP), Ribeirao Preto, SP (Brazil). Hospital das Clinicas. Servico de Radioterapia

    2010-07-01

    Since the cross-section for various radiation interactions is dependent upon tissue material, the presence of heterogeneities affects the final dose delivered. This paper aims to analyze how different treatment planning algorithms (Fast Fourier Transform, Convolution, Superposition, Fast Superposition and Clarkson) work when heterogeneity corrections are used. To that end, a farmer-type ionization chamber was positioned reproducibly (during the time of CT as well as irradiation) inside several phantoms made of aluminum, bone, cork and solid water slabs. The percent difference between the dose measured and calculated by the various algorithms was less than 5%; This is in accordance with the recommendation of several references.The convolution method shows better results for high density materials (difference {approx}1 %), whereas the Superposition algorithm is more accurate for low densities (around 1,1%).

  11. Evaluation of dose calculation algorithms using the treatment planning system Xi O with tissue heterogeneity correction turned on; Validacao dos algoritmos de calculo de dose do sistema de planejamento Xi O considerando as correcoes para heterogeneidade dos tecidos

    Energy Technology Data Exchange (ETDEWEB)

    Fairbanks, Leandro R.; Barbi, Gustavo L.; Silva, Wiliam T.; Reis, Eduardo G.F.; Borges, Leandro F.; Bertucci, Edenyse C.; Maciel, Marina F.; Amaral, Leonardo L., E-mail: lefairbanks@yahoo.com.b [Universidade de Sao Paulo (HCRP/USP), Ribeirao Preto, SP (Brazil). Hospital das Clinicas. Servico de Radioterapia

    2011-07-01

    Since the cross-section for various radiation interactions is dependent upon tissue material, the presence of heterogeneities affects the final dose delivered. This paper aims to analyze how different treatment planning algorithms (Fast Fourier Transform, Convolution, Superposition, Fast Superposition and Clarkson) work when heterogeneity corrections are used. To that end, a farmer-type ionization chamber was positioned reproducibly (during the time of CT as well as irradiation) inside several phantoms made of aluminum, bone, cork and solid water slabs. The percent difference between the dose measured and calculated by the various algorithms was less than 5%.The convolution method shows better results for high density materials (difference {approx}1 %), whereas the Superposition algorithm is more accurate for low densities (around 1,1%). (author)

  12. Metal alkyls programmed to generate metal alkylidenes by α-H abstraction: prognosis from NMR chemical shift† †Electronic supplementary information (ESI) available: Experimental and computational details, NMR spectra, results of NMR calculations and NCS analysis, graphical representation of shielding tensors, molecular orbital diagrams of selected compounds, optimized structures for all calculated species. See DOI: 10.1039/c7sc05039a

    Science.gov (United States)

    Gordon, Christopher P.; Yamamoto, Keishi; Searles, Keith; Shirase, Satoru

    2018-01-01

    Metal alkylidenes, which are key organometallic intermediates in reactions such as olefination or alkene and alkane metathesis, are typically generated from metal dialkyl compounds [M](CH2R)2 that show distinctively deshielded chemical shifts for their α-carbons. Experimental solid-state NMR measurements combined with DFT/ZORA calculations and a chemical shift tensor analysis reveal that this remarkable deshielding originates from an empty metal d-orbital oriented in the M–Cα–Cα′ plane, interacting with the Cα p-orbital lying in the same plane. This π-type interaction inscribes some alkylidene character into Cα that favors alkylidene generation via α-H abstraction. The extent of the deshielding and the anisotropy of the alkyl chemical shift tensors distinguishes [M](CH2R)2 compounds that form alkylidenes from those that do not, relating the reactivity to molecular orbitals of the respective molecules. The α-carbon chemical shifts and tensor orientations thus predict the reactivity of metal alkyl compounds towards alkylidene generation. PMID:29675237

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

    Science.gov (United States)

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

    2016-12-12

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

  14. Higher-order conductivity corrections to the Casimir force

    International Nuclear Information System (INIS)

    Bezerra, Valdir Barbosa; Klimchitskaya, Galina; Mostepanenko, Vladimir

    2000-01-01

    Full text follows: Considerable recent attention has been focused on the new experiments on measuring the Casimir force. To be confident that experimental data fit theory at a level of several percent, a variety of corrections to the ideal expression for the Casimir force should be taken into account. One of the main corrections at small separations between interacting bodies is the one due to finite conductivity of the boundary metal. This correction has its origin in non-zero penetration depth δ 0 of electromagnetic vacuum oscillations into the metal (for a perfect metal of infinitely large conductivity δ 0 = 0). The other quantity of the dimension of length is the space separation a between two plates or a plate and a sphere. Their relation δ 0 /a is the natural perturbation parameter in which powers the corrections to the Casimir force due to finite conductivity can be expanded. Such an expansion works good for all separations a >> δ 0 (i.e. for separations larger than 100-150 nm). The first-order term of this expansion was calculated almost forty years ago, and the second-order one in 1985 [1]. These two terms are not sufficient for the comparison of the theory with precision modern experiments. In this talk we report the results of paper [2] where the third- and fourth-order terms in δ 0 /a expansion of the Casimir force were calculated first. They gave the possibility to achieve an excellent agreement of a theory and experiment. (author)

  15. Publisher Correction

    DEFF Research Database (Denmark)

    Turcot, Valérie; Lu, Yingchang; Highland, Heather M

    2018-01-01

    In the published version of this paper, the name of author Emanuele Di Angelantonio was misspelled. This error has now been corrected in the HTML and PDF versions of the article.......In the published version of this paper, the name of author Emanuele Di Angelantonio was misspelled. This error has now been corrected in the HTML and PDF versions of the article....

  16. Author Correction

    DEFF Research Database (Denmark)

    Grundle, D S; Löscher, C R; Krahmann, G

    2018-01-01

    A correction to this article has been published and is linked from the HTML and PDF versions of this paper. The error has not been fixed in the paper.......A correction to this article has been published and is linked from the HTML and PDF versions of this paper. The error has not been fixed in the paper....

  17. Tailoring the electronic structure of β-Ga2O3 by non-metal doping from hybrid density functional theory calculations.

    Science.gov (United States)

    Guo, Weiyan; Guo, Yating; Dong, Hao; Zhou, Xin

    2015-02-28

    A systematic study using density functional theory has been performed for β-Ga2O3 doped with non-metal elements X (X = C, N, F, Si, P, S, Cl, Se, Br, and I) to evaluate the effect of doping on the band edges and photocatalytic activity of β-Ga2O3. The utilization of a more reliable hybrid density functional, as prescribed by Heyd, Scuseria and Ernzerhof, is found to be effective in predicting the band gap of β-Ga2O3 (4.5 eV), in agreement with the experimental result (4.59 eV). Based on the relaxed structures of X-doped systems, the defect formation energies and the plots of density of states have been calculated to analyze the band edges, the band gap states and the preferred doping sites. Our results show that the doping is energetically favored under Ga-rich growth conditions with respect to O-rich growth conditions. It is easier to replace the threefold coordinated O atom with non-metal elements compared to the fourfold coordinated O atom. X-doped systems (X = C, Si, P) show no change in the band gap, with the presence of discrete midgap states, which have adverse effect on the photocatalytic properties. The photocatalytic redox ability can be improved to a certain extent by doping with N, S, Cl, Se, Br, and I. The band alignments for Se-doped and I-doped β-Ga2O3 are well positioned for the feasibility of both photo-oxidation and photo-reduction of water, which are promising photocatalysts for water splitting in the visible region.

  18. Determination of trace metal concentration in compost, DAP, and TSP fertilizers by neutron activation analysis (NAA) and insights from density functional theory calculations.

    Science.gov (United States)

    Rahman, Md Sajjadur; Hossain, Syed Mohammod; Rahman, Mir Tamzid; Halim, Mohammad A; Ishtiak, Mohammad Niaz; Kabir, Mahbub

    2017-11-08

    Leaching of toxic metals from fertilizers is a growing concern in an agricultural country like Bangladesh due to the serious consequences in health and food chain. Fertilizers used in farming fields and nurseries (plant sales outlet) in the mid-southern part of Bangladesh were collected for the determination of toxic metals. This study employed the neutron activation method and a relative standardization approach. Three standard/certified reference materials, namely NIST coal fly ash 1633b, IAEA-Soil-7, and IAEA-SL-1 (lake sediment), were considered for elemental quantification. Concentration of As (2.63-16.73 mg/kg), Cr (40.93-261.77 mg/kg), Sb (0.47-63.58 mg/kg), Th (1.44-19.16 mg/kg), and U (1.90-209.41 mg/kg) were determined in fertilizers. High concentrations of Cr, Sb, and U were detected in some compost and phosphate fertilizers (TSP and diammonium phosphate (DAP)) in comparison with the IAEA/European market standard and other studies. Quantum mechanical calculations were performed to understand the molecular level interaction of CrO 3 , Sb 2 O 3 , and AsO 3 , with DAP by employing density functional theory with the B3LYP/SDD level of theory. Our results indicated that CrO 3 and Sb 2 O 3 have strong binding affinity with DAP compared to AsO 3 , which supports the experimental results. These compounds attached to the phosphate group through covalent-like bonding with oxygen. The frontier molecular orbital calculation indicated that HOMO-LUMO gap of the AsO 3 -DAP (5.46 eV) and Sb 2 O 3 -DAP (6.48 eV) complexes are relatively lower than the CrO 3 -DAP, which indicates that As and Sb oxides are chemically more prone to attach with the phosphate group of DAP fertilizer.

  19. Two-Dimensional Metallicity with a Large Spin-Orbit Splitting: DFT Calculations of the Atomic, Electronic, and Spin Structures of the Au/Ge(111-(3×3R30° Surface

    Directory of Open Access Journals (Sweden)

    Andrzej Fleszar

    2015-01-01

    of the many-body effects (self-interaction corrections beyond the LDA or GGA approximations. The most interesting property of this surface system is the large spin splitting of its metallic surface bands and the undulating spin texture along the hexagonal Fermi contours, which highly resembles the spin texture at the Dirac state of the topological insulator Bi2Te3. These properties make this system particularly interesting from both fundamental and technological points of view.

  20. The molecular, electronic structures and vibrational spectra of metal-free, N,N'-dideuterio and magnesium tetra-2,3-pyridino-porphyrazines: Density functional calculations.

    Science.gov (United States)

    Liu, Zhongqiang; Zhang, Xianxi; Zhang, Yuexing; Li, Renjie; Jiang, Jianzhuang

    2006-10-01

    A theoretical investigation of the fully optimized geometries and electronic structures of the metal-free (TPdPzH(2)), N,N'-dideuterio (TPdPzD(2)), and magnesium (TPdPzMg) tetra-2,3-pyridino-porphyrazine has been conducted based on density functional theory. The optimized geometries at density functional theory level for these compounds are reported here for the first time. A comparison between the different molecules for the geometry, molecular orbital, and atomic charge is made. The substituent effect of the N atoms on the molecular structures of these compounds is discussed. The IR and Raman spectra for these three compounds have also been calculated at density functional B3LYP level using the 6-31G(d) basis set. Detailed assignments of the NH, NM, and pyridine ring vibrational bands in the IR and Raman spectra have been made based on assistance of animated pictures. The simulated IR spectra of TPdPzH(2) are compared with the experimental absorption spectra, and very good consistency has been found. The isotope effect on the IR and Raman spectra is also discussed.

  1. Generalised Batho correction factor

    International Nuclear Information System (INIS)

    Siddon, R.L.

    1984-01-01

    There are various approximate algorithms available to calculate the radiation dose in the presence of a heterogeneous medium. The Webb and Fox product over layers formulation of the generalised Batho correction factor requires determination of the number of layers and the layer densities for each ray path. It has been shown that the Webb and Fox expression is inefficient for the heterogeneous medium which is expressed as regions of inhomogeneity rather than layers. The inefficiency of the layer formulation is identified as the repeated problem of determining for each ray path which inhomogeneity region corresponds to a particular layer. It has been shown that the formulation of the Batho correction factor as a product over inhomogeneity regions avoids that topological problem entirely. The formulation in terms of a product over regions simplifies the computer code and reduces the time required to calculate the Batho correction factor for the general heterogeneous medium. (U.K.)

  2. Electronic, structural and magnetic studies of niobium borides of group 8 transition metals, Nb2MB2 (M=Fe, Ru, Os) from first principles calculations

    International Nuclear Information System (INIS)

    Touzani, Rachid St.; Fokwa, Boniface P.T.

    2014-01-01

    The Nb 2 FeB 2 phase (U 3 Si 2 -type, space group P4/mbm, no. 127) is known for almost 50 years, but until now its magnetic properties have not been investigated. While the synthesis of Nb 2 OsB 2 (space group P4/mnc, no. 128, a twofold superstructure of U 3 Si 2 -type) with distorted Nb-layers and Os 2 -dumbbells was recently achieved, “Nb 2 RuB 2 ” is still not synthesized and its crystal structure is yet to be revealed. Our first principles density functional theory (DFT) calculations have confirmed not only the experimental structures of Nb 2 FeB 2 and Nb 2 OsB 2 , but also predict “Nb 2 RuB 2 ” to crystalize with the Nb 2 OsB 2 structure type. According to chemical bonding analysis, the homoatomic B–B interactions are optimized and very strong, but relatively strong heteroatomic M–B, B–Nb and M–Nb bonds (M=Fe, Ru, Os) are also found. These interactions, which together build a three-dimensional network, are mainly responsible for the structural stability of these ternary borides. The density-of-states at the Fermi level predicts metallic behavior, as expected, from metal-rich borides. Analysis of possible magnetic structures concluded preferred antiferromagnetic ordering for Nb 2 FeB 2 , originating from ferromagnetic interactions within iron chains and antiferromagnetic exchange interactions between them. -- Graphical abstract: Nb 2 FeB 2 (U 3 Si 2 structure type, space group P4/mbm, no. 127) is predicted to order antiferromagnetically, due to the presence of iron chains which show ferromagnetic interactions in the chains and antiferromagnetic interactions between them. “Nb 2 RuB 2 ” is predicted to crystallize with the recently discovered Nb 2 OsB 2 twofold superstructure (space group P4/mnc, no. 128) of U 3 Si 2 structure type. The building of ruthenium dumbbells instead of chains along [001] is found to be responsible for the stabilization of this superstructure. Highlights: • Nb 2 FeB 2 is predicted to order antiferromagnetically.

  3. Publisher Correction

    DEFF Research Database (Denmark)

    Stokholm, Jakob; Blaser, Martin J.; Thorsen, Jonathan

    2018-01-01

    The originally published version of this Article contained an incorrect version of Figure 3 that was introduced following peer review and inadvertently not corrected during the production process. Both versions contain the same set of abundance data, but the incorrect version has the children...

  4. Publisher Correction

    DEFF Research Database (Denmark)

    Flachsbart, Friederike; Dose, Janina; Gentschew, Liljana

    2018-01-01

    The original version of this Article contained an error in the spelling of the author Robert Häsler, which was incorrectly given as Robert Häesler. This has now been corrected in both the PDF and HTML versions of the Article....

  5. Correction to

    DEFF Research Database (Denmark)

    Roehle, Robert; Wieske, Viktoria; Schuetz, Georg M

    2018-01-01

    The original version of this article, published on 19 March 2018, unfortunately contained a mistake. The following correction has therefore been made in the original: The names of the authors Philipp A. Kaufmann, Ronny Ralf Buechel and Bernhard A. Herzog were presented incorrectly....

  6. Geological Corrections in Gravimetry

    Science.gov (United States)

    Mikuška, J.; Marušiak, I.

    2015-12-01

    Applying corrections for the known geology to gravity data can be traced back into the first quarter of the 20th century. Later on, mostly in areas with sedimentary cover, at local and regional scales, the correction known as gravity stripping has been in use since the mid 1960s, provided that there was enough geological information. Stripping at regional to global scales became possible after releasing the CRUST 2.0 and later CRUST 1.0 models in the years 2000 and 2013, respectively. Especially the later model provides quite a new view on the relevant geometries and on the topographic and crustal densities as well as on the crust/mantle density contrast. Thus, the isostatic corrections, which have been often used in the past, can now be replaced by procedures working with an independent information interpreted primarily from seismic studies. We have developed software for performing geological corrections in space domain, based on a-priori geometry and density grids which can be of either rectangular or spherical/ellipsoidal types with cells of the shapes of rectangles, tesseroids or triangles. It enables us to calculate the required gravitational effects not only in the form of surface maps or profiles but, for instance, also along vertical lines, which can shed some additional light on the nature of the geological correction. The software can work at a variety of scales and considers the input information to an optional distance from the calculation point up to the antipodes. Our main objective is to treat geological correction as an alternative to accounting for the topography with varying densities since the bottoms of the topographic masses, namely the geoid or ellipsoid, generally do not represent geological boundaries. As well we would like to call attention to the possible distortions of the corrected gravity anomalies. This work was supported by the Slovak Research and Development Agency under the contract APVV-0827-12.

  7. Bryant J. correction formula

    International Nuclear Information System (INIS)

    Tejera R, A.; Cortes P, A.; Becerril V, A.

    1990-03-01

    For the practical application of the method proposed by J. Bryant, the authors carried out a series of small corrections, related with the bottom, the dead time of the detectors and channels, with the resolution time of the coincidences, with the accidental coincidences, with the decay scheme and with the gamma efficiency of the beta detector beta and the beta efficiency beta of the gamma detector. The calculation of the correction formula is presented in the development of the present report, being presented 25 combinations of the probability of the first existent state at once of one disintegration and the second state at once of the following disintegration. (Author)

  8. ICT: isotope correction toolbox.

    Science.gov (United States)

    Jungreuthmayer, Christian; Neubauer, Stefan; Mairinger, Teresa; Zanghellini, Jürgen; Hann, Stephan

    2016-01-01

    Isotope tracer experiments are an invaluable technique to analyze and study the metabolism of biological systems. However, isotope labeling experiments are often affected by naturally abundant isotopes especially in cases where mass spectrometric methods make use of derivatization. The correction of these additive interferences--in particular for complex isotopic systems--is numerically challenging and still an emerging field of research. When positional information is generated via collision-induced dissociation, even more complex calculations for isotopic interference correction are necessary. So far, no freely available tools can handle tandem mass spectrometry data. We present isotope correction toolbox, a program that corrects tandem mass isotopomer data from tandem mass spectrometry experiments. Isotope correction toolbox is written in the multi-platform programming language Perl and, therefore, can be used on all commonly available computer platforms. Source code and documentation can be freely obtained under the Artistic License or the GNU General Public License from: https://github.com/jungreuc/isotope_correction_toolbox/ {christian.jungreuthmayer@boku.ac.at,juergen.zanghellini@boku.ac.at} Supplementary data are available at Bioinformatics online. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

  9. Formation of a Thymine-Hg-II-Thymine Metal-Mediated DNA Base Pair: Proposal and Theoretical Calculation of the Reaction Pathway

    Czech Academy of Sciences Publication Activity Database

    Šebera, Jakub; Burda, J.; Straka, Michal; Ono, A.; Kojima, C.; Tanaka, Y.; Sychrovský, Vladimír

    2013-01-01

    Roč. 19, č. 30 (2013), s. 9884-9894 ISSN 0947-6539 R&D Projects: GA ČR GAP205/10/0228; GA MŠk(CZ) LH11033 Institutional support: RVO:61388963 Keywords : DNA structures * mercury * metalation * metal-DNA binding * nucleobases Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.696, year: 2013

  10. Publisher Correction: 2D MoS2 as an efficient protective layer for lithium metal anodes in high-performance Li-S batteries

    Science.gov (United States)

    Cha, Eunho; Patel, Mumukshu D.; Park, Juhong; Hwang, Jeongwoon; Prasad, Vish; Cho, Kyeongjae; Choi, Wonbong

    2018-06-01

    In the version of this Article originally published, a technical error in typesetting led to the traces in Fig. 3a being trimmed and made to overlap. The figure has now been corrected with the traces as supplied by the authors; the original and corrected Fig. 3a are shown below. Also, in the last paragraph of the section "Mechanistic study on Li diffusion in MoS2" the authors incorrectly included the term `high-concentration' in the text "the Li diffusion will be dominated by high-concentration Li migration on the surface of T-MoS2 with a much smaller energy barrier (0.155 eV) to overcome". This term has now been removed from all versions of the Article. Finally, the authors have added an extra figure in the Supplementary Information (Supplementary Fig. 19) to show galvanostatic tests at 1 and 3 mA cm-2 for the MoS2-coated Li symmetric cells. The caption to Fig. 3 of the Article has been amended to reflect this, with the added wording "Galvanostatic tests at 1 and 3 mA cm-2 can be found in Supplementary Fig. 19."

  11. Automatic computation of radiative corrections

    International Nuclear Information System (INIS)

    Fujimoto, J.; Ishikawa, T.; Shimizu, Y.; Kato, K.; Nakazawa, N.; Kaneko, T.

    1997-01-01

    Automated systems are reviewed focusing on their general structure and requirement specific to the calculation of radiative corrections. Detailed description of the system and its performance is presented taking GRACE as a concrete example. (author)

  12. Corrective Jaw Surgery

    Medline Plus

    Full Text Available ... out more. Corrective Jaw Surgery Corrective Jaw Surgery Orthognathic surgery is performed to correct the misalignment of jaws ... out more. Corrective Jaw Surgery Corrective Jaw Surgery Orthognathic surgery is performed to correct the misalignment of jaws ...

  13. Calculation of the correction factors for the primary standard of kerma in the air at the LNMRI-IRD, Rio de Janeiro, Brazil; Calculo de fatores de correcao para o padrao primario em kerma no ar do LNMRI-IRD, Rio de Janeiro, Brasil

    Energy Technology Data Exchange (ETDEWEB)

    Silva, Cosme Norival Mello da, E-mail: cosme@ird.gov.b [Instituto de Radioprotecao e Dosimetria (IRD/CNEN-RJ), Rio de Janeiro, RJ (Brazil). Lab. Nacional de Metrologia das Radiacoes Ionizantes (LNMRI)

    2009-07-01

    In order to determine the primary standardization in terms of kerma in the air, a graphite ionization chamber is used for calculation some correction factors. A program was elaborated, using the Monte Carlo Penelope for simulate the CC01-110 at the LNMRI/IRD, Rio de Janeiro, Brazil

  14. CALCULATION OF LASER CUTTING COSTS

    OpenAIRE

    Bogdan Nedic; Milan Eric; Marijana Aleksijevic

    2016-01-01

    The paper presents description methods of metal cutting and calculation of treatment costs based on model that is developed on Faculty of mechanical engineering in Kragujevac. Based on systematization and analysis of large number of calculation models of cutting with unconventional methods, mathematical model is derived, which is used for creating a software for calculation costs of metal cutting. Software solution enables resolving the problem of calculating the cost of laser cutting, compar...

  15. SU-E-T-396: Dosimetric Accuracy of Proton Therapy for Patients with Metal Implants in CT Scans Using Metal Deletion Technique (MDT) Artifacts Reduction

    International Nuclear Information System (INIS)

    Li, X; Kantor, M; Zhu, X; Frank, S; Sahoo, N; Li, H

    2014-01-01

    Purpose: To evaluate the dosimetric accuracy for proton therapy patients with metal implants in CT using metal deletion technique (MDT) artifacts reduction. Methods: Proton dose accuracies under CT metal artifacts were first evaluated using a water phantom with cylindrical inserts of different materials (titanium and steel). Ranges and dose profiles along different beam angles were calculated using treatment planning system (Eclipse version 8.9) on uncorrected CT, MDT CT, and manually-corrected CT, where true Hounsfield units (water) were assigned to the streak artifacts. In patient studies, the treatment plans were developed on manually-corrected CTs, then recalculated on MDT and uncorrected CTs. DVH indices were compared between the dose distributions on all the CTs. Results: For water phantom study with 1/2 inch titanium insert, the proton range differences estimated by MDT CT were with 1% for all beam angles, while the range error can be up to 2.6% for uncorrected CT. For the study with 1 inch stainless steel insert, the maximum range error calculated by MDT CT was 1.09% among all the beam angles compared with maximum range error with 4.7% for uncorrected CT. The dose profiles calculated on MDT CTs for both titanium and steel inserts showed very good agreements with the ones calculated on manually-corrected CTs, while large dose discrepancies calculated using uncorrected CTs were observed in the distal end region of the proton beam. The patient study showed similar dose distribution and DVHs for organs near the metal artifacts recalculated on MDT CT compared with the ones calculated on manually-corrected CT, while the differences between uncorrected and corrected CTs were much pronounced. Conclusion: In proton therapy, large dose error could occur due to metal artifact. The MDT CT can be used for proton dose calculation to achieve similar dose accuracy as the current clinical practice using manual correction

  16. SU-F-T-441: Dose Calculation Accuracy in CT Images Reconstructed with Artifact Reduction Algorithm

    Energy Technology Data Exchange (ETDEWEB)

    Ng, C; Chan, S; Lee, F; Ngan, R [Queen Elizabeth Hospital (Hong Kong); Lee, V [University of Hong Kong, Hong Kong, HK (Hong Kong)

    2016-06-15

    Purpose: Accuracy of radiotherapy dose calculation in patients with surgical implants is complicated by two factors. First is the accuracy of CT number, second is the dose calculation accuracy. We compared measured dose with dose calculated on CT images reconstructed with FBP and an artifact reduction algorithm (OMAR, Philips) for a phantom with high density inserts. Dose calculation were done with Varian AAA and AcurosXB. Methods: A phantom was constructed with solid water in which 2 titanium or stainless steel rods could be inserted. The phantom was scanned with the Philips Brillance Big Bore CT. Image reconstruction was done with FBP and OMAR. Two 6 MV single field photon plans were constructed for each phantom. Radiochromic films were placed at different locations to measure the dose deposited. One plan has normal incidence on the titanium/steel rods. In the second plan, the beam is at almost glancing incidence on the metal rods. Measurements were then compared with dose calculated with AAA and AcurosXB. Results: The use of OMAR images slightly improved the dose calculation accuracy. The agreement between measured and calculated dose was best with AXB and image reconstructed with OMAR. Dose calculated on titanium phantom has better agreement with measurement. Large discrepancies were seen at points directly above and below the high density inserts. Both AAA and AXB underestimated the dose directly above the metal surface, while overestimated the dose below the metal surface. Doses measured downstream of metal were all within 3% of calculated values. Conclusion: When doing treatment planning for patients with metal implants, care must be taken to acquire correct CT images to improve dose calculation accuracy. Moreover, great discrepancies in measured and calculated dose were observed at metal/tissue interface. Care must be taken in estimating the dose in critical structures that come into contact with metals.

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

    DEFF Research Database (Denmark)

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

    2010-01-01

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

  18. Effect of variable thermal conductivity and specific heat capacity on the calculation of the critical metal hydride thickness for Ti1.1CrMn

    DEFF Research Database (Denmark)

    Mazzucco, Andrea; Rokni, Masoud

    2014-01-01

    model is applied to the metal hydride system, with Ti 1.1 CrMn as the absorbing alloy, to predict the weight fraction of absorbed hydrogen and solid bed temperat ure . Dependencies of thermal conductivity and specific heat capacity upon pressure and hydrogen content respectively , are accounted for...

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

    NARCIS (Netherlands)

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

    2016-01-01

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

  20. Major- and minor-metal composition of three distinct solid material fractions associated with Juan de Fuca hydrothermal fluids (northeast Pacific), and calculation of dilution fluid samples

    Science.gov (United States)

    Hinkley, T.K.; Seeley, J.L.; Tatsumoto, M.

    1988-01-01

    Three distinct types of solid material are associated with each sample of the hydrothermal fluid that was collected from the vents of the Southern Juan de Fuca Ridge. The solid materials appear to be representative of deposits on ocean floors near mid-ocean ridges, and interpretation of the chemistry of the hydrothermal solutions requires understanding of them. Sr isotopic evidence indicates that at least two and probably all three of these solid materials were removed from the solution with which they are associated, by precipitation or adsorption. This occurred after the "pure" hydrothermal fluid was diluted and thoroughly mixed with ambient seawater. The three types of solid materials, are, respectively, a coarse Zn- and Fe-rich material with small amounts of Na and Ca; a finer material also rich in Zn and Fe, but with alkali and alkaline-earth metals; and a scum composed of Ba or Zn, with either considerable Fe or Si, and Sr. Mineral identification is uncertain because of uncertain anion composition. Only in the cases of Ba and Zn were metal masses greater in solid materials than in the associated fluids. For all other metals measured, masses in fluids dwarf those in solids. The fluids themselves contain greater concentrations of all metals measured, except Mg, than seawater. We discuss in detail the relative merits of two methods of determining the mixing proportions of "pure" hydrothermal solution and seawater in the fluids, one based on Sr isotopes, and another previously used method based on Mg concentrations. Comparison of solute concentrations in the several samples shows that degree of dilution of "pure" hydrothermal solutions by seawater, and amounts of original solutes that were removed from it as solid materials, are not related. There is no clear evidence that appreciable amounts of solid materials were not conserved (lost) either during or prior to sample collection. ?? 1988.

  1. Crystal structure of actinide metals at high compression

    International Nuclear Information System (INIS)

    Fast, L.; Soederlind, P.

    1995-08-01

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

  2. System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO{sub 2}, n-alkanes, and poly(ethylene glycol) dimethyl ethers

    Energy Technology Data Exchange (ETDEWEB)

    Moultos, Othonas A.; Economou, Ioannis G. [Chemical Engineering Program, Texas A& M University at Qatar, P.O. Box 23847, Doha (Qatar); Zhang, Yong; Maginn, Edward J., E-mail: ed@nd.edu [Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana 46556 (United States); Tsimpanogiannis, Ioannis N. [Chemical Engineering Program, Texas A& M University at Qatar, P.O. Box 23847, Doha (Qatar); Environmental Research Laboratory, National Center for Scientific Research “Demokritos,” 15310 Aghia Paraskevi Attikis (Greece)

    2016-08-21

    Molecular dynamics simulations were carried out to study the self-diffusion coefficients of CO{sub 2}, methane, propane, n-hexane, n-hexadecane, and various poly(ethylene glycol) dimethyl ethers (glymes in short, CH{sub 3}O–(CH{sub 2}CH{sub 2}O){sub n}–CH{sub 3} with n = 1, 2, 3, and 4, labeled as G1, G2, G3, and G4, respectively) at different conditions. Various system sizes were examined. The widely used Yeh and Hummer [J. Phys. Chem. B 108, 15873 (2004)] correction for the prediction of diffusion coefficient at the thermodynamic limit was applied and shown to be accurate in all cases compared to extrapolated values at infinite system size. The magnitude of correction, in all cases examined, is significant, with the smallest systems examined giving for some cases a self-diffusion coefficient approximately 15% lower than the infinite system-size extrapolated value. The results suggest that finite size corrections to computed self-diffusivities must be used in order to obtain accurate results.

  3. Thermodynamic Calculation of the Distribution Coefficient Between the Liquid and Solid Phases of an Element in Dilute Solution in a Metal: Application to the Purification of Beryllium; Calcul Thermodynamique du Coefficient de Distribution Entre Phases Liquide et Solide d'un Element en Presence d'Autres Constituants en Solution Diluee dans un Metal: Application a la Purification du Beryllium

    Energy Technology Data Exchange (ETDEWEB)

    Desre, P. [Ecole Nationale Superieure d' Electrochimie et d' Electrometallurgie (France); Schaub, B. [Centre d' Etudes Nucleaires de Grenoble (France); Bonnier, I. E. [Ecole Nationale Superieure d' Electrochimie et d' Electrometallurgie, Grenoble (France)

    1966-01-15

    The authors calculate the distribution coefficient {Gamma}{sub i} between the liquid and solid phases of an element i in the presence of other elements j in a solvent M ({Gamma}{sub i} = x'{sub i}/x{sub i}, where x'{sub i} and x{sub i} are the atomic fractions of i in the solid and liquid phases respectively) from the thermodynamic properties of binary systems of the type (i, M), (j, M) and (i, j). They show that the interaction of all the elements present may, under certain conditions, strongly affect the value of the coefficient {Gamma}{sub i}. This effect is pronounced if the following condition is fulfilled: {gamma}{sup {infinity}}{sub i(M)}, {gamma}{sup {infinity}}{sub j(M)} > {gamma}{sup {infinity}}{sub ij} where {gamma}{sup {infinity}}{sub i(M)}, {gamma}{sup {infinity}}{sub j(M)} and {gamma}{sup {infinity}}{sub ij} are limiting activity coefficients of the constituents i and j in the (i, M) (j, M) and (i, j) liquid state systems. It is a simple matter to deduce from this condition an application to the purification of metals by the zone-melting method; the condition enables one to choose an element j which is added deliberately to a metal in order to facilitate the elimination-of an element i (subsequent elimination of the element j being also, of course, a simple matter). For example, the authors were able to confirm that the addition of aluminium to beryllium enables one to improve the elimination of iron during the purification of the beryllium by the zone-melting technique, the aluminium acting as a carrier. (author) [French] Les auteurs calculent le coefficient de distribution Greek-Capital-Letter-Gamma {sub i} entre phases liquide et solide d'un element i en presence d'autres elements j dans un solvant M ( Greek-Capital-Letter-Gamma {sub i} = x'{sub i}/x{sub i}, x'{sub i} et x{sub i} representant respectivement les fractions atomiques de i dans les phases solide et liquide), a partir des proprietes thermodynamiques des systemes binaires de type: (i, M

  4. Surface segregation energies in transition-metal alloys

    DEFF Research Database (Denmark)

    Ruban, Andrei; Skriver, Hans Lomholt; Nørskov, Jens Kehlet

    1999-01-01

    We present a database of 24 x 24 surface segregation energies of single transition metal impurities in transition-metal hosts obtained by a Green's-function linear-muffin-tin-orbitals method in conjunction with the coherent potential and atomic sphere approximations including a multipole correction...... to the electrostatic potential and energy. We use the database to establish the major factors which govern surface segregation in transition metal alloys. We find that the calculated trends are well described by Friedel's rectangular state density model and that the few but significant deviations from the simple...

  5. Computed tomography: influence of varying tube current on patient dose and correctness of effective dose calculations; Computertomografie: Einfluss des variablen Roehrenstroms auf die Patientendosis und die Genauigkeit von Berechnungen der effektiven Dosis

    Energy Technology Data Exchange (ETDEWEB)

    Hietschold, V. [Inst. und Poliklinik fuer Radiologische Diagnostik, Universitaetsklinikum Carl-Gustav-Carus der TU Dresden (Germany); Koch, A.; Laniado, M.; Abolmaali, N.D. [OncoRay, Molecular Imaging, TU Dresden (Germany)

    2008-05-15

    Purpose: determination of the influence of tube currents varying during a CT scan on organ doses and on the effective dose as a function of patient constitution. Evaluation of the accuracy of effective dose calculations based on summarizing parameters (effective mAs, dose length product [DLP]) compared to calculations based on slice-specific tube currents. Materials and methods: investigation of the CT datasets of 806 patients acquired from the skull base to the proximal thigh with respect to the body mass index (BMI). The effective dose was calculated by means of slice-specific as well as region-specific conversion factors. Results: dose optimization by means of variable tube current resulted in a reduction of the gonad dose in patients with BMI {<=} 20.. 21 kg/m{sup 2} and of the effective dose in patients with BMI {<=} 26 kg/m{sup 2}. Effective dose values calculated with the DLP for 90% of the patients are within an interval of {+-} 20% of the values calculated using slice-specific tube currents. Conclusion: if tube current optimization during the CT scan was applied, for the scan region under investigation, at a BMI already below the German mean value, an increased effective dose was observed. Calculations of the effective dose on the basis of summarizing values such as DLP or effective mAs are of sufficient accuracy. (orig.)

  6. On the calculation of the energies of dissociation, cohesion, vacancy formation, electron attachment, and the ionization potential of small metallic clusters containing a monovacancy

    Science.gov (United States)

    Pogosov, V. V.; Reva, V. I.

    2017-09-01

    In terms of the model of stable jellium, self-consistent calculations of spatial distributions of electrons and potentials, as well as of energies of dissociation, cohesion, vacancy formation, electron attachment, and ionization potentials of solid clusters of Mg N , Li N (with N ≤ 254 ) and of clusters containing a vacancy ( N ≥ 12) have been performed. The contribution of a monovacancy to the energy of the cluster and size dependences of its characteristics and of asymptotics have been discussed. Calculations have been performed using a SKIT-3 cluster at Glushkov Institute of Cybernetics, National Academy of Sciences, Ukraine (Rpeak = 7.4 Tflops).

  7. Calculation of a vacuum system of the installation for cleaning the surface of metal rolling by a cathode spot of a vacuum arc

    Science.gov (United States)

    Kuznetsov, V. G.; Kurbanov, T. A.; Kostrin, D. K.

    2017-07-01

    In this work are presented the installations for cleaning the surface of rolled products (wire and ribbon) from scale and technological lubricant with gateway systems of open type. The calculation of gateway devices and the optimal selection of pumping systems are shown.

  8. EXTENDCHAIN: a package of computer programs for calculating the buildup of heavy metals, fission products, and activation products in reactor fuel elements

    International Nuclear Information System (INIS)

    Robertson, M.W.

    1977-01-01

    Design of HTGR recycle and refabrication facilities requires a detailed knowledge of the concentrations of around 400 nuclides which are segregated into four different fuel particle types. The EXTENDCHAIN package of computer programs and the supporting input data files were created to provide an efficient method for calculating the 1600 different concentrations required. The EXTENDCHAIN code performs zero-dimensional nuclide burnup, decay, and activation calculations in nine energy groups for up to 108 nuclides per run. Preparation and handling of the input and output for the sixteen EXTENDCHAIN runs required to produce the desired data are the most time consuming tasks in the computation of the spent fuel element composition. The EXTENDCHAIN package of computer programs contains four codes to aid in the preparation and handling of these data. Most of the input data such as cross sections, decay constants, and the nuclide interconnection scheme will not change when calculating new cases. These data were developed for the life cycle of a typical HTGR and stored on archive tapes for future use. The fuel element composition for this typical HTGR life has been calculated and the results for an equilibrium recycle reload are presented. 12 figures, 7 tables

  9. Numerical Calculation of Light Metal Filling Material PELE%轻金属填充材料 PELE 的数值仿真研究

    Institute of Scientific and Technical Information of China (English)

    李干; 王志军; 李运禄; 魏波

    2016-01-01

    In order to analyze the influence of the light metal filling material on the Penetrator with Enhanced Lateral Efficiency (PELE),AUTODYN explicit nonlinear dynamic analysis software was used to simulate the penetration of PELE filled with different light metal materials against target plate,and the damage effects of different projectile on target plates were obtained.The simulation results shows that the lower hardness of filling material is,the short the length of residual jacket is.Mg-Li alloy is suitable for filling material of PELE.%为了研究铝镁等轻金属作为弹芯对横向效应增强型侵彻体(PELE)的影响,采用显式非线性动力分析软件 AU-TODYN 对内装不同轻金属材料弹丸进行侵彻靶板数值模拟,获得了不同弹体对靶板的毁伤效应。结果表明:填充材料硬度越低,PELE 壳体残留越少,锂镁合金适宜作为 PELE 的填充材料。

  10. Microsoft excel spreadsheets for calculation of P-V-T relations and thermodynamic properties from equations of state of MgO, diamond and nine metals as pressure markers in high-pressure and high-temperature experiments

    Science.gov (United States)

    Sokolova, Tatiana S.; Dorogokupets, Peter I.; Dymshits, Anna M.; Danilov, Boris S.; Litasov, Konstantin D.

    2016-09-01

    We present Microsoft Excel spreadsheets for calculation of thermodynamic functions and P-V-T properties of MgO, diamond and 9 metals, Al, Cu, Ag, Au, Pt, Nb, Ta, Mo, and W, depending on temperature and volume or temperature and pressure. The spreadsheets include the most common pressure markers used in in situ experiments with diamond anvil cell and multianvil techniques. The calculations are based on the equation of state formalism via the Helmholtz free energy. The program was developed using Visual Basic for Applications in Microsoft Excel and is a time-efficient tool to evaluate volume, pressure and other thermodynamic functions using T-P and T-V data only as input parameters. This application is aimed to solve practical issues of high pressure experiments in geosciences and mineral physics.

  11. The fourth research co-ordination meeting (RCM) on 'Updated codes and methods to reduce the calculational uncertainties of liquid metal fast reactors reactivity effects'. Working material

    International Nuclear Information System (INIS)

    2003-01-01

    The fourth Research Co-ordination Meeting (RCM) of the Co-ordinated Research Project (CRP) on 'Updated Codes and Methods to Reduce the Calculational Uncertainties of the LMFR Reactivity Effect' was held during 19-23 May, 2003 in Obninsk, Russian Federation. The general objective of the CRP is to validate, verify and improve methodologies and computer codes used for the calculation of reactivity coefficients in fast reactors aiming at enhancing the utilization of plutonium and minor actinides. The first RCM took place in Vienna on 24 - 26 November 1999. The meeting was attended by 19 participants from 7 Member States and one from an international organization (France, Germany, India, Japan, Rep. of Korea, Russian Federation, the United Kingdom, and IAEA). The participants from two Member States (China and the U.S.A.) provided their results and presentation materials even though being absent at the meeting. The results for several relevant reactivity parameters obtained by the participants with their own state-of-the-art basic data and codes, were compared in terms of calculational uncertainty, and their effects on the ULOF transient behavior of the hybrid BN- 600 core were evaluated. Contributions of the participants in the benchmark analyses is shown. This report first addresses the benchmark definitions and specifications given for each Phase and briefly introduces the basic data, computer codes, and methodologies applied to the benchmark analyses by various participants. Then, the results obtained by the participants in terms of calculational uncertainty and their effect on the core transient behavior are intercompared. Finally it addresses some conclusions drawn in the benchmarks

  12. Declination Calculator

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — Declination is calculated using the current International Geomagnetic Reference Field (IGRF) model. Declination is calculated using the current World Magnetic Model...

  13. Dose calculation in eye brachytherapy with Ir-192 threads using the Sievert integral and corrected by attenuation and scattering with the Meisberg polynomials; Calculo de dosis en braquiterapia ocular con hilos de Ir-192 utilizando la integral de Sievert y cooregida por atenuacion y dispersion con los polinomios de Meisberg

    Energy Technology Data Exchange (ETDEWEB)

    Vivanco, M.G. Bernui de; Cardenas R, A. [Instituto Nacional de Enfermedades Neoplasicas, Universidad Nacional de Ingenieria, Av. Angamos No. 2520, Surquillo, Lima (Peru)]. e-mail: gisellebdv@hotmail.com

    2006-07-01

    The ocular brachytherapy many times unique alternative to conserve the visual organ in patients of ocular cancer, one comes carrying out in the National Institute of Neoplastic Illnesses (INEN) using threads of Iridium 192; those which, they are placed in radial form on the interior surface of a spherical cap of gold of 18 K; the cap remains in the eye until reaching the prescribed dose by the doctor. The main objective of this work is to be able to calculate in a correct and practical way the one time that the treatment of ocular brachytherapy should last to reach the dose prescribed by the doctor. To reach this objective I use the Sievert integral corrected by attenuation effects and scattering (Meisberg polynomials); calculating it by the Simpson method. In the calculations by means of the Sievert integral doesn't take into account the scattering produced by the gold cap neither the variation of the constant of frequency of exposure with the distance. The calculations by means of Sievert integral are compared with those obtained using the Monte Carlo Penelope simulation code, where it is observed that they agree at distances of the surface of the cap greater or equal to 2mm. (Author)

  14. Importance of the Electron Correlation and Dispersion Corrections in Calculations Involving Enamines, Hemiaminals, and Aminals. Comparison of B3LYP, M06-2X, MP2, and CCSD Results with Experimental Data.

    Science.gov (United States)

    Castro-Alvarez, Alejandro; Carneros, Héctor; Sánchez, Dani; Vilarrasa, Jaume

    2015-12-18

    While B3LYP, M06-2X, and MP2 calculations predict the ΔG° values for exchange equilibria between enamines and ketones with similar acceptable accuracy, the M06-2X/6-311+G(d,p) and MP2/6-311+G(d,p) methods are required for enamine formation reactions (for example, for enamine 5a, arising from 3-methylbutanal and pyrrolidine). Stronger disagreement was observed when calculated energies of hemiaminals (N,O-acetals) and aminals (N,N-acetals) were compared with experimental equilibrium constants, which are reported here for the first time. Although it is known that the B3LYP method does not provide a good description of the London dispersion forces, while M06-2X and MP2 may overestimate them, it is shown here how large the gaps are and that at least single-point calculations at the CCSD(T)/6-31+G(d) level should be used for these reaction intermediates; CCSD(T)/6-31+G(d) and CCSD(T)/6-311+G(d,p) calculations afford ΔG° values in some cases quite close to MP2/6-311+G(d,p) while in others closer to M06-2X/6-311+G(d,p). The effect of solvents is similarly predicted by the SMD, CPCM, and IEFPCM approaches (with energy differences below 1 kcal/mol).

  15. Relativistic neoclassical transport coefficients with momentum correction

    International Nuclear Information System (INIS)

    Marushchenko, I.; Azarenkov, N.A.

    2016-01-01

    The parallel momentum correction technique is generalized for relativistic approach. It is required for proper calculation of the parallel neoclassical flows and, in particular, for the bootstrap current at fusion temperatures. It is shown that the obtained system of linear algebraic equations for parallel fluxes can be solved directly without calculation of the distribution function if the relativistic mono-energetic transport coefficients are already known. The first relativistic correction terms for Braginskii matrix coefficients are calculated.

  16. On the energy scale involved in the metal to insulator transition of quadruple perovskite EuCu3Fe4O12: infrared spectroscopy and ab-initio calculations.

    Science.gov (United States)

    Brière, B; Kalinko, A; Yamada, I; Roy, P; Brubach, J B; Sopracase, R; Zaghrioui, M; Phuoc, V Ta

    2016-06-27

    Optical measurements were carried out by infrared spectroscopy on AA'3B4O12 A-site ordered quadruple perovskite EuCu3Fe4O12 (microscopic sample) as function of temperature. At 240 K (=TMI), EuCu3Fe4O12 undergoes a very abrupt metal to insulator transition, a paramagnetic to antiferromagnetic transition and an isostructural transformation with an abrupt large volume expansion. Above TMI, optical conductivity reveals a bad metal behavior and below TMI, an insulating phase with an optical gap of 125 meV is observed. As temperature is decreased, a large and abrupt spectral weight transfer toward an energy scale larger than 1 eV is detected. Concurrently, electronic structure calculations for both high and low temperature phases were compared to the optical conductivity results giving a precise pattern of the transition. Density of states and computed optical conductivity analysis identified Cu3dxy, Fe3d and O2p orbitals as principal actors of the spectral weight transfer. The present work constitutes a first step to shed light on EuCu3Fe4O12 electronic properties with optical measurements and ab-initio calculations.

  17. Copper(II) and zinc(II) as metal-carboxylate coordination complexes based on (1-methyl-1H-benzo[d]imidazol-2-yl) methanol derivative: Synthesis, crystal structure, spectroscopy, DFT calculations and antioxidant activity

    Science.gov (United States)

    Benhassine, Anfel; Boulebd, Houssem; Anak, Barkahem; Bouraiou, Abdelmalek; Bouacida, Sofiane; Bencharif, Mustapha; Belfaitah, Ali

    2018-05-01

    This work presents a combined experimental and theoretical study of two new metal-carboxylate coordination compounds. These complexes were prepared from (1-methyl-1H-benzimidazol-2-yl)methanol under mild conditions. The structures of the prepared compounds were characterized by single-crystal X-ray analysis, FTIR and UV-Vis spectroscopy. In the Cupper complex, the Cu(II) ion is coordinated by two ligands, which act as bidentate chelator through the non-substituted N and O atoms, and two carboxylicg oxygen atoms, displaying a hexa-coordinated compound in a distorted octahedral geometry, while in the Zinc complex the ligand is ligated to the Zn(II) ion in monodentate fashion through the N atom, and the metal ion is also bonded to carboxylic oxygen atoms. The tetra-coordinated compound displays a distorted tetrahedral shape. The density functional theory calculations are carried out for the determination of the optimized structures. The electronic transitions and fundamental vibrational wave numbers are calculated and are in good agreement with experimental. In addition, the ligand and its Cu(II) and Zn(II) complexes were screened and evaluated for their potential as DPPH radical scavenger.

  18. X-ray M4,5 Resonant Raman Scattering from La metal with final 4p hole: Calculations with 4p-4d-4f configuration interaction in the final state and comparison with the experiment

    International Nuclear Information System (INIS)

    Taguchi, M.; Braicovich, L.; Tagliaferri, A.; Dallera, C.; Giarda, K.; Ghiringhelli, G.; Brookes, N.B.; Borgatti, F.

    2001-03-01

    We consider the X-Ray Resonant Raman Scattering (RRS) in La in the whole M 4,5 region ending with a state with a 4p hole, along the sequence 3d 10 4f 0 →3d 9 4f 1 →3d 10 4p 5 4f 1 . The final state configuration mixes with that with two 4d holes i.e. 3d 10 4d 8 4f n+2 having almost the same energy. Thus RRS must be described by introducing final state Configuration Interaction (CI) between states with one 4p hole and with two 4d holes. This approach allows detailed experimental data on La-metal to be interpreted on the basis of a purely ionic approach. It is shown that the inclusion of CI is crucial and has very clear effects. The calculations with the Kramers-Heisenberg formula describe all measured spectral features appearing in the strict Raman regime i.e. dispersing with the incident photon energy. In the experiment also a nondispersive component is present when the excitation energy is greater than about 2 eV above the M 5 peak. The shape and position of this component is well accounted for by a model based on all possible partitions of the excitation energy between localised and extended states. However, the intensity of the nondispersive component is greater in the measurements, suggesting a rearrangement in the intermediate excited state. The comparison of ionic calculations with the metal measurements is legitimate, as shown by the comparison between the measurements on La-metal and on LaF 3 with M 5 excitation, giving the same spectrum within the experimental accuracy. Moreover, the experiment shows that the final lifetime broadening is much greater in the final states corresponding to lower outgoing photon energies than in the states corresponding to higher outgoing photon energies. (author)

  19. Entropic corrections to Newton's law

    International Nuclear Information System (INIS)

    Setare, M R; Momeni, D; Myrzakulov, R

    2012-01-01

    In this short paper, we calculate separately the generalized uncertainty principle (GUP) and self-gravitational corrections to Newton's gravitational formula. We show that for a complete description of the GUP and self-gravity effects, both the temperature and entropy must be modified. (paper)

  20. CALCULATION OF LASER CUTTING COSTS

    Directory of Open Access Journals (Sweden)

    Bogdan Nedic

    2016-09-01

    Full Text Available The paper presents description methods of metal cutting and calculation of treatment costs based on model that is developed on Faculty of mechanical engineering in Kragujevac. Based on systematization and analysis of large number of calculation models of cutting with unconventional methods, mathematical model is derived, which is used for creating a software for calculation costs of metal cutting. Software solution enables resolving the problem of calculating the cost of laser cutting, comparison' of costs made by other unconventional methods and provides documentation that consists of reports on estimated costs.

  1. Clinical Evaluation of Normalized Metal Artifact Reduction in kVCT Using MVCT Prior Images (MVCT-NMAR) for Radiation Therapy Treatment Planning

    Energy Technology Data Exchange (ETDEWEB)

    Paudel, Moti Raj, E-mail: mpaudel@ualberta.ca [Department of Oncology, University of Alberta, Edmonton, AB (Canada); Mackenzie, Marc [Department of Oncology, University of Alberta, Edmonton, AB (Canada); Fallone, B. Gino [Department of Oncology, University of Alberta, Edmonton, AB (Canada); Department of Physics, University of Alberta, Edmonton, AB (Canada); Department of Medical Physics, Cross Cancer Institute, Edmonton, AB (Canada); Rathee, Satyapal [Department of Oncology, University of Alberta, Edmonton, AB (Canada); Department of Medical Physics, Cross Cancer Institute, Edmonton, AB (Canada)

    2014-07-01

    Purpose: To evaluate the metal artifacts in diagnostic kilovoltage computed tomography (kVCT) images of patients that are corrected by use of a normalized metal artifact reduction (NMAR) method with megavoltage CT (MVCT) prior images: MVCT-NMAR. Methods and Materials: MVCT-NMAR was applied to images from 5 patients: 3 with dual hip prostheses, 1 with a single hip prosthesis, and 1 with dental fillings. The corrected images were evaluated for visualization of tissue structures and their interfaces and for radiation therapy dose calculations. They were compared against the corresponding images corrected by the commercial orthopedic metal artifact reduction algorithm in a Phillips CT scanner. Results: The use of MVCT images for correcting kVCT images in the MVCT-NMAR technique greatly reduces metal artifacts, avoids secondary artifacts, and makes patient images more useful for correct dose calculation in radiation therapy. These improvements are significant, provided the MVCT and kVCT images are correctly registered. The remaining and the secondary artifacts (soft tissue blurring, eroded bones, false bones or air pockets, CT number cupping within the metal) present in orthopedic metal artifact reduction corrected images are removed in the MVCT-NMAR corrected images. A large dose reduction was possible outside the planning target volume (eg, 59.2 Gy to 52.5 Gy in pubic bone) when these MVCT-NMAR corrected images were used in TomoTherapy treatment plans without directional blocks for a prostate cancer patient. Conclusions: The use of MVCT-NMAR corrected images in radiation therapy treatment planning could improve the treatment plan quality for patients with metallic implants.

  2. The Bouguer Correction Algorithm for Gravity with Limited Range

    OpenAIRE

    MA Jian; WEI Ziqing; WU Lili; YANG Zhenghui

    2017-01-01

    The Bouguer correction is an important item in gravity reduction, while the traditional Bouguer correction, whether the plane Bouguer correction or the spherical Bouguer correction, exists approximation error because of far-zone virtual terrain. The error grows as the calculation point gets higher. Therefore gravity reduction using the Bouguer correction with limited range, which was in accordance with the scope of the topographic correction, was researched in this paper. After that, a simpli...

  3. NLO corrections to the photon impact factor: Combining real and virtual corrections

    International Nuclear Information System (INIS)

    Bartels, J.; Colferai, D.; Kyrieleis, A.; Gieseke, S.

    2002-08-01

    In this third part of our calculation of the QCD NLO corrections to the photon impact factor we combine our previous results for the real corrections with the singular pieces of the virtual corrections and present finite analytic expressions for the quark-antiquark-gluon intermediate state inside the photon impact factor. We begin with a list of the infrared singular pieces of the virtual correction, obtained in the first step of our program. We then list the complete results for the real corrections (longitudinal and transverse photon polarization). In the next step we defined, for the real corrections, the collinear and soft singular regions and calculate their contributions to the impact factor. We then subtract the contribution due to the central region. Finally, we combine the real corrections with the singular pieces of the virtual corrections and obtain our finite results. (orig.)

  4. Corrective Jaw Surgery

    Medline Plus

    Full Text Available ... and Craniofacial Surgery Cleft Lip/Palate and Craniofacial Surgery A cleft lip may require one or more ... find out more. Corrective Jaw Surgery Corrective Jaw Surgery Orthognathic surgery is performed to correct the misalignment ...

  5. Monte Carlo dose calculations for phantoms with hip prostheses

    International Nuclear Information System (INIS)

    Bazalova, M; Verhaegen, F; Coolens, C; Childs, P; Cury, F; Beaulieu, L

    2008-01-01

    Computed tomography (CT) images of patients with hip prostheses are severely degraded by metal streaking artefacts. The low image quality makes organ contouring more difficult and can result in large dose calculation errors when Monte Carlo (MC) techniques are used. In this work, the extent of streaking artefacts produced by three common hip prosthesis materials (Ti-alloy, stainless steel, and Co-Cr-Mo alloy) was studied. The prostheses were tested in a hypothetical prostate treatment with five 18 MV photon beams. The dose distributions for unilateral and bilateral prosthesis phantoms were calculated with the EGSnrc/DOSXYZnrc MC code. This was done in three phantom geometries: in the exact geometry, in the original CT geometry, and in an artefact-corrected geometry. The artefact-corrected geometry was created using a modified filtered back-projection correction technique. It was found that unilateral prosthesis phantoms do not show large dose calculation errors, as long as the beams miss the artefact-affected volume. This is possible to achieve in the case of unilateral prosthesis phantoms (except for the Co-Cr-Mo prosthesis which gives a 3% error) but not in the case of bilateral prosthesis phantoms. The largest dose discrepancies were obtained for the bilateral Co-Cr-Mo hip prosthesis phantom, up to 11% in some voxels within the prostate. The artefact correction algorithm worked well for all phantoms and resulted in dose calculation errors below 2%. In conclusion, a MC treatment plan should include an artefact correction algorithm when treating patients with hip prostheses

  6. SU-G-IeP2-03: Comparison of Dose Calculation On MAR (metal Artifact Reduction) and Non-MAR Datasets for Pelvic Patients with Hip Prosthesis and Head and Neck Patients with Dental Filling

    International Nuclear Information System (INIS)

    Huang, V; Kohli, K

    2016-01-01

    Purpose: Metal artifact reduction (MAR) software in computed tomography (CT) was previously evaluated with phantoms demonstrating the algorithm is capable of reducing metal artifacts without affecting the overall image quality. The goal of this study is to determine the dosimetric impact when calculating with CT datasets reconstructed with and without MAR software. Methods: Twelve head and neck cancer patients with dental fillings and four pelvic cancer patients with hip prosthesis were scanned with a GE Optima RT 580 CT scanner. Images were reconstructed with and without the MAR software. 6MV IMRT and VMAT plans were calculated with AAA on the MAR dataset until all constraints met our clinic’s guidelines. Contours from the MAR dataset were copied to the non-MAR dataset. Next, dose calculation on the non-MAR dataset was performed using the same field arrangements and fluence as the MAR plan. Conformality index, D99% and V100% to PTV were compared between MAR and non-MAR plans. Results: Differences between MAR and non-MAR plans were evaluated. For head and neck plans, the largest variations in conformality index, D99% and V100% were −3.8%, −0.9% and −2.1% respectively whereas for pelvic plans, the biggest discrepancies were −32.7%, −0.4% and -33.5% respectively. The dosimetric impact from hip prosthesis is greater because it produces more artifacts compared to dental fillings. Coverage to PTV can increase or decrease depending on the artifacts since dark streaks reduce the HU whereas bright streaks increase the HU. In the majority of the cases, PTV dose in the non-MAR plans is higher than MAR plans. Conclusion: With the presence of metals, MAR algorithm can allow more accurate delineation of targets and OARs. Dose difference between MAR and non-MAR plans depends on the proximity of the organ to the high density material, the streaking artifacts and the beam arrangements of the plan.

  7. SU-G-IeP2-03: Comparison of Dose Calculation On MAR (metal Artifact Reduction) and Non-MAR Datasets for Pelvic Patients with Hip Prosthesis and Head and Neck Patients with Dental Filling

    Energy Technology Data Exchange (ETDEWEB)

    Huang, V; Kohli, K [BC Cancer Agency, Surrey, BC (United Kingdom)

    2016-06-15

    Purpose: Metal artifact reduction (MAR) software in computed tomography (CT) was previously evaluated with phantoms demonstrating the algorithm is capable of reducing metal artifacts without affecting the overall image quality. The goal of this study is to determine the dosimetric impact when calculating with CT datasets reconstructed with and without MAR software. Methods: Twelve head and neck cancer patients with dental fillings and four pelvic cancer patients with hip prosthesis were scanned with a GE Optima RT 580 CT scanner. Images were reconstructed with and without the MAR software. 6MV IMRT and VMAT plans were calculated with AAA on the MAR dataset until all constraints met our clinic’s guidelines. Contours from the MAR dataset were copied to the non-MAR dataset. Next, dose calculation on the non-MAR dataset was performed using the same field arrangements and fluence as the MAR plan. Conformality index, D99% and V100% to PTV were compared between MAR and non-MAR plans. Results: Differences between MAR and non-MAR plans were evaluated. For head and neck plans, the largest variations in conformality index, D99% and V100% were −3.8%, −0.9% and −2.1% respectively whereas for pelvic plans, the biggest discrepancies were −32.7%, −0.4% and -33.5% respectively. The dosimetric impact from hip prosthesis is greater because it produces more artifacts compared to dental fillings. Coverage to PTV can increase or decrease depending on the artifacts since dark streaks reduce the HU whereas bright streaks increase the HU. In the majority of the cases, PTV dose in the non-MAR plans is higher than MAR plans. Conclusion: With the presence of metals, MAR algorithm can allow more accurate delineation of targets and OARs. Dose difference between MAR and non-MAR plans depends on the proximity of the organ to the high density material, the streaking artifacts and the beam arrangements of the plan.

  8. Hybrid-DFT  +  V w method for band structure calculation of semiconducting transition metal compounds: the case of cerium dioxide.

    Science.gov (United States)

    Ivády, Viktor; Gali, Adam; Abrikosov, Igor A

    2017-11-15

    Hybrid functionals' non-local exchange-correlation potential contains a derivative discontinuity that improves on standard semi-local density functional theory (DFT) band gaps. Moreover, by careful parameterization, hybrid functionals can provide self-interaction reduced description of selected states. On the other hand, the uniform description of all the electronic states of a given system is a known drawback of these functionals that causes varying accuracy in the description of states with different degrees of localization. This limitation can be remedied by the orbital dependent exact exchange extension of hybrid functionals; the hybrid-DFT  +  V w method (Ivády et al 2014 Phys. Rev. B 90 035146). Based on the analogy of quasi-particle equations and hybrid-DFT single particle equations, here we demonstrate that parameters of hybrid-DFT  +  V w functional can be determined from approximate theoretical quasi-particle spectra without any fitting to experiment. The proposed method is illustrated on the charge self-consistent electronic structure calculation for cerium dioxide where itinerant valence states interact with well-localized 4f atomic like states, making this system challenging for conventional methods, either hybrid-DFT or LDA  +  U, and therefore allowing for a demonstration of the advantages of the proposed scheme.

  9. The fifth research coordination meeting (RCM) on 'Updated codes and methods to reduce the calculational uncertainties of liquid metal fast reactors reactivity effects'. Working material

    International Nuclear Information System (INIS)

    2004-01-01

    The general objective of the CRP is to validate, verify and improve methodologies and computer codes used for the calculation of reactivity coefficients in fast reactors aiming at enhancing the utilization of plutonium and minor actinides. The objectives of the fifth RCM were: to review the progress achieved since the 4th RCM; to review and finalize the draft synthesis report on BN-600 MOX Fueled Core Benchmark Analysis (Phase 4); to compare the results of Phase 5 (BFS Benchmark Analysis); to agree on the work scope of Phase 6 (BN-Full MOX Minor Actinide Core Benchmark); to discuss the preparation of the final report. In this context, review and related discussions were made on the following items: summary review of Actions and results since the 4th RCM; finalization of the draft synthesis report on BN-600 full MOX-fueled core benchmark analysis (Phase 4); presentation of individual results for Phase 5 by Member States; preliminary inter-comparison analysis of the results for Phase 5; definition of the benchmark model and work scope to be performed for Phase 6; details of the work scope and future CRP timetable for preparing a final report

  10. Study of morphology effects on magnetic interactions and band gap variations for 3d late transition metal bi-doped ZnO nanostructures by hybrid DFT calculations

    Energy Technology Data Exchange (ETDEWEB)

    Datta, Soumendu, E-mail: soumendu@bose.res.in; Baral, Sayan; Mookerjee, Abhijit [Department of Condensed Matter Physics and Material Sciences, S.N. Bose National Centre for Basic Sciences, JD Block, Sector-III, Salt Lake City, Kolkata 700 098 (India); Kaphle, Gopi Chandra [Central Department of Physics, Tribhuvan University, Kathmandu (Nepal)

    2015-08-28

    Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nanostructures on the magnetic interaction between two magnetic dopant atoms as well as a possibility of tuning band gaps have been studied in the case of the bi-doped (ZnO){sub 24} nanostructures with the impurity dopant atoms of the 3d late transition metals—Mn, Fe, Co, Ni, and Cu. To explore the morphology effect, three different structures of the host (ZnO){sub 24} nano-system, having different degrees of spatial confinement, have been considered: a two dimensional nanosheet, a one dimensional nanotube, and a finite cage-shaped nanocluster. The present study employs hybrid density functional theory to accurately describe the electronic structure of all the systems. It is shown here that the magnetic coupling between the two dopant atoms remains mostly anti-ferromagnetic in the course of changing the morphology from the sheet geometry to the cage-shaped geometry of the host systems, except for the case of energetically most stable bi-Mn doping, which shows a transition from ferromagnetic to anti-ferromagnetic coupling with decreasing aspect ratio of the host system. The effect of the shape change, however, has a significant effect on the overall band gap variations of both the pristine as well as all the bi-doped systems, irrespective of the nature of the dopant atoms and provides a means for easy tunability of their optoelectronic properties.

  11. Active neutron multiplicity analysis and Monte Carlo calculations

    International Nuclear Information System (INIS)

    Krick, M.S.; Ensslin, N.; Langner, D.G.; Miller, M.C.; Siebelist, R.; Stewart, J.E.; Ceo, R.N.; May, P.K.; Collins, L.L. Jr

    1994-01-01

    Active neutron multiplicity measurements of high-enrichment uranium metal and oxide samples have been made at Los Alamos and Y-12. The data from the measurements of standards at Los Alamos were analyzed to obtain values for neutron multiplication and source-sample coupling. These results are compared to equivalent results obtained from Monte Carlo calculations. An approximate relationship between coupling and multiplication is derived and used to correct doubles rates for multiplication and coupling. The utility of singles counting for uranium samples is also examined

  12. Dosimetric impact of a CT metal artefact suppression algorithm for proton, electron and photon therapies

    International Nuclear Information System (INIS)

    Wei Jikun; Sandison, George A; Hsi, W-C; Ringor, Michael; Lu Xiaoyi

    2006-01-01

    Accurate dose calculation is essential to precision radiation treatment planning and this accuracy depends upon anatomic and tissue electron density information. Modern treatment planning inhomogeneity corrections use x-ray CT images and calibrated scales of tissue CT number to electron density to provide this information. The presence of metal in the volume scanned by an x-ray CT scanner causes metal induced image artefacts that influence CT numbers and thereby introduce errors in the radiation dose distribution calculated. This paper investigates the dosimetric improvement achieved by a previously proposed x-ray CT metal artefact suppression technique when the suppressed images of a patient with bilateral hip prostheses are used in commercial treatment planning systems for proton, electron or photon therapies. For all these beam types, this clinical image and treatment planning study reveals that the target may be severely underdosed if a metal artefact-contaminated image is used for dose calculations instead of the artefact suppressed one. Of the three beam types studied, the metal artefact suppression is most important for proton therapy dose calculations, intermediate for electron therapy and least important for x-ray therapy but still significant. The study of a water phantom having a metal rod simulating a hip prosthesis indicates that CT numbers generated after image processing for metal artefact suppression are accurate and thus dose calculations based on the metal artefact suppressed images will be of high fidelity

  13. A universal PWR spectral history correction

    International Nuclear Information System (INIS)

    Hutt, P.K.; Nunn, D.L.

    1989-01-01

    The accuracy of a form of universal correction for the difference between depletion conditions assumed in PWR assembly lattice calculations and those experienced in a reactor burn-up is investigated. The correction is based on lattice calculations in which only one such depletion history difference, depletion at two different water densities, is explicitly represented by lattice calculations. The assumption is made that other historical effects bear the same relationship to an appropriate time-average of the two-group neutron flux spectrum. The correction is shown to be accurate for the most important historical effects, depletion with burnable absorbers inserted, control rods inserted or at a different soluble boron level, in addition to density itself. The correction is less accurate for representing depletion at a different fuel or coolant temperature but even in these cases gives an improvement over no correction. In addition it is argued that these historic temperature effects are likely to be of minor importance. (author)

  14. Density functional calculations on the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C20F20 (M = Sc–Ni)

    International Nuclear Information System (INIS)

    Chun-Mei, Tang; Wei-Hua, Zhu; Kai-Ming, Deng

    2010-01-01

    This paper uses the generalised gradient approximation based on density functional theory to analyse the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C 20 F 20 (M = Sc–Ni). The geometric optimization shows that the cage centre is the most stable position for M, forming the structure named as M@C 20 F 20 -4. The inclusion energy, zero-point energy, and energy gap calculations tell us that N@C 20 F 20 -4 should be thermodynamically and kinetically stablest. M@C 20 F 20 -4 (M = Sc–Co) possesses high magnetic moments varied from 1 to 6 μ B , while Ni@C 20 F 20 -4 is nonmagnetic. The Ni–C bond in Ni@C 20 F 20 -4 contains both the covalent and ionic characters

  15. Metal ion transporters and homeostasis.

    OpenAIRE

    Nelson, N

    1999-01-01

    Transition metals are essential for many metabolic processes and their homeostasis is crucial for life. Aberrations in the cellular metal ion concentrations may lead to cell death and severe diseases. Metal ion transporters play a major role in maintaining the correct concentrations of the various metal ions in the different cellular compartments. Recent studies of yeast mutants revealed key elements in metal ion homeostasis, including novel transport systems. Several of the proteins discover...

  16. CONTAIN calculations

    International Nuclear Information System (INIS)

    Scholtyssek, W.

    1995-01-01

    In the first phase of a benchmark comparison, the CONTAIN code was used to calculate an assumed EPR accident 'medium-sized leak in the cold leg', especially for the first two days after initiation of the accident. The results for global characteristics compare well with those of FIPLOC, MELCOR and WAVCO calculations, if the same materials data are used as input. However, significant differences show up for local quantities such as flows through leakages. (orig.)

  17. Leading quantum correction to the Newtonian potential

    International Nuclear Information System (INIS)

    Donoghue, J.F.

    1994-01-01

    I argue that the leading quantum corrections, in powers of the energy or inverse powers of the distance, may be computed in quantum gravity through knowledge of only the low-energy structure of the theory. As an example, I calculate the leading quantum corrections to the Newtonian gravitational potential

  18. QED radiative corrections under the SANC project

    International Nuclear Information System (INIS)

    Christova, P.

    2003-01-01

    Automatic calculations of the QED radiative corrections in the framework of the SANC computer system is described. A collection of the computer programs written in FORM3 language is aimed at compiling a database of analytic results to be used to theoretically support the experiments on high-energy accelerators. Presented here is the scheme of automatic analytical calculations of the QED radiative corrections to the fermionic decays of the Z, H and W boson in the framework of the SANC system

  19. TU-F-CAMPUS-J-04: Evaluation of Metal Artifact Reduction Technique for the Radiation Therapy Planning

    International Nuclear Information System (INIS)

    Jeong, K; Kuo, H; Ritter, J; Shen, J; Basavatia, A; Yaparpalvi, R; Kalnicki, S; Tome, W

    2015-01-01

    Purpose: To evaluate the feasibility of using a metal artifact reduction technique in depleting metal artifact and its application in improving dose calculation in External Radiation Therapy Planning. Methods: CIRS electron density phantom was scanned with and without steel drill bits placed in some plug holes. Meta artifact reduction software with Metal Deletion Technique (MDT) was used to remove metal artifacts for scanned image with metal. Hounsfield units of electron density plugs from artifact free reference image and MDT processed images were compared. To test the dose calculation improvement after the MDT processed images, clinically approved head and neck plan with manual dental artifact correction was tested. Patient images were exported and processed with MDT and plan was recalculated with new MDT image without manual correction. Dose profiles near the metal artifacts were compared. Results: The MDT used in this study effectively reduced the metal artifact caused by beam hardening and scatter. The windmill around the metal drill was greatly improved with smooth rounded view. Difference of the mean HU in each density plug between reference and MDT images were less than 10 HU in most of the plugs. Dose difference between original plan and MDT images were minimal. Conclusion: Most metal artifact reduction methods were developed for diagnostic improvement purpose. Hence Hounsfield unit accuracy was not rigorously tested before. In our test, MDT effectively eliminated metal artifacts with good HU reproduciblity. However, it can introduce new mild artifacts so the MDT images should be checked with original images

  20. Stopping power of degenerate electron liquid at metallic densities

    International Nuclear Information System (INIS)

    Tanaka, Shigenori; Ichimaru, Setsuo

    1985-01-01

    We calculate the stopping power of the degenerate electron liquid at metallic densities in the dielectric formalism. The strong Coulomb-coupling effects beyond the random-phase approximation are taken into account through the static and dynamic local-field corrections. It is shown that those strong-coupling and dynamic effects act to enhance the stopping power substantially in the low-velocity regime, leading to an improved agreement with experimental data. (author)

  1. Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K-Fr) and alkaline earth (Ca-Ra) elements

    Science.gov (United States)

    Hill, J. Grant; Peterson, Kirk A.

    2017-12-01

    New correlation consistent basis sets based on pseudopotential (PP) Hamiltonians have been developed from double- to quintuple-zeta quality for the late alkali (K-Fr) and alkaline earth (Ca-Ra) metals. These are accompanied by new all-electron basis sets of double- to quadruple-zeta quality that have been contracted for use with both Douglas-Kroll-Hess (DKH) and eXact 2-Component (X2C) scalar relativistic Hamiltonians. Sets for valence correlation (ms), cc-pVnZ-PP and cc-pVnZ-(DK,DK3/X2C), in addition to outer-core correlation [valence + (m-1)sp], cc-p(w)CVnZ-PP and cc-pwCVnZ-(DK,DK3/X2C), are reported. The -PP sets have been developed for use with small-core PPs [I. S. Lim et al., J. Chem. Phys. 122, 104103 (2005) and I. S. Lim et al., J. Chem. Phys. 124, 034107 (2006)], while the all-electron sets utilized second-order DKH Hamiltonians for 4s and 5s elements and third-order DKH for 6s and 7s. The accuracy of the basis sets is assessed through benchmark calculations at the coupled-cluster level of theory for both atomic and molecular properties. Not surprisingly, it is found that outer-core correlation is vital for accurate calculation of the thermodynamic and spectroscopic properties of diatomic molecules containing these elements.

  2. Structure, ferroelectric ordering, and semiempirical quantum calculations of lanthanide based metal-organic framework: [Nd(C4H5O6)(C4H4O6)][3H2O

    Science.gov (United States)

    Ahmad, Bhat Zahoor; Want, Basharat

    2016-04-01

    We investigate the structure and ferroelectric behavior of a lanthanide based metal-organic framework (MOF), [Nd(C4H5O6)(C4H4O6)][3H2O]. X-ray crystal structure analyses reveal that it crystallizes in the P41212 space group with Nd centres, coordinated by nine oxygen atoms, forming a distorted capped square antiprismatic geometry. The molecules, bridged by tartrate ligands, form a 2D chiral structure. The 2D sheets are further linked into a 3D porous framework via strong hydrogen-bonding scheme (O-H…O ≈ 2.113 Å). Dielectric studies reveal two anomalies at 295 K and 185 K. The former is a paraelectric-ferroelectric transition, and the later is attributed to the freezing down of the motion of the hydroxyl groups. The phase transition is of second order, and the spontaneous polarization in low temperature phase is attributed to the ordering of protons of hydroxyl groups. The dielectric nonlinearity parameters have been calculated using Landau- Devonshire phenomenological theory. In addition, the most recent semiempirical models, Sparkle/PM7, Sparkle/RM1, and Sparkle/AM1, are tested on the present system to assay the accuracy of semiempirical quantum approaches to predict the geometries of solid MOFs. Our results show that Sparkle/PM7 model is the most accurate to predict the unit cell structure and coordination polyhedron geometry. The semiempirical methods are also used to calculate different ground state molecular properties.

  3. Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K-Fr) and alkaline earth (Ca-Ra) elements.

    Science.gov (United States)

    Hill, J Grant; Peterson, Kirk A

    2017-12-28

    New correlation consistent basis sets based on pseudopotential (PP) Hamiltonians have been developed from double- to quintuple-zeta quality for the late alkali (K-Fr) and alkaline earth (Ca-Ra) metals. These are accompanied by new all-electron basis sets of double- to quadruple-zeta quality that have been contracted for use with both Douglas-Kroll-Hess (DKH) and eXact 2-Component (X2C) scalar relativistic Hamiltonians. Sets for valence correlation (ms), cc-pVnZ-PP and cc-pVnZ-(DK,DK3/X2C), in addition to outer-core correlation [valence + (m-1)sp], cc-p(w)CVnZ-PP and cc-pwCVnZ-(DK,DK3/X2C), are reported. The -PP sets have been developed for use with small-core PPs [I. S. Lim et al., J. Chem. Phys. 122, 104103 (2005) and I. S. Lim et al., J. Chem. Phys. 124, 034107 (2006)], while the all-electron sets utilized second-order DKH Hamiltonians for 4s and 5s elements and third-order DKH for 6s and 7s. The accuracy of the basis sets is assessed through benchmark calculations at the coupled-cluster level of theory for both atomic and molecular properties. Not surprisingly, it is found that outer-core correlation is vital for accurate calculation of the thermodynamic and spectroscopic properties of diatomic molecules containing these elements.

  4. The Bouguer Correction Algorithm for Gravity with Limited Range

    Directory of Open Access Journals (Sweden)

    MA Jian

    2017-01-01

    Full Text Available The Bouguer correction is an important item in gravity reduction, while the traditional Bouguer correction, whether the plane Bouguer correction or the spherical Bouguer correction, exists approximation error because of far-zone virtual terrain. The error grows as the calculation point gets higher. Therefore gravity reduction using the Bouguer correction with limited range, which was in accordance with the scope of the topographic correction, was researched in this paper. After that, a simplified formula to calculate the Bouguer correction with limited range was proposed. The algorithm, which is innovative and has the value of mathematical theory to some extent, shows consistency with the equation evolved from the strict integral algorithm for topographic correction. The interpolation experiment shows that gravity reduction based on the Bouguer correction with limited range is prior to unlimited range when the calculation point is taller than 1000 m.

  5. Phase correction for a Michelson interferometer with misaligned mirrors

    Science.gov (United States)

    Goorvitch, D.

    1975-01-01

    The phase correction for a Michelson interferometer with misaligned mirrors in converging light is shown to give rise to a quadratic phase shift. In general, the calculation of a spectrum from the measured interferogram needs phase correction. Phase corrections have been well worked out for the cases of a linear phase shift and a phase that is slowly varying. The standard procedures for correcting calculated spectra need to be modified, however, to remove any phase errors resulting from misaligned mirrors.

  6. NWS Corrections to Observations

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — Form B-14 is the National Weather Service form entitled 'Notice of Corrections to Weather Records.' The forms are used to make corrections to observations on forms...

  7. Corrective Jaw Surgery

    Medline Plus

    Full Text Available ... more surgeries depending on the extent of the repair needed. Click here to find out more. Corrective ... more surgeries depending on the extent of the repair needed. Click here to find out more. Corrective ...

  8. Corrective Jaw Surgery

    Medline Plus

    Full Text Available ... Jaw Surgery Download Download the ebook for further information Corrective jaw, or orthognathic surgery is performed by ... your treatment. Correction of Common Dentofacial Deformities ​ ​ The information provided here is not intended as a substitute ...

  9. Burnout calculation

    International Nuclear Information System (INIS)

    Li, D.

    1980-01-01

    Reviewed is the effect of heat flux of different system parameters on critical density in order to give an initial view on the value of several parameters. A thorough analysis of different equations is carried out to calculate burnout is steam-water flows in uniformly heated tubes, annular, and rectangular channels and rod bundles. Effect of heat flux density distribution and flux twisting on burnout and storage determination according to burnout are commended [ru

  10. Metal surface corrosion grade estimation from single image

    Science.gov (United States)

    Chen, Yijun; Qi, Lin; Sun, Huyuan; Fan, Hao; Dong, Junyu

    2018-04-01

    Metal corrosion can cause many problems, how to quickly and effectively assess the grade of metal corrosion and timely remediation is a very important issue. Typically, this is done by trained surveyors at great cost. Assisting them in the inspection process by computer vision and artificial intelligence would decrease the inspection cost. In this paper, we propose a dataset of metal surface correction used for computer vision detection and present a comparison between standard computer vision techniques by using OpenCV and deep learning method for automatic metal surface corrosion grade estimation from single image on this dataset. The test has been performed by classifying images and calculating the accuracy for the two different approaches.

  11. 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...

  12. Understanding how cells allocate metals using metal sensors and metallochaperones.

    Science.gov (United States)

    Tottey, Stephen; Harvie, Duncan R; Robinson, Nigel J

    2005-10-01

    Each metalloprotein must somehow acquire the correct metal. We review the insights into metal specificity in cells provided by studies of ArsR-SmtB DNA binding, metal-responsive transcriptional repressors, and a bacterial copper chaperone. Cyanobacteria are the one bacterial group that have known enzymatic demand for cytoplasmic copper import. The copper chaperone and ATPases that supply cyanobacterial plastocyanin and cytochrome oxidase are reviewed, along with related ATPases for cobalt and zinc. These studies highlight the contributions of protein-protein interactions to metal speciation. Metal sensors and metallochaperones, along with metal transporters and metal-storage proteins, act in concert not only to supply the correct metals but also to withhold the wrong ones.

  13. Structure, ferroelectric ordering, and semiempirical quantum calculations of lanthanide based metal-organic framework: [Nd(C4H5O6)(C4H4O6)][3H2O

    International Nuclear Information System (INIS)

    Ahmad, Bhat Zahoor; Want, Basharat

    2016-01-01

    We investigate the structure and ferroelectric behavior of a lanthanide based metal-organic framework (MOF), [Nd(C 4 H 5 O 6 )(C 4 H 4 O 6 )][3H 2 O]. X-ray crystal structure analyses reveal that it crystallizes in the P4 1 2 1 2 space group with Nd centres, coordinated by nine oxygen atoms, forming a distorted capped square antiprismatic geometry. The molecules, bridged by tartrate ligands, form a 2D chiral structure. The 2D sheets are further linked into a 3D porous framework via strong hydrogen-bonding scheme (O-H…O ≈ 2.113 Å). Dielectric studies reveal two anomalies at 295 K and 185 K. The former is a paraelectric-ferroelectric transition, and the later is attributed to the freezing down of the motion of the hydroxyl groups. The phase transition is of second order, and the spontaneous polarization in low temperature phase is attributed to the ordering of protons of hydroxyl groups. The dielectric nonlinearity parameters have been calculated using Landau– Devonshire phenomenological theory. In addition, the most recent semiempirical models, Sparkle/PM7, Sparkle/RM1, and Sparkle/AM1, are tested on the present system to assay the accuracy of semiempirical quantum approaches to predict the geometries of solid MOFs. Our results show that Sparkle/PM7 model is the most accurate to predict the unit cell structure and coordination polyhedron geometry. The semiempirical methods are also used to calculate different ground state molecular properties.

  14. Radiative corrections to neutralino annihilation. Recent developments

    International Nuclear Information System (INIS)

    Herrmann, Bjoern

    2010-11-01

    Evaluating the relic density of dark matter is an interesting possibility to constrain the parameter space of new physics models. However, this calculation is affected by several sources of uncertainty. On the particle physics side, considerable progress has been made in the recent years concerning the calculation of the annihilation cross-section of dark matter, which is needed in this context. In particular, within the Minimal Supersymmetric Standard Model, the theoretical uncertainty has been reduced through the calculation of loop corrections. The present contribution gives an overview over the achievements that have been made in QCD corrections to neutralino pair annihilation. The numerical impact is illustrated for a few examples. (orig.)

  15. 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.)

  16. Dancoff Correction in Square and Hexagonal Lattices

    Energy Technology Data Exchange (ETDEWEB)

    Carlvik, I

    1966-11-15

    This report presents the results of a series of calculations of Dancoff corrections for square and hexagonal rod lattices. The tables cover a wide range of volume ratios and moderator cross sections. The results were utilized for checking the approximative formula of Sauer and also the modification of Bonalumi to Sauer's formula. The modified formula calculates the Dancoff correction with an accuracy of 0.01 - 0.02 in cases of practical interest. Calculations have also been performed on square lattices with an empty gap surrounding the rods. The results demonstrate the error involved in treating this kind of geometry by means of homogenizing the gap and the moderator. The calculations were made on the Ferranti Mercury computer of AB Atomenergi before it was closed down. Since then FORTRAN routines for Dancoff corrections have been written, and a subroutine DASQHE is included in the report.

  17. (17) ACCUMULATION OF HEAVY METAL

    African Journals Online (AJOL)

    Adeyinka Odunsi

    Spectrophotometer (AAS) 2ID using their respective lamp and wavelengths. Calculation ... (Table 2). Concentration of heavy metals in the cassava. Lead and chromium were not significantly ..... Market basket survey for some heavy metals in ...

  18. Reliability calculations

    International Nuclear Information System (INIS)

    Petersen, K.E.

    1986-03-01

    Risk and reliability analysis is increasingly being used in evaluations of plant safety and plant reliability. The analysis can be performed either during the design process or during the operation time, with the purpose to improve the safety or the reliability. Due to plant complexity and safety and availability requirements, sophisticated tools, which are flexible and efficient, are needed. Such tools have been developed in the last 20 years and they have to be continuously refined to meet the growing requirements. Two different areas of application were analysed. In structural reliability probabilistic approaches have been introduced in some cases for the calculation of the reliability of structures or components. A new computer program has been developed based upon numerical integration in several variables. In systems reliability Monte Carlo simulation programs are used especially in analysis of very complex systems. In order to increase the applicability of the programs variance reduction techniques can be applied to speed up the calculation process. Variance reduction techniques have been studied and procedures for implementation of importance sampling are suggested. (author)

  19. Calculator calculus

    CERN Document Server

    McCarty, George

    1982-01-01

    How THIS BOOK DIFFERS This book is about the calculus. What distinguishes it, however, from other books is that it uses the pocket calculator to illustrate the theory. A computation that requires hours of labor when done by hand with tables is quite inappropriate as an example or exercise in a beginning calculus course. But that same computation can become a delicate illustration of the theory when the student does it in seconds on his calculator. t Furthermore, the student's own personal involvement and easy accomplishment give hi~ reassurance and en­ couragement. The machine is like a microscope, and its magnification is a hundred millionfold. We shall be interested in limits, and no stage of numerical approximation proves anything about the limit. However, the derivative of fex) = 67.SgX, for instance, acquires real meaning when a student first appreciates its values as numbers, as limits of 10 100 1000 t A quick example is 1.1 , 1.01 , 1.001 , •••• Another example is t = 0.1, 0.01, in the functio...

  20. Nonperturbative QCD corrections to electroweak observables

    Energy Technology Data Exchange (ETDEWEB)

    Dru B Renner, Xu Feng, Karl Jansen, Marcus Petschlies

    2011-12-01

    Nonperturbative QCD corrections are important to many low-energy electroweak observables, for example the muon magnetic moment. However, hadronic corrections also play a significant role at much higher energies due to their impact on the running of standard model parameters, such as the electromagnetic coupling. Currently, these hadronic contributions are accounted for by a combination of experimental measurements and phenomenological modeling but ideally should be calculated from first principles. Recent developments indicate that many of the most important hadronic corrections may be feasibly calculated using lattice QCD methods. To illustrate this, we will examine the lattice computation of the leading-order QCD corrections to the muon magnetic moment, paying particular attention to a recently developed method but also reviewing the results from other calculations. We will then continue with several examples that demonstrate the potential impact of the new approach: the leading-order corrections to the electron and tau magnetic moments, the running of the electromagnetic coupling, and a class of the next-to-leading-order corrections for the muon magnetic moment. Along the way, we will mention applications to the Adler function, the determination of the strong coupling constant and QCD corrections to muonic-hydrogen.

  1. Nonperturbative QCD corrections to electroweak observables

    Energy Technology Data Exchange (ETDEWEB)

    Renner, Dru B. [Thomas Jefferson National Accelerator Facility, Newport News, VA (United States); Feng, Xu [High Energy Accelerator Research Organization (KEK), Tsukuba, Ibaraki (Japan); Jansen, Karl [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany); Petschlies, Marcus [The Cyprus Institute, Nicosia (Cyprus)

    2012-06-15

    Nonperturbative QCD corrections are important to many low-energy electroweak observables, for example the muon magnetic moment. However, hadronic corrections also play a significant role at much higher energies due to their impact on the running of standard model parameters, such as the electromagnetic coupling. Currently, these hadronic contributions are accounted for by a combination of experimental measurements, effective field theory techniques and phenomenological modeling but ideally should be calculated from first principles. Recent developments indicate that many of the most important hadronic corrections may be feasibly calculated using lattice QCD methods. To illustrate this, we examine the lattice computation of the leading-order QCD corrections to the muon magnetic moment, paying particular attention to a recently developed method but also reviewing the results from other calculations. We then continue with several examples that demonstrate the potential impact of the new approach: the leading-order corrections to the electron and tau magnetic moments, the running of the electromagnetic coupling, and a class of the next-to-leading-order corrections for the muon magnetic moment. Along the way, we mention applications to the Adler function, which can be used to determine the strong coupling constant, and QCD corrections to muonic-hydrogen.

  2. Reliability Calculations

    DEFF Research Database (Denmark)

    Petersen, Kurt Erling

    1986-01-01

    Risk and reliability analysis is increasingly being used in evaluations of plant safety and plant reliability. The analysis can be performed either during the design process or during the operation time, with the purpose to improve the safety or the reliability. Due to plant complexity and safety...... and availability requirements, sophisticated tools, which are flexible and efficient, are needed. Such tools have been developed in the last 20 years and they have to be continuously refined to meet the growing requirements. Two different areas of application were analysed. In structural reliability probabilistic...... approaches have been introduced in some cases for the calculation of the reliability of structures or components. A new computer program has been developed based upon numerical integration in several variables. In systems reliability Monte Carlo simulation programs are used especially in analysis of very...

  3. Calculations of nucleon structure functions

    International Nuclear Information System (INIS)

    Signal, A.I.

    1990-01-01

    We present a method of calculating deep inelastic nucleon structure functions using bag model wavefunctions. Our method uses the Peierls - Yoccoz projection to form translation invariant bag states. We obtain the correct support for the structure functions and satisfy the positivity requirements for quark and anti-quark distribution functions. (orig.)

  4. Cooling tower calculations

    International Nuclear Information System (INIS)

    Simonkova, J.

    1988-01-01

    The problems are summed up of the dynamic calculation of cooling towers with forced and natural air draft. The quantities and relations are given characterizing the simultaneous exchange of momentum, heat and mass in evaporative water cooling by atmospheric air in the packings of cooling towers. The method of solution is clarified in the calculation of evaporation criteria and thermal characteristics of countercurrent and cross current cooling systems. The procedure is demonstrated of the calculation of cooling towers, and correction curves and the effect assessed of the operating mode at constant air number or constant outlet air volume flow on their course in ventilator cooling towers. In cooling towers with the natural air draft the flow unevenness is assessed of water and air relative to its effect on the resulting cooling efficiency of the towers. The calculation is demonstrated of thermal and resistance response curves and cooling curves of hydraulically unevenly loaded towers owing to the water flow rate parameter graded radially by 20% along the cross-section of the packing. Flow rate unevenness of air due to wind impact on the outlet air flow from the tower significantly affects the temperatures of cooled water in natural air draft cooling towers of a design with lower demands on aerodynamics, as early as at wind velocity of 2 m.s -1 as was demonstrated on a concrete example. (author). 11 figs., 10 refs

  5. Dispersion correction through movement of the closed orbit

    International Nuclear Information System (INIS)

    Parzen, G.

    1980-01-01

    The closed orbit correction system can be used to correct the vertical dispersion by displacing the orbit at the quadrupoles and sextupoles. The accuracy of the results have been verified by comparison with exact calculations. Results for correcting the horizontal dispersion are also given

  6. The complex metal-rich boride Ti{sub 1+x}Rh{sub 2-x+y}Ir{sub 3-y}B{sub 3} (x=0.68, y=1.06) with a new structure type containing B{sub 4} zigzag fragments: Synthesis, crystal chemistry and theoretical calculations

    Energy Technology Data Exchange (ETDEWEB)

    Goerens, Christian [Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52064 Aachen (Germany); Fokwa, Boniface P.T., E-mail: boniface.fokwa@ac.rwth-aachen.de [Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52064 Aachen (Germany)

    2012-08-15

    Polycrystalline samples and single crystals of the new complex boride Ti{sub 1+x}Rh{sub 2-x+y}Ir{sub 3-y}B{sub 3} (x=0.68; y=1.06) were synthesized by arc-melting the elements in a water-cooled copper crucible under an argon atmosphere and characterized by X-Ray diffraction as well as EDX measurements. The crystal structure was refined on the basis of single crystal data. The new phase, which represents a new structure type containing trans zigzag B{sub 4} fragments as well as isolated boron atoms crystallizes in the orthorhombic space group Pbam (Nr. 55) with the lattice parameters a=8.620(1) A, b=14.995(2) A and c=3.234(1) A. First-principles density functional theory calculations using the Vienna ab-initio simulation package (VASP) were performed on an appropriate structural model (using a supercell approach) and the experimental crystallographic data could be reproduced accurately. Based on this model, the density of states and crystal orbital Hamilton population (for bonding analysis) were calculated, using the linear muffin-tin orbital atomic sphere approximation (LMTO-ASA) method. According to these calculations, this metal-rich compound should be metallic, as expected. Furthermore, very strong boron-boron interactions are observed in the trans zigzag B{sub 4} fragment, which induce a clear differentiation of two types of metal-boron contacts with different strength. The observed three-dimensional metal-metal interaction is in good agreement with the predicted metallic behavior. - graphical abstract: The structure of Ti{sub 1.68(2)}Rh{sub 2.38(6)}Ir{sub 1.94(4)} B{sub 3}, a new structure type containing planar trans zigzag B{sub 4} units, is another example which illustrates the tendency of metal-rich borides to form B-B bonds with increasing boron content. Beside the B{sub 4} fragment it exhibits one-dimensional chains of titanium atoms and hold one-dimensional strings of face-sharing empty tetrahedral and square pyramidal clusters (see figure). Highlights

  7. Classical Electron Model with QED Corrections

    OpenAIRE

    Lenk, Ron

    2010-01-01

    In this article we build a metric for a classical general relativistic electron model with QED corrections. We calculate the stress-energy tensor for the radiative corrections to the Coulomb potential in both the near-field and far-field approximations. We solve the three field equations in both cases by using a perturbative expansion to first order in alpha (the fine-structure constant) while insisting that the usual (+, +, -, -) structure of the stress-energy tensor is maintained. The resul...

  8. Mass corrections to Green functions in instanton vacuum model

    International Nuclear Information System (INIS)

    Esaibegyan, S.V.; Tamaryan, S.N.

    1987-01-01

    The first nonvanishing mass corrections to the effective Green functions are calculated in the model of instanton-based vacuum consisting of a superposition of instanton-antiinstanton fluctuations. The meson current correlators are calculated with account of these corrections; the mass spectrum of pseudoscalar octet as well as the value of the kaon axial constant are found. 7 refs

  9. The role of screening corrections in high energy photoproduction

    International Nuclear Information System (INIS)

    Gotsman, E.; Maor, U.

    1994-07-01

    The role of screening corrections, calculated using the eikonal model, is discussed in the context of soft photoproduction. A comprehensive calculation is presented considering the total, elastic and diffractive cross sections jointly. The differences between our results and those obtained from the supercritical Pomeron-Reggeon model with no unitary corrections is examined. (author). 16 refs, 2 figs, 1 tab

  10. First-principles calculation of the structural and elastic properties of ternary metal nitrides TaxMo1-xN and TaxW1-xN

    Science.gov (United States)

    Bouamama, Kh.; Djemia, P.; Benhamida, M.

    2015-09-01

    First-principles pseudo-potentials calculations of the mixing enthalpy, of the lattice constants a0 and of the single-crystal elastic constants cij for ternary metal nitrides TaxMe1-xN (Me=Mo or W) alloys considering the cubic B1-rocksalt structure is carried out. For disordered ternary alloys, we employ the virtual crystal approximation VCA in which the alloy pseudopotentials are constructed within a first-principles VCA scheme. The supercell method SC is also used for ordered structures in order to evaluate clustering effects. We find that the mixing enthalpy still remains negative for TaxMe1-xN alloys in the whole composition range which implies these cubic TaxMo1-xN and TaxW1-xN ordered solid solutions are stable. We investigate the effect of Mo and W alloying on the trend of the mechanical properties of TaN. The effective shear elastic constant c44, the Cauchy pressure (c12-c44), and the shear to bulk modulus G/B ratio are used to discuss, respectively, the mechanical stability of the ternary structure and the brittle/ductile behavior in reference to TaN, MeN alloys. We determine the onset transition from the unstable structure to the stable one B1-rocksalt from the elastic stability criteria when alloying MeN with Ta. In a second stage, in the frame of anisotropic elasticity, we estimate by one homogenization method the averaged constants of the polycrystalline TaxMe1-xN alloys considering the special case of an isotropic medium with no crystallographic texture.

  11. Heisenberg coupling constant predicted for molecular magnets with pairwise spin-contamination correction

    Energy Technology Data Exchange (ETDEWEB)

    Masunov, Artëm E., E-mail: amasunov@ucf.edu [NanoScience Technology Center, Department of Chemistry, and Department of Physics, University of Central Florida, Orlando, FL 32826 (United States); Photochemistry Center RAS, ul. Novatorov 7a, Moscow 119421 (Russian Federation); Gangopadhyay, Shruba [Department of Physics, University of California, Davis, CA 95616 (United States); IBM Almaden Research Center, 650 Harry Road, San Jose, CA 95120 (United States)

    2015-12-15

    New method to eliminate the spin-contamination in broken symmetry density functional theory (BS DFT) calculations is introduced. Unlike conventional spin-purification correction, this method is based on canonical Natural Orbitals (NO) for each high/low spin coupled electron pair. We derive an expression to extract the energy of the pure singlet state given in terms of energy of BS DFT solution, the occupation number of the bonding NO, and the energy of the higher spin state built on these bonding and antibonding NOs (not self-consistent Kohn–Sham orbitals of the high spin state). Compared to the other spin-contamination correction schemes, spin-correction is applied to each correlated electron pair individually. We investigate two binuclear Mn(IV) molecular magnets using this pairwise correction. While one of the molecules is described by magnetic orbitals strongly localized on the metal centers, and spin gap is accurately predicted by Noodleman and Yamaguchi schemes, for the other one the gap is predicted poorly by these schemes due to strong delocalization of the magnetic orbitals onto the ligands. We show our new correction to yield more accurate results in both cases. - Highlights: • Magnetic orbitails obtained for high and low spin states are not related. • Spin-purification correction becomes inaccurate for delocalized magnetic orbitals. • We use the natural orbitals of the broken symmetry state to build high spin state. • This new correction is made separately for each electron pair. • Our spin-purification correction is more accurate for delocalised magnetic orbitals.

  12. Passive correction of persistent current multipoles in superconducting accelerator dipoles

    International Nuclear Information System (INIS)

    Fisk, H.E.; Hanft, R.A.; Kuchnir, M.; McInturff, A.D.

    1986-07-01

    Correction of the magnetization sextupole and decapole fields with strips of superconductor placed just inside the coil winding is discussed. Calculations have been carried out for such a scheme, and tests have been conducted on a 4 cm aperture magnet. The calculated sextupole correction at the injection excitation of 330 A, 5% of full field, was expected to be 77% effective, while the measured correction is 83%, thus suggesting the scheme may be useful for future accelerators such as SSC and LHC

  13. Publisher Correction: Predicting unpredictability

    Science.gov (United States)

    Davis, Steven J.

    2018-06-01

    In this News & Views article originally published, the wrong graph was used for panel b of Fig. 1, and the numbers on the y axes of panels a and c were incorrect; the original and corrected Fig. 1 is shown below. This has now been corrected in all versions of the News & Views.

  14. Radiative corrections to neutrino deep inelastic scattering revisited

    International Nuclear Information System (INIS)

    Arbuzov, Andrej B.; Bardin, Dmitry Yu.; Kalinovskaya, Lidia V.

    2005-01-01

    Radiative corrections to neutrino deep inelastic scattering are revisited. One-loop electroweak corrections are re-calculated within the automatic SANC system. Terms with mass singularities are treated including higher order leading logarithmic corrections. Scheme dependence of corrections due to weak interactions is investigated. The results are implemented into the data analysis of the NOMAD experiment. The present theoretical accuracy in description of the process is discussed

  15. The calculation of surface free energy based on embedded atom method for solid nickel

    International Nuclear Information System (INIS)

    Luo Wenhua; Hu Wangyu; Su Kalin; Liu Fusheng

    2013-01-01

    Highlights: ► A new solution for accurate prediction of surface free energy based on embedded atom method was proposed. ► The temperature dependent anisotropic surface energy of solid nickel was obtained. ► In isotropic environment, the approach does not change most predictions of bulk material properties. - Abstract: Accurate prediction of surface free energy of crystalline metals is a challenging task. The theory calculations based on embedded atom method potentials often underestimate surface free energy of metals. With an analytical charge density correction to the argument of the embedding energy of embedded atom method, an approach to improve the prediction for surface free energy is presented. This approach is applied to calculate the temperature dependent anisotropic surface energy of bulk nickel and surface energies of nickel nanoparticles, and the obtained results are in good agreement with available experimental data.

  16. [F-18]2-fluoro-2-deoxyglucose (FDG) positron emission tomography after limb salvage surgery: post-surgical appearance, attenuation correction and local complications

    Energy Technology Data Exchange (ETDEWEB)

    Gelfand, Michael J.; Sharp, Susan E. [Cincinnati Children' s Hospital Medical Center, Department of Radiology, Nuclear Medicine Division, Cincinnati, OH (United States)

    2015-08-15

    Metal endoprostheses and internal fixation devices cause significant artifacts on CT after limb salvage surgery; positron emission tomography (PET) images should be evaluated for artifacts. (1) To describe [F-18]2-fluoro-2-deoxyglucose (FDG) PET uptake patterns after limb salvage surgery. (2) To determine whether metal endoprostheses and fixation hardware cause significant artifacts on CT attenuation-corrected PET that interfere with diagnostic use of PET/CT after limb salvage surgery. We reviewed 92 studies from 18 patients ages 5-21 years. Diagnoses were osteogenic sarcoma in 14, Ewing sarcoma in 3, and malignant peripheral nerve sheath tumor originating in bone in 1. Nine patients had distal femur/knee endoprostheses, five had lower-extremity bone allografts secured by large metal plates and four had upper-extremity limb salvage procedures. Maximum standardized uptake value was calculated at lower-extremity soft-tissue-endoprosthesis interfaces. In 15 patients with PET/CT imaging, the first PET/CT scan after limb salvage surgery was reviewed for metal artifacts on CT images and for artifacts at locations on PET corresponding to the CT metal artifacts. Increased FDG uptake was consistently present at soft-tissue interfaces with endoprostheses, allografts and internal fixation devices, with little or no FDG uptake at cemented endoprosthesis-bone interfaces. Maximum standardized uptake value at margins of femur/knee endoprostheses ranged from 1.4 to 5.7. In four patients with distal femur/knee endoprostheses, minimal artifact was noted on attenuation-corrected PET images, but image interpretation was not affected. In the other 11 patients who had CT attenuation correction, we detected no artifacts caused by the attenuation correction. CT attenuation correction did not cause artifacts that affected interpretation of attenuation-corrected PET images. (orig.)

  17. [F-18]2-fluoro-2-deoxyglucose (FDG) positron emission tomography after limb salvage surgery: post-surgical appearance, attenuation correction and local complications

    International Nuclear Information System (INIS)

    Gelfand, Michael J.; Sharp, Susan E.

    2015-01-01

    Metal endoprostheses and internal fixation devices cause significant artifacts on CT after limb salvage surgery; positron emission tomography (PET) images should be evaluated for artifacts. (1) To describe [F-18]2-fluoro-2-deoxyglucose (FDG) PET uptake patterns after limb salvage surgery. (2) To determine whether metal endoprostheses and fixation hardware cause significant artifacts on CT attenuation-corrected PET that interfere with diagnostic use of PET/CT after limb salvage surgery. We reviewed 92 studies from 18 patients ages 5-21 years. Diagnoses were osteogenic sarcoma in 14, Ewing sarcoma in 3, and malignant peripheral nerve sheath tumor originating in bone in 1. Nine patients had distal femur/knee endoprostheses, five had lower-extremity bone allografts secured by large metal plates and four had upper-extremity limb salvage procedures. Maximum standardized uptake value was calculated at lower-extremity soft-tissue-endoprosthesis interfaces. In 15 patients with PET/CT imaging, the first PET/CT scan after limb salvage surgery was reviewed for metal artifacts on CT images and for artifacts at locations on PET corresponding to the CT metal artifacts. Increased FDG uptake was consistently present at soft-tissue interfaces with endoprostheses, allografts and internal fixation devices, with little or no FDG uptake at cemented endoprosthesis-bone interfaces. Maximum standardized uptake value at margins of femur/knee endoprostheses ranged from 1.4 to 5.7. In four patients with distal femur/knee endoprostheses, minimal artifact was noted on attenuation-corrected PET images, but image interpretation was not affected. In the other 11 patients who had CT attenuation correction, we detected no artifacts caused by the attenuation correction. CT attenuation correction did not cause artifacts that affected interpretation of attenuation-corrected PET images. (orig.)

  18. PREFACE: Half Metallic Ferromagnets

    Science.gov (United States)

    Dowben, Peter

    2007-08-01

    surface and interface reconstructions. Thus spin injection, i.e. the spin polarization of the current through the interface, may be effectively reduced to very low values, although the non-equilibrium spin polarization of the electron density can have very high values in select devices. Underlying these issues is the need to consider the definition of polarization: not all polarizations are equal. Polarization depends on the measurement. We do not always measure a polarization that follows the usual definition of spin polarization, and in many cases, it is not exactly clear what polarization has been measured. For example, there are corrections for the Fermi velocity ν↓,↑ and spin relaxation τ↓,↑: equation 1 where n = 1 applies to the ballistic regime and n = 2 applies to the diffuse regime [3]. Neglecting interfaces and other complications, the diffuse regime (n = 2) should be the spin polarization of the bulk conductivity while ballistic regime (n = 1) is the polarization of the tunnel current and, in principle, Andreev reflection. As a result, suitable spin dependent Fermi velocity corrections might overcome an otherwise lackluster polarization for some device structures. Even measurements of polarization that are Fermi velocity independent (n = 0) may still depend on the wave vector and details of the interface band structure: as in the case of spin polarized photoemission and inverse photoemission. This special issue cannot possibly give due justice to all the various aspects of the physics of half metallic systems. By including both advocates and critics of half metallic ferromagnetism, the special issue should provide at least a taste of the controversies and challenges that exist in the study of half metallic ferromagnets. It may be that 'nature abhors half-metallicity' [2], and that relatively minor structural and thermal perturbations have a disproportionally strong effect on the density of states at the Fermi level, but in spite of much study half

  19. Theory of defect interactions in metals

    International Nuclear Information System (INIS)

    Thetford, Roger.

    1989-09-01

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

  20. Relativistic corrections to fine structure of positronium

    International Nuclear Information System (INIS)

    Martynenko, A.P.; Faustov, R.N.

    1997-01-01

    On the basis of the quasipotential method, we have calculated the relativistic corrections in the positronium fine structure intervals 2 3 S 1 -2 3 P J . The contributions of order of mα 6 for the positronium S-levels were obtained from the one-photon, two-photon interactions and the second-order perturbation theory. We have obtained also the contribution of the two-photon annihilation diagrams to the interaction operator of the P-wave positronium. The corrections of order of α 5 R ∞ and α 5 1nαR ∞ to the P-wave energy levels of positronium were calculated