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.

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

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

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).

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.

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

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

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.

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

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

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)

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

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

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)

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)

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.

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

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

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

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.

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

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

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

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....

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...

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 ...

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.

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.

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....

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.

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

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

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.)

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)

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)

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).

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)

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)

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%).

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.

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

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

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.

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

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)

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.

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

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.)

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.

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

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.

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.

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

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.

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

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

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)

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.

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.

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

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)

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.

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.

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.

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.

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%....

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

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.

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)

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

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.

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.

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

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.

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)

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...

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

Science.gov (United States)

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

2018-05-01

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

Metal-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.

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...

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)

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.

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)

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

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.

Evaluation of normalized metal artifact reduction (NMAR) in kVCT using MVCT prior images for radiotherapy treatment planning

International Nuclear Information System (INIS)

Paudel, M. R.; Mackenzie, M.; Rathee, S.; Fallone, B. G.

2013-01-01

Purpose: To evaluate the metal artifacts in kilovoltage computed tomography (kVCT) images that are corrected using a normalized metal artifact reduction (NMAR) method with megavoltage CT (MVCT) prior images.Methods: Tissue characterization phantoms containing bilateral steel inserts are used in all experiments. Two MVCT images, one without any metal artifact corrections and the other corrected using a modified iterative maximum likelihood polychromatic algorithm for CT (IMPACT) are translated to pseudo-kVCT images. These are then used as prior images without tissue classification in an NMAR technique for correcting the experimental kVCT image. The IMPACT method in MVCT included an additional model for the pair/triplet production process and the energy dependent response of the MVCT detectors. An experimental kVCT image, without the metal inserts and reconstructed using the filtered back projection (FBP) method, is artificially patched with the known steel inserts to get a reference image. The regular NMAR image containing the steel inserts that uses tissue classified kVCT prior and the NMAR images reconstructed using MVCT priors are compared with the reference image for metal artifact reduction. The Eclipse treatment planning system is used to calculate radiotherapy dose distributions on the corrected images and on the reference image using the Anisotropic Analytical Algorithm with 6 MV parallel opposed 5 × 10 cm 2 fields passing through the bilateral steel inserts, and the results are compared. Gafchromic film is used to measure the actual dose delivered in a plane perpendicular to the beams at the isocenter.Results: The streaking and shading in the NMAR image using tissue classifications are significantly reduced. However, the structures, including metal, are deformed. Some uniform regions appear to have eroded from one side. There is a large variation of attenuation values inside the metal inserts. Similar results are seen in commercially corrected image. Use

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)

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.

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

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)

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

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.

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...

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.

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.

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

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

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)

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.

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

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.

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.

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

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.

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.

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

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...

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.)

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.)

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.

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

Ranges of ions in metals for use in particle treatment planning

International Nuclear Information System (INIS)

Jaekel, Oliver

2006-01-01

In proton and ion radiotherapy, the range of particles is calculated from x-ray computed tomography (CT) numbers. Due to the strong absorption of x-rays in a metal and a cut-off for large Hounsfield units (HU) in the software of most CT-scanners, a range calculation in metals cannot be based on the measured HU. This is of special importance when metal implants such as gold fillings or hip prostheses are close to the treatment volume. In order to overcome this problem in treatment planning for heavy charged particles, the correct ranges of ions in the metal relative to water have to be assigned in the CT data. Measurements and calculations of carbon ion ranges in various metals are presented that can be used in treatment planning to allow for a more accurate range calculation of carbon ion beams in titanium, steel, tungsten and gold. The suggested values for the relative water-equivalent range and their uncertainties are 3.13 (±3%) for titanium, 5.59 (±3%) for stainless steel and 10.25 (±4%) for gold. (note)

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

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).

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.

Self-consistent density functional calculation of the image potential at a metal surface

International Nuclear Information System (INIS)

Jung, J; Alvarellos, J E; Chacon, E; GarcIa-Gonzalez, P

2007-01-01

It is well known that the exchange-correlation (XC) potential at a metal surface has an image-like asymptotic behaviour given by -1/4(z-z 0 ), where z is the coordinate perpendicular to the surface. Using a suitable fully non-local functional prescription, we evaluate self-consistently the XC potential with the correct image behaviour for simple jellium surfaces in the range of metallic densities. This allows a proper comparison between the corresponding image-plane position, z 0 , and other related quantities such as the centroid of an induced charge by an external perturbation. As a by-product, we assess the routinely used local density approximation when evaluating electron density profiles, work functions, and surface energies by focusing on the XC effects included in the fully non-local description

Self-consistent density functional calculation of the image potential at a metal surface

Energy Technology Data Exchange (ETDEWEB)

Jung, J [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain); Alvarellos, J E [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain); Chacon, E [Instituto de Ciencias de Materiales de Madrid, Consejo Superior de Investigaciones CientIficas, E-28049 Madrid (Spain); GarcIa-Gonzalez, P [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain)

2007-07-04

It is well known that the exchange-correlation (XC) potential at a metal surface has an image-like asymptotic behaviour given by -1/4(z-z{sub 0}), where z is the coordinate perpendicular to the surface. Using a suitable fully non-local functional prescription, we evaluate self-consistently the XC potential with the correct image behaviour for simple jellium surfaces in the range of metallic densities. This allows a proper comparison between the corresponding image-plane position, z{sub 0}, and other related quantities such as the centroid of an induced charge by an external perturbation. As a by-product, we assess the routinely used local density approximation when evaluating electron density profiles, work functions, and surface energies by focusing on the XC effects included in the fully non-local description.

Hydrogen and dihydrogen bonding of transition metal hydrides

Science.gov (United States)

Jacobsen, Heiko

2008-04-01

Intermolecular interactions between a prototypical transition metal hydride WH(CO) 2NO(PH 3) 2 and a small proton donor H 2O have been studied using DFT methodology. The hydride, nitrosyl and carbonyl ligand have been considered as site of protonation. Further, DFT-D calculations in which empirical corrections for the dispersion energy are included, have been carried out. A variety of pure and hybrid density functionals (BP86, PW91, PBE, BLYP, OLYP, B3LYP, B1PW91, PBE0, X3LYP) have been considered, and our calculations indicate the PBE functional and its hybrid variation are well suited for the calculation of transition metal hydride hydrogen and dihydrogen bonding. Dispersive interactions make up for a sizeable portion of the intermolecular interaction, and amount to 20-30% of the bond energy and to 30-40% of the bond enthalpy. An energy decomposition analysis reveals that the H⋯H bond of transition metal hydrides contains both covalent and electrostatic contributions.

Hydrogen and dihydrogen bonding of transition metal hydrides

International Nuclear Information System (INIS)

Jacobsen, Heiko

2008-01-01

Intermolecular interactions between a prototypical transition metal hydride WH(CO) 2 NO(PH 3 ) 2 and a small proton donor H 2 O have been studied using DFT methodology. The hydride, nitrosyl and carbonyl ligand have been considered as site of protonation. Further, DFT-D calculations in which empirical corrections for the dispersion energy are included, have been carried out. A variety of pure and hybrid density functionals (BP86, PW91, PBE, BLYP, OLYP, B3LYP, B1PW91, PBE0, X3LYP) have been considered, and our calculations indicate the PBE functional and its hybrid variation are well suited for the calculation of transition metal hydride hydrogen and dihydrogen bonding. Dispersive interactions make up for a sizeable portion of the intermolecular interaction, and amount to 20-30% of the bond energy and to 30-40% of the bond enthalpy. An energy decomposition analysis reveals that the H...H bond of transition metal hydrides contains both covalent and electrostatic contributions

NOTE: Ranges of ions in metals for use in particle treatment planning

Science.gov (United States)

Jäkel, Oliver

2006-05-01

In proton and ion radiotherapy, the range of particles is calculated from x-ray computed tomography (CT) numbers. Due to the strong absorption of x-rays in a metal and a cut-off for large Hounsfield units (HU) in the software of most CT-scanners, a range calculation in metals cannot be based on the measured HU. This is of special importance when metal implants such as gold fillings or hip prostheses are close to the treatment volume. In order to overcome this problem in treatment planning for heavy charged particles, the correct ranges of ions in the metal relative to water have to be assigned in the CT data. Measurements and calculations of carbon ion ranges in various metals are presented that can be used in treatment planning to allow for a more accurate range calculation of carbon ion beams in titanium, steel, tungsten and gold. The suggested values for the relative water-equivalent range and their uncertainties are 3.13 (±3%) for titanium, 5.59 (±3%) for stainless steel and 10.25 (±4%) for gold.

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.

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

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

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%.

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

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.

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.

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)

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.

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.

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.

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

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.

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.)

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...

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.

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

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

First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

Energy Technology Data Exchange (ETDEWEB)

Mann, Gregory W., E-mail: gmann@berkeley.edu [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Mesosphere, Inc., San Francisco, California 94105 (United States); Lee, Kyuho, E-mail: kyuholee@lbl.gov [Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720 (United States); Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Synopsys, Inc., Mountain View, California 94043 (United States); Cococcioni, Matteo, E-mail: matteo.cococcioni@epfl.ch [Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, Lausanne (Switzerland); Smit, Berend, E-mail: Berend-Smit@berkeley.edu [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720 (United States); Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, Valais Ecole Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, CH-1951 Sion (Switzerland); Neaton, Jeffrey B., E-mail: jbneaton@lbl.gov [Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Department of Physics, University of California, Berkeley, California 94720 (United States); Kavli Energy NanoSciences Institute at Berkeley, Berkeley, California 94720 (United States)

2016-05-07

We apply first-principles approaches with Hubbard U corrections for calculation of small molecule binding energetics to open-shell transition metal atoms in metal-organic frameworks (MOFs). Using density functional theory with van der Waals dispersion-corrected functionals, we determine Hubbard U values ab initio through an established linear response procedure for M-MOF-74, for a number of different metal centers (M = Ti, V, Cr, Mn, Fe, Co, Ni, and Cu). While our ab initio U values differ from those used in previous work, we show that they result in lattice parameters and electronic contributions to CO{sub 2}-MOF binding energies that lead to excellent agreement with experiments and previous results, yielding lattice parameters within 3%. In addition, U-dependent calculations for an example system, Co-MOF-74, suggest that the CO{sub 2} binding energy grows monotonically with the value of Hubbard U, with the binding energy shifting 4 kJ/mol (or 0.041 eV) over the range of U = 0-5.4 eV. These results provide insight into an approximate but computationally efficient means for calculation of small molecule binding energies to open-shell transition metal atoms in MOFs and suggest that the approach can be predictive with good accuracy, independent of the cations used and the availability of experimental data.

First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

International Nuclear Information System (INIS)

Mann, Gregory W.; Lee, Kyuho; Cococcioni, Matteo; Smit, Berend; Neaton, Jeffrey B.

2016-01-01

We apply first-principles approaches with Hubbard U corrections for calculation of small molecule binding energetics to open-shell transition metal atoms in metal-organic frameworks (MOFs). Using density functional theory with van der Waals dispersion-corrected functionals, we determine Hubbard U values ab initio through an established linear response procedure for M-MOF-74, for a number of different metal centers (M = Ti, V, Cr, Mn, Fe, Co, Ni, and Cu). While our ab initio U values differ from those used in previous work, we show that they result in lattice parameters and electronic contributions to CO 2 -MOF binding energies that lead to excellent agreement with experiments and previous results, yielding lattice parameters within 3%. In addition, U-dependent calculations for an example system, Co-MOF-74, suggest that the CO 2 binding energy grows monotonically with the value of Hubbard U, with the binding energy shifting 4 kJ/mol (or 0.041 eV) over the range of U = 0-5.4 eV. These results provide insight into an approximate but computationally efficient means for calculation of small molecule binding energies to open-shell transition metal atoms in MOFs and suggest that the approach can be predictive with good accuracy, independent of the cations used and the availability of experimental data.

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

Hydrogen and dihydrogen bonding of transition metal hydrides

Energy Technology Data Exchange (ETDEWEB)

Jacobsen, Heiko [KemKom, Libellenweg 2, 25917 Leck, Nordfriesland (Germany)], E-mail: jacobsen@kemkom.com

2008-04-03

Intermolecular interactions between a prototypical transition metal hydride WH(CO){sub 2}NO(PH{sub 3}){sub 2} and a small proton donor H{sub 2}O have been studied using DFT methodology. The hydride, nitrosyl and carbonyl ligand have been considered as site of protonation. Further, DFT-D calculations in which empirical corrections for the dispersion energy are included, have been carried out. A variety of pure and hybrid density functionals (BP86, PW91, PBE, BLYP, OLYP, B3LYP, B1PW91, PBE0, X3LYP) have been considered, and our calculations indicate the PBE functional and its hybrid variation are well suited for the calculation of transition metal hydride hydrogen and dihydrogen bonding. Dispersive interactions make up for a sizeable portion of the intermolecular interaction, and amount to 20-30% of the bond energy and to 30-40% of the bond enthalpy. An energy decomposition analysis reveals that the H...H bond of transition metal hydrides contains both covalent and electrostatic contributions.

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)

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.)

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)

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...

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

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

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.

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)

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

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

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)

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

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)

Calculations of the electronic density of states and conductivity consistent with the generalized optical theorem

International Nuclear Information System (INIS)

Oosten, A.B. van; Geertsma, W.

1985-01-01

In order to study density of states (DOS) effects on the resistivity of liquid metals and alloys we derive a set of integral equations for these quantities so that this set satisfies the generalized optical theorem. The DOS is calculated up to second order in the scattering potential using renormalized propagators. The theory is applicable to weak scattering systems, for example, alkali and alkaline earth metals and, for example, to Li-Pb alloys for compositions where the mean free path is much larger that the average interatomic distance. From our numerical results we conclude that the Ziman equation for the resistivity should be multiplied by g 2 =N 2 (Esub(F))/N 2 sub(O)(Esub(F)) where N(Esub(F)) is the DOS at the Fermi level as calculated in our model and Nsub(O)(Esub(F)) is the free electron DOS. This solves the long standing problem of whether or not one should correct the Ziman equation by an effective mass correction. Our model is only valid for alloys consisting of atoms with a small difference in electronegativity. This is clearly shown in the results for the liquid Li-Pb system. Some of the existing resistivity theories for weak and intermediate scattering are examined in the light of our calculations. (author)

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)

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

Energy level alignment and electron transport through metal/organic contacts. From interfaces to molecular electronics

Energy Technology Data Exchange (ETDEWEB)

Abad, Enrique

2013-07-01

A new calculational approach to describing metal/organic interfaces. A valuable step towards a better understanding of molecular electronics. Nominated as an outstanding contribution by the Autonomous University of Madrid. In recent years, ever more electronic devices have started to exploit the advantages of organic semiconductors. The work reported in this thesis focuses on analyzing theoretically the energy level alignment of different metal/organic interfaces, necessary to tailor devices with good performance. Traditional methods based on density functional theory (DFT), are not appropriate for analyzing them because they underestimate the organic energy gap and fail to correctly describe the van der Waals forces. Since the size of these systems prohibits the use of more accurate methods, corrections to those DFT drawbacks are desirable. In this work a combination of a standard DFT calculation with the inclusion of the charging energy (U) of the molecule, calculated from first principles, is presented. Regarding the dispersion forces, incorrect long range interaction is substituted by a van der Waals potential. With these corrections, the C60, benzene, pentacene, TTF and TCNQ/Au(111) interfaces are analyzed, both for single molecules and for a monolayer. The results validate the induced density of interface states model.

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

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)

Poster — Thur Eve — 11: Validation of the orthopedic metallic artifact reduction tool for CT simulations at the Ottawa Hospital Cancer Centre

International Nuclear Information System (INIS)

Sutherland, J; Foottit, C

2014-01-01

Metallic implants in patients can produce image artifacts in kilovoltage CT simulation images which can introduce noise and inaccuracies in CT number, affecting anatomical segmentation and dose distributions. The commercial orthopedic metal artifact reduction algorithm (O-MAR) (Philips Healthcare System) was recently made available on CT simulation scanners at our institution. This study validated the clinical use of O-MAR by investigating its effects on CT number and dose distributions. O-MAR corrected and uncorrected images were acquired with a Philips Brilliance Big Bore CT simulator of a cylindrical solid water phantom that contained various plugs (including metal) of known density. CT number accuracy was investigated by determining the mean and standard deviation in regions of interest (ROI) within each plug for uncorrected and O-MAR corrected images and comparing with no-metal image values. Dose distributions were calculated using the Monaco treatment planning system. Seven open fields were equally spaced about the phantom around a ROI near the center of the phantom. These were compared to a “correct” dose distribution calculated by overriding electron densities a no-metal phantom image to produce an image containing metal but no artifacts. An overall improvement in CT number and dose distribution accuracy was achieved by applying the O-MAR correction. Mean CT numbers and standard deviations were found to be generally improved. Exceptions included lung equivalent media, which is consistent with vendor specified contraindications. Dose profiles were found to vary by ±4% between uncorrected or O-MAR corrected images with O-MAR producing doses closer to ground truth

Poster — Thur Eve — 11: Validation of the orthopedic metallic artifact reduction tool for CT simulations at the Ottawa Hospital Cancer Centre

Energy Technology Data Exchange (ETDEWEB)

Sutherland, J; Foottit, C [The Ottawa Hospital Cancer Centre (Canada)

2014-08-15

Metallic implants in patients can produce image artifacts in kilovoltage CT simulation images which can introduce noise and inaccuracies in CT number, affecting anatomical segmentation and dose distributions. The commercial orthopedic metal artifact reduction algorithm (O-MAR) (Philips Healthcare System) was recently made available on CT simulation scanners at our institution. This study validated the clinical use of O-MAR by investigating its effects on CT number and dose distributions. O-MAR corrected and uncorrected images were acquired with a Philips Brilliance Big Bore CT simulator of a cylindrical solid water phantom that contained various plugs (including metal) of known density. CT number accuracy was investigated by determining the mean and standard deviation in regions of interest (ROI) within each plug for uncorrected and O-MAR corrected images and comparing with no-metal image values. Dose distributions were calculated using the Monaco treatment planning system. Seven open fields were equally spaced about the phantom around a ROI near the center of the phantom. These were compared to a “correct” dose distribution calculated by overriding electron densities a no-metal phantom image to produce an image containing metal but no artifacts. An overall improvement in CT number and dose distribution accuracy was achieved by applying the O-MAR correction. Mean CT numbers and standard deviations were found to be generally improved. Exceptions included lung equivalent media, which is consistent with vendor specified contraindications. Dose profiles were found to vary by ±4% between uncorrected or O-MAR corrected images with O-MAR producing doses closer to ground truth.

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

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

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.

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.

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

Validation of models for the analysis of the transient behavior of metallic fast reactor fuel

International Nuclear Information System (INIS)

Kramer, J.M.; Hughes, T.H.; Gruber, E.E.

1989-01-01

The Integral Fast Reactor (IFR) concept being developed at Argonne National Laboratory has prompted a renewed interest in U-Pu-Zr metal alloys as a fuel for sodium-cooled fast reactors. Part of the attractiveness of the IFR concept is the improvement in reactor safety margins through inherent features of a metal-fueled LMR core. In order to demonstrate these safety margins it is necessary to have computer codes available to analyze the detailed response of metallic fuel to a wide range of accident initiators. Two of the codes that play a key role in assessing this response are the STARS fission gas behavior code and the FPIN2 fuel pin mechanics code. Verification and validation are two important components in the development of models and computer codes. Verification demonstrates through comparison of calculations with analytical solutions that the methodology and algorithms correctly solve the equations that govern the phenomena being modeled. Validation, on the other hand, demonstrates through comparison with data that the phenomena are being modeled correctly. Both components are necessary in order to have the confidence to extrapolate the calculations to reactor accident conditions. This paper presents the results of recent progress in the validation of models for the analysis of the behavior of metallic fast reactor fuel. 9 refs., 7 figs

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

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.

Three-dimensional models of metal-poor stars

International Nuclear Information System (INIS)

Collet, R

2008-01-01

I present here the main results of recent realistic, three-dimensional (3D), hydrodynamical simulations of convection at the surface of metal-poor red giant stars. I discuss the application of these convection simulations as time-dependent, 3D, hydrodynamical model atmospheres to spectral line formation calculations and abundance analyses. The impact of 3D models on derived elemental abundances is investigated by means of a differential comparison of the line strengths predicted in 3D under the assumption of local thermodynamic equilibrium (LTE) with the results of analogous line formation calculations performed with classical, 1D, hydrostatic model atmospheres. The low surface temperatures encountered in the upper photospheric layers of 3D model atmospheres of very metal-poor stars cause spectral lines of neutral metals and molecules to appear stronger in 3D than in 1D calculations. Hence, 3D elemental abundances derived from such lines are significantly lower than estimated by analyses with 1D models. In particular, differential 3D-1D LTE abundances for C, N and O derived from CH, NH and OH lines are found to be in the range -0.5 to - 1 dex. Large negative differential 3D-1D corrections to the Fe abundance are also computed for weak low-excitation Fe i lines. The application of metal-poor 3D models to the spectroscopic analysis of extremely iron-poor halo stars is discussed.

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.

[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.)

[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.)

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.

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.

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)

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).

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.

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)

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)

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

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.

Development of hybrid core calculation system using 2-D full-core heterogeneous transport calculation and 3-D advanced nodal calculation

International Nuclear Information System (INIS)

Sugimura, Naoki; Mori, Masaaki; Hijiya, Masayuki; Ushio, Tadashi; Arakawa, Yasushi

2004-01-01

This paper presents the Hybrid Core Calculation System which is a very rigorous but a practical calculation system applicable to best estimate core design calculations taking advantage of the recent remarkable progress of computers. The basic idea of this system is to generate the correction factors for assembly homogenized cross sections, discontinuity factors, etc. by comparing the CASMO-4 and SIMULATE-3 2-D core calculation results under the consistent calculation condition and then apply them for SIMULATE-3 3-D calculation. The CASMO-4 2-D heterogeneous core calculation is performed for each depletion step with the core conditions previously determined by ordinary SIMULATE-3 core calculation to avoid time consuming iterative calculations searching for the critical boron concentrations while treating the thermal hydraulic feedback. The final SIMULATE-3 3-D calculation using the correction factors is performed with iterative calculations searching for the critical boron concentrations while treating the thermal hydraulic feedback. (author)

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.

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

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)

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.

Optical rotation calculated with time-dependent density functional theory: the OR45 benchmark.

Science.gov (United States)

Srebro, Monika; Govind, Niranjan; de Jong, Wibe A; Autschbach, Jochen

2011-10-13

Time-dependent density functional theory (TDDFT) computations are performed for 42 organic molecules and three transition metal complexes, with experimental molar optical rotations ranging from 2 to 2 × 10(4) deg cm(2) dmol(-1). The performances of the global hybrid functionals B3LYP, PBE0, and BHLYP, and of the range-separated functionals CAM-B3LYP and LC-PBE0 (the latter being fully long-range corrected), are investigated. The performance of different basis sets is studied. When compared to liquid-phase experimental data, the range-separated functionals do, on average, not perform better than B3LYP and PBE0. Median relative deviations between calculations and experiment range from 25 to 29%. A basis set recently proposed for optical rotation calculations (LPol-ds) on average does not give improved results compared to aug-cc-pVDZ in TDDFT calculations with B3LYP. Individual cases are discussed in some detail, among them norbornenone for which the LC-PBE0 functional produced an optical rotation that is close to available data from coupled-cluster calculations, but significantly smaller in magnitude than the liquid-phase experimental value. Range-separated functionals and BHLYP perform well for helicenes and helicene derivatives. Metal complexes pose a challenge to first-principles calculations of optical rotation.

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)

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

Transition-metal interactions in aluminum-rich intermetallics

International Nuclear Information System (INIS)

Al-Lehyani, Ibrahim; Widom, Mike; Wang, Yang; Moghadam, Nassrin; Stocks, G. Malcolm; Moriarty, John A.

2001-01-01

The extension of the first-principles generalized pseudopotential theory (GPT) to transition-metal (TM) aluminides produces pair and many-body interactions that allow efficient calculations of total energies. In aluminum-rich systems treated at the pair-potential level, one practical limitation is a transition-metal overbinding that creates an unrealistic TM-TM attraction at short separations in the absence of balancing many-body contributions. Even with this limitation, the GPT pair potentials have been used effectively in total-energy calculations for Al-TM systems with TM atoms at separations greater than 4 Aa. An additional potential term may be added for systems with shorter TM atom separations, formally folding repulsive contributions of the three- and higher-body interactions into the pair potentials, resulting in structure-dependent TM-TM potentials. Towards this end, we have performed numerical ab initio total-energy calculations using the Vienna ab initio simulation package for an Al-Co-Ni compound in a particular quasicrystalline approximant structure. The results allow us to fit a short-ranged, many-body correction of the form a(r 0 /r) b to the GPT pair potentials for Co-Co, Co-Ni, and Ni-Ni interactions

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

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.

Geometrical properties of rough metallic surfaces and their implication in electromagnetic problems

International Nuclear Information System (INIS)

Hernandez, A.; Chicon, R.; Ortuno, M.; Abellan, J.

1987-01-01

We analyze the geometrical properties and their implications in the effective surface resistance and wall losses of rough metallic surfaces. The power spectrum and the autocorrelation function are calculated for a simple model that adequately represent the rough surface. The roughness parameters are obtained through average values of the roughness and its derivative. We calculate the density profile, directly related to the depth-dependent effective conductivity. The data from the profilometer are corrected to take into account the finite size of the tip. (author)

Parameters of Transportation of Tailings of Metals Lixiviating

Science.gov (United States)

Golik, Vladimir; Dmitrak, Yury

2017-11-01

The article shows that the change in the situation in the metals market with a steady increase in production volumes is intensified against the tendency of the transition of mining production from underground mining to underground mining for a certain group of ores. The possibility of a non-waste metals extraction from not only standard, but also from substandard raw materials, is currently provided only by technology with the lixiviating of metals from developing ores. The regular dependences of the magnitude of hydraulic resistances on the hydro-mixture velocity and its density are determined. The correct values of the experimental data convergence with the calculated values of these parameters are obtained. It is shown that the optimization of the transportation parameters of lixiviating tailings allows reducing the level of chemically dangerous pollution of the environment by leachate products. The direction of obtaining the ecological and technological effect from the use of simultaneously environmental and resource-saving technology for the extraction of the disclosed metals is indicated.

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.

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)

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.

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.

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.

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

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.

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...

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.

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)].

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%

Ab-initio calculation of EuO doped with 5% of (Ti, V, Cr and Fe): GGA and SIC approximation

Science.gov (United States)

Rouchdi, M.; Salmani, E.; Bekkioui, N.; Ez-Zahraouy, H.; Hassanain, N.; Benyoussef, A.; Mzerd, A.

2017-12-01

In this research, a simple theoretical method is proposed to investigate the electronic, magnetic and optical properties of Europium oxide (EuO) doped with 5% of (Ti, V, Cr and Fe). For a basic understanding of these properties, we employed Density-Functional Theory (DFT) based calculations with the Korringa-Kohn-Rostoker code (KKR) combined with the Coherent Potential Approximation (CPA). Also we investigated the half-metallic ferromagnetic behavior of EuO doped with 5% of (Ti, V, Cr and Fe) within the self-interaction-corrected Generalized Gradient Approximation (GGA-SIC). Our calculated results revealed that the Eu0.95TM0.05O is ferromagnetic with a high transition temperature. Moreover, the optical absorption spectra revealed that the half metallicity has been also predicted.

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

One loop electro-weak radiative corrections in the standard model

International Nuclear Information System (INIS)

Kalyniak, P.; Sundaresan, M.K.

1987-01-01

This paper reports on the effect of radiative corrections in the standard model. A sensitive test of the three gauge boson vertices is expected to come from the work in LEPII in which the reaction e + e - → W + W - can occur. Two calculations of radiative corrections to the reaction e + e - → W + W - exist at present. The results of the calculations although very similar disagree with one another as to the actual magnitude of the correction. Some of the reasons for the disagreement are understood. However, due to the reasons mentioned below, another look must be taken at these lengthy calculations to resolve the differences between the two previous calculations. This is what is being done in the present work. There are a number of reasons why we must take another look at the calculation of the radiative corrections. The previous calculations were carried out before the UA1, UA2 data on W and Z bosons were obtained. Experimental groups require a computer program which can readily calculate the radiative corrections ab initio for various experimental conditions. The normalization of sin 2 θ w in the previous calculations was done in a way which is not convenient for use in the experimental work. It would be desirable to have the analytical expressions for the corrections available so that the renormalization scheme dependence of the corrections could be studied

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

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.)

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)

An assessment of the CORCON-MOD3 code. Part 1: Thermal-hydraulic calculations

International Nuclear Information System (INIS)

Strizhov, V.; Kanukova, V.; Vinogradova, T.; Askenov, E.; Nikulshin, V.

1996-09-01

This report deals with the subject of CORCON-Mod3 code validation (thermal-hydraulic modeling capability only) based on MCCI (molten core concrete interaction) experiments conducted under different programs in the past decade. Thermal-hydraulic calculations (i.e., concrete ablation, melt temperature, melt energy, concrete temperature, and condensible and non-condensible gas generation) were performed with the code, and compared with the data from 15 experiments, conducted at different scales using both simulant (metallic and oxidic) and prototypic melt materials, using different concrete types, and with and without an overlying water pool. Sensitivity studies were performed in a few cases involving, for example, heat transfer from melt to concrete, condensed phase chemistry, etc. Further, special analysis was performed using the ACE L8 experimental data to illustrate the differences between the experimental and the reactor conditions, and to demonstrate that with proper corrections made to the code, the calculated results were in better agreement with the experimental data. Generally, in the case of dry cavity and metallic melts, CORCON-Mod3 thermal-hydraulic calculations were in good agreement with the test data. For oxidic melts in a dry cavity, uncertainties in heat transfer models played an important role for two melt configurations--a stratified geometry with segregated metal and oxide layers, and a heterogeneous mixture. Some discrepancies in the gas release data were noted in a few cases

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

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.

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.)

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.

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

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.

Logarithmic black hole entropy corrections and holographic Renyi entropy

Energy Technology Data Exchange (ETDEWEB)

Mahapatra, Subhash [The Institute of Mathematical Sciences, Chennai (India); KU Leuven - KULAK, Department of Physics, Kortrijk (Belgium)

2018-01-15

The entanglement and Renyi entropies for spherical entangling surfaces in CFTs with gravity duals can be explicitly calculated by mapping these entropies first to the thermal entropy on hyperbolic space and then, using the AdS/CFT correspondence, to the Wald entropy of topological black holes. Here we extend this idea by taking into account corrections to the Wald entropy. Using the method based on horizon symmetries and the asymptotic Cardy formula, we calculate corrections to the Wald entropy and find that these corrections are proportional to the logarithm of the area of the horizon. With the corrected expression for the entropy of the black hole, we then find corrections to the Renyi entropies. We calculate these corrections for both Einstein and Gauss-Bonnet gravity duals. Corrections with logarithmic dependence on the area of the entangling surface naturally occur at the order G{sub D}{sup 0}. The entropic c-function and the inequalities of the Renyi entropy are also satisfied even with the correction terms. (orig.)

Logarithmic black hole entropy corrections and holographic Renyi entropy

International Nuclear Information System (INIS)

Mahapatra, Subhash

2018-01-01

The entanglement and Renyi entropies for spherical entangling surfaces in CFTs with gravity duals can be explicitly calculated by mapping these entropies first to the thermal entropy on hyperbolic space and then, using the AdS/CFT correspondence, to the Wald entropy of topological black holes. Here we extend this idea by taking into account corrections to the Wald entropy. Using the method based on horizon symmetries and the asymptotic Cardy formula, we calculate corrections to the Wald entropy and find that these corrections are proportional to the logarithm of the area of the horizon. With the corrected expression for the entropy of the black hole, we then find corrections to the Renyi entropies. We calculate these corrections for both Einstein and Gauss-Bonnet gravity duals. Corrections with logarithmic dependence on the area of the entangling surface naturally occur at the order G D 0 . The entropic c-function and the inequalities of the Renyi entropy are also satisfied even with the correction terms. (orig.)

The Updated BaSTI Stellar Evolution Models and Isochrones. I. Solar-scaled Calculations

Science.gov (United States)

Hidalgo, Sebastian L.; Pietrinferni, Adriano; Cassisi, Santi; Salaris, Maurizio; Mucciarelli, Alessio; Savino, Alessandro; Aparicio, Antonio; Silva Aguirre, Victor; Verma, Kuldeep

2018-04-01

We present an updated release of the BaSTI (a Bag of Stellar Tracks and Isochrones) stellar model and isochrone library for a solar-scaled heavy element distribution. The main input physics that have been changed from the previous BaSTI release include the solar metal mixture, electron conduction opacities, a few nuclear reaction rates, bolometric corrections, and the treatment of the overshooting efficiency for shrinking convective cores. The new model calculations cover a mass range between 0.1 and 15 M ⊙, 22 initial chemical compositions between [Fe/H] = ‑3.20 and +0.45, with helium to metal enrichment ratio dY/dZ = 1.31. The isochrones cover an age range between 20 Myr and 14.5 Gyr, consistently take into account the pre-main-sequence phase, and have been translated to a large number of popular photometric systems. Asteroseismic properties of the theoretical models have also been calculated. We compare our isochrones with results from independent databases and with several sets of observations to test the accuracy of the calculations. All stellar evolution tracks, asteroseismic properties, and isochrones are made available through a dedicated web site.

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

Prior-based artifact correction (PBAC) in computed tomography

International Nuclear Information System (INIS)

Heußer, Thorsten; Brehm, Marcus; Ritschl, Ludwig; Sawall, Stefan; Kachelrieß, Marc

2014-01-01

Purpose: Image quality in computed tomography (CT) often suffers from artifacts which may reduce the diagnostic value of the image. In many cases, these artifacts result from missing or corrupt regions in the projection data, e.g., in the case of metal, truncation, and limited angle artifacts. The authors propose a generalized correction method for different kinds of artifacts resulting from missing or corrupt data by making use of available prior knowledge to perform data completion. Methods: The proposed prior-based artifact correction (PBAC) method requires prior knowledge in form of a planning CT of the same patient or in form of a CT scan of a different patient showing the same body region. In both cases, the prior image is registered to the patient image using a deformable transformation. The registered prior is forward projected and data completion of the patient projections is performed using smooth sinogram inpainting. The obtained projection data are used to reconstruct the corrected image. Results: The authors investigate metal and truncation artifacts in patient data sets acquired with a clinical CT and limited angle artifacts in an anthropomorphic head phantom data set acquired with a gantry-based flat detector CT device. In all cases, the corrected images obtained by PBAC are nearly artifact-free. Compared to conventional correction methods, PBAC achieves better artifact suppression while preserving the patient-specific anatomy at the same time. Further, the authors show that prominent anatomical details in the prior image seem to have only minor impact on the correction result. Conclusions: The results show that PBAC has the potential to effectively correct for metal, truncation, and limited angle artifacts if adequate prior data are available. Since the proposed method makes use of a generalized algorithm, PBAC may also be applicable to other artifacts resulting from missing or corrupt data

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.

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.

The importance of atomic and molecular correlation on the bonding in transition metal compounds

Science.gov (United States)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Walch, Stephen P.

1986-01-01

The determination of accurate spectroscopic parameters for molecular systems containing transition metal atoms is shown to require extensive data sets and a high level correlation treatment, and techniques and their limitations are considered. Extensive results reported on the transition metal atoms, hydrides, oxides, and dimers makes possible the design of a calculation to correctly describe the mixing of different atomic asymptotes, and to give a correct balance between molecular bonding and exchange interactions. Examples considered include the dipole moment of the 2Delta state of NiH, which can help determine the mixture of 3d(8)4s(2) and 3d(9)4s(1) in the NiH wavefunction, and the bonding in CrO, where an equivalent description of the relative energies associated with the Cr 3d-3d atomic exchange and the Cr-O bond is important.

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

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

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.

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.

Parameters of Transportation of Tailings of Metals Lixiviating

Directory of Open Access Journals (Sweden)

Golik Vladimir

2017-01-01

Full Text Available The article shows that the change in the situation in the metals market with a steady increase in production volumes is intensified against the tendency of the transition of mining production from underground mining to underground mining for a certain group of ores. The possibility of a non-waste metals extraction from not only standard, but also from substandard raw materials, is currently provided only by technology with the lixiviating of metals from developing ores. The regular dependences of the magnitude of hydraulic resistances on the hydro-mixture velocity and its density are determined. The correct values of the experimental data convergence with the calculated values of these parameters are obtained. It is shown that the optimization of the transportation parameters of lixiviating tailings allows reducing the level of chemically dangerous pollution of the environment by leachate products. The direction of obtaining the ecological and technological effect from the use of simultaneously environmental and resource-saving technology for the extraction of the disclosed metals is indicated.

Correction of dental artifacts within the anatomical surface in PET/MRI using active shape models and k-nearest-neighbors

DEFF Research Database (Denmark)

Ladefoged, Claes N.; Andersen, Flemming L.; Keller, Sune H.

2014-01-01

n combined PET/MR, attenuation correction (AC) is performed indirectly based on the available MR image information. Metal implant-induced susceptibility artifacts and subsequent signal voids challenge MR-based AC. Several papers acknowledge the problem in PET attenuation correction when dental...... artifacts are ignored, but none of them attempts to solve the problem. We propose a clinically feasible correction method which combines Active Shape Models (ASM) and k- Nearest-Neighbors (kNN) into a simple approach which finds and corrects the dental artifacts within the surface boundaries of the patient...... anatomy. ASM is used to locate a number of landmarks in the T1-weighted MR-image of a new patient. We calculate a vector of offsets from each voxel within a signal void to each of the landmarks. We then use kNN to classify each voxel as belonging to an artifact or an actual signal void using this offset...

Calculation of Quasi-Particle Energies of Aromatic Self-Assembled Monolayers on Au(111).

Science.gov (United States)

Li, Yan; Lu, Deyu; Galli, Giulia

2009-04-14

We present many-body perturbation theory calculations of the electronic properties of phenylene diisocyanide self-assembled monolayers (SAMs) on a gold surface. Using structural models obtained within density functional theory (DFT), we have investigated how the SAM molecular energies are modified by self-energy corrections and how they are affected by the presence of the surface. We have employed a combination of GW (G = Green's function; W = screened Coulomb interaction) calculations of the SAM quasi-particle energies and a semiclassical image potential model to account for surface polarization effects. We find that it is essential to include both quasi-particle corrections and surface screening in order to provide a reasonable estimate of the energy level alignment at a SAM-metal interface. In particular, our results show that within the GW approximation the energy distance between phenylene diisocyanide SAM energy levels and the gold surface Fermi level is much larger than that found within DFT, e.g., more than double in the case of low packing densities of the SAM.

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)

Adsorption of alkali, alkaline-earth, simple and 3d transition metal, and nonmetal atoms on monolayer MoS2

Directory of Open Access Journals (Sweden)

X. D. Li

2015-05-01

Full Text Available Single adsorption of different atoms on pristine two-dimensional monolayer MoS2 have been systematically investigated by using density functional calculations with van der Waals correction. The adatoms cover alkali metals, alkaline earth metals, main group metal, 3d-transition metals, coinage metal and nonmetal atoms. Depending on the adatom type, metallic, semimetallic or semiconducting behavior can be found in direct bandgap monolayer MoS2. Additionally, local or long-range magnetic moments of two-dimensional MoS2 sheet can also attained through the adsorption. The detailed atomic-scale knowledge of single adsorption on MoS2 monolayer is important not only for the sake of a theoretical understanding, but also device level deposition technological application.

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.

Steric effects of CO2 binding to transition metal-benzene complexes: a first-principles study

OpenAIRE

Bae, Hyeonhu; Huang, Bing; Lee, Hoonkyung

2016-01-01

Using density functional theory (DFT) calculations, we investigated the adsorption of CO2 molecules on 3d transition metal (TM)-benzene complexes. Our calculations show that the maximum number of CO2 molecules adsorbable on Sc or Ti atoms is three, but the 18-electron rule predicts it should be four. The 18-electron rule is generally successful in predicting the maximum H2 adsorption number for TM atoms including Sc or Ti atoms. We found that the 18-electron rule fails to correctly predict CO...

Logarithmic black hole entropy corrections and holographic Rényi entropy

Science.gov (United States)

Mahapatra, Subhash

2018-01-01

The entanglement and Rényi entropies for spherical entangling surfaces in CFTs with gravity duals can be explicitly calculated by mapping these entropies first to the thermal entropy on hyperbolic space and then, using the AdS/CFT correspondence, to the Wald entropy of topological black holes. Here we extend this idea by taking into account corrections to the Wald entropy. Using the method based on horizon symmetries and the asymptotic Cardy formula, we calculate corrections to the Wald entropy and find that these corrections are proportional to the logarithm of the area of the horizon. With the corrected expression for the entropy of the black hole, we then find corrections to the Rényi entropies. We calculate these corrections for both Einstein and Gauss-Bonnet gravity duals. Corrections with logarithmic dependence on the area of the entangling surface naturally occur at the order GD^0. The entropic c-function and the inequalities of the Rényi entropy are also satisfied even with the correction terms.

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

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.

[Heavy metals: soil characteristics and methods of evaluating parameters for defining "contaminated soils"].

Science.gov (United States)

Gagliano-Candela, R; Cammarota, R

2000-01-01

The excessive content of toxic elements in the human environment is associated with the etiology of a number of diseases. Soils' pollutants decontamination regards the main industrialised countries. Heavy metals represent the main problem for soil pollution characterisation. The first approach for pollution evaluation is the determination of total metal concentration; the evaluation of their bioavailability is required for a correct knowledge of the environmental risk. In the present work is shown the procedure to evaluate the sites, which require decontamination and which need the following data: knowledge of the threshold for each metal in the soil and its range, chemical analysis of the components, determination of bioavailability and soil destination. The bioavailability is easily calculated by the procedure of aimed extractions.

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.

Metal artifact reduction algorithm based on model images and spatial information

Energy Technology Data Exchange (ETDEWEB)

Wu, Jay [Institute of Radiological Science, Central Taiwan University of Science and Technology, Taichung, Taiwan (China); Shih, Cheng-Ting [Department of Biomedical Engineering and Environmental Sciences, National Tsing-Hua University, Hsinchu, Taiwan (China); Chang, Shu-Jun [Health Physics Division, Institute of Nuclear Energy Research, Taoyuan, Taiwan (China); Huang, Tzung-Chi [Department of Biomedical Imaging and Radiological Science, China Medical University, Taichung, Taiwan (China); Sun, Jing-Yi [Institute of Radiological Science, Central Taiwan University of Science and Technology, Taichung, Taiwan (China); Wu, Tung-Hsin, E-mail: tung@ym.edu.tw [Department of Biomedical Imaging and Radiological Sciences, National Yang-Ming University, No.155, Sec. 2, Linong Street, Taipei 112, Taiwan (China)

2011-10-01

Computed tomography (CT) has become one of the most favorable choices for diagnosis of trauma. However, high-density metal implants can induce metal artifacts in CT images, compromising image quality. In this study, we proposed a model-based metal artifact reduction (MAR) algorithm. First, we built a model image using the k-means clustering technique with spatial information and calculated the difference between the original image and the model image. Then, the projection data of these two images were combined using an exponential weighting function. At last, the corrected image was reconstructed using the filter back-projection algorithm. Two metal-artifact contaminated images were studied. For the cylindrical water phantom image, the metal artifact was effectively removed. The mean CT number of water was improved from -28.95{+-}97.97 to -4.76{+-}4.28. For the clinical pelvic CT image, the dark band and the metal line were removed, and the continuity and uniformity of the soft tissue were recovered as well. These results indicate that the proposed MAR algorithm is useful for reducing metal artifact and could improve the diagnostic value of metal-artifact contaminated CT images.

Power corrections in the N-jettiness subtraction scheme

Energy Technology Data Exchange (ETDEWEB)

Boughezal, Radja [High Energy Physics Division, Argonne National Laboratory,Argonne, IL 60439 (United States); Liu, Xiaohui [Department of Physics, Beijing Normal University,Beijing, 100875 (China); Center of Advanced Quantum Studies, Beijing Normal University,Beijing, 100875 (China); Center for High-Energy Physics, Peking University,Beijing, 100871 (China); Maryland Center for Fundamental Physics, University of Maryland,College Park, MD 20742 (United States); Petriello, Frank [Department of Physics & Astronomy, Northwestern University,Evanston, IL 60208 (United States); High Energy Physics Division, Argonne National Laboratory,Argonne, IL 60439 (United States)

2017-03-30

We discuss the leading-logarithmic power corrections in the N-jettiness subtraction scheme for higher-order perturbative QCD calculations. We compute the next-to-leading order power corrections for an arbitrary N-jet process, and we explicitly calculate the power correction through next-to-next-to-leading order for color-singlet production for both qq̄ and gg initiated processes. Our results are compact and simple to implement numerically. Including the leading power correction in the N-jettiness subtraction scheme substantially improves its numerical efficiency. We discuss what features of our techniques extend to processes containing final-state jets.

Development of technique for quantifying gamma emitters in metal waste. New technique of precise and automatic measurements for confirmation of clearance level of metal waste

International Nuclear Information System (INIS)

Hattori, Takatoshi

2002-01-01

A New technique of precise and automatic measurements of gamma emitters in metal waste has been developed using 3D non-contact shape measurement and monte-carlo calculation techniques in order to confirm that specific radioactivity level of metal waste satisfies the clearance level and furthermore the surface contamination level of the metal waste is below the legal standard level. The technique can give a calibration factor every measurement target automatically and realize an automatic correction for reduction of background count rate in gamma measurements due to self-shield effect of the measurement target. The accuracy of the present method has been made clear using mock-metal wastes with various types of shape, number and size. Assuming the goal of the detection limit for practical use is 25OBq in radioactivity, a concept of the practical gamma monitor has been designed so as to be able to confirm both the clearance level and surface contamination level simultaneously and to cope with the metal waste at a speed of 2-10 ton a day. (author)

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.)

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

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.

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...

Adsorption of alkali, alkaline-earth, simple and 3d transition metal, and nonmetal atoms on monolayer MoS{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Li, X. D.; Fang, Y. M.; Wu, S. Q., E-mail: zzhu@xmu.edu.cn, E-mail: wsq@xmu.edu.cn [Department of Physics and Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005 (China); Zhu, Z. Z., E-mail: zzhu@xmu.edu.cn, E-mail: wsq@xmu.edu.cn [Department of Physics and Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005 (China); Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen 361005 (China)

2015-05-15

Single adsorption of different atoms on pristine two-dimensional monolayer MoS{sub 2} have been systematically investigated by using density functional calculations with van der Waals correction. The adatoms cover alkali metals, alkaline earth metals, main group metal, 3d-transition metals, coinage metal and nonmetal atoms. Depending on the adatom type, metallic, semimetallic or semiconducting behavior can be found in direct bandgap monolayer MoS{sub 2}. Additionally, local or long-range magnetic moments of two-dimensional MoS{sub 2} sheet can also attained through the adsorption. The detailed atomic-scale knowledge of single adsorption on MoS{sub 2} monolayer is important not only for the sake of a theoretical understanding, but also device level deposition technological application.

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

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

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.

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.

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

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

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

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

Fission neutron damage rates and efficiencies in several metals

International Nuclear Information System (INIS)

Klabunde, C.E.; Coltman, R.R. Jr.

1981-11-01

Initial rates of resistivity-measured low-temperature damage production by fission-spectrum fast neutrons have been determined for 14 metals in the same very well characterized irradiation facility. Six of these metals were fcc, 5 bcc, and 3 hcp. Most were of quite high purity. Observed damage rates, after correction for all known extraneous resistivity-producing effects, were compared with rates predicted by the damage calculation code RECOIL, using parameters chosen from the literature. These parameters, effective displacement threshold energy, E/sub d/, and Frenkel-pair resistivity, rho/sub F/, were in many cases only best estimates, the further refinement of which may be aided by the present results. Damage efficiencies (measured/predicted rates) follow the same trends by crystal classes as seen in other fast-neutron studies

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)

Some factors in the calculation of the neutron intensity from (α,n) reactions with reference to the assay of special nuclear materials

International Nuclear Information System (INIS)

West, D.

1985-07-01

The application of neutron coincidence counting to the assay of special nuclear material involves a major correction for neutron multiplication. The correction commonly used at present requires an accurate knowledge of the intensity ratio of neutrons from (α,n) reactions to those from spontaneous fission. This paper covers various factors, which need to be evaluated in order to assess their importance, in the calculation of (α,n) neutron production using measured thick target yields. They include: accuracy of (α,n) thick target yield measurements; errors introduced by deriving yields in compounds from the measured yields in the constituents and vice-versa; the likely effect of neglecting the difference of α-particle stopping power between Pu and U on the calculated neutron yield from mixed oxide fuel pellets; the intensity of neutrons produced from 1 to 2% of Al used to alloy plutonium metal; the intensity of neutrons produced in Al, used as canning material, from α-particles escaping from the surface layers of oxide or metal fuel; and neutron production from oxygen in the air spaces of powdered PuO 2 prior to sintering. (author)

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

DEFF Research Database (Denmark)

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

2015-01-01

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

Achieving High Accuracy in Calculations of NMR Parameters

DEFF Research Database (Denmark)

Faber, Rasmus

quantum chemical methods have been developed, the calculation of NMR parameters with quantitative accuracy is far from trivial. In this thesis I address some of the issues that makes accurate calculation of NMR parameters so challenging, with the main focus on SSCCs. High accuracy quantum chemical......, but no programs were available to perform such calculations. As part of this thesis the CFOUR program has therefore been extended to allow the calculation of SSCCs using the CC3 method. CC3 calculations of SSCCs have then been performed for several molecules, including some difficult cases. These results show...... vibrations must be included. The calculation of vibrational corrections to NMR parameters has been reviewed as part of this thesis. A study of the basis set convergence of vibrational corrections to nuclear shielding constants has also been performed. The basis set error in vibrational correction...

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.

Relativistic corrections to the fine structure of positronium

International Nuclear Information System (INIS)

Faustov, R. N.; Martynenko, A. P.

1997-01-01

The quasipotential method is used to calculate relativistic corrections in the positronium-fine-structure intervals 2 3 S 1 -2 3 P J . From analysis of one- and two-photon interactions, corrections of order mα 6 are found for positronium S states in the second order of perturbation theory. The contribution of the two-photon annihilation diagrams to the interaction operator for P-wave positronium is determined, and corrections of orders α 5 R ∞ and α 5 ln αR ∞ to the P-wave levels of positronium are calculated

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

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...

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

A spectrum correction method for fuel assembly rehomogenization

International Nuclear Information System (INIS)

Lee, Kyung Taek; Cho, Nam Zin

2004-01-01

To overcome the limitation of existing homogenization methods based on the single assembly calculation with zero current boundary condition, we propose a new rehomogenization method, named spectrum correction method (SCM), consisting of the multigroup energy spectrum approximation by spectrum correction and the condensed two-group heterogeneous single assembly calculations with non-zero current boundary condition. In SCM, the spectrum shifting phenomena caused by current across assembly interfaces are considered by the spectrum correction at group condensation stage at first. Then, heterogeneous single assembly calculations with two-group cross sections condensed by using corrected multigroup energy spectrum are performed to obtain rehomogenized nodal diffusion parameters, i.e., assembly-wise homogenized cross sections and discontinuity factors. To evaluate the performance of SCM, it was applied to the analytic function expansion nodal (AFEN) method and several test problems were solved. The results show that SCM can reduce the errors significantly both in multiplication factors and assembly averaged power distributions

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

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.

Higher order corrections to energy levels of muonic atoms

International Nuclear Information System (INIS)

Rinker, G.A. Jr.; Steffen, R.M.

1975-08-01

In order to facilitate the analysis of muonic x-ray spectra, the results of numerical computations of all higher order quantum electrodynamical corrections to the energy levels of muonic atoms are presented in tabular and graphical form. These corrections include the vacuum polarization corrections caused by emission and reabsorption of virtual electron pairs to all orders, including ''double-bubble'' and ''cracked-egg'' diagrams. An estimate of the Delbruecke scattering-type correction is presented. The Lamb-shift (second- and fourth-order vertex) corrections have been calculated including the correction for the anomalous magnetic moment of the muon. The relativistic nuclear motion (or recoil) correction as well as the correction caused by the screening of the atomic electrons is presented in graphs. For the sake of completeness a graph of the nuclear polarization as computed on the basis of Chen's approach has been included. All calculations were made with a two-parameter Fermi distribution of the nuclear charge density. 7 figures, 23 references

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

3D scanning based mold correction for planar and cylindrical parts in aluminum die casting

Directory of Open Access Journals (Sweden)

Takashi Seno

2015-04-01

Full Text Available Aluminum die casting is an important manufacturing process for mechanical components. Die casting is known to be more accurate than other types of casting; however, post-machining is usually necessary to achieve the required accuracy. The goal of this investigation is to develop machining- free aluminum die casting. Improvement of the accuracy of planar and cylindrical parts is expected by correcting metal molds. In the proposed method, the shape of cast aluminum made with the initial metal molds is measured by 3D scanning. The 3D scan data includes information about deformations that occur during casting. Therefore, it is possible to estimate the deformation and correction amounts by comparing 3D scan data with product computer-aided design (CAD data. We corrected planar and cylindrical parts of the CAD data for the mold. In addition, we corrected the planar part of the metal mold using the corrected mold data. The effectiveness of the proposed method is demonstrated by evaluating the accuracy improvement of the cast aluminum made with the corrected mold.

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

On the difficulty of computing higher-twist corrections

International Nuclear Information System (INIS)

Martinelli, G.; Sachrajda, C.T.

1996-01-01

We discuss the evaluation of power corrections to hard scattering and decay processes for which an operator product expansion is applicable. The Wilson coefficient of the leading-twist operator is the difference of two perturbative series, each of which has a renormalon ambiguity of the same order as the power corrections themselves, but which cancel in the difference. We stress the necessity of calculating this coefficient function to sufficiently high orders in perturbation theory so as to make the uncertainty of the same order of or smaller than the relevant power corrections. We investigate in some simple examples whether this can be achieved. Our conclusion is that in most of the theoretical calculations which include power corrections, the uncertainties are at least comparable to the power corrections themselves, and that it will be a very difficult task to improve the situation. (orig.)

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

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)

QED radiative corrections in exclusive ρ0 leptoproduction

International Nuclear Information System (INIS)

Kurek, K.

1996-09-01

A semi-analytical approach to the model independent calculation of radiative corrections for exclusive ρ 0 meson leptoproduction (i.e. electron and muon scattering experiments) is presented. The corrections to ρ 0 production at large Q 2 as well as to ρ 0 photoproduction are studied in detail. The numerical results are calculated for two different experimental analyses: NMC (muoproduction at large Q 2 ) and ZEUS at HERA (quasi-real photoproduction). It is shown that the corrections are 2-5% for NMC and below 2% for the ZEUS measurement. The application of the presented approach to other vector meson production is straightforward. (orig.)

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.

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.

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.)

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.)

Development of a reactivity worth correction scheme for the one-dimensional transient analysis

International Nuclear Information System (INIS)

Cho, J. Y.; Song, J. S.; Joo, H. G.; Kim, H. Y.; Kim, K. S.; Lee, C. C.; Zee, S. Q.

2003-11-01

This work is to develop a reactivity worth correction scheme for the MASTER one-dimensional (1-D) calculation model. The 1-D cross section variations according to the core state in the MASTER input file, which are produced for 1-D calculation performed by the MASTER code, are incorrect in most of all the core states except for exactly the same core state where the variations are produced. Therefore this scheme performs the reactivity worth correction factor calculations before the main 1-D transient calculation, and generates correction factors for boron worth, Doppler and moderator temperature coefficients, and control rod worth, respectively. These correction factors force the one dimensional calculation to generate the same reactivity worths with the 3-dimensional calculation. This scheme is applied to the control bank withdrawal accident of Yonggwang unit 1 cycle 14, and the performance is examined by comparing the 1-D results with the 3-D results. This problem is analyzed by the RETRAN-MASTER consolidated code system. Most of all results of 1-D calculation including the transient power behavior, the peak power and time are very similar with the 3-D results. In the MASTER neutronics computing time, the 1-D calculation including the correction factor calculation requires the negligible time comparing with the 3-D case. Therefore, the reactivity worth correction scheme is concluded to be very good in that it enables the 1-D calculation to produce the very accurate results in a few computing time

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.)

Calculation and evaluation of sediment effect concentrations for the amphipod Hyalella azteca and the midge Chironomus riparius

Science.gov (United States)

Ingersoll, Christopher G.; Haverland, Pamela S.; Brunson, Eric L.; Canfield, Timothy J.; Dwyer, F. James; Henke, Chris; Kemble, Nile E.; Mount, David R.; Fox, Richard G.

1996-01-01

Procedures are described for calculating and evaluating sediment effect concentrations (SECs) using laboratory data on the toxicity of contaminants associated with field-collected sediment to the amphipod Hyalella azteca and the midge Chironomus riparius. SECs are defined as the concentrations of individual contaminants in sediment below which toxicity is rarely observed and above which toxicity is frequently observed. The objective of the present study was to develop SECs to classify toxicity data for Great Lake sediment samples tested with Hyalella azteca and Chironomus riparius. This SEC database included samples from additional sites across the United States in order to make the database as robust as possible. Three types of SECs were calculated from these data: (1) Effect Range Low (ERL) and Effect Range Median (ERM), (2) Threshold Effect Level (TEL) and Probable Effect Level (PEL), and (3) No Effect Concentration (NEC). We were able to calculate SECs primarily for total metals, simultaneously extracted metals, polychlorinated biphenyls (PCBs), and polycyclic aromatic hydrocarbons (PAHs). The ranges of concentrations in sediment were too narrow in our database to adequately evaluate SECs for butyltins, methyl mercury, polychlorinated dioxins and furans, or chlorinated pesticides. About 60 to 80% of the sediment samples in the database are correctly classified as toxic or not toxic depending on type of SEC evaluated. ERMs and ERLs are generally as reliable as paired PELs and TELs at classifying both toxic and non-toxic samples in our database. Reliability of the SECs in terms of correctly classifying sediment samples is similar between ERMs and NECs; however, ERMs minimize Type I error (false positives) relative to ERLs and minimize Type II error (false negatives) relative to NECs. Correct classification of samples can be improved by using only the most reliable individual SECs for chemicals (i.e., those with a higher percentage of correct classification). SECs

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

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

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

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

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

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

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.)

Liquid metal heat transfer in heat exchangers under low flow rate conditions

International Nuclear Information System (INIS)

Mochizuki, Hiroyasu

2015-01-01

The present paper describes the liquid metal heat transfer in heat exchangers under low flow rate conditions. Measured data from some experiments indicate that heat transfer coefficients of liquid metals at very low Péclet number are much lower than what are predicted by the well-known empirical relations. The cause of this phenomenon was not fully understood for many years. In the present study, one countercurrent-type heat exchanger is analyzed using three, separated countercurrent heat exchanger models: one is a heat exchanger model in the tube bank region, while the upper and lower plena are modeled as two heat exchangers with a single heat transfer tube. In all three heat exchangers, the same empirical correlation is used in the heat transfer calculation on the tube and the shell sides. The Nusselt number, as a function of the Péclet number, calculated from measured temperature and flow rate data in a 50 MW experimental facility was correctly reproduced by the calculation result, when the calculated result is processed in the same way as the experiment. Finally, it is clarified that the deviation is a superficial phenomenon which is caused by the heat transfer in the plena of the heat exchanger. (author)

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

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

Conductivity of Weakly Disordered Metals Close to a "Ferromagnetic" Quantum Critical Point

Science.gov (United States)

Kastrinakis, George

2018-05-01

We calculate analytically the conductivity of weakly disordered metals close to a "ferromagnetic" quantum critical point in the low-temperature regime. Ferromagnetic in the sense that the effective carrier potential V(q,ω ), due to critical fluctuations, is peaked at zero momentum q=0. Vertex corrections, due to both critical fluctuations and impurity scattering, are explicitly considered. We find that only the vertex corrections due to impurity scattering, combined with the self-energy, generate appreciable effects as a function of the temperature T and the control parameter a, which measures the proximity to the critical point. Our results are consistent with resistivity experiments in several materials displaying typical Fermi liquid behaviour, but with a diverging prefactor of the T^2 term for small a.

Meson-exchange-current corrections to magnetic moments in quantum hadrodynamics

International Nuclear Information System (INIS)

Morse, T.M.

1990-01-01

Corrections to the magnetic moments of the non-relativistic shell model (Schmidt lines) have a long history. In the early fifties calculations of pion exchange and core polarization contributions to nuclear magnetic moments were initiated. These calculations matured by the early eighties to include other mesons and the delta isobar. Relativistic nuclear shell model calculations are relatively recent. Meson exchange and the delta isobar current contributions to the magnetic moments of the relativistic shell model have remained largely unexplored. The disagreement between the valence values of spherical relativistic mean-field models and experiment was a major problem with early (1975-1985) quantum hydrodynamics (QHD) calculations of magnetic moments. Core polarization calculations (1986-1988) have been found to resolve the large discrepancy, predicting isoscalar magnetic moments to within typically five percent of experiment. The isovector magnetic moments, however, are about twice as far from experiment with an average discrepancy of about ten percent. The pion, being the lightest of the mesons, has historically been expected to dominate isovector corrections. Because this has been found to be true in non-relativistic calculations, the author calculated the pion corrections in the framework of QHD. The seagull and in-flight pion exchange current diagram corrections to the magnetic moments of eight finite nuclei (plus or minus one valence nucleon from the magic A = 16 and A = 40 doubly closed shell systems) are calculated in the framework of QHD, and compared with earlier non-relativistic calculations and experiment

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

Observer Evaluation of a Metal Artifact Reduction Algorithm Applied to Head and Neck Cone Beam Computed Tomographic Images

Energy Technology Data Exchange (ETDEWEB)

Korpics, Mark; Surucu, Murat; Mescioglu, Ibrahim; Alite, Fiori; Block, Alec M.; Choi, Mehee; Emami, Bahman; Harkenrider, Matthew M.; Solanki, Abhishek A.; Roeske, John C., E-mail: jroeske@lumc.edu

2016-11-15

Purpose and Objectives: To quantify, through an observer study, the reduction in metal artifacts on cone beam computed tomographic (CBCT) images using a projection-interpolation algorithm, on images containing metal artifacts from dental fillings and implants in patients treated for head and neck (H&N) cancer. Methods and Materials: An interpolation-substitution algorithm was applied to H&N CBCT images containing metal artifacts from dental fillings and implants. Image quality with respect to metal artifacts was evaluated subjectively and objectively. First, 6 independent radiation oncologists were asked to rank randomly sorted blinded images (before and after metal artifact reduction) using a 5-point rating scale (1 = severe artifacts; 5 = no artifacts). Second, the standard deviation of different regions of interest (ROI) within each image was calculated and compared with the mean rating scores. Results: The interpolation-substitution technique successfully reduced metal artifacts in 70% of the cases. From a total of 60 images from 15 H&N cancer patients undergoing image guided radiation therapy, the mean rating score on the uncorrected images was 2.3 ± 1.1, versus 3.3 ± 1.0 for the corrected images. The mean difference in ranking score between uncorrected and corrected images was 1.0 (95% confidence interval: 0.9-1.2, P<.05). The standard deviation of each ROI significantly decreased after artifact reduction (P<.01). Moreover, a negative correlation between the mean rating score for each image and the standard deviation of the oral cavity and bilateral cheeks was observed. Conclusion: The interpolation-substitution algorithm is efficient and effective for reducing metal artifacts caused by dental fillings and implants on CBCT images, as demonstrated by the statistically significant increase in observer image quality ranking and by the decrease in ROI standard deviation between uncorrected and corrected images.

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

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.)

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...

Dosimetric Evaluation of Metal Artefact Reduction using Metal Artefact Reduction (MAR) Algorithm and Dual-energy Computed Tomography (CT) Method

Science.gov (United States)

Laguda, Edcer Jerecho

Purpose: Computed Tomography (CT) is one of the standard diagnostic imaging modalities for the evaluation of a patient's medical condition. In comparison to other imaging modalities such as Magnetic Resonance Imaging (MRI), CT is a fast acquisition imaging device with higher spatial resolution and higher contrast-to-noise ratio (CNR) for bony structures. CT images are presented through a gray scale of independent values in Hounsfield units (HU). High HU-valued materials represent higher density. High density materials, such as metal, tend to erroneously increase the HU values around it due to reconstruction software limitations. This problem of increased HU values due to metal presence is referred to as metal artefacts. Hip prostheses, dental fillings, aneurysm clips, and spinal clips are a few examples of metal objects that are of clinical relevance. These implants create artefacts such as beam hardening and photon starvation that distort CT images and degrade image quality. This is of great significance because the distortions may cause improper evaluation of images and inaccurate dose calculation in the treatment planning system. Different algorithms are being developed to reduce these artefacts for better image quality for both diagnostic and therapeutic purposes. However, very limited information is available about the effect of artefact correction on dose calculation accuracy. This research study evaluates the dosimetric effect of metal artefact reduction algorithms on severe artefacts on CT images. This study uses Gemstone Spectral Imaging (GSI)-based MAR algorithm, projection-based Metal Artefact Reduction (MAR) algorithm, and the Dual-Energy method. Materials and Methods: The Gemstone Spectral Imaging (GSI)-based and SMART Metal Artefact Reduction (MAR) algorithms are metal artefact reduction protocols embedded in two different CT scanner models by General Electric (GE), and the Dual-Energy Imaging Method was developed at Duke University. All three

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

Blackbody-radiation correction to the polarizability of helium

International Nuclear Information System (INIS)

Puchalski, M.; Jentschura, U. D.; Mohr, P. J.

2011-01-01

The correction to the polarizability of helium due to blackbody radiation is calculated near room temperature. A precise theoretical determination of the blackbody radiation correction to the polarizability of helium is essential for dielectric gas thermometry and for the determination of the Boltzmann constant. We find that the correction, for not too high temperature, is roughly proportional to a modified hyperpolarizability (two-color hyperpolarizability), which is different from the ordinary hyperpolarizability of helium. Our explicit calculations provide a definite numerical result for the effect and indicate that the effect of blackbody radiation can be excluded as a limiting factor for dielectric gas thermometry using helium or argon.

[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.

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

Metal chemistry of the transactinides

International Nuclear Information System (INIS)

Eichler, B.

2000-12-01

The elements with atomic numbers between 104 and 116 are expected to behave as metals. Their interaction with metal surfaces is of uppermost importance both to design experimental separation procedures as well as for their chemical characterization. This interaction is quantified by the net adsorption enthalpy. The determination of the net adsorption enthalpy requires the calculation of the solution enthalpy of transactinides in the bulk-phases of the solid adsorbent metals. These solution enthalpies have been calculated with the Miedema-model. For that purpose the necessary parameters of the transactinides: the metal radius, the molar volume, the electronic density at the Wigner-Seitz-Cell boundary and the electronegativity (Miedema Scale) have been obtained on the basis of empirical correlations starting from the entropies of solid transactinides. These entropies were estimated by extrapolations as a function of atomic masses along the groups of the periodic table. The results of the calculations show a strong dependence on the cohesion energy of the solid adsorbent metals as well as on the solution enthalpies of transactinides in the bulk-phase of these metals. The enthalpies of segregation of transactinides from the metallic bulk-phases as the 'driving forces' of the surface enrichment process were calculated. The calculated data allow the selection of the best suitable materials for the gas phase transport as well as of the adsorbent metal for chromatographic separations, for sampling and for electrochemical deposition in experiments with the transactinides. (author)

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.

Some recoil corrections to the hydrogen hyperfine splitting

International Nuclear Information System (INIS)

Bodwin, G.T.; Yennie, D.R.

1988-01-01

We compute all of the recoil corrections to the ground-state hyperfine splitting in hydrogen, with the exception of the proton polarizability, that are required to achieve an accuracy of 1 ppm. Our approach includes a unified treatment of the corrections that would arise from a pointlike Dirac proton and the corrections that are due to the proton's non-QED structure. Our principal new results are a calculation of the relative order-α 2 (m/sub e//m/sub p/) contributions that arise from the proton's anomalous magnetic moment and a systematic treatment of the relative order-α(m/sub e//m/sub p/) contributions that arise from form-factor corrections. In the former calculation we introduce some new technical improvements and are able to evaluate all of the expressions analytically. In the latter calculation, which has been the subject of previous investigations by other authors, we express the form-factor corrections in terms of two-dimensional integrals that are convenient for numerical evaluation and present numerical results for the commonly used dipole parametrization of the form factors. Because we use a parametrization of the form factors that differs slightly from the ones used in previous work, our numerical results are shifted from older ones by a small amount

Influence of spectral history on PWR full core calculation results

International Nuclear Information System (INIS)

Bilodid, Y.; Mittag, S.

2011-01-01

The few-group cross section libraries, used by reactor dynamics codes, are affected by the spectral history effect-a dependence of fuel cross sections not only on burnup, but also on local spectral conditions during burnup. A cross section correction method based on Pu-239 concentration was implemented in the reactor dynamic code DYN3D. This paper describes the influence of a cross section correction on full-core calculation results. Steady-state and burnup characteristics of a PWR equilibrium cycle, calculated by DYN3D with and without cross section corrections, are compared. A study has shown a significant influence of spectral history on axial power and burnup distributions as well as on calculated cycle length. An impact of the correction on transient calculations is studied for a control rod ejection example. (Authors)

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.

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)

Determining spherical lens correction for astronaut training underwater.

Science.gov (United States)

Porter, Jason; Gibson, C Robert; Strauss, Samuel

2011-09-01

To develop a model that will accurately predict the distance spherical lens correction needed to be worn by National Aeronautics and Space Administration astronauts while training underwater. The replica space suit's helmet contains curved visors that induce refractive power when submersed in water. Anterior surface powers and thicknesses were measured for the helmet's protective and inside visors. The impact of each visor on the helmet's refractive power in water was analyzed using thick lens calculations and Zemax optical design software. Using geometrical optics approximations, a model was developed to determine the optimal distance spherical power needed to be worn underwater based on the helmet's total induced spherical power underwater and the astronaut's manifest spectacle plane correction in air. The validity of the model was tested using data from both eyes of 10 astronauts who trained underwater. The helmet's visors induced a total power of -2.737 D when placed underwater. The required underwater spherical correction (FW) was linearly related to the spectacle plane spherical correction in air (FAir): FW = FAir + 2.356 D. The mean magnitude of the difference between the actual correction worn underwater and the calculated underwater correction was 0.20 ± 0.11 D. The actual and calculated values were highly correlated (r = 0.971) with 70% of eyes having a difference in magnitude of astronauts. The model accurately predicts the actual values worn underwater and can be applied (more generally) to determine a suitable spectacle lens correction to be worn behind other types of masks when submerged underwater.

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

Research on 3-D terrain correction methods of airborne gamma-ray spectrometry survey

International Nuclear Information System (INIS)

Liu Yanyang; Liu Qingcheng; Zhang Zhiyong

2008-01-01

The general method of height correction is not effectual in complex terrain during the process of explaining airborne gamma-ray spectrometry data, and the 2-D terrain correction method researched in recent years is just available for correction of section measured. A new method of 3-D sector terrain correction is studied. The ground radiator is divided into many small sector radiators by the method, then the irradiation rate is calculated in certain survey distance, and the total value of all small radiate sources is regarded as the irradiation rate of the ground radiator at certain point of aero- survey, and the correction coefficients of every point are calculated which then applied to correct to airborne gamma-ray spectrometry data. The method can achieve the forward calculation, inversion calculation and terrain correction for airborne gamma-ray spectrometry survey in complex topography by dividing the ground radiator into many small sectors. Other factors are considered such as the un- saturated degree of measure scope, uneven-radiator content on ground, and so on. The results of for- ward model and an example analysis show that the 3-D terrain correction method is proper and effectual. (authors)

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.

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

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.)

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.

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)

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

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.

Posterior-only surgical correction of adolescent idiopathic scoliosis: an Egyptian experience

Directory of Open Access Journals (Sweden)

Elnady Belal

2017-01-01

Conclusion: This is a prospective study of at least 80% metal density pedicle screws technique and intra-operative wake-up test in Egyptian patients with AIS. It proved to be an effective and safe technique in correction of radiological parameters, with no neurological or implant related complications. It allowed excellent scoliotic and kyphotic curves correction with minimal loss of correction. On the whole it led to better quality of life.

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.

Energetics of charged metal clusters containing vacancies

Science.gov (United States)

Pogosov, Valentin V.; Reva, Vitalii I.

2018-01-01

We study theoretically large metal clusters containing vacancies. We propose an approach, which combines the Kohn-Sham results for monovacancy in a bulk of metal and analytical expansions in small parameters cv (relative concentration of vacancies) and RN,v -1, RN ,v being cluster radii. We obtain expressions of the ionization potential and electron affinity in the form of corrections to electron work function, which require only the characteristics of 3D defect-free metal. The Kohn-Sham method is used to calculate the electron profiles, ionization potential, electron affinity, electrical capacitance; dissociation, cohesion, and monovacancy-formation energies of the small perfect clusters NaN, MgN, AlN (N ≤ 270) and the clusters containing a monovacancy (N ≥ 12) in the stabilized-jellium model. The quantum-sized dependences for monovacancy-formation energies are calculated for the Schottky scenario and the "bubble blowing" scenario, and their asymptotic behavior is also determined. It is shown that the asymptotical behaviors of size dependences for these two mechanisms differ from each other and weakly depend on the number of atoms in the cluster. The contribution of monovacancy to energetics of charged clusters and the size dependences of their characteristics and asymptotics are discussed. It is shown that the difference between the characteristics for the neutral and charged clusters is entirely determined by size dependences of ionization potential and electron affinity. Obtained analytical dependences may be useful for the analysis of the results of photoionization experiments and for the estimation of the size dependences of the vacancy concentration including the vicinity of the melting point.

Shielding correction to bodywork of in-situ object counting system

International Nuclear Information System (INIS)

Feng Tiancheng; Chen Wei; Long Bin; Su Chuanying; Wu Rui; Jia Mingyan; Cheng Jianping

2009-01-01

This paper presents the methods of experiment and calculation for shielding correction to the bodywork of in-situ object counting system (ISOCS) using a plane source of 152 Eu. The shielding correction coefficients were obtained in the conditions that the HPGe detector of BE5030 with the collimators of 50 mm-90 degree, 50 mm-30 degree or 50 mm-180 degree, and the detector distance 58.2 cm from ground surface. The relationships between the shielding correction coefficients and γ-ray energies were fitted by the least square method, for the shielding correction calculation of any energy within 122-1 408 keV by interpolation. (authors)

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

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.

The Role of Self-Interaction Corrections, Vibrations, and Spin-Orbit in Determining the Ground Spin State in a Simple Heme

Directory of Open Access Journals (Sweden)

Der-you Kao

2017-10-01

Full Text Available Without self-interaction corrections or the use of hybrid functionals, approximations to the density-functional theory (DFT often favor intermediate spin systems over high-spin systems. In this paper, we apply the recently proposed Fermi–Löwdin-orbital self-interaction corrected density functional formalism to a simple tetra-coordinated Fe(II-porphyrin molecule and show that the energetic orderings of the S = 1 and S = 2 spin states are changed qualitatively relative to the results of Generalized Gradient Approximation (developed by Perdew, Burke, and Ernzerhof, PBE-GGA and Local Density Approximation (developed by Perdew and Wang, PW92-LDA. Because the energetics, associated with changes in total spin, are small, we have also calculated the second-order spin–orbit energies and the zero-point vibrational energies to determine whether such corrections could be important in metal-substituted porphins. Our results find that the size of the spin–orbit and vibrational corrections to the energy orderings are small compared to the changes due to the self-interaction correction. Spin dependencies in the Infrared (IR/Raman spectra and the zero-field splittings are provided as a possible means for identifying the spin in porphyrins containing Fe(II.

Corrections to the rho-parameter due to a heavy Higgs particle

International Nuclear Information System (INIS)

Bij, J.J. van der.

1983-01-01

The main part of this thesis is concerned with the calculation of the two-loop contribution to the rho-parameter, i.e. the ratio of charged and neutral vector boson masses, due to a heavy Higgs particle. It involves the calculation of a large number of Feynman diagrams. The result is that a contribution growing like m 2 exists (m = Higgs mass), but it does not correspond to the poles at n=3 in the non-linear model. First the model is introduced, the precise definition of rho is given and the formal connection with the non-linear model is derived. Then the one-loop infinities are calculated. It is shown that no m 2 corrections are observable in one loop and the log m 2 correction to rho is calculated. Finally the two-loop correction to rho is calculated. (Auth.)

Logarithmic corrections to entropy and AdS/CFT

Indian Academy of Sciences (India)

Abstract. We calculate the correction to the Bekenstein-Hawking entropy formula for five-dimensional AdS-Schwarzschild black holes due to thermodynamic fluctuations. The result is then compared with the boundary gauge theory entropy corrections via AdS/CFT correspondence.

Holographic p-wave superconductor models with Weyl corrections

Directory of Open Access Journals (Sweden)

Lu Zhang

2015-04-01

Full Text Available We study the effect of the Weyl corrections on the holographic p-wave dual models in the backgrounds of AdS soliton and AdS black hole via a Maxwell complex vector field model by using the numerical and analytical methods. We find that, in the soliton background, the Weyl corrections do not influence the properties of the holographic p-wave insulator/superconductor phase transition, which is different from that of the Yang–Mills theory. However, in the black hole background, we observe that similarly to the Weyl correction effects in the Yang–Mills theory, the higher Weyl corrections make it easier for the p-wave metal/superconductor phase transition to be triggered, which shows that these two p-wave models with Weyl corrections share some similar features for the condensation of the vector operator.

Study of lung density corrections in a clinical trial (RTOG 88-08)

International Nuclear Information System (INIS)

Orton, Colin G.; Chungbin, Suzanne; Klein, Eric E.; Gillin, Michael T.; Schultheiss, Timothy E.; Sause, William T.

1998-01-01

Purpose: To investigate the effect of lung density corrections on the dose delivered to lung cancer radiotherapy patients in a multi-institutional clinical trial, and to determine whether commonly available density-correction algorithms are sufficient to improve the accuracy and precision of dose calculation in the clinical trials setting. Methods and Materials: A benchmark problem was designed (and a corresponding phantom fabricated) to test density-correction algorithms under standard conditions for photon beams ranging from 60 Co to 24 MV. Point doses and isodose distributions submitted for a Phase III trial in regionally advanced, unresectable non-small-cell lung cancer (Radiation Therapy Oncology Group 88-08) were calculated with and without density correction. Tumor doses were analyzed for 322 patients and 1236 separate fields. Results: For the benchmark problem studied here, the overall correction factor for a four-field treatment varied significantly with energy, ranging from 1.14 ( 60 Co) to 1.05 (24 MV) for measured doses, or 1.17 ( 60 Co) to 1.05 (24 MV) for doses calculated by conventional density-correction algorithms. For the patient data, overall correction factors (calculated) ranged from 0.95 to 1.28, with a mean of 1.05 and distributional standard deviation of 0.05. The largest corrections were for lateral fields, with a mean correction factor of 1.11 and standard deviation of 0.08. Conclusions: Lung inhomogeneities can lead to significant variations in delivered dose between patients treated in a clinical trial. Existing density-correction algorithms are accurate enough to significantly reduce these variations

Constrained-DFT method for accurate energy-level alignment of metal/molecule interfaces

KAUST Repository

Souza, A. M.

2013-10-07

We present a computational scheme for extracting the energy-level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on Li(100), allows us to evaluate charge-transfer energies, as well as the spatial distribution of the image charge induced on the metal surface. We systematically study the energies for charge transfer from the molecule to the substrate as function of the molecule-substrate distance, and investigate the effects arising from image-charge confinement and local charge neutrality violation. For benzene on Li(100) we find that the image-charge plane is located at about 1.8 Å above the Li surface, and that our calculated charge-transfer energies compare perfectly with those obtained with a classical electrostatic model having the image plane located at the same position. The methodology outlined here can be applied to study any metal/organic interface in the weak coupling limit at the computational cost of a total energy calculation. Most importantly, as the scheme is based on total energies and not on correcting the Kohn-Sham quasiparticle spectrum, accurate results can be obtained with local/semilocal exchange and correlation functionals. This enables a systematic approach to convergence.

Constrained-DFT method for accurate energy-level alignment of metal/molecule interfaces

KAUST Repository

Souza, A. M.; Rungger, I.; Pemmaraju, C. D.; Schwingenschlö gl, Udo; Sanvito, S.

2013-01-01

We present a computational scheme for extracting the energy-level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on Li(100), allows us to evaluate charge-transfer energies, as well as the spatial distribution of the image charge induced on the metal surface. We systematically study the energies for charge transfer from the molecule to the substrate as function of the molecule-substrate distance, and investigate the effects arising from image-charge confinement and local charge neutrality violation. For benzene on Li(100) we find that the image-charge plane is located at about 1.8 Å above the Li surface, and that our calculated charge-transfer energies compare perfectly with those obtained with a classical electrostatic model having the image plane located at the same position. The methodology outlined here can be applied to study any metal/organic interface in the weak coupling limit at the computational cost of a total energy calculation. Most importantly, as the scheme is based on total energies and not on correcting the Kohn-Sham quasiparticle spectrum, accurate results can be obtained with local/semilocal exchange and correlation functionals. This enables a systematic approach to convergence.

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

Exact-exchange-based quasiparticle calculations

International Nuclear Information System (INIS)

Aulbur, Wilfried G.; Staedele, Martin; Goerling, Andreas

2000-01-01

One-particle wave functions and energies from Kohn-Sham calculations with the exact local Kohn-Sham exchange and the local density approximation (LDA) correlation potential [EXX(c)] are used as input for quasiparticle calculations in the GW approximation (GWA) for eight semiconductors. Quasiparticle corrections to EXX(c) band gaps are small when EXX(c) band gaps are close to experiment. In the case of diamond, quasiparticle calculations are essential to remedy a 0.7 eV underestimate of the experimental band gap within EXX(c). The accuracy of EXX(c)-based GWA calculations for the determination of band gaps is as good as the accuracy of LDA-based GWA calculations. For the lowest valence band width a qualitatively different behavior is observed for medium- and wide-gap materials. The valence band width of medium- (wide-) gap materials is reduced (increased) in EXX(c) compared to the LDA. Quasiparticle corrections lead to a further reduction (increase). As a consequence, EXX(c)-based quasiparticle calculations give valence band widths that are generally 1-2 eV smaller (larger) than experiment for medium- (wide-) gap materials. (c) 2000 The American Physical Society

Band nesting, massive Dirac fermions, and valley Landé and Zeeman effects in transition metal dichalcogenides: A tight-binding model

Science.gov (United States)

Bieniek, Maciej; Korkusiński, Marek; Szulakowska, Ludmiła; Potasz, Paweł; Ozfidan, Isil; Hawrylak, Paweł

2018-02-01

We present here the minimal tight-binding model for a single layer of transition metal dichalcogenides (TMDCs) MX 2(M , metal; X , chalcogen) which illuminates the physics and captures band nesting, massive Dirac fermions, and valley Landé and Zeeman magnetic field effects. TMDCs share the hexagonal lattice with graphene but their electronic bands require much more complex atomic orbitals. Using symmetry arguments, a minimal basis consisting of three metal d orbitals and three chalcogen dimer p orbitals is constructed. The tunneling matrix elements between nearest-neighbor metal and chalcogen orbitals are explicitly derived at K ,-K , and Γ points of the Brillouin zone. The nearest-neighbor tunneling matrix elements connect specific metal and sulfur orbitals yielding an effective 6 ×6 Hamiltonian giving correct composition of metal and chalcogen orbitals but not the direct gap at K points. The direct gap at K , correct masses, and conduction band minima at Q points responsible for band nesting are obtained by inclusion of next-neighbor Mo-Mo tunneling. The parameters of the next-nearest-neighbor model are successfully fitted to MX 2(M =Mo ; X =S ) density functional ab initio calculations of the highest valence and lowest conduction band dispersion along K -Γ line in the Brillouin zone. The effective two-band massive Dirac Hamiltonian for MoS2, Landé g factors, and valley Zeeman splitting are obtained.

Short-range second order screened exchange correction to RPA correlation energies

Science.gov (United States)

Beuerle, Matthias; Ochsenfeld, Christian

2017-11-01

Direct random phase approximation (RPA) correlation energies have become increasingly popular as a post-Kohn-Sham correction, due to significant improvements over DFT calculations for properties such as long-range dispersion effects, which are problematic in conventional density functional theory. On the other hand, RPA still has various weaknesses, such as unsatisfactory results for non-isogyric processes. This can in parts be attributed to the self-correlation present in RPA correlation energies, leading to significant self-interaction errors. Therefore a variety of schemes have been devised to include exchange in the calculation of RPA correlation energies in order to correct this shortcoming. One of the most popular RPA plus exchange schemes is the second order screened exchange (SOSEX) correction. RPA + SOSEX delivers more accurate absolute correlation energies and also improves upon RPA for non-isogyric processes. On the other hand, RPA + SOSEX barrier heights are worse than those obtained from plain RPA calculations. To combine the benefits of RPA correlation energies and the SOSEX correction, we introduce a short-range RPA + SOSEX correction. Proof of concept calculations and benchmarks showing the advantages of our method are presented.

High-pressure, ambient temperature hydrogen storage in metal-organic frameworks and porous carbon

Science.gov (United States)

Beckner, Matthew; Dailly, Anne

2014-03-01

We investigated hydrogen storage in micro-porous adsorbents at ambient temperature and pressures up to 320 bar. We measured three benchmark adsorbents: two metal-organic frameworks, Cu3(1,3,5-benzenetricarboxylate)2 [Cu3(btc)2; HKUST-1] and Zn4O(1,3,5-benzenetribenzoate)2 [Zn4O(btb)2; MOF-177], and the activated carbon MSC-30. In this talk, we focus on adsorption enthalpy calculations using a single adsorption isotherm. We use the differential form of the Claussius-Clapeyron equation applied to the Dubinin-Astakhov adsorption model to calculate adsorption enthalpies. Calculation of the adsorption enthalpy in this way gives a temperature independent enthalpy of 5-7 kJ/mol at the lowest coverage for the three materials investigated. Additionally, we discuss the assumptions and corrections that must be made when calculating adsorption isotherms at high-pressure and adsorption enthalpies.

Validation of KENO, ANISN and Hansen-Roach cross-section set on plutonium oxide and metal fuel system

International Nuclear Information System (INIS)

Matsumoto, Tadakuni; Yumoto, Ryozo; Nakano, Koh.

1980-01-01

In the previous report, the authors discussed the validity of KENO, ANISN and Hansen-Roach 16 group cross-section set on the critical plutonium nitrate solution systems with various geometries, absorbers and neutron interactions. The purpose of the present report is to examine the validity of the same calculation systems on the homogeneous plutonium oxide and plutonium-uranium mixed oxide fuels with various density values. Eleven experiments adopted for validation are summarized. First six experiments were performed at Pacific Northwest Laboratory of Battelle Memorial Institute, and the remaining five at Los Alamos Scientific Laboratory. The characteristics of core fuel are given, and the isotopic composition of plutonium, the relation between H/(Pu + U) atomic ratio and fuel density as compared with the atomic ratios of PuO 2 and mixed oxides in powder storage and pellet fabrication processes, and critical core dimensions and reflector conditions are shown. The effective multiplication factors were calculated with the KENO code. In case of the metal fuels with simple sphere geometry, additional calculations with the ANISN code were performed. The criticality calculation system composed of KENO, ANISN and Hansen-Roach cross-section set was found to be valid for calculating the criticality on plutonium oxide, plutonium-uranium mixed oxide, plutonium metal and uranium metal fuel systems as well as on plutonium solution systems with various geometries, absorbers and neutron interactions. There seems to remain some problems in the method for evaluating experimental correction. Some discussions foloow. (Wakatsuki, Y.)

Improvement of calculation method for temperature coefficient of HTTR by neutronics calculation code based on diffusion theory. Analysis for temperature coefficient by SRAC code system

International Nuclear Information System (INIS)

Goto, Minoru; Takamatsu, Kuniyoshi

2007-03-01

The HTTR temperature coefficients required for the core dynamics calculations had been calculated from the HTTR core calculation results by the diffusion code with which the corrections had been performed using the core calculation results by the Monte-Carlo code MVP. This calculation method for the temperature coefficients was considered to have some issues to be improved. Then, the calculation method was improved to obtain the temperature coefficients in which the corrections by the Monte-Carlo code were not required. Specifically, from the point of view of neutron spectrum calculated by lattice calculations, the lattice model was revised which had been used for the calculations of the temperature coefficients. The HTTR core calculations were performed by the diffusion code with the group constants which were generated by the lattice calculations with the improved lattice model. The core calculations and the lattice calculations were performed by the SRAC code system. The HTTR core dynamics calculation was performed with the temperature coefficient obtained from the core calculation results. In consequence, the core dynamics calculation result showed good agreement with the experimental data and the valid temperature coefficient could be calculated only by the diffusion code without the corrections by Monte-Carlo code. (author)

Dynamic retardation corrections to the mass spectrum of heavy quarkonia

International Nuclear Information System (INIS)

Kopalejshvili, T.; Rusetskij, A.

1996-01-01

In the framework of the Logunov-Tavkhelidze quasipotential approach the first-order retardation corrections to the heavy quarkonia mass spectrum are calculated with the use of the stationary wave boundary condition in the covariant kernel of the Bethe-Salpeter equation. As has been expected, these corrections turn out to be small for all low-lying heavy meson states and vanish in the heavy quark limit (m Q →∞). The comparison of the suggested approach to the calculation of retardation corrections with others, known in literature, is carried out. 22 refs., 1 tab

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

Dielectric matrix, dynamical matrix and phonon dispersion in hcp transition metal scandium

International Nuclear Information System (INIS)

Singh, Joginder; Singh, Natthi; Prakash, S.

1976-01-01

Complete dielectric matrix is evaluated for hcp transition metal scandium using the non-interacting s- and d-band model. The local field corrections which are consequence of the non-diagonal part of the dielectric matrix are calculated explicitly. The free electron approximation is used for the s-electrons and the simple tight-binding approximation is used for the d-electrons. The theory developed by Singh and others is used to invert the dielectric matrix and the explicit expressions for the dynamical matrix are obtained. The phonon dispersion relations are investigated by using the renormalized Animalu transition metal model potential (TMMP) for bare ion potential. The contribution due to non-central forces which arise due to local fields is found to be 20%. The results are found in resonably good agreement with the experimental values. (author)

Duality between QCD perturbative series and power corrections

International Nuclear Information System (INIS)

Narison, S.; Zakharov, V.I.

2009-01-01

We elaborate on the relation between perturbative and power-like corrections to short-distance sensitive QCD observables. We confront theoretical expectations with explicit perturbative calculations existing in literature. As is expected, the quadratic correction is dual to a long perturbative series and one should use one of them but not both. However, this might be true only for very long perturbative series, with number of terms needed in most cases exceeding the number of terms available. What has not been foreseen, the quartic corrections might also be dual to the perturbative series. If confirmed, this would imply a crucial modification of the dogma. We confront this quadratic correction against existing phenomenology (QCD (spectral) sum rules scales, determinations of light quark masses and of α s from τ-decay). We find no contradiction and (to some extent) better agreement with the data and with recent lattice calculations.

Duality between QCD perturbative series and power corrections

Energy Technology Data Exchange (ETDEWEB)

Narison, S. [Laboratoire de Physique Theorique et Astroparticules, CNRS-IN2P3 and Universite de Montpellier II, Case 070, Place Eugene, 34095 Montpellier Cedex 05 (France)], E-mail: snarison@yahoo.fr; Zakharov, V.I. [Max-Planck-Institut fuer Physik, Foehringer Ring 6, 80805 Munich (Germany); Institute of Theoretical and Experimental Physics, B. Cheremushkinskaya 25, Moscow 117218 (Russian Federation)], E-mail: xxz@mppmu.mpg.de

2009-08-31

We elaborate on the relation between perturbative and power-like corrections to short-distance sensitive QCD observables. We confront theoretical expectations with explicit perturbative calculations existing in literature. As is expected, the quadratic correction is dual to a long perturbative series and one should use one of them but not both. However, this might be true only for very long perturbative series, with number of terms needed in most cases exceeding the number of terms available. What has not been foreseen, the quartic corrections might also be dual to the perturbative series. If confirmed, this would imply a crucial modification of the dogma. We confront this quadratic correction against existing phenomenology (QCD (spectral) sum rules scales, determinations of light quark masses and of {alpha}{sub s} from {tau}-decay). We find no contradiction and (to some extent) better agreement with the data and with recent lattice calculations.

Calculation of resonance integral for fuel cluster

International Nuclear Information System (INIS)

Remsak, S.

1969-01-01

The procedure for calculating the shielding correction, formulated in the previous paper [6], was broadened and applied for a cluster of cylindrical rods. The sam analytical method as in the previous paper was applied. A combination of Gauss method with the method of Almgren and Porn used for solving the same type of integral was used to calculate the geometry functions. CLUSTER code was written for ZUSE-Z-23 computer to calculate the shielding corrections for pairs of fuel rods in the cluster. Computing time for one pair of fuel rods depends on the number of closely placed rod, and for two closely placed rods it is about 3 hours. Calculations were done for clusters containing 7 and 19 UO 2 rods. results show that calculated values of resonance integrals are somewhat higher than the values obtained by Helstrand empirical formula. Taking into account the results for two rods from the previous paper it can be noted that the calculated and empirical values for clusters with 2 and 7 rods are in agreement since the deviations do not exceed the limits of experimental error (±2%). In case of larger cluster with 19 rods deviations are higher than the experimental error. Most probably the calculated values exceed the experimental ones result from the fact that in this paper the shielding correction is calculated only in the region up to 1 keV [sr

Benchmark calculation of SCALE-PC 4.3 CSAS6 module and burnup credit criticality analysis

Energy Technology Data Exchange (ETDEWEB)

Shin, Hee Sung; Ro, Seong Gy; Shin, Young Joon; Kim, Ik Soo [Korea Atomic Energy Research Institute, Taejon (Korea)

1998-12-01

Calculation biases of SCALE-PC CSAS6 module for PWR spent fuel, metallized spent fuel and solution of nuclear materials have been determined on the basis of the benchmark to be 0.01100, 0.02650 and 0.00997, respectively. With the aid of the code system, nuclear criticality safety analysis for the spent fuel storage pool has been carried out to determine the minimum burnup of spent fuel required for safe storage. The criticality safety analysis is performed using three types of isotopic composition of spent fuel: ORIGEN2-calculated isotopic compositions; the conservative inventory obtained from the multiplication of ORIGEN2-calculated isotopic compositions by isotopic correction factors; the conservative inventory of only U, Pu and {sup 241}Am. The results show that the minimum burnup for three cases are 990,6190 and 7270 MWd/tU, respectively in the case of 5.0 wt% initial enriched spent fuel. (author). 74 refs., 68 figs., 35 tabs.

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)

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

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.

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

Labview virtual instruments for calcium buffer calculations.

Science.gov (United States)

Reitz, Frederick B; Pollack, Gerald H

2003-01-01

Labview VIs based upon the calculator programs of Fabiato and Fabiato (J. Physiol. Paris 75 (1979) 463) are presented. The VIs comprise the necessary computations for the accurate preparation of multiple-metal buffers, for the back-calculation of buffer composition given known free metal concentrations and stability constants used, for the determination of free concentrations from a given buffer composition, and for the determination of apparent stability constants from absolute constants. As implemented, the VIs can concurrently account for up to three divalent metals, two monovalent metals and four ligands thereof, and the modular design of the VIs facilitates further extension of their capacity. As Labview VIs are inherently graphical, these VIs may serve as useful templates for those wishing to adapt this software to other platforms.

Spin-disorder resistivity of heavy rare-earth metals from Gd to Tm: An ab-initio study

Science.gov (United States)

Glasbrenner, James; Belashchenko, Kirill

2010-03-01

Electrical resistivity of heavy rare-earth metals has a dominant contribution from thermal spin disorder scattering. In the paramagnetic state, this spin-disorder resistivity (SDR) decreases through the Gd-Tm series. Models based on the assumption of fully localized 4f states treated as S or J multiplets predict that SDR is proportional to S^2 (S is the 4f shell spin) times a quantum correction (S+1)/S or (J+1)/J. The interpretation of this correction using experimental results is ambiguous. Since the 4f bandwidth is not small compared to the multiplet splitting, it is not clear whether the 4f shells in rare-earth metals behave as if they were fully localized and have a good quantum number S or J. To address this issue, in this work we calculate the paramagnetic SDR of the rare-earth metal Gd-Tm series using a non-collinear implementation of the tight-binding linear muffin-tin orbital method. The conductance is found using the Landauer-B"uttiker approach applied to the active region of a varying size, averaging the conductance over random spin-disorder configurations and fitting its size dependence to Ohm's law. The results are compared with experiment and discussed. The sensitivity to basis set and the treatment of the 4f electrons, as well as the role of exchange enhancement in the conduction band is considered. The issue of the quantum correction is examined in light of the new results.

PET measurements of cerebral metabolism corrected for CSF contributions

International Nuclear Information System (INIS)

Chawluk, J.; Alavi, A.; Dann, R.; Kushner, M.J.; Hurtig, H.; Zimmerman, R.A.; Reivich, M.

1984-01-01

Thirty-three subjects have been studied with PET and anatomic imaging (proton-NMR and/or CT) in order to determine the effect of cerebral atrophy on calculations of metabolic rates. Subgroups of neurologic disease investigated include stroke, brain tumor, epilepsy, psychosis, and dementia. Anatomic images were digitized through a Vidicon camera and analyzed volumetrically. Relative areas for ventricles, sulci, and brain tissue were calculated. Preliminary analysis suggests that ventricular volumes as determined by NMR and CT are similar, while sulcal volumes are larger on NMR scans. Metabolic rates (18F-FDG) were calculated before and after correction for CSF spaces, with initial focus upon dementia and normal aging. Correction for atrophy led to a greater increase (%) in global metabolic rates in demented individuals (18.2 +- 5.3) compared to elderly controls (8.3 +- 3.0,p < .05). A trend towards significantly lower glucose metabolism in demented subjects before CSF correction was not seen following correction for atrophy. These data suggest that volumetric analysis of NMR images may more accurately reflect the degree of cerebral atrophy, since NMR does not suffer from beam hardening artifact due to bone-parenchyma juxtapositions. Furthermore, appropriate correction for CSF spaces should be employed if current resolution PET scanners are to accurately measure residual brain tissue metabolism in various pathological states

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)

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.

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.

Radiative corrections to chargino production in electron-positron collisions with polarized beams

International Nuclear Information System (INIS)

Diaz, Marco A.; King, Stephen F.; Ross, Douglas A.

2001-01-01

We study radiative corrections to chargino production at linear colliders with polarized electron beams. We calculate the one-loop corrected cross sections for polarized electon beams due to three families of quarks and squarks, working in the {ovr MS} scheme, extending our previous calculation of the unpolarized cross section with one-loop corrections due to the third family of quarks and squarks. In some cases we find rather large corrections to the tree-level cross sections. For example, for the case of right-handed polarized electrons and large tanβ the corrections can be of order 30%, allowing sensitivity to the squark mass parameters

Molecular data of mixed metal oxides with importance in nuclear safety

Energy Technology Data Exchange (ETDEWEB)

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

2016-08-15

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

QCD corrections for two jet production in photon-photon collisions

International Nuclear Information System (INIS)

Gastmans, R.; Berends, F.A.; Kunszt, Z.

1980-09-01

We present the calculation of the first order QCD corrections to the process γγ → q anti q, including virtual gluons and bremsstrahlung of soft and hard collinear gluons. The obtained cross section is then used to calculate the αsub(s) corrections to the process e + e - → e + e - + 2 jets. The numerical importance of hard acollinear gluons is also discussed. (orig.)

Calculation and experimental investigation of multi-component ceramic systems

International Nuclear Information System (INIS)

Rother, M.

1994-12-01

This work shows a way to combine thermodynamic calculations and experiments in order to get useful information on the constitution of metal/non-metal systems. Many data from literature are critically evaluated and used as a basis for experiments and calculations. The following multi-component systems are treated: 1. Multi-component systems of 'ceramic' materials with partially metallic bonding (carbides, nitrides, oxides, borides, carbonitrides, borocarbides, oxinitrides of the 4-8th transition group metals) 2. multi-component systems of non-metallic materials with dominant covalent bonding (SiC, Si 3 N 4 , SiB 6 , BN, Al 4 C 3 , Be 2 C) 3. multi-component systems of non-metallic materials with dominant heteropolar bonding (Al 2 O 3 , TiO 2 , BeO, SiO 2 , ZrO 2 ). The interactions between 1. and 2., 2. and 3., 1. and 3. are also considered. The latest commercially available programmes for the calculation of thermodynamical equilibria and phase diagrams are evaluated and compared considering their facilities and limits. New phase diagrams are presented for many presently unknown multi-component systems; partly known systems are completed on the basis of selected thermodynamic data. The calculations are verified by experimental investigations (metallurgical and powder technology methods). Altogether 690 systems are evaluated, 126 are calculated for the first time and 52 systems are experimentally verified. New data for 60 ternary phases are elaborated by estimating the data limits for the Gibbs energy values. A synthesis of critical evaluation of literature, calculations and experiments leads to new important information about equilibria and reaction behaviour in multi-component systems. This information is necessary to develop new stable and metastable materials. (orig./MM) [de

First-principles calculations of electronic, magnetic and optical properties of HoN doped with TM (Ti, V, Cr, Mn, Co and Ni)

Science.gov (United States)

Rouchdi, M.; Salmani, E.; Dehmani, M.; Ez-Zahraouy, H.; Hassanain, N.; Benyoussef, A.; Mzerd, A.

2018-02-01

Using the first-principles calculations within the Korringa-Kohn-Rostoker (KKR) method combined with the coherent potential approximation (CPA), the structural, optical and magnetic properties of rare-earth nitride Ho0.95TM0.05N doped with transition metal (TM) atoms (Ti, V, Cr, Mn, Co and Ni) are investigated as a function the generalized gradient approximation and self-interaction correction (GGA-SIC) approximation. The optical properties are studied in detail by using ab-initio calculations. Using GGA-SIC we have showed that the bandgap value is in good agreement with the experimental value. Using GGA-SIC approximation for HoN, we have obtained a bandgap of 0.9 eV. Some of the dilute magnetic semiconductors (DMS) like Ho0.95TM0.05N under study exhibit a half-metallic behavior, which makes them suitable for spintronic applications. Moreover, the optical absorption spectra confirm the ferromagnetic stability based on the charge state of magnetic impurities.

Standard entropy for borides of non-transition metals, rare-earth metals and actinides

International Nuclear Information System (INIS)

Borovikova, M.S.

1986-01-01

Using as initial data the most reliable values of standard entropy for 10 compounds, the entropies for 40 compounds of non-transition metals, rare-earth metals and actinides have been evaluated by the method of comparative calculation. Taking into account the features of boride structures, two methods, i.e. additive and proportional, have been selected for the entropy calculations. For the range of borides the entropies were calculated from the linear relation of the latter to the number of boron atoms in the boride. For borides of rare-earth metals allowance has been made for magnetic contributions in conformity with the multiplicity of the corresponding ions. Insignificant differences in the electronic contributions to the entropy for borides and metals have been neglected. For dodecaborides only the additive method has been used. This is specified by the most rigid network that provides the same contribution to compound entropy. (orig.)

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

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.

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....

Exchange corrections in a low-temperature plasma.

Science.gov (United States)

Ekman, Robin; Zamanian, Jens; Brodin, Gert

2015-07-01

We have studied the exchange corrections to linear electrostatic wave propagation in a plasma using a quantum kinetic formalism. Specifically, we have considered the zero-temperature limit. In order to simplify the calculations we have focused on the long-wavelength limit, i.e., wavelengths much longer than the de Broglie wavelength. For the case of ion-acoustic waves we have calculated the exchange correction both to the damping rate and the real part of the frequency. For Langmuir waves the frequency shift due to exchange effects is found. Our results are compared with the frequency shifts deduced from commonly used exchange potentials which are computed from density-functional theory.

Higher order corrections in quantum electrodynamics

International Nuclear Information System (INIS)

Rafael, E.

1977-01-01

Theoretical contributions to high-order corrections in purely leptonic systems, such as electrons and muons, muonium (μ + e - ) and positronium (e + e - ), are reviewed to establish the validity of quantum electrodynamics (QED). Two types of QED contributions to the anomalous magnetic moments are considered, from diagrams with one fermion type lines and those witn two fermion type lines. The contributions up to eighth order are compared to the data available with a different accuracy. Good agreement is stated within the experimental errors. The experimental accuracy of the muonium hyperfine structure and of the radiative corrections to the decay of positronium are compared to the one attainable in theoretical calculations. The need for a higher precision in both experimental data and theoretical calculations is stated

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.

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)

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.

Comparison of self-consistent calculations of the static polarizability of atoms and molecules

International Nuclear Information System (INIS)

Moullet, I.; Martins, J.L.

1990-01-01

The static dipole polarizabilities and other ground-state properties of H, H 2 , He, Na, and Na 2 are calculated using five different self-consistent schemes: Hartree--Fock, local spin density approximation, Hartree--Fock plus local density correlation, self-interaction-corrected local spin density approximation, and Hartree--Fock plus self-interaction-corrected local density correlation. The inclusion of the self-interaction corrected local spin density approximation in the Hartree--Fock method improves dramatically the calculated dissociation energies of molecules but has a small effect on the calculated polarizabilities. Correcting the local spin density calculations for self-interaction effects improves the calculated polarizability in the cases where the local spin density results are mediocre, and has only a small effect in the cases where the local spin density values are in reasonable agreement with experiment

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.

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.

Next-to-leading-logarithmic power corrections for N -jettiness subtraction in color-singlet production

Science.gov (United States)

Boughezal, Radja; Isgrò, Andrea; Petriello, Frank

2018-04-01

We present a detailed derivation of the power corrections to the factorization theorem for the 0-jettiness event shape variable T . Our calculation is performed directly in QCD without using the formalism of effective field theory. We analytically calculate the next-to-leading logarithmic power corrections for small T at next-to-leading order in the strong coupling constant, extending previous computations which obtained only the leading-logarithmic power corrections. We address a discrepancy in the literature between results for the leading-logarithmic power corrections to a particular definition of 0-jettiness. We present a numerical study of the power corrections in the context of their application to the N -jettiness subtraction method for higher-order calculations, using gluon-fusion Higgs production as an example. The inclusion of the next-to-leading-logarithmic power corrections further improves the numerical efficiency of the approach beyond the improvement obtained from the leading-logarithmic power corrections.

NLO corrections to the pair production of supersymmetric particles

International Nuclear Information System (INIS)

Obikhod, T.V.; Verbytskyy, A.A.

2014-01-01

The analysis of recent experimental data received from LHC (CMS) restricts the range of MSSM parameters. Using computer programs SOFTSUSY, SDECAY the mass spectrum and partial width of superpartners are calculated. With the help of computer program PROSPINO the calculations of the next-to-leading order (NLO) corrections to the production cross sections of superpartners are made. With the help of computer program PYTHIA the NLO corrections on differential distributions of p T and η for squarks and gluino are represented.

Relativistic corrections to one-particle neutron levels in the harmonic oscillator well

International Nuclear Information System (INIS)

Yanavichyus, A.I.

1983-01-01

Relativistic corrections to mass and potential energy for one-particle levels in the harmonic oscillator well are calculated in the first approximation of the perturbation theory. These corrections are, mainly negliqible, but they sharply increase with growth of the head and orbital quantum numbers. For the state 1s the relativistic correction is of the order of 0.01 MeV, and for 3p it is equal to 0.4 MeV. Thus, the relativistic correction for certain states approaches the energy of spin-orbital interactions and it should be taken into account in calculating the energy of one-particle levels

Automatic Correction of Betatron Coupling in the LHC Using Injection Oscillations

CERN Document Server

Persson, T; Jacquet, D; Kain, V; Levinsen, Y; McAteer, M-J; Maclean, E; Skowronski, P; Tomas, R; Vanbavinckhove, G; Miyamoto, R

2013-01-01

The control of the betatron coupling at injection and during the energy ramp is critical for the safe operation of the tune feedback and for the dynamic aperture. In the LHC every fill is preceded by the injection of a pilot bunch with low intensity. Using the injection oscillations from the pilot bunch we are able to measure the coupling at each individual BPM. The measurement is used to calculate a global coupling correction. The correction is based on the use of two orthogonal knobs which correct the real and imaginary part of the difference resonance term f1001, respectively. This method to correct the betatron coupling has been proven successful during the normal operation of the LHC. This paper presents the method used to calculate the corrections and its performance.

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

Adsorption of volatile metals on metal surfaces and the possibilities of its application in nuclear chemistry

International Nuclear Information System (INIS)

Eichler, B.; Huebener, S.; Rossbach, H.

1985-08-01

Using an empiric model partial molar enthalpies of adsorption of the rare earth metals at zero coverage have been calculated for the adsorbent metals Ti, Fe, Ni, Cu, Zr, Nb, Mo, Rh, Pd, Ag, Ta, W, Re, Ir, Pt, Au as well as Al, Si, Zn, Ge, Cd, and Pb. The electron densities at the boundary of the Wigner-Seitz cells in the rare earth metals, necessary for the calculations, have been derived from the crystal entropies. In some cases the magnetic entropy was considered too. The calculated enthalpies of adsorption are compared with experimental data taken from the literature. The valence state of adsorbed europium and ytterbium is discussed in relation to the nature of the adsorbent metal. (author)

Higher order QCD corrections in small x physics

International Nuclear Information System (INIS)

Chachamis, G.

2006-11-01

We study higher order QCD corrections in small x Physics. The numerical implementation of the full NLO photon impact factor is the remaining necessary piece for the testing of the NLO BFKL resummation against data from physical processes, such as γ * γ * collisions. We perform the numerical integration over phase space for the virtual corrections to the NLO photon impact factor. This, along with the previously calculated real corrections, makes feasible in the near future first estimates for the γ*γ* total cross section, since the convolution of the full impact factor with the NLO BFKL gluon Green's function is now straightforward. The NLO corrections for the photon impact factor are sizeable and negative. In the second part of this thesis, we estimate higher order correction to the BK equation. We are mainly interested in whether partonic saturation delays or not in rapidity when going beyond the leading order. In our investigation, we use the so called 'rapidity veto' which forbid two emissions to be very close in rapidity, to 'switch on' higher order corrections to the BK equation. From analytic and numerical analysis, we conclude that indeed saturation does delay in rapidity when higher order corrections are taken into account. In the last part, we investigate higher order QCD corrections as additional corrections to the Electroweak (EW) sector. The question of whether BFKL corrections are of any importance in the Regge limit for the EW sector seems natural; although they arise in higher loop level, the accumulation of logarithms in energy s at high energies, cannot be dismissed without an investigation. We focus on the process γγ→ZZ. We calculate the pQCD corrections in the forward region at leading logarithmic (LL) BFKL accuracy, which are of the order of few percent at the TeV energy scale. (orig.)

Higher order QCD corrections in small x physics

Energy Technology Data Exchange (ETDEWEB)

Chachamis, G.

2006-11-15

We study higher order QCD corrections in small x Physics. The numerical implementation of the full NLO photon impact factor is the remaining necessary piece for the testing of the NLO BFKL resummation against data from physical processes, such as {gamma}{sup *}{gamma}{sup *} collisions. We perform the numerical integration over phase space for the virtual corrections to the NLO photon impact factor. This, along with the previously calculated real corrections, makes feasible in the near future first estimates for the {gamma}*{gamma}* total cross section, since the convolution of the full impact factor with the NLO BFKL gluon Green's function is now straightforward. The NLO corrections for the photon impact factor are sizeable and negative. In the second part of this thesis, we estimate higher order correction to the BK equation. We are mainly interested in whether partonic saturation delays or not in rapidity when going beyond the leading order. In our investigation, we use the so called 'rapidity veto' which forbid two emissions to be very close in rapidity, to 'switch on' higher order corrections to the BK equation. From analytic and numerical analysis, we conclude that indeed saturation does delay in rapidity when higher order corrections are taken into account. In the last part, we investigate higher order QCD corrections as additional corrections to the Electroweak (EW) sector. The question of whether BFKL corrections are of any importance in the Regge limit for the EW sector seems natural; although they arise in higher loop level, the accumulation of logarithms in energy s at high energies, cannot be dismissed without an investigation. We focus on the process {gamma}{gamma}{yields}ZZ. We calculate the pQCD corrections in the forward region at leading logarithmic (LL) BFKL accuracy, which are of the order of few percent at the TeV energy scale. (orig.)

Eulerian finite-difference calculations of explosions in partially water-filled overstrong cylindrical containment vessels

International Nuclear Information System (INIS)

Thompson, S.L.; Herrmann, W.

1977-01-01

Calculations, using the two-dimensional Eulerian finite-difference code CSQ, were performed for the problem of a small spherical high-explosive charge detonated in a closed heavy-walled cylindrical container partially filled with water. Data from corresponding experiments, specifically performed to validate codes used for hypothetical core disruptive accidents of liquid metal fast breeder reactors, are available in the literature. The calculations were performed specifically to test whether Eulerian methods could handle this type of problem, to determine whether water cavitation, which plays a large role in the loadings on the roof of the containment vessel, could be described adequately by an equilibrium liquid-vapor mixed phase model, and to investigate the trade-off between accuracy and cost of the calculations by using different sizes of computational meshes. Comparison of the experimental and computational data shows that the Eulerian method can handle the problem with ease, giving good predictions of wall and floor loadings. While roof loadings are qualitatively correct, peak impulse appears to be affected by numerical resolution and is underestimated somewhat

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

Influence of Misalignment on High-Order Aberration Correction for Normal Human Eyes

Science.gov (United States)

Zhao, Hao-Xin; Xu, Bing; Xue, Li-Xia; Dai, Yun; Liu, Qian; Rao, Xue-Jun

2008-04-01

Although a compensation device can correct aberrations of human eyes, the effect will be degraded by its misalignment, especially for high-order aberration correction. We calculate the positioning tolerance of correction device for high-order aberrations, and within what degree the correcting effect is better than low-order aberration (defocus and astigmatism) correction. With fixed certain misalignment within the positioning tolerance, we calculate the residual wavefront rms aberration of the first-6 to first-35 terms along with the 3rd-5th terms of aberrations corrected, and the combined first-13 terms of aberrations are also studied under the same quantity of misalignment. However, the correction effect of high-order aberrations does not meliorate along with the increase of the high-order terms under some misalignment, moreover, some simple combined terms correction can achieve similar result as complex combinations. These results suggest that it is unnecessary to correct too much the terms of high-order aberrations which are difficult to accomplish in practice, and gives confidence to correct high-order aberrations out of the laboratory.

Influence of Misalignment on High-Order Aberration Correction for Normal Human Eyes

International Nuclear Information System (INIS)

Hao-Xin, Zhao; Bing, Xu; Li-Xia, Xue; Yun, Dai; Qian, Liu; Xue-Jun, Rao

2008-01-01

Although a compensation device can correct aberrations of human eyes, the effect will be degraded by its misalignment, especially for high-order aberration correction. We calculate the positioning tolerance of correction device for high-order aberrations, and within what degree the correcting effect is better than low-order aberration (defocus and astigmatism) correction. With fixed certain misalignment within the positioning tolerance, we calculate the residual wavefront rms aberration of the first-6 to first-35 terms along with the 3rd-5th terms of aberrations corrected, and the combined first-13 terms of aberrations are also studied under the same quantity of misalignment. However, the correction effect of high-order aberrations does not meliorate along with the increase of the high-order terms under some misalignment, moreover, some simple combined terms correction can achieve similar result as complex combinations. These results suggest that it is unnecessary to correct too much the terms of high-order aberrations which are difficult to accomplish in practice, and gives confidence to correct high-order aberrations out of the laboratory

SU-F-T-67: Correction Factors for Monitor Unit Verification of Clinical Electron Beams

Energy Technology Data Exchange (ETDEWEB)

Haywood, J [Mercy Health Partners, Muskegon, MI (United States)

2016-06-15

Purpose: Monitor units calculated by electron Monte Carlo treatment planning systems are often higher than TG-71 hand calculations for a majority of patients. Here I’ve calculated tables of geometry and heterogeneity correction factors for correcting electron hand calculations. Method: A flat water phantom with spherical volumes having radii ranging from 3 to 15 cm was created. The spheres were centered with respect to the flat water phantom, and all shapes shared a surface at 100 cm SSD. D{sub max} dose at 100 cm SSD was calculated for each cone and energy on the flat phantom and for the spherical volumes in the absence of the flat phantom. The ratio of dose in the sphere to dose in the flat phantom defined the geometrical correction factor. The heterogeneity factors were then calculated from the unrestricted collisional stopping power for tissues encountered in electron beam treatments. These factors were then used in patient second check calculations. Patient curvature was estimated by the largest sphere that aligns to the patient contour, and appropriate tissue density was read from the physical properties provided by the CT. The resulting MU were compared to those calculated by the treatment planning system and TG-71 hand calculations. Results: The geometry and heterogeneity correction factors range from ∼(0.8–1.0) and ∼(0.9–1.01) respectively for the energies and cones presented. Percent differences for TG-71 hand calculations drop from ∼(3–14)% to ∼(0–2)%. Conclusion: Monitor units calculated with the correction factors typically decrease the percent difference to under actionable levels, < 5%. While these correction factors work for a majority of patients, there are some patient anatomies that do not fit the assumptions made. Using these factors in hand calculations is a first step in bringing the verification monitor units into agreement with the treatment planning system MU.

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)

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)

Ab initio study of hydrogen adsorption on benzenoid linkers in metal-organic framework materials

International Nuclear Information System (INIS)

Gao Yi; Zeng, X C

2007-01-01

We have computed the energies of adsorption of molecular hydrogen on a number of molecular linkers in metal-organic framework solid materials using density functional theory (DFT) and ab initio molecular orbital methods. We find that the hybrid B3LYP (Becke three-parameter Lee-Yang-Parr) DFT method gives a qualitatively incorrect prediction of the hydrogen binding with benzenoid molecular linkers. Both local-density approximation (LDA) and generalized gradient approximation (GGA) DFT methods are inaccurate in predicting the values of hydrogen binding energies, but can give a qualitatively correct prediction of the hydrogen binding. When compared to the more accurate binding-energy results based on the ab initio Moeller-Plesset second-order perturbation (MP2) method, the LDA results may be viewed as an upper limit while the GGA results may be viewed as a lower limit. Since the MP2 calculation is impractical for realistic metal-organic framework systems, the combined LDA and GGA calculations provide a cost-effective way to assess the hydrogen binding capability of these systems

QCD corrections, virtual heavy quark effects and electroweak precision measurements

International Nuclear Information System (INIS)

Kniehl, B.A.; Kuehn, J.H.; Stuart, R.G.

1988-01-01

QCD corrections to virtual heavy quark effects on electroweak parameters are calculated, which may affect planned precision measurements at SLC and LEP. The influence of toponium and T b resonances is incorporated as well as the proper threshold behaviour of the imaginary part of the vacuum polarization function. The shift of the W-boson mass from these corrections and their influence on the polarization asymmetry are calculated and compared to the envisaged experimental precision. (orig.)

Absence of log correction in entropy of large black holes

Energy Technology Data Exchange (ETDEWEB)

Ghosh, A., E-mail: amit.ghosh@saha.ac.in; Mitra, P., E-mail: parthasarathi.mitra@saha.ac.in

2014-06-27

Earlier calculations of black hole entropy in loop quantum gravity led to a dominant term proportional to the area, but there was a correction involving the logarithm of the area, the Chern–Simons level being assumed to be large. We find that the calculations yield an entropy proportional to the area eigenvalue with no such correction if the Chern–Simons level is finite, so that the area eigenvalue can be relatively large.

SORM correction of FORM results for the FBC load combination problem

DEFF Research Database (Denmark)

Ditlevsen, Ove

2005-01-01

The old stochastic load combination model of Ferry Borges and Castanheta and the corresponding extreme random load effect value is considered. The evaluation of the distribution function of the extreme value by use of a particular first order reliability method was first described in a celebrated...... calculations. The calculation gives a limit state curvature correction factor on the probability approximation obtained by the RF algorithm. This correction factor is based on Breitung’s celebrated asymptotic formula. Example calculations with comparisons with exact results show an impressing accuracy...

Advanced metal artifact reduction MRI of metal-on-metal hip resurfacing arthroplasty implants: compressed sensing acceleration enables the time-neutral use of SEMAC

International Nuclear Information System (INIS)

Fritz, Jan; Thawait, Gaurav K.; Fritz, Benjamin; Raithel, Esther; Nittka, Mathias; Gilson, Wesley D.; Mont, Michael A.

2016-01-01

Compressed sensing (CS) acceleration has been theorized for slice encoding for metal artifact correction (SEMAC), but has not been shown to be feasible. Therefore, we tested the hypothesis that CS-SEMAC is feasible for MRI of metal-on-metal hip resurfacing implants. Following prospective institutional review board approval, 22 subjects with metal-on-metal hip resurfacing implants underwent 1.5 T MRI. We compared CS-SEMAC prototype, high-bandwidth TSE, and SEMAC sequences with acquisition times of 4-5, 4-5 and 10-12 min, respectively. Outcome measures included bone-implant interfaces, image quality, periprosthetic structures, artifact size, and signal- and contrast-to-noise ratios (SNR and CNR). Using Friedman, repeated measures analysis of variances, and Cohen's weighted kappa tests, Bonferroni-corrected p-values of 0.005 and less were considered statistically significant. There was no statistical difference of outcomes measures of SEMAC and CS-SEMAC images. Visibility of implant-bone interfaces and pseudocapsule as well as fat suppression and metal reduction were ''adequate'' to ''good'' on CS-SEMAC and ''non-diagnostic'' to ''adequate'' on high-BW TSE (p < 0.001, respectively). SEMAC and CS-SEMAC showed mild blur and ripple artifacts. The metal artifact size was 63 % larger for high-BW TSE as compared to SEMAC and CS-SEMAC (p < 0.0001, respectively). CNRs were sufficiently high and statistically similar, with the exception of CNR of fluid and muscle and CNR of fluid and tendon, which were higher on intermediate-weighted high-BW TSE (p < 0.005, respectively). Compressed sensing acceleration enables the time-neutral use of SEMAC for MRI of metal-on-metal hip resurfacing implants when compared to high-BW TSE and image quality similar to conventional SEMAC. (orig.)