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Sample records for calculated fission properties

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-02-03

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

  2. Calculated medium energy fission cross sections

    International Nuclear Information System (INIS)

    An analysis has been made of medium-energy nucleon induced fission of 238U and 237Np using detailed models of fission, based upon the Bohr-Wheeler formalism. Two principal motivations were associated with these calculations. The first was determination of barrier parameters for proton-rich uranium and neptunium isotopes normally not accessible in lower energy reactions. The second was examination of the consistency between (p,f) experimental data versus new (n,f) data that has recently become available. Additionally, preliminary investigations were also made concerning the effect of fission dynamics on calculated fission cross sections at higher energies where neutron emission times may be significantly less than those associated with fission

  3. A revised calculational model for fission

    Energy Technology Data Exchange (ETDEWEB)

    Atchison, F.

    1998-09-01

    A semi-empirical parametrization has been developed to calculate the fission contribution to evaporative de-excitation of nuclei with a very wide range of charge, mass and excitation-energy and also the nuclear states of the scission products. The calculational model reproduces measured values (cross-sections, mass distributions, etc.) for a wide range of fissioning systems: Nuclei from Ta to Cf, interactions involving nucleons up to medium energy and light ions. (author)

  4. Calculations of fission rates for r-process nucleosynthesis

    OpenAIRE

    Panov, I. V.; Kolbe, E.; Pfeiffer, B.; Rauscher, T.; Kratz, K.-L.; Thielemann, F. -K.

    2004-01-01

    Fission plays an important role in the r-process which is responsible not only for the yields of transuranium isotopes, but may have a strong influence on the formation of the majority of heavy nuclei due to fission recycling. We present calculations of beta-delayed and neutron-induced fission rates, taking into account different fission barriers predictions and mass formulae. It is shown that an increase of fission barriers results naturally in a reduction of fission rates, but that neverthe...

  5. Model for fission-product calculations

    International Nuclear Information System (INIS)

    Many fission-product cross sections remain unmeasurable thus considerable reliance must be placed upon calculational interpolation and extrapolation from the few available measured cross sections. The vehicle, particularly for the lighter fission products, is the conventional optical-statistical model. The applied goals generally are: capture cross sections to 7 to 10% accuracies and inelastic-scattering cross sections to 25 to 50%. Comparisons of recent evaluations and experimental results indicate that these goals too often are far from being met, particularly in the area of inelastic scattering, and some of the evaluated fission-product cross sections are simply physically unreasonable. It is difficult to avoid the conclusion that the models employed in many of the evaluations are inappropriate and/or inappropriately used. In order to alleviate the above unfortunate situations, a regional optical-statistical (OM) model was sought with the goal of quantitative prediction of the cross sections of the lighter-mass (Z = 30-51) fission products. The first step toward that goal was the establishment of a reliable experimental data base consisting of energy-averaged neutron total and differential-scattering cross sections. The second step was the deduction of a regional model from the experimental data. It was assumed that a spherical OM is appropriate: a reasonable and practical assumption. The resulting OM then was verified against the measured data base. Finally, the physical character of the regional model is examined

  6. Calculations of fission rates for r-process nucleosynthesis

    CERN Document Server

    Panov, I V; Pfeiffer, B; Rauscher, T; Kratz, K L; Thielemann, F K

    2005-01-01

    Fission plays an important role in the r-process which is responsible not only for the yields of transuranium isotopes, but may have a strong influence on the formation of the majority of heavy nuclei due to fission recycling. We present calculations of beta-delayed and neutron-induced fission rates, taking into account different fission barriers predictions and mass formulae. It is shown that an increase of fission barriers results naturally in a reduction of fission rates, but that nevertheless fission leads to the termination of the r-process. Furthermore, it is discussed that the probability of triple fission could be high for $A>260$ and have an effect on the formation of the abundances of heavy nuclei. Fission after beta-delayed neutron emission is discussed as well as different aspects of the influence of fission upon r-process calculations.

  7. Fission Product Decay Heat Calculations for Neutron Fission of 232Th

    Science.gov (United States)

    Son, P. N.; Hai, N. X.

    2016-06-01

    Precise information on the decay heat from fission products following times after a fission reaction is necessary for safety designs and operations of nuclear-power reactors, fuel storage, transport flasks, and for spent fuel management and processing. In this study, the timing distributions of fission products' concentrations and their integrated decay heat as function of time following a fast neutron fission reaction of 232Th were exactly calculated by the numerical method with using the DHP code.

  8. The MCEF code for nuclear evaporation and fission calculations

    Energy Technology Data Exchange (ETDEWEB)

    Deppman, A.; Pina, S.R. de; Likhachev, V.P.; Mesa, J. [Sao Paulo Univ., SP (Brazil). Inst. de Fisica; Tavares, O.A.P.; Duarte, S.B.; Oliveira, E.C. de [Centro Brasileiro de Pesquisas Fisicas (CBPF), Rio de Janeiro, RJ (Brazil); Arruda-Neto, J.D.T. [Universidade Santo Amaro (UNISA), SP (Brazil); Rodriguez, O. [Instituto Superior de Ciencias y Tecnologia Nucleares, La Habana (Cuba); Goncalves, M. [Instituto de Radioprotecao e Dosimetria (IRD), Rio de Janeiro, RJ (Brazil)

    2001-11-01

    We present an object oriented algorithm, written in the Java programming language, which performs a Monte Carlo calculation of the evaporation-fission process taking place inside an excited nucleus. We show that this nuclear physics problem is very suited for the object oriented programming by constructing two simple objects: one that handles all nuclear properties and another that takes care of the nuclear reaction. The MCEF code was used to calculate important results for nuclear reactions, and here we show examples of possible uses for this code. (author)

  9. The MCEF code for nuclear evaporation and fission calculations

    International Nuclear Information System (INIS)

    We present an object oriented algorithm, written in the Java programming language, which performs a Monte Carlo calculation of the evaporation-fission process taking place inside an excited nucleus. We show that this nuclear physics problem is very suited for the object oriented programming by constructing two simple objects: one that handles all nuclear properties and another that takes care of the nuclear reaction. The MCEF code was used to calculate important results for nuclear reactions, and here we show examples of possible uses for this code. (author)

  10. Multi-modal calculations of prompt fission neutrons from 238U(n, f) at low induced energy

    Institute of Scientific and Technical Information of China (English)

    ZHENG Na; ZHONG Chun-Lai; FAN Tie-Shuan

    2011-01-01

    Properties of prompt fission neutrons from 238U(n,f) are calculated for incident neutron energies below 6 MeV using the multi-modal model,including the prompt fission neutron spectrum,the average prompt fission neutron multiplicity,and the prompt fission neutron multiplicity as a function of the fission fragment mass v(A) (usually named “sawtooth” data) The three most dominant fission modes are taken into account.The model parameters are determined on the basis of experimental fission fragment data.The predicted results are in good agreement with the experimental data.

  11. Spontaneous fission properties and lifetime systematics

    International Nuclear Information System (INIS)

    Half-lives for spontaneous fission of nuclides with even and odd numbers of particles are compared with recent theoretical calculations. A summary of odd particle hindrance factors is given. The most recent measurements of kinetic-energy and mass distributions and neutron emission for spontaneous fission of the heaviest nuclides are summarized and discussed. 51 refs., 9 figs

  12. Fission yield calculation using toy model based on Monte Carlo simulation

    Energy Technology Data Exchange (ETDEWEB)

    Jubaidah, E-mail: jubaidah@student.itb.ac.id [Nuclear Physics and Biophysics Division, Department of Physics, Bandung Institute of Technology. Jl. Ganesa No. 10 Bandung – West Java, Indonesia 40132 (Indonesia); Physics Department, Faculty of Mathematics and Natural Science – State University of Medan. Jl. Willem Iskandar Pasar V Medan Estate – North Sumatera, Indonesia 20221 (Indonesia); Kurniadi, Rizal, E-mail: rijalk@fi.itb.ac.id [Nuclear Physics and Biophysics Division, Department of Physics, Bandung Institute of Technology. Jl. Ganesa No. 10 Bandung – West Java, Indonesia 40132 (Indonesia)

    2015-09-30

    Toy model is a new approximation in predicting fission yield distribution. Toy model assumes nucleus as an elastic toy consist of marbles. The number of marbles represents the number of nucleons, A. This toy nucleus is able to imitate the real nucleus properties. In this research, the toy nucleons are only influenced by central force. A heavy toy nucleus induced by a toy nucleon will be split into two fragments. These two fission fragments are called fission yield. In this research, energy entanglement is neglected. Fission process in toy model is illustrated by two Gaussian curves intersecting each other. There are five Gaussian parameters used in this research. They are scission point of the two curves (R{sub c}), mean of left curve (μ{sub L}) and mean of right curve (μ{sub R}), deviation of left curve (σ{sub L}) and deviation of right curve (σ{sub R}). The fission yields distribution is analyses based on Monte Carlo simulation. The result shows that variation in σ or µ can significanly move the average frequency of asymmetry fission yields. This also varies the range of fission yields distribution probability. In addition, variation in iteration coefficient only change the frequency of fission yields. Monte Carlo simulation for fission yield calculation using toy model successfully indicates the same tendency with experiment results, where average of light fission yield is in the range of 90fission yield is in about 135

  13. Fission yield calculation using toy model based on Monte Carlo simulation

    International Nuclear Information System (INIS)

    Toy model is a new approximation in predicting fission yield distribution. Toy model assumes nucleus as an elastic toy consist of marbles. The number of marbles represents the number of nucleons, A. This toy nucleus is able to imitate the real nucleus properties. In this research, the toy nucleons are only influenced by central force. A heavy toy nucleus induced by a toy nucleon will be split into two fragments. These two fission fragments are called fission yield. In this research, energy entanglement is neglected. Fission process in toy model is illustrated by two Gaussian curves intersecting each other. There are five Gaussian parameters used in this research. They are scission point of the two curves (Rc), mean of left curve (μL) and mean of right curve (μR), deviation of left curve (σL) and deviation of right curve (σR). The fission yields distribution is analyses based on Monte Carlo simulation. The result shows that variation in σ or µ can significanly move the average frequency of asymmetry fission yields. This also varies the range of fission yields distribution probability. In addition, variation in iteration coefficient only change the frequency of fission yields. Monte Carlo simulation for fission yield calculation using toy model successfully indicates the same tendency with experiment results, where average of light fission yield is in the range of 90fission yield is in about 135

  14. Correlation measurements of fission-fragment properties

    Directory of Open Access Journals (Sweden)

    Oberstedt A.

    2010-10-01

    Full Text Available For the development of future nuclear fission applications and for a responsible handling of nuclear waste the a-priori assessment of the fission-fragments’ heat production and toxicity is a fundamental necessity. The success of an indispensable modelling of the fission process strongly depends on a good understanding of the particular mechanism of scission, the mass fragmentation and partition of excitation energy. Experimental observables are fission-fragment properties like mass- and energy-distributions, and the prompt neutron as well as γ-ray multiplicities and emission spectra. The latter quantities should preferably be known as a function of fragment mass and excitation energy. Those data are highly demanded as published by the OECD-NEA in its high priority data request list. With the construction of the double (v, E spectrometer VERDI we aim at measuring pre- and post-neutron masses directly and simultaneously to avoid prompt neutron corrections. From the simultaneous measurement of pre- and post-neutron fission-fragment data the prompt neutron multiplicity may then be inferred fully correlated with fragment mass yield and total kinetic energy. Using an ultra-fast fission event trigger spectral prompt fission γ-ray measurements may be performed. For that purpose recently developed lanthanum-halide detectors, with excellent timing characteristics, were coupled to the VERDI spectrometer allowing for a very good discrimination of fission γ-rays and prompt neutrons due to their different time-of-flight.

  15. Fission cross section calculations for 209Bi target nucleus based on fission reaction models in high energy regions

    Directory of Open Access Journals (Sweden)

    Kaplan Abdullah

    2015-01-01

    Full Text Available Implementation of projects of new generation nuclear power plants requires the solving of material science and technological issues in developing of reactor materials. Melts of heavy metals (Pb, Bi and Pb-Bi due to their nuclear and thermophysical properties, are the candidate coolants for fast reactors and accelerator-driven systems (ADS. In this study, α, γ, p, n and 3He induced fission cross section calculations for 209Bi target nucleus at high-energy regions for (α,f, (γ,f, (p,f, (n,f and (3He,f reactions have been investigated using different fission reaction models. Mamdouh Table, Sierk, Rotating Liquid Drop and Fission Path models of theoretical fission barriers of TALYS 1.6 code have been used for the fission cross section calculations. The calculated results have been compared with the experimental data taken from the EXFOR database. TALYS 1.6 Sierk model calculations exhibit generally good agreement with the experimental measurements for all reactions used in this study.

  16. Fission decay properties of ultra neutron-rich uranium isotopes

    Indian Academy of Sciences (India)

    L Satpathy; S K Patra; R K Choudhury

    2008-01-01

    The fission decay of highly neutron-rich uranium isotopes is investigated which shows interesting new features in the barrier properties and neutron emission characteristics in the fission process. 233U and 235U are the nuclei in the actinide region in the beta stability valley which are thermally fissile and have been mainly used in reactors for power generation. The possibility of occurrence of thermally fissile members in the chain of neutron-rich uranium isotopes is examined here. The neutron number = 162 or 164 has been predicted to be magic in numerous theoretical studies carried out over the years. The series of uranium isotopes around it with = 154-172 are identified to be thermally fissile on the basis of the fission barrier and neutron separation energy systematics; a manifestation of the close shell nature of = 162 (or 164). We consider here the thermal neutron fission of a typical representative 249U nucleus in the highly neutron-rich region. Semiempirical study of fission barrier height and width shows that 250U nucleus is stable against spontaneous fission due to increase in barrier width arising out of excess neutrons. On the basis of the calculation of the probability of fragment mass yields and the microscopic study in relativistic mean field theory, this nucleus is shown to undergo exotic decay mode of thermal neutron fission (multi-fragmentation fission) whereby a number of prompt scission neutrons are expected to be simultaneously released along with the two heavy fission fragments. Such properties will have important implications in stellar evolution involving -process nucleosynthesis.

  17. The Impact of Fission on R-Process Calculations

    Science.gov (United States)

    Eichler, M.; Arcones, A.; Käppeli, R.; Korobkin, O.; Liebendörfer, M.; Martinez-Pinedo, G.; Panov, I. V.; Rauscher, T.; Rosswog, S.; Thielemann, F.-K.; Winteler, C.

    2016-01-01

    We have performed r-process calculations in neutron star mergers (NSM) and jets of magnetohydrodynamically driven (MHD) supernovae. In these very neutron-rich environments the fission model of heavy nuclei has an impact on the shape of the final abundance distribution and the second r-process peak in particular. We have studied the effect of different fission fragment mass distribution models in calculations of low-Ye ejecta, ranging from a simple parametrization to extensive statistical treatments (ABLA07). The r-process path ends when it reaches an area in the nuclear chart where fission dominates over further neutron captures. The position of this point is determined by the fission barriers and the neutron separation energies of the nuclei involved. As these values both depend on the choice of the nuclear mass model, so does the r-process path. Here we present calculations using the FRDM (Finite Range Droplet Model) and the ETFSI (Extended Thomas Fermi with Strutinsky Integral) mass model with the related TF and ETFSI fission barrier predictions. Utilizing sophisticated fission fragment distribution leads to a highly improved abundance distribution.

  18. Fission life-time calculation using a complex absorbing potential

    Directory of Open Access Journals (Sweden)

    Scamps Guillaume

    2016-01-01

    Full Text Available A comparison between the semi-classical approximation and the full quantum calculation with a complex absorbing potential is made with a model of the fission of 258Fm. The potential barrier is obtained with the constrained Skyrme HF+BCS theory. The life-time obtained by the two calculations agree with each other the difference being only by 25%.

  19. New Burnup Calculation System for Fusion-Fission Hybrid System

    International Nuclear Information System (INIS)

    Investigation of nuclear waste incineration has positively been carried out worldwide from the standpoint of environmental issues. Some candidates such as ADS, FBR are under discussion for possible incineration technology. Fusion reactor is one of such technologies, because it supplies a neutron-rich and volumetric irradiation field, and in addition the energy is higher than nuclear reactor. However, it is still hard to realize fusion reactor right now, as well known. An idea of combination of fusion and fission concepts, so-called fusion-fission hybrid system, was thus proposed for the nuclear waste incineration. Even for a relatively lower plasma condition, neutrons can be well multiplied by fission in the nuclear fuel, tritium is thus bred so as to attain its self-sufficiency, enough energy multiplication is then expected and moreover nuclear waste incineration is possible. In the present study, to realize it as soon as possible with the presently proven technology, i.e., using ITER model with the achieved plasma condition of JT60 in JAEA, Japan, a new calculation system for fusion-fission hybrid reactor including transport by MCNP and burnup by ORIGEN has been developed for the precise prediction of the neutronics performance. The author's group already has such a calculation system developed by them. But it had a problem that the cross section libraries in ORIGEN did not have a cross section library, which is suitable specifically for fusion-fission hybrid reactors. So far, those for FBR were approximately used instead in the analysis. In the present study, exact derivation of the collapsed cross section for ORIGEN has been investigated, which means it is directly evaluated from calculated track length by MCNP and point-wise nuclear data in the evaluated nuclear data file like JENDL-3.3. The system realizes several-cycle calculation one time, each of which consists of MCNP criticality calculation, MCNP fixed source calculation with a 3-dimensional precise

  20. Uncertainties in fission-product decay-heat calculations

    Energy Technology Data Exchange (ETDEWEB)

    Oyamatsu, K.; Ohta, H.; Miyazono, T.; Tasaka, K. [Nagoya Univ. (Japan)

    1997-03-01

    The present precision of the aggregate decay heat calculations is studied quantitatively for 50 fissioning systems. In this evaluation, nuclear data and their uncertainty data are taken from ENDF/B-VI nuclear data library and those which are not available in this library are supplemented by a theoretical consideration. An approximate method is proposed to simplify the evaluation of the uncertainties in the aggregate decay heat calculations so that we can point out easily nuclei which cause large uncertainties in the calculated decay heat values. In this paper, we attempt to clarify the justification of the approximation which was not very clear at the early stage of the study. We find that the aggregate decay heat uncertainties for minor actinides such as Am and Cm isotopes are 3-5 times as large as those for {sup 235}U and {sup 239}Pu. The recommended values by Atomic Energy Society of Japan (AESJ) were given for 3 major fissioning systems, {sup 235}U(t), {sup 239}Pu(t) and {sup 238}U(f). The present results are consistent with the AESJ values for these systems although the two evaluations used different nuclear data libraries and approximations. Therefore, the present results can also be considered to supplement the uncertainty values for the remaining 17 fissioning systems in JNDC2, which were not treated in the AESJ evaluation. Furthermore, we attempt to list nuclear data which cause large uncertainties in decay heat calculations for the future revision of decay and yield data libraries. (author)

  1. A model for fission-product calculations, 1

    International Nuclear Information System (INIS)

    Many fission-product cross sections remain unmeasurable thus considerable reliance must be placed upon calculational interpolation and exstrapolation from the few available measured cross sections. The vehicle, particularly for the lighter fission products, is the conventional the optical-statistical model. The applied goals generally are: capture cross sections to 7 - 10 % accuracies and inelastic-scattering cross sections to 25 - 50 %. Comparisons of recent evaluations and experimental results indicate that these goals have too often are far from met, particularly in the area of inelastic scattering, and some of the evaluated fission-product cross sections are simply physically unreasonable. An example of these discrepancies is shown in a figure. The evaluated inelastic-scattering cross sections of palladium are nearly a 100 % discrepant with observation and the isotopes are prominent fission products with large inelastic-scattering cross sections at relatively low energies. It is difficult to avoid the conclusion that the models employed in many of the evaluations are inappropriate and/or inappropriately used. (author)

  2. Neutron cross section calculations for fission-product nuclei

    International Nuclear Information System (INIS)

    To satisfy nuclear data requirements for fission-product nuclei, Hauser-Feshbach statistical calculations with preequilibrium corrections for neutron-induced reactions on isotopes of Se, Kr, Sr, Zr, Mo, Sn, Xe, and Ba between 0.001 and 20 MeV. Spherical neutron optical parameters were determined by simultaneous fits to resonance data and total cross sections. Isospin coefficients appearing in the optical potentials were determined through analysis of the behavior of s- and p-wave strengths as a function of mass for a given Z. Gamma-ray strength functions, determined through fits to stable-isotope capture data, were used in the calculation of capture cross sections and gamma-ray competition to particle emission. The resulting (n,γ), (n,n'), (n,2n), and (n,3n) cross sections, the secondary neutron emission spectra, and angular distributions calculated for 19 fission products will be averaged to provide a resulting ENDF-type fission-product neutronics file. 11 references

  3. Fusion--fission neutronics calculations for the laser solenoid

    International Nuclear Information System (INIS)

    Neutron transport calculations are presented for several laser solenoid blanket configurations containing fast-fission lattices of uranium and thorium. The presence of a small-bore pulsed magnet and a small first-wall radius results in unique neutronics characteristics relative to other fusion concepts. Parametric calculations were completed to determine the effects of increasing the pulsed magnet thickness and of varying other key blanket parameters. Attractive fissile breeding rates could be achieved for blankets with a wide range of energy multiplication under the constraints of a tritium breeding ratio of about unity and a pulsed magnet thickness of about 3 cm

  4. Dynamical calculations of nuclear fission and heavy-ion reactions

    International Nuclear Information System (INIS)

    With the goal of determining the magnitude and mechanism of nuclear dissipation from comparisons of predictions with experimental data, we describe recent calculations in a unified macroscopic-microscopic approach to large-amplitude collective nuclear motion such as occurs in fission and heavy-ion reactions. We describe the time dependence of the distribution function in phase space of collective coordinates and momenta by a generalized Fokker-Planck equation. The nuclear potential energy of deformation is calculated as the sum of repulsive Coulomb and centrifugal energies and an attractive Yukawa-plus-exponential potential, the inertia tensor is calculated for a superposition of rigid-body rotation and incompressible, nearly irrotational flow by use of the Werner-Wheeler method, and the dissipation ensor that describes the conversion of collective energy into single-particle excitation energy is calculated for two prototype mechanisms that represent opposite extremes of large and small dissipation. We solve the generalized Hamilton equations of motion for the first moments of the distribution function to obtain the mean translational fission-fragment kinetic energy and mass of a third fragment that sometimes forms between the two end fragments, as well as dynamical thresholds, capture cross sections, and ternary events in heavy-ion reactions. 33 references

  5. Decay characteristics of fission products and summation calculation

    Energy Technology Data Exchange (ETDEWEB)

    Yoshida, Tadashi [Faculty of Engineering, Musashi Institute of Technology, Tokyo (Japan)

    1999-02-01

    This paper reviews the decay characteristics of fission products on the viewpoint of summation calculation. The fission products (FPs) are accumulated in the operating power reactors. As they are neutron-rich at the time of scission, they undergo successive beta decays toward stable nuclides. To grasp the quantity of an arbitrary nuclide, fission yields, decay constants and blanching ratios of the nuclide in the same decay chain ( a mass chain of the fixed mass is sufficient) must be known. As a neutron capture increases the mass, and release of a delayed neutron decreases the mass, capture cross sections and delayed neutron emitting ratios are also required. If these values of all FP are known, the quantities such as time dependent decay heat and the delayed neutron fraction can be calculated by summation of the contribution of the nuclides. A computer code ORIGEN-2 is a typical example to compute these quantities. The more important than computer code is the data library for summation calculation which includes physical constants such as fission yields, decay constants, blanching ratio, beta and gamma energy emitted at a beta decay, delayed neutron emitting ratios, and neutron capture cross sections for more than 1000 FP nuclides. They are realized in JNDC FP Decay Data Library-Version 2 of Japan, JEF-2 by western European countries, and ENDF/B-VI of USA. The early versions (until early 80's) of these full-scale libraries showed worse agreement with experiment than the old libraries based on approximations and estimates. The application of the gross theory to beta-decay' to short-lived FPs could solve the problem. The above disagreement is explained by having dropped of high excitation levels of short lived daughter nuclides. This is called as Pandemonium Problem. The summation calculation for the gamma ray spectrum succeeded to predict the experimental value by correcting theoretical spectrum. However, there remains still an underestimate for cooling

  6. Improved calculation of the prompt fission neutron spectrum from the spontaneous fission of /sup 252/Cf: Preliminary results

    International Nuclear Information System (INIS)

    An improved calculation is presented for the prompt fission neutron spectrum N(E) from the spontaneous fission of /sup 252/Cf. In this calculation the fission-spectrum model of Madland and Nix is used, but with several improvements leading to a physically more accurate representation of the spectrum. Specifically, the contributions to N(E) from the entire fission-fragment mass and charge distributions will be calculated instead of calculating on the basis of a seven- point approximation to the peaks of these distributions as has been done in the past. Therefore, values of the energy release in fission, fission-fragment kinetic energy, and compound nucleus cross section for the inverse process will be considered on a point-by-point basis over the fragment yield distributions instead of considering averages of these quantities over the peaks of the distributions. Preliminary results will be presented and compared with a measurement, an earlier calculation, and a recent evaluation of the spectrum. 14 refs., 4 figs

  7. Fission properties for r-process nuclei

    OpenAIRE

    Erler, J.; Langanke, K; Loens, H. P.; Martínez-Pinedo, G.; Reinhard, P.-G.

    2011-01-01

    We present a systematics of fission barriers and fission lifetimes for the whole landscape of super-heavy elements (SHE), i.e. nuclei with Z>100. The fission lifetimes are also compared with the alpha-decay half-lives. The survey is based on a self-consistent description in terms of the Skyrme-Hartree-Fock (SHF) approach. Results for various different SHF parameterizations are compared to explore the robustness of the predictions. The fission path is computed by quadrupole constrained SHF. Th...

  8. Fission and Properties of Neutron-Rich Nuclei

    Science.gov (United States)

    Hamilton, Joseph H.; Ramayya, A. V.; Carter, H. K.

    2008-08-01

    Opening session. Nuclear processes in stellar explosions / M. Wiescher. In-beam [symbol]-ray spectroscopy of neutron-rich nuclei at NSCL / A. Gade -- Nuclear structure I. Shell-model structure of neutron-rich nuclei beyond [symbol]Sn / A. Covello ... [et al.]. Shell structure and evolution of collectivity in nuclei above the [symbol]Sn core / S. Sarkar and M. S. Sarkar. Heavy-ion fusion using density-constrained TDHF / A. S. Umar and V. E. Oberacker. Towards an extended microscopic theory for upper-fp shell nuclei / K. P. Drumev. Properties of the Zr and Pb isotopes near the drip-line / V. N. Tarasov ... [et al.]. Identification of high spin states in [symbol] Cs nuclei and shell model calculations / K. Li ... [et al.]. Recent measurements of spherical and deformed isomers using the Lohengrin fission-fragment spectrometer / G. S. Simpson ... [et al.] -- Nuclear structure II. Nuclear structure investigation with rare isotope spectroscopic investigations at GSI / P. Boutachkov. Exploring the evolution of the shell structures by means of deep inelastic reactions / G. de Anaelis. Probing shell closures in neutron-rich nuclei / R. Krücken for the S277 and REX-ISOLDEMINIBALL collaborations. Structure of Fe isotopes at the limits of the pf-shell / N. Hoteling ... [et al.]. Spectroscopy of K isomers in shell-stabilized trans-fermium nuclei / S. K. Tandel ... [et al.] -- Radioactive ion beam facilities. SPIRAL2 at GANIL: a world leading ISOL facility for the next decade / S. Gales. New physics at the International Facility for Antiproton and Ion Research (FAIR) next to GSI / I. Augustin ... [et al.]. Radioactive beams from a high powered ISOL system / A. C. Shotter. RlKEN RT beam factory / T. Motobayashi. NSCL - ongoing activities and future perspectives / C. K. Gelbke. Rare isotope beams at Argonne / W. F. Henning. HRIBF: scientific highlights and future prospects / J. R. Beene. Radioactive ion beam research done in Dubna / G. M. Ter-Akopian ... [et al.] -- Fission I

  9. The Criticality Calculation Of Fission Yield Of U-235 Solution And Its Radiation Dose

    International Nuclear Information System (INIS)

    The calculation assesment of fission yield of U-235 solution in the extraction and evaporation units has been performed for the prediction of that when the criticality accident occurs in the production of fuel element for the research reactor. The Grover Tuck and fission distribution probability methods are used in this case. The calculation result using the fission distribution probability methods show the fission of 2,7 x 1018 for the uranium concentration of 200 grams/litre and that of 2,5 x 1018 fissions for U of 40 grams/litre in the extraction unit. The calculation results from the evaporation unit revealed the fission of 3,1 x 1018 for 400 grams/litre uranium and 1,77 x 1018 fissions for 80 grams/litre uranium. Using the Grover Tuck calculation method give results that 8,267 x 1017 fissions and 2,878 x 1017 fissions respectively. Radiation dose of 200 gram/litre solution is about 1450,29 Rad for neutron and 4785,96 Rad for gamma ray

  10. Preliminary calculations of medium-energy fission cross sections and spectra

    International Nuclear Information System (INIS)

    Nucleon-induced fission cross sections determined from a statistical preequilibrium model are used in conjunction with a new scission-point model of fission fragment mass, charge and excitation energy distributions to produce evaporation model calculations of particle and gamma spectra and multiplicities from fission. Comparisons are made to experiment for the 14.5-MeV neutron-induced fission of 238U. In addition, calculated particle and gamma spectra will be compared with the ENDF/B library for 2- and 5-MeV neutron-induced fission of 235U and 238U, respectively. Initial predictions for these same quantities for proton-induced fission reactions at energies up to 100 MeV will be presented and discussed. 6 refs., 3 figs

  11. Experimental studies of fission properties utilized in reactor design

    International Nuclear Information System (INIS)

    Experimental studies of fission properties utilized in reactor design. A programme of experimental studies of fission parameters useful in reactor design is described including the following: (a) The periods and yields of delayed-neutron groups emitted following the neutron-induced fission of Pu241 are measured. Evidence for systematic isotopic dependence of delayed-neutron yields is presented. An experimental investigation of the relation between the time behaviour of delayed-neutron emission and the energy of the incident neutron inducing fission is described. (b) The cross-section for the inducing, of fission in Am243, Pu242 and Pu241 with neutrons in the energy range 0.030 to 1.8 MeV is measured. Emphasis is placed upon the detailed dependence of the fission cross-section on the incident-neutron energy. The absolute values of the cross-sections are given to a precision of ∼25%. (c) Detailed results of a measurement of the Pu241 fission-neutron spectrum are given, including the spectral shape and average fission-neutron energy. Techniques and methods of measuring prompt-fission-neutron spectra are described. (d) The dependence of #-v# (the average number of neutrons emitted per fission) of U235 on the incident neutron energy is measured from 100 keV to 1.6 MeV. #-v# of U238 and other fissile isotopes is compared to #-v# of U235 (thermal). The relative precision of the measurements is #>approx#1.2%. (author)

  12. Measurement and calculation of 238U fission reaction rates induced by neutrons reflected by carbon material

    International Nuclear Information System (INIS)

    To check the data of carbon material reflecting neutrons, the distribution of 238U fission reaction rates induced by D-T fusion neutrons reflected by carbon material was measured by using the small depleted uranium fission chamber and the capturing detector. For comparison, 238U fission rates without carbon material was measured too. The combined standard uncertainty of 238U fission reaction rate is 5.1%-6.4%. The measured results are consistent with the calculated ones with MCNP/4A code and ENDF/B-IV library data in the range of the error

  13. Calculation of Prompt Fission Neutron Spectra for ~(235)U (n,f)

    Institute of Scientific and Technical Information of China (English)

    2011-01-01

    The prompt fission neutron spectra for neutron-induced fission of 235U at En<5 MeV are calculated using the nuclear evaporation theory with a semi-empirical model, in which the non-constant temperature and the constant temperature related to the Fermi gas model

  14. Group Constants Generation of the Pseudo Fission Products for Fast Reactor Burnup Calculations

    Science.gov (United States)

    Gil, Choong-Sup; Kim, Do Heon; Chang, Jonghwa

    2005-05-01

    The pseudo fission products for the burnup calculations of the liquid metal fast reactor were generated. The cross-section data and fission product yield data of ENDF/B-VI were used for the pseudo fission product data of U-235, U-238, Pu-239, Pu-240, Pu-241, and Pu-242. The pseudo fission product data can be used with the KAFAX-F22 or -E66, which are the MATXS-format libraries for analyses of the liquid metal fast reactor at KAERI and were distributed through the OECD/NEA. The 80-group MATXS-format libraries of the 172 fission products were generated and the burnup chains for generation of the pseudo fission products were prepared.

  15. Pion-Induced Fission of 209Bi and 119Sn:. Measurements, Calculations, Analyses and Comparison

    Science.gov (United States)

    Rana, Mukhtar Ahmed; Sher, Gul; Manzoor, Shahid; Shehzad, M. I.

    Cross-sections for the π--induced fission of 209Bi and 119Sn have been measured using the most sensitive CR-39 solid-state nuclear track detector. In experiments, target-detector stacks were exposed to negative pions of energy 500, 672, 1068, and 1665 MeV at the Brookhaven National Laboratory, USA. An important aspect of the present paper is the comparison of pion-induced fission fragment spectra of above mentioned nuclei with the spontaneous fission fragment spectra of 252Cf. This comparison is made in terms of fission fragment track lengths in the CR-39 detectors. Measurement results are compared with calculations of Monte Carlo and statistical weight functions methods using the computer code CEM95. Agreement between measurements and calculations is fairly good for 209Bi target nuclei whereas it is indigent for the case of 119Sn. The possibilities of the trustworthy calculations, using the computer code CEM95, comparable with measurements of pion-induced fission in intermediate and heavy nuclei are explored by employing various systematics available in the code. Energy dependence of pion-induced fission in 119Sn and 209Bi is analyzed employing a newly defined parameter geometric-size-normalized fission cross-section (χfg). It is found that the collective nuclear excitations, which may lead to fission, become more probable for both 209Bi and 119Sn nuclei with increasing energy of negative pions from 500 to 1665 MeV.

  16. New Global Calculation of Nuclear Masses and Fission Barriers for Astrophysical Applications

    Science.gov (United States)

    Möller, P.; Sierk, A. J.; Bengtsson, R.; Ichikawa, T.; Iwamoto, A.

    2008-05-01

    The FRDM(1992) mass model [1] has an accuracy of 0.669 MeV in the region where its parameters were determined. For the 529 masses that have been measured since, its accuracy is 0.46 MeV, which is encouraging for applications far from stability in astrophysics. We are developing an improved mass model, the FRDM(2008). The improvements in the calculations with respect to the FRDM(1992) are in two main areas. (1) The macroscopic model parameters are better optimized. By simulation (adjusting to a limited set of now known nuclei) we can show that this actually makes the results more reliable in new regions of nuclei. (2) The ground-state deformation parameters are more accurately calculated. We minimize the energy in a four-dimensional deformation space (ɛ2, V3, V4, V6,) using a grid interval of 0.01 in all 4 deformation variables. The (non-finalized) FRDM (2008-a) has an accuracy of 0.596 MeV with respect to the 2003 Audi mass evaluation before triaxial shape degrees of freedom are included (in progress). When triaxiality effects are incorporated preliminary results indicate that the model accuracy will improve further, to about 0.586 MeV. We also discuss very large-scale fission-barrier calculations in the related FRLDM (2002) model, which has been shown to reproduce very satisfactorily known fission properties, for example barrier heights from 70Se to the heaviest elements, multiple fission modes in the Ra region, asymmetry of mass division in fission and the triple-humped structure found in light actinides. In the superheavy region we find barriers consistent with the observed half-lives. We have completed production calculations and obtain barrier heights for 5254 nuclei heavier than A = 170 for all nuclei between the proton and neutron drip lines. The energy is calculated for 5009325 different shapes for each nucleus and the optimum barrier between ground state and separated fragments is determined by use of an ``immersion'' technique.

  17. An investigation of fission models for high-energy radiation transport calculations

    International Nuclear Information System (INIS)

    An investigation of high-energy fission models for use in the HETC code has been made. The validation work has been directed checking the accuracy of the high-energy radiation transport computer code HETC to investigate the appropriate model for routine calculations, particularly for spallation neutron source applications. Model calculations are given in terms of neutron production, fission fragment energy release, and residual nuclei production for high-energy protons incident on thin uranium targets. The effect of the fission models on neutron production from thick uranium targets is also shown. (orig.)

  18. Total Absorption Spectroscopy of Fission Fragments Relevant for Reactor Antineutrino Spectra and Decay Heat Calculations

    Science.gov (United States)

    Porta, A.; Zakari-Issoufou, A.-A.; Fallot, M.; Algora, A.; Tain, J. L.; Valencia, E.; Rice, S.; Bui, V. M.; Cormon, S.; Estienne, M.; Agramunt, J.; Äystö, J.; Bowry, M.; Briz, J. A.; Caballero-Folch, R.; Cano-Ott, D.; Cucouanes, A.; Elomaa, V.-V.; Eronen, T.; Estévez, E.; Farrelly, G. F.; Garcia, A. R.; Gelletly, W.; Gomez-Hornillos, M. B.; Gorlychev, V.; Hakala, J.; Jokinen, A.; Jordan, M. D.; Kankainen, A.; Karvonen, P.; Kolhinen, V. S.; Kondev, F. G.; Martinez, T.; Mendoza, E.; Molina, F.; Moore, I.; Perez-Cerdán, A. B.; Podolyák, Zs.; Penttilä, H.; Regan, P. H.; Reponen, M.; Rissanen, J.; Rubio, B.; Shiba, T.; Sonzogni, A. A.; Weber, C.

    2016-03-01

    Beta decay of fission products is at the origin of decay heat and antineutrino emission in nuclear reactors. Decay heat represents about 7% of the reactor power during operation and strongly impacts reactor safety. Reactor antineutrino detection is used in several fundamental neutrino physics experiments and it can also be used for reactor monitoring and non-proliferation purposes. 92,93Rb are two fission products of importance in reactor antineutrino spectra and decay heat, but their β-decay properties are not well known. New measurements of 92,93Rb β-decay properties have been performed at the IGISOL facility (Jyväskylä, Finland) using Total Absorption Spectroscopy (TAS). TAS is complementary to techniques based on Germanium detectors. It implies the use of a calorimeter to measure the total gamma intensity de-exciting each level in the daughter nucleus providing a direct measurement of the beta feeding. In these proceedings we present preliminary results for 93Rb, our measured beta feedings for 92Rb and we show the impact of these results on reactor antineutrino spectra and decay heat calculations.

  19. Total Absorption Spectroscopy of Fission Fragments Relevant for Reactor Antineutrino Spectra and Decay Heat Calculations

    Directory of Open Access Journals (Sweden)

    Porta A.

    2016-01-01

    Full Text Available Beta decay of fission products is at the origin of decay heat and antineutrino emission in nuclear reactors. Decay heat represents about 7% of the reactor power during operation and strongly impacts reactor safety. Reactor antineutrino detection is used in several fundamental neutrino physics experiments and it can also be used for reactor monitoring and non-proliferation purposes. 92,93Rb are two fission products of importance in reactor antineutrino spectra and decay heat, but their β-decay properties are not well known. New measurements of 92,93Rb β-decay properties have been performed at the IGISOL facility (Jyväskylä, Finland using Total Absorption Spectroscopy (TAS. TAS is complementary to techniques based on Germanium detectors. It implies the use of a calorimeter to measure the total gamma intensity de-exciting each level in the daughter nucleus providing a direct measurement of the beta feeding. In these proceedings we present preliminary results for 93Rb, our measured beta feedings for 92Rb and we show the impact of these results on reactor antineutrino spectra and decay heat calculations.

  20. Core Physics and Kinetics Calculations for the Fissioning Plasma Core Reactor

    Science.gov (United States)

    Butler, C.; Albright, D.

    2007-01-01

    Highly efficient, compact nuclear reactors would provide high specific impulse spacecraft propulsion. This analysis and numerical simulation effort has focused on the technical feasibility issues related to the nuclear design characteristics of a novel reactor design. The Fissioning Plasma Core Reactor (FPCR) is a shockwave-driven gaseous-core nuclear reactor, which uses Magneto Hydrodynamic effects to generate electric power to be used for propulsion. The nuclear design of the system depends on two major calculations: core physics calculations and kinetics calculations. Presently, core physics calculations have concentrated on the use of the MCNP4C code. However, initial results from other codes such as COMBINE/VENTURE and SCALE4a. are also shown. Several significant modifications were made to the ISR-developed QCALC1 kinetics analysis code. These modifications include testing the state of the core materials, an improvement to the calculation of the material properties of the core, the addition of an adiabatic core temperature model and improvement of the first order reactivity correction model. The accuracy of these modifications has been verified, and the accuracy of the point-core kinetics model used by the QCALC1 code has also been validated. Previously calculated kinetics results for the FPCR were described in the ISR report, "QCALC1: A code for FPCR Kinetics Model Feasibility Analysis" dated June 1, 2002.

  1. Fission product inventory calculation by a CASMO/ORIGEN coupling program

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Do Heon; Kim, Jong Kyung [Hanyang University, Seoul (Korea, Republic of); Choi, Hang Bok; Roh, Gyu Hong; Jung, In Ha [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)

    1997-12-31

    A CASMO/ORIGEN coupling utility program was developed to predict the composition of all the fission products in spent PWR fuels. The coupling program reads the CASMO output file, modifies the ORIGEN cross section library and reconstructs the ORIGEN input file at each depletion step. In ORIGEN, the burnup equation is solved for actinides and fission products based on the fission reaction rates and depletion flux of CASMO. A sample calculation has been performed using a 14 x 14 PWR fuel assembly and the results are given in this paper. 3 refs., 1 fig., 1 tab. (Author)

  2. Calculation of prompt fission neutron spectra for 235U(n,f)

    Institute of Scientific and Technical Information of China (English)

    CHEN Yong-Jing; JIA Min; TAO Xi; QIAN Jing; LIU Ting-Jin; SHU Neng-Chuan

    2012-01-01

    The prompt fission neutron spectra for the neutron-induced fission of 235U at En < 5 MeV are calculated using nuclear evaporation theory with a semi-empirical model,in which the nonconstant and constant temperatures related to the Fermi gas model are taken into account. The calculated prompt fission neutron spectra reproduce the experimental data well.For the n(thermal)+235U reaction,the average nuclear temperature of the fission fragment,and the probability distribution of the nuclear temperature,are discussed and compared with the Los Alamos model.The energy carried away by γ rays emitted from each fragment is also obtained and the results are in good agreement with the existing experimental data.

  3. Investigation of the diffusion of atomic fission products in UC by density functional calculations

    Energy Technology Data Exchange (ETDEWEB)

    Bévillon, Émile, E-mail: emile.bevillon@yahoo.fr [IRSN, SEMIC, DPAM, LETR, Centre de Cadarache, 13115 Saint Paul Lez Durance (France); Ducher, Roland; Barrachin, Marc; Dubourg, Roland [IRSN, SEMIC, DPAM, LETR, Centre de Cadarache, 13115 Saint Paul Lez Durance (France)

    2013-03-15

    Activation energies of U and C atoms self-diffusion in UC, as well as activation energies of hetero-diffusion of fission products (FPs) are investigated by first-principles calculations. According to a previous study which showed a likely U site occupation was favoured for all the FPs, their diffusion is restricted to the uranium sublattice of UC in the present study. In this framework, long-range displacements are only possible through a concerted mechanism with a surrounding uranium vacancy. Using the apparent formation energies of the uranium vacancy defect calculated in our previous study and the classical approach used in UO{sub 2} by Andersson et al., the activation energies of the main fission products in the various stoichiometric domains have been calculated. The results are compared to those obtained with the five frequency model applied to two representative fission products, Xe and Zr. Interestingly, despite strong differences of formalism, both models provided similar activation energies.

  4. Investigation of the diffusion of atomic fission products in UC by density functional calculations

    Science.gov (United States)

    Bévillon, Émile; Ducher, Roland; Barrachin, Marc; Dubourg, Roland

    2013-03-01

    Activation energies of U and C atoms self-diffusion in UC, as well as activation energies of hetero-diffusion of fission products (FPs) are investigated by first-principles calculations. According to a previous study which showed a likely U site occupation was favoured for all the FPs, their diffusion is restricted to the uranium sublattice of UC in the present study. In this framework, long-range displacements are only possible through a concerted mechanism with a surrounding uranium vacancy. Using the apparent formation energies of the uranium vacancy defect calculated in our previous study and the classical approach used in UO2 by Andersson et al., the activation energies of the main fission products in the various stoichiometric domains have been calculated. The results are compared to those obtained with the five frequency model applied to two representative fission products, Xe and Zr. Interestingly, despite strong differences of formalism, both models provided similar activation energies.

  5. Evaluation of fission product worth margins in PWR spent nuclear fuel burnup credit calculations

    International Nuclear Information System (INIS)

    Current criticality safety calculations for the transportation of irradiated LWR fuel make the very conservative assumption that the fuel is fresh. This results in a very substantial overprediction of the actual keff of the transportation casks; in certain cases, this decreases the amount of spent fuel which can be loaded in a cask, and increases the cost of transporting the spent fuel to the repository. Accounting for the change of reactivity due to fuel depletion is usually referred to as ''burnup credit.'' The US DOE is currently funding a program aimed at establishing an actinide only burnup credit methodology (in this case, the calculated reactivity takes into account the buildup or depletion of a limited number of actinides). This work is undergoing NRC review. While this methodology is being validated on a significant experimental basis, it implicitly relies on additional margins: in particular, the absorption of neutrons by certain actinides and by all fission products is not taken into account. This provides an important additional margin and helps guarantee that the methodology is conservative provided these neglected absorption are known with reasonable accuracy. This report establishes the accuracy of fission product absorption rate calculations: (1) the analysis of European fission product worth experiments demonstrates that fission product cross-sections available in the US provide very good predictions of fission product worth; (2) this is confirmed by a direct comparison of European and US cross section evaluations; (3) accuracy of Spent Nuclear Fuel (SNF) fission product content predictions is established in a recent ORNL report where several SNF isotopic assays are analyzed; and (4) these data are then combined to establish in a conservative manner the fraction of the predicted total fission product absorption which can be guaranteed based on available experimental data

  6. Evaluation of fission product worth margins in PWR spent nuclear fuel burnup credit calculations.

    Energy Technology Data Exchange (ETDEWEB)

    Blomquist, R.N.; Finck, P.J.; Jammes, C.; Stenberg, C.G.

    1999-02-17

    Current criticality safety calculations for the transportation of irradiated LWR fuel make the very conservative assumption that the fuel is fresh. This results in a very substantial overprediction of the actual k{sub eff} of the transportation casks; in certain cases, this decreases the amount of spent fuel which can be loaded in a cask, and increases the cost of transporting the spent fuel to the repository. Accounting for the change of reactivity due to fuel depletion is usually referred to as ''burnup credit.'' The US DOE is currently funding a program aimed at establishing an actinide only burnup credit methodology (in this case, the calculated reactivity takes into account the buildup or depletion of a limited number of actinides). This work is undergoing NRC review. While this methodology is being validated on a significant experimental basis, it implicitly relies on additional margins: in particular, the absorption of neutrons by certain actinides and by all fission products is not taken into account. This provides an important additional margin and helps guarantee that the methodology is conservative provided these neglected absorption are known with reasonable accuracy. This report establishes the accuracy of fission product absorption rate calculations: (1) the analysis of European fission product worth experiments demonstrates that fission product cross-sections available in the US provide very good predictions of fission product worth; (2) this is confirmed by a direct comparison of European and US cross section evaluations; (3) accuracy of Spent Nuclear Fuel (SNF) fission product content predictions is established in a recent ORNL report where several SNF isotopic assays are analyzed; and (4) these data are then combined to establish in a conservative manner the fraction of the predicted total fission product absorption which can be guaranteed based on available experimental data.

  7. Calculation of Prompt Fission Neutron from 233U(n, f) Reaction by Multi-Modal Los Alamos Model%Calculation of Prompt Fission Neutron from 233U(n, f) Reaction by Multi-Modal Los Alamos Model

    Institute of Scientific and Technical Information of China (English)

    郑娜; 钟春来; 樊铁栓

    2012-01-01

    An attempt is made to improve the evaluation of the prompt fission neutron emis- sion from 233U(n, f) reaction for incident neutron energies below 6 MeV. The multi-modal fission approach is applied to the improved version of Los Alamos model and the point by point model. The prompt fission neutron spectra and the prompt fission neutron as a function of fragment mass (usually named "sawtooth" data) v(A) are calculated independently for the three most dominant fission modes (standard I, standard II and superlong), and the total spectra and v(A) are syn- thesized. The multi-modal parameters are determined on the basis of experimental data of fission fragment mass distributions. The present calculation results can describe the experimental data very well, and the proposed treatment is thus a useful tool for prompt fission neutron emission prediction.

  8. Methodology for fission product release calculations during an ACR-1000 end-fitting failure event

    International Nuclear Information System (INIS)

    The ACR-1000® reactor enhances and retains the proven features of the CANDU® design such as the concept of the horizontal fuel channel core. At each end of a fuel channel, there is an end-fitting incorporating a feeder connection through which pressurized coolant enters and leaves the fuel channel, where 12 fuel bundles are inserted. The safety analysis cases include postulated end-fitting failure events to assess the fission product releases from all fuel bundles which would be ejected out of the channel and oxidized in the air-steam environment under decay power. This paper presents the methodology used in assessing the fuel behaviour and the fission product releases during a postulated end-fitting failure in an ACR-1000 reactor. After the end-fitting failure, the 12 fuel bundles are ejected out of the channel and drop onto the fuelling machine vault floor. The fuel bundles are likely heavily damaged by impact and would break into small clusters of elements or fragments. To calculate the fission product releases from an individual fragment, the transient fuel temperature is numerically solved by differential heat equations; the air oxidation model is chosen for the event accordingly; and the fission product inventory and releases are estimated by computer codes ORIGEN-S, CATHENA, ELESTRES and SOURCE-IST. Finally, the total fission product releases from all fragments into containment are calculated. This methodology has been developed for ACR-1000 safety analysis, which is also applicable to CANDU. With the new methodology, the transient releases from up to 150 fission products can be estimated as detail as in fragment. In this paper, a sample calculation is also provided to show the application of the methodology in ACR-1000 safety analysis for end-fitting failure. (author)

  9. Effects of Fission Yield Data in the Calculation of Antineutrino Spectra for ^{235}U(n,fission) at Thermal and Fast Neutron Energies.

    Science.gov (United States)

    Sonzogni, A A; McCutchan, E A; Johnson, T D; Dimitriou, P

    2016-04-01

    Fission yields form an integral part of the prediction of antineutrino spectra generated by nuclear reactors, but little attention has been paid to the quality and reliability of the data used in current calculations. Following a critical review of the thermal and fast ENDF/B-VII.1 ^{235}U fission yields, deficiencies are identified and improved yields are obtained, based on corrections of erroneous yields, consistency between decay and fission yield data, and updated isomeric ratios. These corrected yields are used to calculate antineutrino spectra using the summation method. An anomalous value for the thermal fission yield of ^{86}Ge generates an excess of antineutrinos at 5-7 MeV, a feature which is no longer present when the corrected yields are used. Thermal spectra calculated with two distinct fission yield libraries (corrected ENDF/B and JEFF) differ by up to 6% in the 0-7 MeV energy window, allowing for a basic estimate of the uncertainty involved in the fission yield component of summation calculations. Finally, the fast neutron antineutrino spectrum is calculated, which at the moment can only be obtained with the summation method and may be relevant for short baseline reactor experiments using highly enriched uranium fuel. PMID:27081973

  10. Effects of Fission Yield Data in the Calculation of Antineutrino Spectra for 235U (n ,fission) at Thermal and Fast Neutron Energies

    Science.gov (United States)

    Sonzogni, A. A.; McCutchan, E. A.; Johnson, T. D.; Dimitriou, P.

    2016-04-01

    Fission yields form an integral part of the prediction of antineutrino spectra generated by nuclear reactors, but little attention has been paid to the quality and reliability of the data used in current calculations. Following a critical review of the thermal and fast ENDF/B-VII.1 235U 235 fission yields, deficiencies are identified and improved yields are obtained, based on corrections of erroneous yields, consistency between decay and fission yield data, and updated isomeric ratios. These corrected yields are used to calculate antineutrino spectra using the summation method. An anomalous value for the thermal fission yield of 86Ge generates an excess of antineutrinos at 5-7 MeV, a feature which is no longer present when the corrected yields are used. Thermal spectra calculated with two distinct fission yield libraries (corrected ENDF/B and JEFF) differ by up to 6% in the 0-7 MeV energy window, allowing for a basic estimate of the uncertainty involved in the fission yield component of summation calculations. Finally, the fast neutron antineutrino spectrum is calculated, which at the moment can only be obtained with the summation method and may be relevant for short baseline reactor experiments using highly enriched uranium fuel.

  11. Effects of Fission Yield Data in the Calculation of Antineutrino Spectra for ^{235}U(n,fission) at Thermal and Fast Neutron Energies.

    Science.gov (United States)

    Sonzogni, A A; McCutchan, E A; Johnson, T D; Dimitriou, P

    2016-04-01

    Fission yields form an integral part of the prediction of antineutrino spectra generated by nuclear reactors, but little attention has been paid to the quality and reliability of the data used in current calculations. Following a critical review of the thermal and fast ENDF/B-VII.1 ^{235}U fission yields, deficiencies are identified and improved yields are obtained, based on corrections of erroneous yields, consistency between decay and fission yield data, and updated isomeric ratios. These corrected yields are used to calculate antineutrino spectra using the summation method. An anomalous value for the thermal fission yield of ^{86}Ge generates an excess of antineutrinos at 5-7 MeV, a feature which is no longer present when the corrected yields are used. Thermal spectra calculated with two distinct fission yield libraries (corrected ENDF/B and JEFF) differ by up to 6% in the 0-7 MeV energy window, allowing for a basic estimate of the uncertainty involved in the fission yield component of summation calculations. Finally, the fast neutron antineutrino spectrum is calculated, which at the moment can only be obtained with the summation method and may be relevant for short baseline reactor experiments using highly enriched uranium fuel.

  12. Semi-empirical Calculation for Yield of 240Pu Spontaneous Fission

    Institute of Scientific and Technical Information of China (English)

    SHU; Neng-chuan; LIU; Li-le; CHEN; Xiao-song; LIU; Ting-jin; SUN; Zheng-jun; CHEN; Yong-jing; QIAN; Jing

    2012-01-01

    <正>The spontaneous fission yield has important implication in the nuclear engineering. This work used semi-empirical model to calculate its chain yield, the result shows good agreement with the measured data. There are only 3 sets of measured data, and only too gave the chain yields and cumulative yields, covering 17 chains. It is not enough to satisfy the requirement of users. So it is needed to use theoretical model to calculate the chain yield without measured data.

  13. Thermal Fission Rate Calculated Numerically by Particles Multi-passing over Saddle Point

    Institute of Scientific and Technical Information of China (English)

    LIU Ling; BAO Jing-Dong

    2004-01-01

    Langevin simulation of the particles multi-passing over the saddle point is proposed to calculate thermal fission rate. Due to finite friction and the corresponding thermal fluctuation, a backstreaming exists in the process of the particle descent from the saddle to the scission. This leads to that the diffusion behind the saddle point has influence upon the stationary flow across the saddle point. A dynamical correction factor, as a ratio of the flows of multi- and firstoverpassing the saddle point, is evaluated analytically. The results show that the fission rate calculated by the particles multi-passing over the saddle point is lower than the one calculated by the particle firstly passing over the saddle point,and the former approaches the results at the scission point.

  14. Effects of microscopic transport coefficients on fission observables calculated by the Langevin equation

    Science.gov (United States)

    Usang, M. D.; Ivanyuk, F. A.; Ishizuka, C.; Chiba, S.

    2016-10-01

    Nuclear fission is treated by using the Langevin dynamical description with macroscopic and microscopic transport coefficients (mass and friction tensors), and it is elucidated how the microscopic (shell and pairing) effects in the transport coefficients, especially their dependence on temperature, affects various fission observables. We found that the microscopic transport coefficients, calculated by linear response theory, change drastically as a function of temperature: in general, the friction increases with growing temperature while the mass tensor decreases. This temperature dependence brings a noticeable change in the mass distribution and kinetic energies of fission fragments from nuclei around 236U at an excitation energy of 20 MeV. The prescission kinetic energy decreases from 25 MeV at low temperature to about 2.5 MeV at high temperature. In contrast, the Coulomb kinetic energy increases as the temperature increases. Interpolating the microscopic transport coefficients among the various temperatures enabled our Langevin equation to use the microscopic transport coefficients at a deformation-dependent local temperature of the dynamical evolution. This allowed us to compare directly the fission observables of both macroscopic and microscopic calculations, and we found almost identical results under the conditions considered in this work.

  15. Comparisons of Neutron Cross Sections and Isotopic Composition Calculations for Fission-Product Evaluations

    Science.gov (United States)

    Kim, Do Heon; Gil, Choong-Sup; Chang, Jonghwa; Lee, Yong-Deok

    2005-05-01

    The neutron absorption cross sections for 18 fission products evaluated within the framework of the KAERI (Korea Atomic Energy Research Institute)-BNL (Brookhaven National Laboratory) international collaboration have been compared with ENDF/B-VI.7. Also, the influence of the new evaluations on the isotopic composition calculations of the fission products has been estimated through the OECD/NEA burnup credit criticality benchmarks (Phase 1B) and the LWR/Pu recycling benchmarks. These calculations were performed by WIMSD-5B with the 69-group libraries prepared from three evaluated nuclear data libraries: ENDF/B-VI.7, ENDF/B-VI.8 including the new evaluations in the resonance region covering the thermal region, and the expected ENDF/B-VII including those in the upper resonance region up to 20 MeV. For Xe-131, the composition calculated with ENDF/B-VI.8 shows a maximum difference of 5.02% compared to ENDF/B-VI.7. However, the isotopic compositions of all the fission products calculated with the expected ENDF/B-VII show no differences when compared to ENDF/B-VI.7 for the thermal reactor benchmark cases.

  16. Effect of fission yield libraries on the irradiated fuel composition in Monte Carlo depletion calculations

    International Nuclear Information System (INIS)

    Improving the prediction of radiation parameters and reliability of fuel behaviour under different irradiation modes is particularly relevant for new fuel compositions, including recycled nuclear fuel. For fast reactors there is a strong dependence of nuclide accumulations on the nuclear data libraries. The effect of fission yield libraries on irradiated fuel is studied in MONTEBURNS-MCNP5-ORIGEN2 calculations of sodium fast reactors. Fission yield libraries are generated for sodium fast reactors with MOX fuel, using ENDF/B-VII.0, JEFF3.1, original library FY-Koldobsky, and GEFY 3.3 as sources. The transport libraries are generated from ENDF/B-VII.0 and JEFF-3.1. Analysis of irradiated MOX fuel using different fission yield libraries demonstrates the considerable spread in concentrations of fission products. The discrepancies in concentrations of inert gases being ∼25%, up to 5 times for stable and long-life nuclides, and up to 10 orders of magnitude for short-lived nuclides. (authors)

  17. Calculation of the fast multiplication factor by the fission matrix method

    International Nuclear Information System (INIS)

    A variation of the Monte Carlo method to calculate an effective breeding factor of a nuclear reactor is described. The evaluation procedure of reactivity perturbations by the Monte Carlo method in the first order perturbation theory is considered. The method consists in reducing an integral neutron transport equation to a set of linear algebraic equations. The coefficients of this set are elements of a fission matrix. The fission matrix being a Grin function of the neutron transport equation, is evaluated by the Monte Carlo method. In the program realizing the suggested algorithm, the game for initial neutron energy of a fission spectrum and then for the region of neutron birth, ΔVsub(f)sup(i)has been played in proportion to the product of Σsub(f)sup(i)ΔVsub(f)sup(i), where Σsub(f)sup(i) is a macroscopic cross section in the region numbered at the birth energy. Further iterations of a space distribution of neutrons in the system are performed by the generation method. In the adopted scheme of simulation of neutron histories the emission of secondary neutrons is controlled by weights; it occurs at every collision and not only in the end on the history. The breeding factor is calculated simultaneously with the space distribution of neutron worth in the system relative to the fission process and neutron flux. Efficiency of the described procedure has been tested on the calculation of the breeding factor for the Godiva assembly, simulating a fast reactor with a hard spectrum. A high accuracy of calculations at moderate number of zones in the core and reasonable statistics has been stated

  18. Properties of fission fragments for Z =112 -116 superheavy nuclei

    Science.gov (United States)

    Kaur, Gurjit; Sandhu, Kirandeep; Sharma, Manoj K.

    2016-07-01

    The dynamical cluster decay model (DCM) is applied to understand the dynamics of 48Ca+238U,244Pu,248Cm reactions at comparable excitation energies across the barrier. To understand the capture stage of *286112 ,*292114 , and *296116 nuclei, the compound nucleus formation probability is calculated. The indication of PC Nprocess such as quasifission may occur at the capture stage of the 48Ca induced reactions. To understand this further, the comparative decay analysis of *286112 ,*292114 and *296116 , nuclei is carried out using β2 i deformations within hot optimum orientation criteria, and the calculated fission cross sections find nice agreement with available data. The fission mass distribution shows a double humped structure where a symmetric peak observed around the Sn region appears to find its genesis in a symmetric quasifission component. On the other hand, the emergence of peaks around Pb in the decay of Z =112 , 114, and 116 nuclei signify the possible presence of asymmetric quasifission. Higher and broader asymmetric quasifission peaks are observed for *296116 and *292114 nuclei as compared to *286112 nucleus. Beside this, the total kinetic energy (TKE) distribution of the decay fragments is also explored by using different proximity potentials, such as Prox-77, Prox-88, and Prox-00. Prox-88 seems to perform better and the calculated TKE values find relatively better comparison at lower angular momentum states. The possible role of different radii of the decaying nuclei is also exercised to understand the TKE ¯ dynamics of 48Ca+238U,244Pu,248Cm reactions.

  19. Calculation of the decay power of fission products considering neutron capture transformation

    International Nuclear Information System (INIS)

    The decay power of fission products has been calculated taking into consideration the neutron capture transformation of each nuclide and its beta decay. The nuclear data library contains 1114 nuclides of which 144 are stable. Neutron capture transformation is considered for 59 nuclides, 31 of which are stable. The atom number of each nuclide is calculated analytically with code DCHAIN. The effect of neutron capture transformation in the decay power of fission products was examined by varying the neutron spectrum, neutron flux, fissioning nuclide, and irradiation and cooling time. From the results obtained the following were revealed: The effect of neutron capture increases with neutron flux and irradiation time, and it becomes salient beyond 105 sec in cooling time. It is small for less than the 104 sec which is important in the design of ECCS (emergency core cooling system) of a light-water reactor. In this region the decay power changes are small, less than 0.2%, by the neutron capture for the thermal fission of 235U irradiated for one year to thermal neutron flux 3 x 1013 n/cm2/sec. The effect of neutron capture has peaks around cooling time 106 sec and 108 sec; it is negligible beyond 109 sec. The changes in decay power are 2.4%, 10.5% and 0.2% at cooling time 106 sec, 108 sec and 109 sec, respectively, in the above irradiation. Around 106 sec, the change in decay power is mainly from the contributions of 134Cs (17%), sup(148m)Pm(60%) and 148Pm(14%). Around 108 sec 134Cs(98%) alone contributes to the change in decay power. (author)

  20. Contribution to decay heat calculation: fission product mean beta and gamma assessment

    International Nuclear Information System (INIS)

    Following a reactor shutdown, after the fission chain process has completely faded out, a significant quantity of energy (around seven per cent of the total power of the reactor) continues to be generated in the core. This is known as residual power or decay heat. The principal source of this energy is due to the radioactive decay of fission products and is at any time equal to the sum of the powers released by these different nuclei (P = Σ = Pi). Each of the powers Pi is the product of three terms: the concentration of the relevant nuclide, its decay constant and its mean decay energy. The evaluation of the first two term is straightforward. On the other hand the evaluation of the mean energies presents some difficulties due to a lack of data in beta and gamma spectra of some fission products. This study intends, after a critical analysis of the current method of evaluation of the mean energies, to propose a new model for this calculation. The new model tested on several well known nuclides, has been proved correct and precise. It has then been applied to approximatively sixty nuclides among the lesser known ones. The results obtained have lead to a better prediction of both beta and gamma ray components of the residual power. Consequently, this new model, which allows to take into account the lack of beta branching ratio corresponding to the highest levels of the product nucleus in the beta decay reaction, can be adopted to replace the current method, for calculation of the mean energies of fission products, especially in the case of the lesser known nuclides

  1. Dependence of Fission-Fragment Properties On Excitation Energy For Neutron-Rich Actinides

    Directory of Open Access Journals (Sweden)

    Ramos D.

    2016-01-01

    Isotopic fission yields of 250Cf, 244Cm, 240Pu, 239Np and 238U are presented in this work. With this information, the average number of neutrons as a function of the atomic number of the fragments is calculated, which reflects the impact of nuclear structure around Z=50, N=80 on the production of fission fragments. The characteristics of the Super Long, Standard I, Standard II, and Standard III fission channels were extracted from fits of the fragment yields for different ranges of excitation energy. The position and contribution of the fission channels as function of excitation energy are presented.

  2. Dependence of Fission-Fragment Properties On Excitation Energy For Neutron-Rich Actinides

    Science.gov (United States)

    Ramos, D.; Rodríguez-Tajes, C.; Caamaño, M.; Farget, F.; Audouin, L.; Benlliure, J.; Casarejos, E.; Clement, E.; Cortina, D.; Delaune, O.; Derkx, X.; Dijon, A.; Doré, D.; Fernández-Domínguez, B.; de France, G.; Heinz, A.; Jacquot, B.; Navin, A.; Paradela, C.; Rejmund, M.; Roger, T.; Salsac, M. D.; Schmitt, C.

    2016-03-01

    Experimental access to full isotopic fragment distributions is very important to determine the features of the fission process. However, the isotopic identification of fission fragments has been, in the past, partial and scarce. A solution based on the use of inverse kinematics to study transfer-induced fission of exotic actinides was carried out at GANIL, resulting in the first experiment accessing the full identification of a collection of fissioning systems and their corresponding fission fragment distribution. In these experiments, a 238U beam at 6.14 AMeV impinged on a carbon target to produce fissioning systems from U to Am by transfer reactions, and Cf by fusion reactions. Isotopic fission yields of 250Cf, 244Cm, 240Pu, 239Np and 238U are presented in this work. With this information, the average number of neutrons as a function of the atomic number of the fragments is calculated, which reflects the impact of nuclear structure around Z=50, N=80 on the production of fission fragments. The characteristics of the Super Long, Standard I, Standard II, and Standard III fission channels were extracted from fits of the fragment yields for different ranges of excitation energy. The position and contribution of the fission channels as function of excitation energy are presented.

  3. Comparative studies of actinide and sub-actinide fission cross section calculation from MCNP6 and TALYS

    Energy Technology Data Exchange (ETDEWEB)

    Perkasa, Y. S. [Department of Physics, Sunan Gunung Djati State Islamic University Bandung, Jl. A.H Nasution No. 105 Cibiru, Bandung (Indonesia); Waris, A., E-mail: awaris@fi.itb.ac.id; Kurniadi, R., E-mail: awaris@fi.itb.ac.id; Su' ud, Z., E-mail: awaris@fi.itb.ac.id [Nuclear Physics and Biophysics Research Division, Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesa No. 10 Bandung 40132 (Indonesia)

    2014-09-30

    Comparative studies of actinide and sub-actinide fission cross section calculation from MCNP6 and TALYS have been conducted. In this work, fission cross section resulted from MCNP6 prediction will be compared with result from TALYS calculation. MCNP6 with its event generator CEM03.03 and LAQGSM03.03 have been validated and verified for several intermediate and heavy nuclides fission reaction data and also has a good agreement with experimental data for fission reaction that induced by photons, pions, and nucleons at energy from several ten of MeV to about 1 TeV. The calculation that induced within TALYS will be focused mainly to several hundred MeV for actinide and sub-actinide nuclides and will be compared with MCNP6 code and several experimental data from other evaluator.

  4. Calculated irradiation response of materials using fission reactor (HFIR, ORR, and EBR-II) neutron spectra

    Energy Technology Data Exchange (ETDEWEB)

    Gabriel, T.A.; Bishop, B.L.; Wiffen, F.W.

    1979-08-01

    In order to plan radiation damage experiments in fission reactors keyed toward fusion reactor applications, it is necessary to have available for these facilities displacement per atom (dpa) and gas production rates for many potential materials. This report supplies such data for the elemental constituents of alloys of interest to the United States fusion reactor alloy development program. The calculations are presented for positions of interest in the HFIR, ORR, and EBR-II reactors. DPA and gas production rates in alloys of interest can be synthesized from these results.

  5. Calculation for fission decay from heavy ion reactions at intermediate energies

    Energy Technology Data Exchange (ETDEWEB)

    Blaich, T.; Begemann-Blaich, M.; Fowler, M.M.; Wilhelmy, J.B. (Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)); Britt, H.C.; Fields, D.J.; Hansen, L.F.; Namboodiri, M.N.; Sangster, T.C. (Lawrence Livermore National Laboratory, Livermore, California 94550 (United States)); Fraenkel, Z. (Weizmann Institute of Science, 76100 Rehovot (Israel))

    1992-02-01

    A detailed deexcitation calculation is presented for target residues resulting from intermediate-energy heavy ion reactions. The model involves an intranuclear cascade, subsequent fast nucleon emission, and final decay by statistical evaporation including fission. Results are compared to data from bombardments with Fe and Nb projectiles on targets of Ta, Au, and Th at 100 MeV/nucleon. The majority of observable features are reproduced with this simple approach, making obvious the need for involving new physical phenomena associated with multifragmentation or other collective dissipation mechanisms.

  6. Sub-barrier resonance fission and its effects on fission fragment properties, exemplified on 234,238U(n,f

    Directory of Open Access Journals (Sweden)

    Oberstedt S.

    2013-03-01

    Full Text Available The correlation between the sub-barrier resonant behaviour of fission crosssection of non-fissile actinides (pre-scission stage and the visible fluctuations of their fission fragment and prompt neutron data (post-scission stage around the incident energies of sub-barrier resonances is outlined and supported by quantitative results for two fissioning systems 234,238U(n,f. These quantitative results refer to both stages of the fission process: a The pre-scission stage including the calculation of neutron induced cross-sections with focus on fission. Calculations are done in the frame of the refined statistical model for fission with sub-barrier effects also extended to take into account the multi-modal fission. b The post-scission stage including the prompt neutron emission treated in the frame of the Point-by-Point model. Total quantities characterizing the fission fragments and the prompt neutrons obtained by averaging the Point-by-Point results as a function of fragment over the fission fragment distributions reveal variations around the energies of sub-barrier resonances in the fission crosssection.

  7. Fission dynamics within time-dependent Hartree-Fock: deformation-induced fission

    CERN Document Server

    Goddard, P M; Rios, A

    2015-01-01

    Background: Nuclear fission is a complex large-amplitude collective decay mode in heavy nuclei. Microscopic density functional studies of fission have previously concentrated on adiabatic approaches based on constrained static calculations ignoring dynamical excitations of the fissioning nucleus, and the daughter products. Purpose: To explore the ability of dynamic mean-field methods to describe fast fission processes beyond the fission barrier, using the nuclide $^{240}$Pu as an example. Methods: Time-dependent Hartree-Fock calculations based on the Skyrme interaction are used to calculate non-adiabatic fission paths, beginning from static constrained Hartree-Fock calculations. The properties of the dynamic states are interpreted in terms of the nature of their collective motion. Fission product properties are compared to data. Results: Parent nuclei constrained to begin dynamic evolution with a deformation less than the fission barrier exhibit giant-resonance-type behaviour. Those beginning just beyond the ...

  8. Delayed neutron spectra and their uncertainties in fission product summation calculations

    Energy Technology Data Exchange (ETDEWEB)

    Miyazono, T.; Sagisaka, M.; Ohta, H.; Oyamatsu, K.; Tamaki, M. [Nagoya Univ. (Japan)

    1997-03-01

    Uncertainties in delayed neutron summation calculations are evaluated with ENDF/B-VI for 50 fissioning systems. As the first step, uncertainty calculations are performed for the aggregate delayed neutron activity with the same approximate method as proposed previously for the decay heat uncertainty analyses. Typical uncertainty values are about 6-14% for {sup 238}U(F) and about 13-23% for {sup 243}Am(F) at cooling times 0.1-100 (s). These values are typically 2-3 times larger than those in decay heat at the same cooling times. For aggregate delayed neutron spectra, the uncertainties would be larger than those for the delayed neutron activity because much more information about the nuclear structure is still necessary. (author)

  9. Structure properties of ${}^{226}$Th and ${}^{256,258,260}$Fm fission fragments: mean field analysis with the Gogny force

    OpenAIRE

    Dubray, N.; Goutte, H.; Delaroche, J.-P.

    2007-01-01

    The constrained Hartree-Fock-Bogoliubov method is used with the Gogny interaction D1S to calculate potential energy surfaces of fissioning nuclei ${}^{226}$Th and ${}^{256,258,260}$Fm up to very large deformations. The constraints employed are the mass quadrupole and octupole moments. In this subspace of collective coordinates, many scission configurations are identified ranging from symmetric to highly asymmetric fragmentations. Corresponding fragment properties at scission are derived yield...

  10. Electron-capture delayed fission properties of 242Es

    International Nuclear Information System (INIS)

    Electron-capture delayed fission of 242Es produced via the 233U(14N,5n)242Es reaction at 87 MeV (on target) was observed to decay with a half-life of 11±3 s, consistent with the reported α-decay half-life of 242Es of 16-4+6 s. The mass-yield distribution of the fission fragments is highly asymmetric. The average pre-neutron emission total kinetic energy of the fragments was measured to be 183±18 MeV. Based on the ratio of the measured number of fission events to the measured number of α decays from the electron-capture daughter 242Cf (100% α branch), the probability of delayed fission was determined to be 0.006±0.002. This value for the delayed fission probability fits the experimental trend of increasing delayed fission probability with increasing Q value for electron capture. (c) 2000 The American Physical Society

  11. Results of fission products β decay properties measurement performed with a total absorption spectrometer

    Directory of Open Access Journals (Sweden)

    Zakari-Issoufou A.-A.

    2014-03-01

    Full Text Available β-decay properties of fission products are very important for applied reactor physics, for instance to estimate the decay heat released immediately after the reactor shutdown and to estimate the ν¯$\\bar \

  12. Fission and Surface Source Iteration Scheme with Source Splitting in Domain Decomposition Monte Carlo Calculation

    Energy Technology Data Exchange (ETDEWEB)

    Jo, Yu Gwon; Cho, Nam Zin [KAIST, Daejeon (Korea, Republic of)

    2014-10-15

    The OLG iteration scheme uses overlapping regions for each local problem solved by continuous-energy MC calculation to reduce errors in inaccurate boundary conditions (BCs) that are caused by discretization in space, energy, and angle. However, the overlapping region increases computational burdens and the discretized BCs for continuous-energy MC calculation result in an inaccurate global p-CMFD solution. On the other hand, there also have been several studies on the direct domain decomposed MC calculation where each processor simulates particles within its own domain and exchanges the particles crossing the domain boundary between processors with certain frequency. The efficiency of this method depends on the message checking frequency and the buffer size. Furthermore, it should overcome the load-imbalance problem for better parallel efficiency. Recently, fission and surface source (FSS) iteration method based on banking both fission and surface sources for the next iteration (i.e., cycle) was proposed to give exact BCs for non overlapping local problems in domain decomposition and tested in one-dimensional continuous-energy reactor problems. In this paper, the FSS iteration method is combined with a source splitting scheme to reduce the load imbalance problem and achieve global variance reduction. The performances are tested on a two dimensional continuous-energy reactor problem with domain-based parallelism and compared with the FSS iteration without source splitting. Numerical results show the improvements of the FSS iteration with source splitting. This paper describes the FSS iteration scheme in the domain decomposition method and proposes the FSS iteration combined with the source splitting based on the number of sampled sources, reducing the load-imbalance problem in domain-based parallelism and achieving global variance reduction.

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

  14. Implementation in the reaction code system EMPIRE-2.19 of an advanced formalism for fission cross-section calculation

    International Nuclear Information System (INIS)

    Full text: The implementation in the reaction code system EMPIRE-2.19 of an advanced formalism for fission cross-section calculation has been completed. The formalism is based on the optical model for fission and can be applied for nuclei exhibiting double- or triple-humped barrier starting from sub-barrier excitation energies. The optical model for fission, initially developed to describe the resonant structure of the fission cross section at sub-barrier excitation energies due to the vibrational states in the second well of a double-humped fission barrier, was extended to light actinides by including the relations for the transmission coefficients through a complex triple-humped fission barrier. The real part of the fission barrier is parameterised as a function of the nucleus deformation by five smoothly joined parabolas. The imaginary potential is introduced only in the deformation range corresponding to the second well because the tertiary well is supposed to be shallow enough to neglect the damping of class III vibrational states. The transition states are assumed to be rotational states built on vibrational or non-collective band-heads. As the excitation energy increases, the shell effect, which causes the splitting of the outer barrier, diminishes and the outer humps lump into a single one. Therefore, in the present formalism, triple-humped barriers are associated only to the discrete transition states; the contribution of continuum to the fission coefficients is calculated considering a double-humped barrier. The parameters of the second single barrier equivalent with the outer humps are being determined from the condition of equal transmission coefficients. The saddle-point transition states in continuum are described by level densities (BCS below the critical energy and a modified version of Fermi Gas above) accounting for collective enhancements specific to the nuclear shape asymmetry at each saddle point . The neutron cross sections of 232Th in the

  15. Calculation of 239Pu fission observables in an event-by-event simulation

    Energy Technology Data Exchange (ETDEWEB)

    Vogt, R; Randrup, J; Pruet, J; Younes, W

    2010-03-31

    The increased interest in more exclusive fission observables has demanded more detailed models. We describe a new computational model, FREYA, that aims to meet this need by producing large samples of complete fission events from which any observable of interest can then be extracted consistently, including any interesting correlations. The various model assumptions are described and the potential utility of the model is illustrated. As a concrete example, we use formal statistical methods, experimental data on neutron production in neutron-induced fission of {sup 239}Pu, along with FREYA, to develop quantitative insights into the relation between reaction observables and detailed microscopic aspects of fission. Current measurements of the mean number of prompt neutrons emitted in fission taken together with less accurate current measurements for the prompt post-fission neutron energy spectrum, up to the threshold for multi-chance fission, place remarkably fine constraints on microscopic theories.

  16. Testing actinide fission yield treatment in CINDER90 for use in MCNP6 burnup calculations

    International Nuclear Information System (INIS)

    Most of the development of the MCNPX/6 burnup capability focused on features that were applied to the Boltzman transport or used to prepare coefficients for use in CINDER90, with little change to CINDER90 or the CINDER90 data. Though a scheme exists for best solving the coupled Boltzman and Bateman equations, the most significant approximation is that the employed nuclear data are correct and complete. Thus, the CINDER90 library file contains 60 different actinide fission yields encompassing 36 fissionable actinides (thermal, fast, high energy and spontaneous fission). Fission reaction data exists for more than 60 actinides and as a result, fission yield data must be approximated for actinides that do not possess fission yield information. Several types of approximations are used for estimating fission yields for actinides which do not possess explicit fission yield data. The objective of this study is to test whether or not certain approximations of fission yield selection have any impact on predictability of major actinides and fission products. Further we assess which other fission products, available in MCNP6 Tier 3, result in the largest difference in production. Because the CINDER90 library file is in ASCII format and therefore easily amendable, we assess reasons for choosing, as well as compare actinide and major fission product prediction for the H. B. Robinson benchmark for, three separate fission yield selection methods: (1) the current CINDER90 library file method (Base); (2) the element method (Element); and (3) the isobar method (Isobar). Results show that the three methods tested result in similar prediction of major actinides, Tc-99 and Cs-137; however, certain fission products resulted in significantly different production depending on the method of choice

  17. Fission fragment properties from a microscopic approach with the Gogny force

    International Nuclear Information System (INIS)

    Potential energy surfaces are calculated in the elongation-asymmetry plane, with nuclear shapes ranging from sphericity to very large deformations, using the Hartree-Fock-Bogoliubov method and the Gogny nucleon-nucleon effective interaction (parameterization D1S), for the 226Th and 256,258,260Fm Fissioning systems. In order to discriminate between pre- and post-scission configurations, we define a criterion based on the nuclear density. Using this criterion, a big number of scission configurations are identified, and several fragment properties are extracted from them, namely fragment deformations, deformation energies, energy partitioning, neutron binding energies at scission, charge polarization, total fragment kinetic energies and neutron emission multiplicities. (authors)

  18. The statistical model calculation of prompt neutron spectra from spontaneous fission of {sup 244}Cm and {sup 246}Cm

    Energy Technology Data Exchange (ETDEWEB)

    Gerasimenko, B.F. [V.G. Khlopin Radium Inst., Saint Peterburg (Russian Federation)

    1997-03-01

    The calculations of integral spectra of prompt neutrons of spontaneous fission of {sup 244}Cm and {sup 246}Cm were carried out. The calculations were done by the Statistical Computer Code Complex SCOFIN applying the Hauser-Feschbach method as applied to the description of the de-excitation of excited fission fragments by means of neutron emission. The emission of dipole gamma-quanta from these fragments was considered as a competing process. The average excitation energy of a fragment was calculated by two-spheroidal model of tangent fragments. The density of levels in an excited fragment was calculated by the Fermi-gas model. The quite satisfactory agreement was reached between theoretical and experimental results obtained in frames of Project measurements. The calculated values of average multiplicities of neutron number were 2,746 for {sup 244}Cm and 2,927 for {sup 246}Cm that was in a good accordance with published experimental figures. (author)

  19. Spontaneous fission

    International Nuclear Information System (INIS)

    Recent experimental results for spontaneous fission half-lives and fission fragment mass and kinetic-energy distributions and other properties of the fragments are reviewed and compared with recent theoretical models. The experimental data lend support to the existence of the predicted deformed shells near Z = 108 and N = 162. Prospects for extending detailed studies of spontaneous fission properties to elements beyond hahnium (element 105) are considered. (orig.)

  20. SPY: a new scission-point model based on microscopic inputs to predict fission fragment properties

    Energy Technology Data Exchange (ETDEWEB)

    Panebianco, Stefano; Lemaître, Jean-Francois; Sida, Jean-Luc [CEA Centre de Saclay, Gif-sur-Ivette (France); Dubray, Noëel [CEA, DAM, DIF, Arpajon (France); Goriely, Stephane [Institut d' Astronomie et d' Astrophisique, Universite Libre de Bruxelles, Brussels (Belgium)

    2014-07-01

    Despite the difficulty in describing the whole fission dynamics, the main fragment characteristics can be determined in a static approach based on a so-called scission-point model. Within this framework, a new Scission-Point model for the calculations of fission fragment Yields (SPY) has been developed. This model, initially based on the approach developed by Wilkins in the late seventies, consists in performing a static energy balance at scission, where the two fragments are supposed to be completely separated so that their macroscopic properties (mass and charge) can be considered as fixed. Given the knowledge of the system state density, averaged quantities such as mass and charge yields, mean kinetic and excitation energy can then be extracted in the framework of a microcanonical statistical description. The main advantage of the SPY model is the introduction of one of the most up-to-date microscopic descriptions of the nucleus for the individual energy of each fragment and, in the future, for their state density. These quantities are obtained in the framework of HFB calculations using the Gogny nucleon-nucleon interaction, ensuring an overall coherence of the model. Starting from a description of the SPY model and its main features, a comparison between the SPY predictions and experimental data will be discussed for some specific cases, from light nuclei around mercury to major actinides. Moreover, extensive predictions over the whole chart of nuclides will be discussed, with particular attention to their implication in stellar nucleosynthesis. Finally, future developments, mainly concerning the introduction of microscopic state densities, will be briefly discussed. (author)

  1. Fission barriers and half-lives

    International Nuclear Information System (INIS)

    The authors briefly review the development of theoretical models for the calculation of fission barriers and half-lives. They focus on how results of actual calculations in a unified macroscopic-microscopic approach provide an interpretation of the mechanisms behind some of the large number of phenomena observed in fission. As instructive examples they choose studies of the rapidly varying fission properties of elements at the end of the periodic system

  2. Shielding calculation of a hot cell for the processing of fission products

    International Nuclear Information System (INIS)

    A dose rate estimation is made for an operator of a lead wall, fission products processing hot cell, in a distance of 50 cm from the emission source, at Brazilian Institute of Nuclear Engineering (IEN). (L.C.J.A.)

  3. Experimental evidence for the separability of compound-nucleus and fragment properties in fission

    CERN Document Server

    Schmidt, Karl-Heinz; Ricciardi, Maria Valentina

    2007-01-01

    The large body of experimental data on nuclear fission is analyzed with a semi-empirical ordering scheme based on the macro-microscopic approach and the separability of compound-nucleus and fragment properties on the fission path. We apply the statistical model to the non-equilibrium descent from saddle to scission, taking the influence of dynamics into account by an early freeze out. The present approach reveals a large portion of common features behind the variety of the complex observations made for the different systems. General implications for out-of-equilibrium processes are mentioned.

  4. Results of fission products β decay properties measurement performed with a total absorption spectrometer

    Science.gov (United States)

    Zakari-Issoufou, A.-A.; Porta, A.; Fallot, M.; Algora, A.; Tain, J. L.; Valencia, E.; Rice, S.; Agramunt, J.; Äystö, J.; Bowry, M.; Bui, V. M.; Caballero-Folch, R.; Cano-Ott, D.; Eloma, V.; Estévez, E.; Farrelly, G. F.; Garcia, A.; Gelletly, W.; Gomez-Hornillos, M. B.; Gorlychev, V.; Hakala, J.; Jokinen, A.; Jordan, M. D.; Kankainen, A.; Kondev, F. G.; Martinez, T.; Mendoza, E.; Molina, F.; Moore, I.; Perez, A.; Podolyak, Zs.; Penttilä, H.; Regan, P. H.; Rissanen, J.; Rubio, B.; Weber, C.

    2014-03-01

    β-decay properties of fission products are very important for applied reactor physics, for instance to estimate the decay heat released immediately after the reactor shutdown and to estimate the bar ν flux emitted. An accurate estimation of the decay heat and the bar ν emitted flux from reactors, are necessary for purposes such as reactors operation safety and non-proliferation. In order to improve the precision in the prediction for these quantities, the bias due to the Pandemonium effect affecting some important fission product data has to be corrected. New measurements of fission products β-decay, not sensitive to this effect, have been performed with a Total Absorption Spectrometer (TAS) at the JYFL facility of Jyväskylä. An overview of the TAS technique and first results from the 2009 campaign will be presented.

  5. Fifth International Conference on Fission and Properties of Neutron-Rich Nuclei

    CERN Document Server

    Ramayya, A V; ICFN5

    2014-01-01

    These proceedings are the fifth in the series of International Conferences covering fission and properties of neutron-rich nuclei, which are at the forefront of nuclear research. The time interval of 5 years between each conference allows for significant new results to be achieved. Recently, world leaders in theory and experiments in research and the development of new facilities for research presented their latest results in areas such as synthesis of superheavy elements, new facilities for and recent results with radioactive ion beams, structure of neutron-rich nuclei, nuclear fission process, fission yields and nuclear astrophysics. This book is a major source of the latest research in these areas and plans for the future. The conference brought together a unique group of over 100 speakers including leaders from the major nuclear laboratories in Canada, China, France, Finland, Germany, Italy, Japan, Russia, Switerzland and the US along with leading research scientists from around the world.

  6. TRANCS, a computer code for calculating fission product release from high temperature gas-cooled reactor fuel, (2)

    International Nuclear Information System (INIS)

    This report describes the calculation procedure of the TRANCS code, which deals with fission product transport in fuel rod of high temperature gas-cooled reactor (HTGR). The fundamental equation modeled in the code is a cylindrical one-dimensional diffusion equation with generation and decay terms, and the non-stationary solution of the equation is obtained numerically by a finite difference method. The generation terms consist of the diffusional release from coated fuel particles, recoil release from outer-most coating layer of the fuel particle and generation due to contaminating uranium in the graphite matrix of the fuel compact. The decay term deals with neutron capture as well as beta decay. Factors affecting the computation error has been examined, and further extention of the code has been discussed in the fields of radial transport of fission products from graphite sleeve into coolant helium gas and axial transport in the fuel rod. (author)

  7. Calculational Models for Quantitative Evaluation of Proliferation Protection for Fissionable Materials

    International Nuclear Information System (INIS)

    This work is devoted to the development of calculational models, on the basis of which it is possible to evaluate proliferation protection for various fissionable materials. The main physical, kinematic and thermal processes that take place in a hypothetical nuclear explosive device (HNED) are simulated. Consideration is referred both to gun-type and implosion-type HNED. The objective of the gun-type HNED model is to estimate the maximum speed at which subcritical masses can be assembled. At the basis of the model it is laid the assumption that the movement of the projectile in the barrel is uniformly accelerated. To estimate maximum allowable explosive gas pressure the model of A. V. Gadolin (proposed in 1852 year) is used (1). The addition of spontaneous neutron source (for example, 232U with beryllium admixture) into nuclear material (U) in order to provide a premature initiation of chain reaction (pre-detonation) was analyzed. Required neutron source strength and fraction of 232U with beryllium admixture for a pre-detonation were evaluated. The principle design of implosion-type HNED is based on the model which was proposed by Doctor G. Kessler (2). The implosion-type HNED consists of a central plutonium charge surrounded by spherical layers of natural uranium, aluminum and chemical high explosive (HE). To protect nuclear material (Pu) it is suggested (2) to add some amount of radioactive isotope (238Pu), the alpha decay heat of which could overheat HNED and render it non-functional. When heated up, HNED loses its effectiveness mainly due to the high-temperature instability of HE (meltdown, pyrolysis and self-ignition). A calculational model of non-stationary warm-up of implosive-type HNED has been developed in order to evaluate the rate of loss of its effectiveness for different isotopic compositions of plutonium and for different methods of heat removal. The paper presents the obtained results in numerical studies of the transient behavior of temperature

  8. Calculational Models for Quantitative Evaluation of Proliferation Protection for Fissionable Materials

    Energy Technology Data Exchange (ETDEWEB)

    Shmelev, A.N.; Kulikov, E.G.; Apse, V.A.; Kulikov, G.G. [Moscow Engineering Physics Institute (State University), Kashirskoe shosse 31, Moscow, 115409 (Russian Federation)

    2009-06-15

    This work is devoted to the development of calculational models, on the basis of which it is possible to evaluate proliferation protection for various fissionable materials. The main physical, kinematic and thermal processes that take place in a hypothetical nuclear explosive device (HNED) are simulated. Consideration is referred both to gun-type and implosion-type HNED. The objective of the gun-type HNED model is to estimate the maximum speed at which subcritical masses can be assembled. At the basis of the model it is laid the assumption that the movement of the projectile in the barrel is uniformly accelerated. To estimate maximum allowable explosive gas pressure the model of A. V. Gadolin (proposed in 1852 year) is used (1). The addition of spontaneous neutron source (for example, {sup 232}U with beryllium admixture) into nuclear material (U) in order to provide a premature initiation of chain reaction (pre-detonation) was analyzed. Required neutron source strength and fraction of {sup 232}U with beryllium admixture for a pre-detonation were evaluated. The principle design of implosion-type HNED is based on the model which was proposed by Doctor G. Kessler (2). The implosion-type HNED consists of a central plutonium charge surrounded by spherical layers of natural uranium, aluminum and chemical high explosive (HE). To protect nuclear material (Pu) it is suggested (2) to add some amount of radioactive isotope ({sup 238}Pu), the alpha decay heat of which could overheat HNED and render it non-functional. When heated up, HNED loses its effectiveness mainly due to the high-temperature instability of HE (meltdown, pyrolysis and self-ignition). A calculational model of non-stationary warm-up of implosive-type HNED has been developed in order to evaluate the rate of loss of its effectiveness for different isotopic compositions of plutonium and for different methods of heat removal. The paper presents the obtained results in numerical studies of the transient behavior

  9. Calculated molecular properties of polycyclic aromatic hydrocarbons

    Energy Technology Data Exchange (ETDEWEB)

    Hites, R.A.; Simonsick, W.J. Jr.

    1987-01-01

    This volume contains a compilation of calculated molecular properties for 272 polycyclic aromatic hydrocarbons (PAH) and monomethylated PAH, listed in sequence according to their increasing molecular weight. The Chemical Abstracts Registry number is also included for easy reference. The molecular properties were calculated using the semiempirical MDCO method with geometric optimization. These parameters include the heats of formation, the frontier orbital energies, the electronic and nuclear energies, the dipole moment, and the net atomic charges on each atom. The shape parameter and the length/breadth ratio from the optimized geometries is also computed.

  10. Fission properties of Po isotopes in different macroscopic-microscopic models

    Science.gov (United States)

    Bartel, J.; Pomorski, K.; Nerlo-Pomorska, B.; Schmitt, Ch

    2015-11-01

    Fission-barrier heights of nuclei in the Po isotopic chain are investigated in several macroscopic-microscopic models. Using the Yukawa-folded single-particle potential, the Lublin-Strasbourg drop (LSD) model, the Strutinsky shell-correction method to yield the shell corrections and the BCS theory for the pairing contributions, fission-barrier heights are calculated and found in quite good agreement with the experimental data. This turns out, however, to be only the case when the underlying macroscopic, liquid-drop (LD) type, theory is well chosen. Together with the LSD approach, different LD parametrizations proposed by Moretto et al are tested. Four deformation parameters describing respectively elongation, neck-formation, reflectional-asymmetric, and non-axiality of the nuclear shape thus defining the so called modified Funny Hills shape parametrization are used in the calculation. The present study clearly demonstrates that nuclear fission-barrier heights constitute a challenging and selective tool to discern between such different macroscopic approaches.

  11. A calculation on the diffusion and release behavior of fission products in the first and second OGL-1 fuel sleeves

    International Nuclear Information System (INIS)

    Based on the Fick's law the computer program FPDR has been developed to calculate the one-dimensional diffusion and release behavior of fission products in the graphite sleeves of the first and second OGL-1 fuel assembly. Through the comparison between the measured and calculated penetration profiles, the diffusion coefficient of 90Sr in the first fuel sleeve has been estimated to be (2 -- 5) x 10-13 m2/s; those of 137Cs and 90Sr in the second fuel sleeve around or larger than 1 x 10-12 m2/s, and --10-14 m2/s, respectively. The release of 90Sr from the second fuel sleeve is negligible; that of 137Cs depends linearly on its diffusion coefficient if the coefficient is larger than 10-12 m2/s, but practically does not depend on its evaporation parameter. (author)

  12. PADLOC: a one-dimensional computer program for calculating coolant and plateout fission product concentrations. [HTGR

    Energy Technology Data Exchange (ETDEWEB)

    Hudritsch, W.W.; Smith, P.D.

    1977-11-01

    The one-dimensional computer program PADLOC is designed to analyze steady-state and time-dependent plateout of fission products in an arbitrary network of pipes. The problem solved is one of mass transport of impurities in a fluid, including the effects of sources in the fluid and in the plateout surfaces, convection along the flow paths, decay, adsorption on surfaces (plateout), and desorption from surfaces. These phenomena are governed by a system of coupled, nonlinear partial differential equations. The solution is achieved by (a) linearizing the equations about an approximate solution, employing a Newton Raphson iteration technique, (b) employing a finite difference solution method with an implicit time integration, and (c) employing a substructuring technique to logically organize the systems of equations for an arbitrary flow network.

  13. Calculational study on neutron kinetics and thermodynamics of a gaseous core fission reactor. Doctoral thesis

    Energy Technology Data Exchange (ETDEWEB)

    Kuijper, J.C.

    1992-01-01

    The aim of the authors' work was to investigate the static and dynamic properties of a GCFR with oscillating (moving) fuel gas. A simplified schematic diagram of such a GCFR, similar to the concept of Kistemaker (Kis78a), is shown. It consists of a graphite cylinder of, say, 2 m diameter and 10 m length, filled with a mixture of uranium and carbon fluorides (UCF) at high temperature in ionized state, in chemical and thermodynamical equilibrium with the graphite cylinder wall (Kis78a, Kis86, Kle87). The cylindrical gas space is divided into an active 'core' region, surrounded by an effective (thick) neutron reflector, and a so-called 'expander' region, surrounded by a much less effective (thinner or with neutron poison) neutron reflector. In operation, part of the fuel gas oscillates back and forth between core and expander region. The investigation requires the study of neutron statics, neutron kinetics, reactor gas thermodynamics and gas dynamics, resulting in a combined calculational model, containing these aspects. In order to achieve this the authors followed a step-by-step approach.

  14. Calculation of steam-water injector properties

    Science.gov (United States)

    Pavlicek, Petr; Linhart, Jiri

    2014-08-01

    The topic of this article is a calculation of steam-water injector properties using simplified one dimensional global model. In this case the injector is used as combined mixing heat exchanger and water pump. It mixes steam with water and inject water into an area with a set back-pressure. At the exit only liquid phase is present, which is caused by a shock wave which occurs in highly wet steam.

  15. TRANCS, a computer code for calculating fission product release from high temperature gas-cooled reactor fuel, (1)

    International Nuclear Information System (INIS)

    The computer program, TRANCS, has been developed for evaluating the fractional release of long-lived fission products from coated fuel particles. This code numerically gives the non-stationary solution of the diffusion equation with birth and decay terms. The birth term deals with the fissile material in the fuel kernel, the contamination in the coating layers and the fission-recoil transfer from the kernel into the buffer layer; and the decay term deals with effective decay not only due to beta decay but also due to neutron capture, if appropriate input data are given. The code calculates the concentration profile, the release to birth rates (R/B), and the release and residual fractions in the coated fuel particle. Results obtained numerically have been in good agreement with the corresponding analytical solutions after the Booth model. Thus, the validity of the present code was confirmed, and further undate of the code has been discussed for extention of its computation scopes and models. (author)

  16. Prompt Neutrons from Fission

    International Nuclear Information System (INIS)

    A survey is given of the present state of knowledge of the spectrum, angular distribution and number of prompt fission neutrons, as functions of incident neutron energy and individual fragment mass, for low-energy fission. The energy spectrum of prompt neutrons has been found to be of the same form (nearly Maxwellian) for many different types of fission. It has been shown that this type of spectrum is to be expected on the basis of evaporation from moving fragments, and theoretical predictions of the spectrum agree very accurately with experimental data. Some data are now available on the variation of the neutron spectrum with fragment mass and angle of emission. Only recently has it become possible to take accurate data on the angular distribution of the neutrons. It appears that the neutrons have the angular distribution to be expected if emitted almost isotropically from the moving fragments, with a possibility that some small fraction are not emitted in this way, but directly from the fissioning nuclide. Much work has been done on the variation of fission neutron number v with incident neutron energy for neutron-induced fission. The neutron number increases roughly linearly with energy, with a slope of about 0.15 n/MeV. There is now evidence that this slope changes somewhat with energy. This change must be associated with other changes in the-fission process. The most interesting recent discovery concerning fission neutrons is the strong dependence of neutron number on individual fragment mass. The data are being rapidly improved by means of the newer techniques of determining fragment mass yields from velocity and pulse-height data, and of determining neutron yields from cumulative mass yields. There is evidence of similar dependence of neutron yield on fragment mass in a number of cases. It has been suggested that this property is directly connected with the deformability of the fragments, and in particular with the near-spherical shapes of magic

  17. Thermal fission rates with temperature dependent fission barriers

    OpenAIRE

    Zhu, Yi; Pei, Junchen

    2016-01-01

    The fission processes of thermal excited nuclei are conventionally studied by statistical models which rely on inputs of phenomenological level densities and potential barriers. Therefore the microscopic descriptions of spontaneous fission and induced fission are very desirable for a unified understanding of various fission processes. We propose to study the fission rates, at both low and high temperatures, with microscopically calculated temperature-dependent fission barriers and collective ...

  18. Seminar on Fission VI

    Science.gov (United States)

    Wagemans, Cyriel; Wagemans, Jan; D'Hondt, Pierre

    2008-04-01

    Topical reviews. Angular momentum in fission / F. Gönnenwein ... [et al.]. The processes of fusion-fission and quasi-fission of heavy and super-heavy nuclei / M. G. Itkis ... [et al.] -- Fission cross sections and fragment properties. Minor-actinides fission cross sections and fission fragment mass yields via the surrogate reaction technique / B. Jurado ... [et al.]. Proton-induced fission on actinide nuclei at medium energy / S. Isaev ... [et al.]. Fission cross sections of minor actinides and application in transmutation studies / A. Letourneau ... [et al.]. Systematics on even-odd effects in fission fragments yields: comparison between symmetric and asymmetric splits / F. Rejmund, M Caamano. Measurement of kinetic energy distributions, mass and isotopic yields in the heavy fission products region at Lohengrin / A. Bail ... [et al.] -- Ternary fission. On the Ternary [symbol] spectrum in [symbol]Cf(sf) / M. Mutterer ... [et al.]. Energy degrader technique for light-charged particle spectroscopy at LOHENGRIN / A. Oberstedt, S. Oberstedt, D. Rochman. Ternary fission of Cf isotopes / S. Vermote ... [et al.]. Systematics of the triton and alpha particle emission in ternary fission / C. Wagemans, S. Vermote, O. Serot -- Neutron emission in fission. Scission neutron emission in fission / F.-J. Hambsch ... [et al.]. At and beyond the Scission point: what can we learn from Scission and prompt neutrons? / P. Talou. Fission prompt neutron and gamma multiplicity by statistical decay of fragments / S. Perez-Martin, S. Hilaire, E. Bauge -- Fission theory. Structure and fission properties of actinides with the Gogny force / H. Goutte ... [et al.]. Fission fragment properties from a microscopic approach / N. Dubray, H. Goutte, J.-P. Delaroche. Smoker and non-smoker neutron-induced fission rates / I. Korneev ... [et al.] -- Facilities and detectors. A novel 2v2E spectrometer in Manchester: new development in identification of fission fragments / I. Tsekhanovich ... [et al

  19. Thermal fission rates with temperature dependent fission barriers

    CERN Document Server

    Zhu, Yi

    2016-01-01

    \\item[Background] The fission processes of thermal excited nuclei are conventionally studied by statistical models which rely on inputs of phenomenological level densities and potential barriers. Therefore the microscopic descriptions of spontaneous fission and induced fission are very desirable for a unified understanding of various fission processes. \\item[Purpose] We propose to study the fission rates, at both low and high temperatures, with microscopically calculated temperature-dependent fission barriers and mass parameters. \\item[Methods] The fission barriers are calculated by the finite-temperature Skyrme-Hartree-Fock+BCS method. The mass parameters are calculated by the temperature-dependent cranking approximation. The thermal fission rates can be obtained by the imaginary free energy approach at all temperatures, in which fission barriers are naturally temperature dependent. The fission at low temperatures can be described mainly as a barrier-tunneling process. While the fission at high temperatures ...

  20. Ternary fission

    Indian Academy of Sciences (India)

    M Balasubramaniam; K R Vijayaraghavan; C Karthikraj

    2015-09-01

    We present the ternary fission of 252Cf and 236U within a three-cluster model as well as in a level density approach. The competition between collinear and equatorial geometry is studied by calculating the ternary fragmentation potential as a function of the angle between the lines joining the stationary middle fragment and the two end fragments. The obtained results for the 16O accompanying ternary fission indicate that collinear configuration is preferred to equatorial configuration. Further, for all the possible third fragments, the potential energy surface (PES) is calculated corresponding to an arrangement in which the heaviest and the lightest fragments are considered at the end in a collinear configuration. The PES reveals several possible ternary modes including true ternary modes where the three fragments are of similar size. The complete mass distributions of Si and Ca which accompanied ternary fission of 236U is studied within a level density picture. The obtained results favour several possible ternary combinations.

  1. Theory of neutron emission in fission

    International Nuclear Information System (INIS)

    Following a summary of the observables in neutron emission in fission, a brief history is given of theoretical representations of the prompt fission neutron spectrum N(E) and average prompt neutron multiplicity bar νp. This is followed by descriptions, together with examples, of modern approaches to the calculation of these quantities including recent advancements. Emphasis will be placed upon the predictability and accuracy of the modern approaches. In particular, the dependence of N(E) and bar νp on the fissioning nucleus and its excitation energy will be discussed, as will the effects of and competition between first-, second- and third-chance fission in circumstances of high excitation energy. Finally, properties of neutron-rich (fission-fragment) nuclei are discussed that must be better known to calculate N(E) and bar νp with higher accuracy than is currently possible

  2. Calculated Bulk Properties of the Actinide Metals

    DEFF Research Database (Denmark)

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

    1978-01-01

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

  3. Thermodynamics mechanisms of fission product retention in nuclear plants illustrated by the properties of the HTR reactor

    International Nuclear Information System (INIS)

    Starting from the first law of thermodynamics, the theoretical principles for the description of interactions between fission products and other materials are derived step by step, using fundamental terms such as phase equilibria, mixtures and solutions. Thereafter, the concepts of Onsager's theory of irreversible thermodynamics are introduced. They serve as an example of modelling fission product transport with special respect to thermochemical properties. In the last chapter real technical concepts for fission product retention are evaluated using thermodynamic criteria. A fine distinction is performed between barrier-, filter- and sinkmechanisms for retention-purposes. One important result is, that a barrier-concept alone doesn't meet the challenge of nuclear power operation without the probability of hazardous accidents. The work is finished by a proposal to improve the fission product retention capabilities of HTR fuel-elements in combination with a coating of the fuel-pebbles. (orig./DG)

  4. Activation Energy for Fission

    Energy Technology Data Exchange (ETDEWEB)

    Seaborg, Glenn T.

    1952-08-29

    The experimentally determined exponential dependence of spontaneous fission rate on Z{sup 2}/A has been used to derive an expression for the dependence of the fission activation energy on Z{sup 2}/A. This expression has been used to calculate the activation energy for slow neutron induced fission and photofission. The correlation with the experimental data on these types of fission seems to be quite good.

  5. Development of an integrated fission product release and transport code for spatially resolved full-core calculations of V/HTRs

    Energy Technology Data Exchange (ETDEWEB)

    Xhonneux, Andre, E-mail: a.xhonneux@fz-juelich.de [Forschungszentrum Jülich, 52425 Jülich (Germany); Institute for Reactor Safety and Reactor Technology RWTH-Aachen, 52064 Aachen (Germany); Allelein, Hans-Josef [Forschungszentrum Jülich, 52425 Jülich (Germany); Institute for Reactor Safety and Reactor Technology RWTH-Aachen, 52064 Aachen (Germany)

    2014-05-01

    The computer codes FRESCO-I, FRESCO-II, PANAMA and SPATRA developed at Forschungszentrum Jülich in Germany in the early 1980s are essential tools to predict the fission product release from spherical fuel elements and the TRISO fuel performance, respectively, under given normal or accidental conditions. These codes are able to calculate a conservative estimation of the source term, i.e. quantity and duration of radionuclide release. Recently, these codes have been reversed engineered, modernized (FORTRAN 95/2003) and combined to form a consistent code named STACY (Source Term Analysis Code System). STACY will later become a module of the V/HTR Code Package (HCP). In addition, further improvements have been implemented to enable more detailed calculations. For example the distinct temperature profile along the pebble radius is now taken into account and coated particle failure rates can be calculated under normal operating conditions. In addition, the absolute fission product release of an V/HTR pebble bed core can be calculated by using the newly developed burnup code Topological Nuclide Transformation (TNT) replacing the former rudimentary approach. As a new functionality, spatially resolved fission product release calculations for normal operating conditions as well as accident conditions can be performed. In case of a full-core calculation, a large number of individual pebbles which follow a random path through the reactor core can be simulated. The history of the individual pebble is recorded, too. Main input data such as spatially resolved neutron fluxes and fluid dynamics data are provided by the VSOP code. Capabilities of the FRESCO-I and SPATRA code which allow for the simulation of the redistribution of fission products within the primary circuit and the deposition of fission products on graphitic and metallic surfaces are also available in STACY. In this paper, details of the STACY model and first results for its application to the 200 MW(th) HTR

  6. Calculation of Beta Decay Half-Lives and Delayed Neutron Branching Ratio of Fission Fragments with Skyrme-QRPA

    Directory of Open Access Journals (Sweden)

    Minato Futoshi

    2016-01-01

    Full Text Available Nuclear β-decay and delayed neutron (DN emission is important for the r-process nucleosynthesis after the freeze-out, and stable and safe operation of nuclear reactors. Even though radioactive beam facilities have enabled us to measure β-decay and branching ratio of neutron-rich nuclei apart from the stability line in the nuclear chart, there are still a lot of nuclei which one cannot investigate experimentally. In particular, information on DN is rather scarce than that of T1/2. To predict T1/2 and the branching ratios of DN for next JENDL decay data, we have developed a method which comprises the quasiparticle-random-phase-approximation (QRPA and the Hauser-Feshbach statistical model (HFSM. In this work, we calculate fission fragments with T1/2 ≤ 50 sec. We obtain the rms deviation from experimental half-life of 3:71. Although the result is still worse than GT2 which has been adopted in JENDL decay data, DN spectra are newly calculated. We also discuss further subjects to be done in future for improving the present approach and making next generation of JENDL decay data.

  7. Burnup calculations of light water-cooled pressure tube blanket for a fusion-fission hybrid reactor

    Energy Technology Data Exchange (ETDEWEB)

    Zu, Tiejun, E-mail: tiejun@mail.xjtu.edu.cn; Wu, Hongchun; Zheng, Youqi; Cao, Liangzhi

    2014-06-15

    Highlights: • Detailed burnup calculations are performed on pressurized water cooled blankets with pressure tube assemblies. • The blanket is fueled with simple fuel, namely spent nuclear fuel discharged from light water reactors or natural uranium oxide. • The refueling strategies are proposed, and the uranium resource utilization rate can reach 5–6%. - Abstract: A fusion-fission hybrid reactor (FFHR) with pressure tube blanket has recently been proposed based on an ITER-type tokamak fusion neutron source and the well-developed pressurized water cooling technologies. In this paper, detailed burnup calculations are carried out on an updated blanket. Two different blankets respectively fueled with the spent nuclear fuel (SNF) discharged from light water reactors (LWRs) or natural uranium oxide is investigated. In the first case, a three-batch out-to-in refueling strategy is designed. In the second case, some SNF assemblies are loaded into the blanket to help achieve tritium self-sufficiency. And a three-batch in-to-out refueling strategies is adopted to realize direct use of natural uranium oxide fuel in the blanket. The results show that only about 80 tonnes of SNF or natural uranium are needed every 1500 EFPD (Equivalent Full Power Day) with a 3000 MWth output and tritium self-sufficiency (TBR > 1.15), while the required maximum fusion powers are lower than 500 MW for both the two cases. Based on the proposed refueling strategies, the uranium utilization rate can reach about 4.0%.

  8. Calculation of Beta Decay Half-Lives and Delayed Neutron Branching Ratio of Fission Fragments with Skyrme-QRPA

    Science.gov (United States)

    Minato, Futoshi

    2016-06-01

    Nuclear β-decay and delayed neutron (DN) emission is important for the r-process nucleosynthesis after the freeze-out, and stable and safe operation of nuclear reactors. Even though radioactive beam facilities have enabled us to measure β-decay and branching ratio of neutron-rich nuclei apart from the stability line in the nuclear chart, there are still a lot of nuclei which one cannot investigate experimentally. In particular, information on DN is rather scarce than that of T1/2. To predict T1/2 and the branching ratios of DN for next JENDL decay data, we have developed a method which comprises the quasiparticle-random-phase-approximation (QRPA) and the Hauser-Feshbach statistical model (HFSM). In this work, we calculate fission fragments with T1/2 ≤ 50 sec. We obtain the rms deviation from experimental half-life of 3:71. Although the result is still worse than GT2 which has been adopted in JENDL decay data, DN spectra are newly calculated. We also discuss further subjects to be done in future for improving the present approach and making next generation of JENDL decay data.

  9. Fifty years of nuclear fission: Nuclear data and measurements series

    Energy Technology Data Exchange (ETDEWEB)

    Lynn, J.E.

    1989-06-01

    This report is the written version of a colloquium first presented at Argonne National Laboratory in January 1989. The paper begins with an historical preamble about the events leading to the discovery of nuclear fission. This leads naturally to an account of early results and understanding of the fission phenomena. Some of the key concepts in the development of fission theory are then discussed. The main theme of this discussion is the topography of the fission barrier, in which the interplay of the liquid-drop model and nucleon shell effects lead to a wide range of fascinating phenomena encompassing metastable isomers, intermediate-structure effects in fission cross-sections, and large changes in fission product properties. It is shown how study of these changing effects and theoretical calculations of the potential energy of the deformed nucleus have led to broad qualitative understanding of the nature of the fission process. 54 refs., 35 figs.

  10. Electron-capture delayed fission properties of neutron-deficient einsteinium nuclei

    International Nuclear Information System (INIS)

    Electron-capture delayed fission (ECDF) properties of neutron-deficient einsteinium isotopes were investigated using a combination of chemical separations and on-line radiation detection methods. 242Es was produced via the 233U(14N,5n)242Es reaction at a beam energy of 87 MeV (on target) in the lab system, and was found to decay with a half-life of 11 ± 3 seconds. The ECDF of 242Es showed a highly asymmetric mass distribution with an average pre-neutron emission total kinetic energy (TKE) of 183 ± 18 MeV. The probability of delayed fission (PDF) was measured to be 0.006 ± 0.002. In conjunction with this experiment, the excitation functions of the 233U(14N,xn)247-xEs and 233U(15N,xn)248-xEs reactions were measured for 243Es, 244Es and 245Es at projectile energies between 80 MeV and 100 MeV

  11. Electronic structure calculations of atomic transport properties in uranium dioxide: influence of strong correlations

    International Nuclear Information System (INIS)

    Uranium dioxide UO2 is the standard nuclear fuel used in pressurized water reactors. During in-reactor operation, the fission of uranium atoms yields a wide variety of fission products (FP) which create numerous point defects while slowing down in the material. Point defects and FP govern in turn the evolution of the fuel physical properties under irradiation. In this study, we use electronic structure calculations in order to better understand the fuel behavior under irradiation. In particular, we investigate point defect behavior, as well as the stability of three volatile FP: iodine, krypton and xenon. In order to take into account the strong correlations of uranium 5f electrons in UO2, we use the DFT+U approximation, based on the density functional theory. This approximation, however, creates numerous metastable states which trap the system and induce discrepancies in the results reported in the literature. To solve this issue and to ensure the ground state is systematically approached as much as possible, we use a method based on electronic occupancy control of the correlated orbitals. We show that the DFT+U approximation, when used with electronic occupancy control, can describe accurately point defect and fission product behavior in UO2 and provide quantitative information regarding point defect transport properties in the oxide fuel. (author)

  12. Statistical model calculations of pre-scission neutron multiplicity for the heavy ion induced fusion-fission reactions with actinide target 232Th

    Directory of Open Access Journals (Sweden)

    Thakur Meenu

    2015-01-01

    Full Text Available The reaction mechanism of 19F + 232Th and 28Si + 232Th systems populating the near-super-heavy compound nuclei 251Es and 260Rf respectively are investigated using neutron multiplicity as a probe. The prescission neutron multiplicities of these compound nuclei are calculated at different excitation energies using a statistical model code. These calculations are performed using the Bohr-Wheeler transition state fission width as well as the dissipative dynamical fission width based on the Kramers’ prescription. For 19F + 232Th system, the measured yield of pre-scission is compared with the statistical model calculations for the decay of a compound nucleus in the excitation energy range of 54-90 MeV. The comparison between the measured and the calculated values indicates that the Bohr-Wheeler fission width underestimates the pre-scission neutron yield and a large amount of dissipation strength is required to reproduce the experimental pre-scission neutron multiplicities. The excitation energy dependence of the fitted values of the dissipation coefficient is also discussed. In addition, exploratory statistical model calculations of pre-scission neutron multiplicity for the 28Si + 232Th system are presented in the above range of excitation energy.

  13. Properties of the platinoid fission products during vitrification of high-level radioactive waste

    Science.gov (United States)

    Gong, W.; Lutze, W.; Perez-Cardenas, F.; Matlack, K. S.; Pegg, I. L.

    2006-05-01

    the prototypical off-gas treatment system. In the course of several weeks of testing, a total mass of 28,500 kg of glass was produced and sampled. The effect of operating conditions on the behavior of the platinoids was evaluated, including mixing the melt by bubbling with air vs. not bubbling, and the effects of reducing conditions (by adding sugar to the feed). Tests were conducted with Ru, Rh, Pd (0.17% total oxides) or Ru only (0.09 wt%) in the final glass product. The fractions of the platinoids discharged with the glass, deposited in the melter, and/or released to the off-gas were calculated from the analytical data. In addition, mathematical modeling of the distribution and movement of platinoid crystals within the melt was conducted for various furnace operating conditions. This modeling captured the flow, electrical, and thermal fields within the melt and included coupling of the local material properties to the local temperature. The experimental data on platinoid particle size and morphology were used to provide input for modeling their flow and sedimentation behavior with the objective of estimating accumulation rates and spatial distributions. The modeled deposition of the crystals was found to be uneven, with piles in the corners and thicker layers on slanted bottom surfaces. Consequently, contiguous electrical shorting paths could develop more quickly than what would be assumed based on uniform deposition. This paper will present the results from the experimental and modeling work and discuss their implications for melter lifetime estimation.

  14. Measurement of energy dependence of fission fragment angular anisotropy for resonance neutron induced fission of 235U aligned target

    International Nuclear Information System (INIS)

    The results of the experiment on measuring the energy dependence of fission fragment angular anisotropy in resonance neutron induced fission of 235U aligned target in energy region up to 42 eV are presented. The agreement with the data of Pattenden and Postma in resonances is good enough, while the theoretical curve, calculated using the R-matrix multilevel two fission channel approach, does not seem to describe the energy dependence of fission fragment angular anisotropy property. The necessity of taking into account the interference between levels with different spins is discussed. 11 refs., 2 figs

  15. Fission barriers and probabilities of spontaneous fission for elements with Z$\\geq$100

    CERN Document Server

    Baran, A; Reinhard, P -G; Robledo, L M; Staszczak, A; Warda, M

    2015-01-01

    This is a short review of methods and results of calculations of fission barriers and fission half-lives of even-even superheavy nuclei. An approvable agreement of the following approaches is shown and discussed: The macroscopic-microscopic approach based on the stratagem of the shell correction to the liquid drop model and a vantage point of microscopic energy density functionals of Skyrme and Gogny type selfconsistently calculated within Hartree-Fock-Bogoliubov method. Mass parameters are calculated in the Hartree-Fock-Bogoliubov cranking approximation. A short part of the paper is devoted to the nuclear fission dynamics. We also discuss the predictive power of Skyrme functionals applied to key properties of the fission path of $^{266}$Hs. It applies the standard techniques of error estimates in the framework of a $\\chi^2$ analysis.

  16. To fission or not to fission

    CERN Document Server

    Pomorski, Krzysztof; Ivanyuk, Fedir A

    2016-01-01

    The fission-fragments mass-yield of 236U is obtained by an approximate solution of the eigenvalue problem of the collective Hamiltonian that describes the dynamics of the fission process whose degrees of freedom are: the fission (elongation), the neck and the mass-asymmetry mode. The macroscopic-microscopic method is used to evaluate the potential energy surface. The macroscopic energy part is calculated using the liquid drop model and the microscopic corrections are obtained using the Woods-Saxon single-particle levels. The four dimensional modified Cassini ovals shape parametrization is used to describe the shape of the fissioning nucleus. The mass tensor is taken within the cranking-type approximation. The final fragment mass distribution is obtained by weighting the adiabatic density distribution in the collective space with the neck-dependent fission probability. The neck degree of freedom is found to play a significant role in determining that final fragment mass distribution.

  17. Structural study and properties of peraluminous formulations for the fission products and minor actinides confinement

    International Nuclear Information System (INIS)

    In this work, peraluminous glasses (lack of alkaline and alkaline earth ions regarding aluminum) are under study to assess the potentiality of these matrices to confine fission products and minor actinides (FPA) at higher rate than current R7T7 glass (18,5 wt % FPA). The first part of this work aims at studying the physical and chemical properties of complex peraluminous glasses containing increasing FPA rate (18.5 to 32 wt %) to compare them with the specifications. The very low crystallization tendency of complex glasses containing up to 22.5 wt % as well as the very good chemical durability observed are major assets. The other part focuses on the lanthanides incorporation in simplified glass compositions in the SiO2-B2O3-Al2O3-Na2O-CaO-Ln2O3 system (Ln = Nd or La). The glass homogeneity and devitrification tendency are investigated at different scales by XRD, SEM, TEM and structural techniques such as NMR (MAS, MQMAS, REDOR, HMQC, DHMQC) and neodymium optical spectroscopy that appear very powerful to determine the lanthanides structural role regarding aluminum and describe more precisely the structural organization of peraluminous network, as still unknown in such systems. The glass homogeneity was demonstrated in a large composition domain and new structural data were put in evidence at high lanthanides content. (author)

  18. On nonadiabatic SCF calculations of molecular properties

    OpenAIRE

    Fernández, Francisco M.

    2009-01-01

    We argue that the dynamic extended molecular orbital (DEMO) method may be less accurate than expected because the motion of the center of mass was not properly removed prior to the SCF calculation. Under such conditions the virial theorem is a misleading indication of the accuracy of the wavefunction.

  19. Properties and calculations of multi parton processes

    International Nuclear Information System (INIS)

    Methods are studied and developed to calculate multi-jet final states. Jets are streams of hadrons moving more or less in the same direction, resulting from fragmentation of partons (i.e. quarks and gluons) originating from large angle scattering of partons in proton-antiproton collisions. The study of jets at colliders is a direct test of the QCD description of the strong interactions. Furthermore accurate calculations of multi-jet final states may reveal new and interesting physics hidden in the background of these states. In ch. 2 the parton model is described, the application of perturbative calculations is given and the shortcomings of the approach are given. In ch.'s 3 and 4 the Weyl-van der Waerden spinor calculus, which makes optimal use of the fact that in the calculations all partons are taken massless thus reducing a lot of algebra which is necessary in more conventional spinor calculus, is presented and the recursion relations are applied in the actual calculations of multi-parton matrix elements in ch.'s 5, 6, 7 and 8. The Parke-Taylor conjecture, which gives the matrix element for the scattering of two gluons to an arbitrary number of gluons for special helicity of the gluons, and related conjectures are proven. The validity of the conjecture is important because approximate formulae for multi gluon processes are based upon it. The proof is extended to processes involving a quark pair with or without a vector boson (ch. 5). In ch. 6 the soft gluon behaviour of multi-parton processes is examined. A number of factorization processes are proven for scattering amplitudes with an arbitrary number of gluons. The subject of ch.'s 7 and 8 is the explicit calculation of multi-parton helicity amplitudes. Ch. 8 is concerned with n-gluon scattering, n< B, while in ch. 8 the process involving a vector boson and up to 5 partons is calculated. (H.W.). 97 refs.; 2 figs.; 3 tabs. schemes

  20. Numerical calculations of magnetic properties of nanostructures

    CERN Document Server

    Kapitan, Vitalii; Nefedev, Konstantin

    2015-01-01

    Magnetic force microscopy and scanning tunneling microscopy data could be used to test computer numerical models of magnetism. The elaborated numerical model of a face-centered lattice Ising spins is based on pixel distribution in the image of magnetic nanostructures obtained by using scanning microscope. Monte Carlo simulation of the magnetic structure model allowed defining the temperature dependence of magnetization; calculating magnetic hysteresis curves and distribution of magnetization on the surface of submonolayer and monolayer nanofilms of cobalt, depending on the experimental conditions. Our developed package of supercomputer parallel software destined for a numerical simulation of the magnetic-force experiments and allows obtaining the distribution of magnetization in one-dimensional arrays of nanodots and on their basis. There has been determined interpretation of magneto-force microscopy images of magnetic nanodots states. The results of supercomputer simulations and numerical calculations are in...

  1. Fission product yields

    International Nuclear Information System (INIS)

    Data are summed up necessary for determining the yields of individual fission products from different fissionable nuclides. Fractional independent yields, cumulative and isobaric yields are presented here for the thermal fission of 235U, 239Pu, 241Pu and for fast fission (approximately 1 MeV) of 235U, 238U, 239Pu, 241Pu; these values are included into the 5th version of the YIELDS library, supplementing the BIBFP library. A comparison is made of experimental data and possible improvements of calculational methods are suggested. (author)

  2. Intermediate energy nuclear fission

    International Nuclear Information System (INIS)

    Nuclear fission has been investigated with the double-kinetic-energy method using silicon surface barrier detectors. Fragment energy correlation measurements have been made for U, Th and Bi with bremsstrahlung of 600 MeV maximum energy. Distributions of kinetic energy as a function of fragment mass are presented. The results are compared with earlier photofission data and in the case of bismuth, with calculations based on the liquid drop model. The binary fission process in U, Yb, Tb, Ce, La, Sb, Ag and Y induced by 600 MeV protons has been investigated yielding fission cross sections, fragment kinetic energies, angular correlations and mass distributions. Fission-spallation competition calculations are used to deduce values of macroscopic fission barrier heights and nuclear level density parameter values at deformations corresponding to the saddle point shapes. We find macroscopic fission barriers lower than those predicted by macroscopic theories. No indication is found of the Businaro Gallone limit expected to occur somewhere in the mass range A = 100 to A = 140. For Ce and La asymmetric mass distributions similar to those in the actinide region are found. A method is described for the analysis of angular correlations between complementary fission products. The description is mainly concerned with fission induced by medium-energy protons but is applicable also to other projectiles and energies. It is shown that the momentum and excitation energy distributions of cascade residuals leading to fission can be extracted. (Author)

  3. Calculation of some properties of the vacuum

    OpenAIRE

    Wang, Z. G.

    2002-01-01

    In this article, we calculate the dressed quark propagator with the flat bottom potential in the framework of the rain-bow Schwinger-Dyson equation, which is determined by mean field approximation of the global colour model lagrangian. The dressed quark propagator exhibits a dynamical symmetry breaking phenomenon and gives a constituent quark mass about 392 MeV, which is close to the value of commonly used constituent quark mass in the chiral quark model. Then based on the dressed quark propa...

  4. Thermal fission rates with temperature dependent fission barriers

    Science.gov (United States)

    Zhu, Yi; Pei, J. C.

    2016-08-01

    Background: The fission processes of thermal excited nuclei are conventionally studied by statistical models which rely on inputs of phenomenological level densities and potential barriers. Therefore the microscopic descriptions of spontaneous fission and induced fission are very desirable for a unified understanding of various fission processes. Purpose: We propose to study the fission rates, at both low and high temperatures, with microscopically calculated temperature-dependent fission barriers and collective mass parameters. Methods: The fission barriers are calculated by the finite-temperature Skyrme-Hartree-Fock+BCS method. The mass parameters are calculated by the temperature-dependent cranking approximation. The thermal fission rates can be obtained by the imaginary free energy approach at all temperatures, in which fission barriers are naturally temperature dependent. The fission at low temperatures can be described mainly as a barrier-tunneling process. While the fission at high temperatures has to incorporate the reflection above barriers. Results: Our results of spontaneous fission rates reasonably agree with other studies and experiments. The temperature dependencies of fission barrier heights and curvatures have been discussed. The temperature dependent behaviors of mass parameters have also been discussed. The thermal fission rates from low to high temperatures with a smooth connection have been given by different approaches. Conclusions: Since the temperature dependencies of fission barrier heights and curvatures, and the mass parameters can vary rapidly for different nuclei, the microscopic descriptions of thermal fission rates are very valuable. Our studies without free parameters provide a consistent picture to study various fissions such as that in fast-neutron reactors, astrophysical environments, and fusion reactions for superheavy nuclei.

  5. Calculations of the transport properties within the PAW formalism

    International Nuclear Information System (INIS)

    We implemented the calculation of the transport properties within the PAW formalism in the ABINIT code. This feature allows the calculation of the electrical and optical properties, including the XANES spectrum, as well as the electronic contribution to the thermal conductivity. We present here the details of the implementation and results obtained for warm dense aluminum plasma. (authors)

  6. Calculations of the transport properties within the PAW formalism

    Energy Technology Data Exchange (ETDEWEB)

    Mazevet, S.; Torrent, M.; Recoules, V.; Jollet, F. [CEA Bruyeres-le-Chatel, DIF, 91 (France)

    2010-07-01

    We implemented the calculation of the transport properties within the PAW formalism in the ABINIT code. This feature allows the calculation of the electrical and optical properties, including the XANES spectrum, as well as the electronic contribution to the thermal conductivity. We present here the details of the implementation and results obtained for warm dense aluminum plasma. (authors)

  7. Renormalization-group calculation of excitation properties for impurity models

    Science.gov (United States)

    Yoshida, M.; Whitaker, M. A.; Oliveira, L. N.

    1990-05-01

    The renormalization-group method developed by Wilson to calculate thermodynamical properties of dilute magnetic alloys is generalized to allow the calculation of dynamical properties of many-body impurity Hamiltonians. As a simple illustration, the impurity spectral density for the resonant-level model (i.e., the U=0 Anderson model) is computed. As a second illustration, for the same model, the longitudinal relaxation rate for a nuclear spin coupled to the impurity is calculated as a function of temperature.

  8. Calculation of the neutron induced fission cross-section of 233Pa up to 20 MeV

    International Nuclear Information System (INIS)

    Since very recently, direct measurements of the 233Pa(n,f) cross-section are available in the energy range from 1.0 to 8.5 MeV. This has stimulated a new, self-consistent, neutron cross-section evaluation for the n+233Pa system, in the incident neutron energy range 0.01-20 MeV. Since higher fission chances are involved also the lighter Pa-isotopes had to be re-evaluated in a consistent manner. The results are quite different compared to earlier evaluation attempts. Since 233Pa is a key isotope in the thorium based fuel cycle the quality of its reaction cross-sections is important for the modeling of future advanced fuel and reactor concepts. The present status of the evaluated libraries is that they differ by a factor of two in the absolute fission cross-section and also in the threshold energy value

  9. FORIG: a computer code for calculating radionuclide generation and depletion in fusion and fission reactors. User's manual

    International Nuclear Information System (INIS)

    In this manual we describe the use of the FORIG computer code to solve isotope-generation and depletion problems in fusion and fission reactors. FORIG runs on a Cray-1 computer and accepts more extensive activation cross sections than ORIGEN2 from which it was adapted. This report is an updated and a combined version of the previous ORIGEN2 and FORIG manuals. 7 refs., 15 figs., 13 tabs

  10. Calculation of material properties and ray tracing in transformation media

    OpenAIRE

    Schurig, D.; J. B. Pendry; Smith, D R

    2006-01-01

    Complex and interesting electromagnetic behavior can be found in spaces with non-flat topology. When considering the properties of an electromagnetic medium under an arbitrary coordinate transformation an alternative interpretation presents itself. The transformed material property tensors may be interpreted as a different set of material properties in a flat, Cartesian space. We describe the calculation of these material properties for coordinate transformations that describe spaces with sph...

  11. Influences of Zr, Ce and Ba fission products on the surface properties of UO2: Atomistic simulations

    Science.gov (United States)

    Xiao, Hongxing; Long, Chongsheng; Tian, Xiaofeng; Chen, Hongsheng

    2016-07-01

    Molecular dynamics (MD) simulations with a shell-core model have been carried out to investigate the influences of Zr, Ce and Ba fission products on the surface properties of UO2. Simulation results indicate that (i) the presence of these fission products will change the surface energy of three low-index surfaces in UO2; (ii) the individual addition of Ce has no significant effect on the surface energy, while the individual addition of Ba will dramatically decrease the surface energy of UO2 by approximately 18% on (100) surface, 7% on (110) surface and 9% on (111) surface with the Ba contents ranging from 0 to 12.5 mol% at 300 K, which is obviously contrary to the Zr; (iii) the combined additions of Zr, Ce and Ba fission products will continuously increase the surface energy of UO2 (100), (110) and (111) surfaces; (iv) the structures of the three low-index surfaces in pure UO2 as well as U0.8(Zr, Ce, Ba)0.2O2 are dramatically disturbed after the free relaxation; (v) The nearest O atoms move towards the Zr and Ce atoms center by about 0.21 Å and 0.12 Å but move away from the Ba atom center by about 0.27 Å.

  12. The magnetic properties of collective states in A ∼ 100 fission fragments

    International Nuclear Information System (INIS)

    The magnetic moments of Iπ = 2+1 states in even-even A ∼ 100 fission fragments have been measured using the Gammasphere array, using the technique of time-integral perturbed angular correlations. The collective (core) g factors of several odd nuclei have also been determined. The data are interpreted within the context of the interacting boson model (IBA2)

  13. Coincident measurements of prompt fission γ rays and fission fragments at DANCE

    Science.gov (United States)

    Walker, C. L.; Baramsai, B.; Jandel, M.; Rusev, G.; Couture, A.; Mosby, S.; Ullmann, J.; Kawano, T.; Stetcu, I.; Talou, P.

    2015-10-01

    Modern statistical approaches to modeling fission involve the calculation of not only average quantities but also fully correlated distributions of all fission products. Applications such as those involving the detection of special nuclear materials also rely on fully correlated data of fission products. Experimental measurements of correlated data are thus critical to the validation of theory and the development of important applications. The goal of this experiment was to measure properties of prompt fission gamma-ray emission as a function of fission fragments' total kinetic energy in the spontaneous fission of 252Cf. The measurement was carried out at the Detector for Advanced Neutron Capture Experiments (DANCE), a 4 π γ-ray calorimeter. A prototype design consisting of two silicon detectors was installed in the center of DANCE, allowing simultaneous measurement of fission fragments and γ rays. Effort has been taken to simulate fragment kinetic energy losses as well as γ-ray attenuation in DANCE using such tools as GEANT4 and SRIM. Theoretical predictions generated by the code CGMF were also incorporated as input for these simulations. Results from the experiment and simulations will be presented, along with plans for future measurements.

  14. 40 CFR 80.66 - Calculation of reformulated gasoline properties.

    Science.gov (United States)

    2010-07-01

    ... 40 Protection of Environment 16 2010-07-01 2010-07-01 false Calculation of reformulated gasoline... PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Reformulated Gasoline § 80.66 Calculation of reformulated gasoline properties. (a) All volume measurements required by these regulations shall...

  15. Calculation of structurally related properties of bulk and surface Si

    International Nuclear Information System (INIS)

    The self-consistent pseudopotential method is applied to study the bulk and surface structurally related properties of Si. Equilibrium configurations are determined by minimizing the total energy of the system; the calculated bulk properties and the surface relaxation of Si are found to be in good agreement with experiment. The surface energy and the surface reconstruction of Si are briefly discussed

  16. Bias estimates used in lieu of validation of fission products and minor actinides in MCNP Keff calculations for PWR burnup credit casks

    Energy Technology Data Exchange (ETDEWEB)

    Mueller, Don E. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Marshall, William J. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Wagner, John C. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Bowen, Douglas G. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2015-09-01

    The U.S. Nuclear Regulatory Commission (NRC) Division of Spent Fuel Storage and Transportation recently issued Interim Staff Guidance (ISG) 8, Revision 3. This ISG provides guidance for burnup credit (BUC) analyses supporting transport and storage of PWR pressurized water reactor (PWR) fuel in casks. Revision 3 includes guidance for addressing validation of criticality (keff) calculations crediting the presence of a limited set of fission products and minor actinides (FP&MA). Based on previous work documented in NUREG/CR-7109, recommendation 4 of ISG-8, Rev. 3, includes a recommendation to use 1.5 or 3% of the FP&MA worth to conservatively cover the bias due to the specified FP&MAs. This bias is supplementary to the bias and bias uncertainty resulting from validation of keff calculations for the major actinides in SNF and does not address extension to actinides and fission products beyond those identified herein. The work described in this report involves comparison of FP&MA worths calculated using SCALE and MCNP with ENDF/B-V, -VI, and -VII based nuclear data and supports use of the 1.5% FP&MA worth bias when either SCALE or MCNP codes are used for criticality calculations, provided the other conditions of the recommendation 4 are met. The method used in this report may also be applied to demonstrate the applicability of the 1.5% FP&MA worth bias to other codes using ENDF/B V, VI or VII based nuclear data. The method involves use of the applicant s computational method to generate FP&MA worths for a reference SNF cask model using specified spent fuel compositions. The applicant s FP&MA worths are then compared to reference values provided in this report. The applicants FP&MA worths should not exceed the reference results by more than 1.5% of the reference FP&MA worths.

  17. Spontaneous fission. A many-body approach

    Energy Technology Data Exchange (ETDEWEB)

    Iwamoto, Akira; Bonasera, A. [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    1997-03-01

    We propose new model to calculate the fission phenomena in tunnel region. By the Vlasov equation and the imaginary time method, we could calculate actinides nuclear fission. This method makes possible to describe unified the motion of fission inside and outside of potential wall. The potential energy and mass parameters can be calculated by no means of the special model. The freedom of internal motion are calculated automatically both collective and a particle motion. Accordingly, particle released during fission process can be calculated. The kinetic energy of fragment after fission was very agreeable with the calculation results. (S.Y.)

  18. Study by electronic structure calculations of the radiation damage in the UO2 nuclear fuel: behaviour of the point defects and fission gases

    International Nuclear Information System (INIS)

    Uranium dioxide (UO2) is worldwide the most widely used fuel in nuclear plants in the world and in particular in pressurized water reactors (PWR). In-pile the fission of uranium nuclei creates fission products and point defects in the fuel. The understanding of the evolution of these radiation damages requires a multi-scale modelling approach of the nuclear fuel, from the scale of the pellet to the atomic scale. We used an electronic structure calculation method based on the density functional theory (DFT) to model radiation damage in UO2 at the atomic scale. A Hubbard-type Coulomb interaction term is added to the standard DFT formalism to take into account the strong correlations of the 5f electrons in UO2. This method is used to study point defects with various charge states and the incorporation and diffusion of krypton in uranium dioxide. This study allowed us to obtain essential data for higher scale models but also to interpret experimental results. In parallel of this study, three ways to improve the state of the art of electronic structure calculations of UO2 have been explored: the consideration of the spin-orbit coupling neglected in current point defect calculations, the application of functionals allowing one to take into account the non-local interactions such as van der Waals interactions important for rare gases and the use of the Dynamical Mean Field Theory combined to the DFT method in order to take into account the dynamical effects in the 5f electron correlations. (author)

  19. Substructure Versus Property-Level Dispersed Modes Calculation

    Science.gov (United States)

    Stewart, Eric C.; Peck, Jeff A.; Bush, T. Jason; Fulcher, Clay W.

    2016-01-01

    This paper calculates the effect of perturbed finite element mass and stiffness values on the eigenvectors and eigenvalues of the finite element model. The structure is perturbed in two ways: at the "subelement" level and at the material property level. In the subelement eigenvalue uncertainty analysis the mass and stiffness of each subelement is perturbed by a factor before being assembled into the global matrices. In the property-level eigenvalue uncertainty analysis all material density and stiffness parameters of the structure are perturbed modified prior to the eigenvalue analysis. The eigenvalue and eigenvector dispersions of each analysis (subelement and property-level) are also calculated using an analytical sensitivity approximation. Two structural models are used to compare these methods: a cantilevered beam model, and a model of the Space Launch System. For each structural model it is shown how well the analytical sensitivity modes approximate the exact modes when the uncertainties are applied at the subelement level and at the property level.

  20. Measurement of fission products β decay properties using a total absorption spectrometer

    Science.gov (United States)

    Zakari-Issoufou, A.-A.; Porta, A.; Fallot, M.; Algora, A.; Tain, J. L.; Valencia, E.; Rice, S.; Agramunt, J.; Äystö, J.; Bowry, M.; Bui, V. M.; Caballero-Folch, R.; Cano-Ott, D.; Eloma, V.; Estévez, E.; Farrelly, G. F.; Garcia, A.; Gelletly, W.; Gomez-Hornillos, M. B.; Gorlychev, V.; Hakala, J.; Jokinen, A.; Jordan, M. D.; Kankainen, A.; Kondev, F. G.; Martinez, T.; Mendoza, E.; Molina, F.; Moore, I.; Perez, A.; Podolyak, Zs.; Penttilä, H.; Regan, P. H.; Rissanen, J.; Rubio, B.; Weber, C.

    2013-12-01

    In a nuclear reactor, the β decay of fission fragments is at the origin of decay heat and antineutrino flux. These quantities are not well known while they are very important for reactor safety and for our understanding of neutrino physics. One reason for the discrepancies observed in the estimation of the decay heat and antineutrinos flux coming from reactors could be linked with the Pandemonium effect. New measurements have been performed at the JYFL facility of Jyväskylä with a Total Absorption Spectrometer (TAS) in order to circumvent this effect. An overview of the TAS technique and first results from the 2009 measurement campaign will be presented.

  1. Computer program for calculating water and steam properties

    Science.gov (United States)

    Hendricks, R. C.; Peller, I. C.; Baron, A. K.

    1975-01-01

    Computer subprogram calculates thermodynamic and transport properties of water and steam. Program accepts any two of pressure, temperature, and density as input conditions. Pressure and either entropy or enthalpy are also allowable input variables. Output includes any combination of temperature, density, pressure, entropy, enthalpy, specific heats, sonic velocity, viscosity, thermal conductivity, surface tension, and the Laplace constant.

  2. Calculation of material properties and ray tracing in transformation media.

    Science.gov (United States)

    Schurig, D; Pendry, J B; Smith, D R

    2006-10-16

    Complex and interesting electromagnetic behavior can be found in spaces with non-flat topology. When considering the properties of an electromagnetic medium under an arbitrary coordinate transformation an alternative interpretation presents itself. The transformed material property tensors may be interpreted as a different set of material properties in a flat, Cartesian space. We describe the calculation of these material properties for coordinate transformations that describe spaces with spherical or cylindrical holes in them. The resulting material properties can then implement invisibility cloaks in flat space. We also describe a method for performing geometric ray tracing in these materials which are both inhomogeneous and anisotropic in their electric permittivity and magnetic permeability. PMID:19529371

  3. Neutron-induced fission: properties of prompt neutron and γ rays as a function of incident energy

    Science.gov (United States)

    Stetcu, I.; Talou, P.; Kawano, T.

    2016-06-01

    We have applied the Hauser-Feshbach statistical theory, in a Monte-Carlo implementation, to the de-excitation of fission fragments, obtaining a reasonable description of the characteristics of neutrons and gamma rays emitted before beta decays toward stability. Originally implemented for the spontaneous fission of 252Cf and the neutroninduced fission of 235U and 239Pu at thermal neutron energy, in this contribution we discuss the extension of the formalism to incident neutron energies up to 20 MeV. For the emission of pre-fission neutrons, at incident energies beyond second-chance fission, we take into account both the pre-equilibrium and statistical pre-fission components. Phenomenological parameterizations of mass, charge and TKE yields are used to obtain the initial conditions for the fission fragments that subsequently decay via neutron and emissions. We illustrate this approach for 239Pu(n,f).

  4. Calculation Simulation of Mass Transfer Coefficient and Axial Effective Diffusivity of Uranium in The Separation of Uranium From Fission Products by Ion Exchange Method

    International Nuclear Information System (INIS)

    A mass transfer coefficient (kla) and an axial effective diffusivity (De) of U in the separation of U from fission products using ion exchange method have been calculated. In this separation process, mass transfer of uranium occurs in the liquid and solid phases. Mathematical model calculation is started by setting up mass balances on an element volume in the ion exchange column which can be assumed to have a similarity to the above process. The set up differential equations (in the form of simultaneous differential equations) are then solved using numerical analysis method. It is started by predicting the (kla) value to obtain the uranium concentrations as a function of distance and time, CA1(x,t) and XA1(x,t). Both the resulted concentrations of uranium and the predicted kla are used to calculate De and concentrations of uranium in the liquid, CA2(x,t) and solid phases, XA2(x,t). The resulted concentrations of uranium are then compared with the concentrations of uranium in the previous calculation. Both the kla and De values can be accepted if the difference between the concentrations resulted from both the calculations are similar or nearly equal, i.e the concentration difference performed by sum of squares of errors (SSE) is minimum (nearly zero). For the superficial linear velocity of about 20-40 cm/minute the results from the calculations are kl a= 15.18588 -20. 48588 per minute and De = 9.14117x10-4 - 1.11612x10-3 cm2/minute. The sum of squares of errors and the average relative error on the condition above are about 2.25117.10-9 - 3.98145x10-9 and 11,541% -25.981%

  5. International conference on fifty years research in nuclear fission

    International Nuclear Information System (INIS)

    These proceedings contain extended abstracts of the papers presented at the named conference. They deal with static properties of fission, instrumentation for fission studies, fission in compound-nucleus reactions, fission dynamics, fission-like heavy ion reactions, and fusion reactions. See hints under the relevant topics. (HSI)

  6. Measurement of fission products β decay properties using a total absorption spectrometer

    Directory of Open Access Journals (Sweden)

    Zakari-Issoufou A.-A.

    2013-12-01

    Full Text Available In a nuclear reactor, the β decay of fission fragments is at the origin of decay heat and antineutrino flux. These quantities are not well known while they are very important for reactor safety and for our understanding of neutrino physics. One reason for the discrepancies observed in the estimation of the decay heat and antineutrinos flux coming from reactors could be linked with the Pandemonium effect. New measurements have been performed at the JYFL facility of Jyväskylä with a Total Absorption Spectrometer (TAS in order to circumvent this effect. An overview of the TAS technique and first results from the 2009 measurement campaign will be presented.

  7. LEAF: a computer program to calculate fission product release from a reactor containment building for arbitrary radioactive decay chains

    Energy Technology Data Exchange (ETDEWEB)

    Lee, C.E.; Apperson, C.E. Jr.; Foley, J.E.

    1976-10-01

    The report describes an analytic containment building model that is used for calculating the leakage into the environment of each isotope of an arbitrary radioactive decay chain. The model accounts for the source, the buildup, the decay, the cleanup, and the leakage of isotopes that are gas-borne inside the containment building.

  8. LEAF: a computer program to calculate fission product release from a reactor containment building for arbitrary radioactive decay chains

    International Nuclear Information System (INIS)

    The report describes an analytic containment building model that is used for calculating the leakage into the environment of each isotope of an arbitrary radioactive decay chain. The model accounts for the source, the buildup, the decay, the cleanup, and the leakage of isotopes that are gas-borne inside the containment building

  9. General Description of Fission Observables: GEF Model Code

    Science.gov (United States)

    Schmidt, K.-H.; Jurado, B.; Amouroux, C.; Schmitt, C.

    2016-01-01

    consistent with the collective enhancement of the level density. The exchange of excitation energy and nucleons between the nascent fragments on the way from saddle to scission is estimated according to statistical mechanics. As a result, excitation energy and unpaired nucleons are predominantly transferred to the heavy fragment in the superfluid regime. This description reproduces some rather peculiar observed features of the prompt-neutron multiplicities and of the even-odd effect in fission-fragment Z distributions. For completeness, some conventional descriptions are used for calculating pre-equilibrium emission, fission probabilities and statistical emission of neutrons and gamma radiation from the excited fragments. Preference is given to simple models that can also be applied to exotic nuclei compared to more sophisticated models that need precise empirical input of nuclear properties, e.g. spectroscopic information. The approach reveals a high degree of regularity and provides a considerable insight into the physics of the fission process. Fission observables can be calculated with a precision that complies with the needs for applications in nuclear technology without specific adjustments to measured data of individual systems. The GEF executable runs out of the box with no need for entering any empirical data. This unique feature is of valuable importance, because the number of systems and energies of potential significance for fundamental and applied science will never be possible to be measured. The relevance of the approach for examining the consistency of experimental results and for evaluating nuclear data is demonstrated.

  10. Predicting the properties of the lead alloys from DFT calculations

    Energy Technology Data Exchange (ETDEWEB)

    Buimaga-Iarinca, L., E-mail: luiza.iarinca@itim-cj.ro; Calborean, A. [National Institute for Research and Development of Isotopic and Molecular Technologies, 67-103 Donat, 400293 Cluj-Napoca (Romania)

    2015-12-23

    We provide qualitative results for the physical properties of the lead alloys at atomic scale by using DFT calculations. Our approach is based on the two assumptions: (i) the geometric structure of lead atoms provides a matrix where the alloying elements can take their positions in the structure as substitutions and (ii) there is a small probability of a direct interaction between the alloying elements, thus the interactions of each alloying element may be approximated by the interactions to the lead matrix. DFT calculations are used to investigate the interaction between several types of impurities and the lead matrix for low concentrations of the alloying element. We report results such as the enthalpy of formation, charge transfer and mechanical stress induced by the impurities in the lead matrix; these results can be used as qualitative guide in tuning the physico-chemical properties of the lead alloys.

  11. Simulative calculation of bromo-polystyrene mechanical properties

    CERN Document Server

    Wang Chao; Tang Yong Jian

    2002-01-01

    The non-crystal model of polystyrene and bromo-polystyrene was established with the help of simulative software in the computer. DREIDING was chosen as force field and its parameters is modified according to the published data. Based on the calculation results and other published data the mechanism properties of polystyrene and bromo-polystyrene, such as bulk module, Yong's module and Poisson's ratios, were discussed

  12. Fission in Rapidly Rotating Nuclei

    Directory of Open Access Journals (Sweden)

    A. K. Rhine Kumar

    2014-02-01

    Full Text Available We study the effect of rotation in fission of the atomic nucleus 256Fm using an independent-particle shell model with the mean field represented by a deformed Woods-Saxon potential and the shapes defined through the Cassinian oval parametrization. The variations of barrier height with increasing angular momentum, appearance of double hump in fission path are analysed. Our calculations explain the appearance of double hump in fission path of 256Fm nucleus. The second minimum vanishes with increase in angular momentum which hints that the fission barrier disappears at large spin.

  13. A method to calculate fission-fragment yields Y(Z,N) versus proton and neutron number in the Brownian shape-motion model. Application to calculations of U and Pu charge yields

    Energy Technology Data Exchange (ETDEWEB)

    Moeller, Peter [Los Alamos National Laboratory, Theoretical Division, Los Alamos, NM (United States); Ichikawa, Takatoshi [Kyoto University, Yukawa Institute for Theoretical Physics, Kyoto (Japan)

    2015-12-15

    We propose a method to calculate the two-dimensional (2D) fission-fragment yield Y(Z,N) versus both proton and neutron number, with inclusion of odd-even staggering effects in both variables. The approach is to use the Brownian shape-motion on a macroscopic-microscopic potential-energy surface which, for a particular compound system is calculated versus four shape variables: elongation (quadrupole moment Q{sub 2}), neck d, left nascent fragment spheroidal deformation ε{sub f1}, right nascent fragment deformation ε{sub f2} and two asymmetry variables, namely proton and neutron numbers in each of the two fragments. The extension of previous models 1) introduces a method to calculate this generalized potential-energy function and 2) allows the correlated transfer of nucleon pairs in one step, in addition to sequential transfer. In the previous version the potential energy was calculated as a function of Z and N of the compound system and its shape, including the asymmetry of the shape. We outline here how to generalize the model from the ''compound-system'' model to a model where the emerging fragment proton and neutron numbers also enter, over and above the compound system composition. (orig.)

  14. A Method to Calculate Fission-Fragment Yields $Y(Z,N)$ versus Proton and Neutron Number in the Brownian Shape-Motion Model. Application to calculations of U and Pu charge yields

    CERN Document Server

    Moller, P

    2015-01-01

    We propose a method to calculate the two-dimensional (2D) fission-fragment yield $Y(Z,N)$ versus both proton and neutron number, with inclusion of odd-even staggering effects in both variables. The approach is to use Brownian shape-motion on a macroscopic-microscopic potential-energy surface which, for a particular compound system is calculated versus four shape variables: elongation (quadrupole moment $Q_2$), neck $d$, left nascent fragment spheroidal deformation $\\epsilon_{\\rm f1}$, right nascent fragment deformation $\\epsilon_{\\rm f2}$ and two asymmetry variables, namely proton and neutron numbers in each of the two fragments. The extension of previous models 1) introduces a method to calculate this generalized potential-energy function and 2) allows the correlated transfer of nucleon pairs in one step, in addition to sequential transfer. In the previous version the potential energy was calculated as a function of $Z$ and $N$ of the compound system and its shape, including the asymmetry of the shape. We ou...

  15. Transport of fission products in matrix and graphite

    International Nuclear Information System (INIS)

    In the past years new experimental methods were applied to or developed for the investigation of fission product transport in graphitic materials and to characterization of the materials. Models for fission product transport and computer codes for the calculation of core release rates were improved. Many data became available from analysis of concentration profiles in HTR-fuel elements. New work on the effect on diffusion of graphite corrosion, fast neutron flux and fluence, heat treatment, chemical interactions and helium pressure was reported on recently or was in progress in several laboratories. It seemed to be the right time to discuss the status of transport of metallic fission products in general, and in particular the relationship between structural and transport properties. Following a suggestion a Colloquium was organized at the HMI Berlin. Interdisciplinary discussions were stimulated by only inviting a limited number of participants who work in different fields of graphite and fission product transport research. (orig./RW)

  16. Properties of African Cassava Mosaic Virus Capsid Protein Expressed in Fission Yeast.

    Science.gov (United States)

    Hipp, Katharina; Schäfer, Benjamin; Kepp, Gabi; Jeske, Holger

    2016-01-01

    The capsid proteins (CPs) of geminiviruses combine multiple functions for packaging the single-stranded viral genome, insect transmission and shuttling between the nucleus and the cytoplasm. African cassava mosaic virus (ACMV) CP was expressed in fission yeast, and purified by SDS gel electrophoresis. After tryptic digestion of this protein, mass spectrometry covered 85% of the amino acid sequence and detected three N-terminal phosphorylation sites (threonine 12, serines 25 and 62). Differential centrifugation of cell extracts separated the CP into two fractions, the supernatant and pellet. Upon isopycnic centrifugation of the supernatant, most of the CP accumulated at densities typical for free proteins, whereas the CP in the pellet fraction showed a partial binding to nucleic acids. Size-exclusion chromatography of the supernatant CP indicated high order complexes. In DNA binding assays, supernatant CP accelerated the migration of ssDNA in agarose gels, which is a first hint for particle formation. Correspondingly, CP shifted ssDNA to the expected densities of virus particles upon isopycnic centrifugation. Nevertheless, electron microscopy did not reveal any twin particles, which are characteristic for geminiviruses. PMID:27399762

  17. Property-optimized Gaussian basis sets for molecular response calculations

    Science.gov (United States)

    Rappoport, Dmitrij; Furche, Filipp

    2010-10-01

    With recent advances in electronic structure methods, first-principles calculations of electronic response properties, such as linear and nonlinear polarizabilities, have become possible for molecules with more than 100 atoms. Basis set incompleteness is typically the main source of error in such calculations since traditional diffuse augmented basis sets are too costly to use or suffer from near linear dependence. To address this problem, we construct the first comprehensive set of property-optimized augmented basis sets for elements H-Rn except lanthanides. The new basis sets build on the Karlsruhe segmented contracted basis sets of split-valence to quadruple-zeta valence quality and add a small number of moderately diffuse basis functions. The exponents are determined variationally by maximization of atomic Hartree-Fock polarizabilities using analytical derivative methods. The performance of the resulting basis sets is assessed using a set of 313 molecular static Hartree-Fock polarizabilities. The mean absolute basis set errors are 3.6%, 1.1%, and 0.3% for property-optimized basis sets of split-valence, triple-zeta, and quadruple-zeta valence quality, respectively. Density functional and second-order Møller-Plesset polarizabilities show similar basis set convergence. We demonstrate the efficiency of our basis sets by computing static polarizabilities of icosahedral fullerenes up to C720 using hybrid density functional theory.

  18. Efficient calculation of dissipative quantum transport properties in semiconductor nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Greck, Peter

    2012-11-26

    We present a novel quantum transport method that follows the non-equilibrium Green's function (NEGF) framework but side steps any self-consistent calculation of lesser self-energies by replacing them by a quasi-equilibrium expression. We termed this method the multi-scattering Buettiker-Probe (MSB) method. It generalizes the so-called Buettiker-Probe model but takes into account all relevant individual scattering mechanisms. It is orders of magnitude more efficient than a fully selfconsistent non-equilibrium Green's function calculation for realistic devices, yet accurately reproduces the results of the latter method as well as experimental data. This method is fairly easy to implement and opens the path towards realistic three-dimensional quantum transport calculations. In this work, we review the fundamentals of the non-equilibrium Green's function formalism for quantum transport calculations. Then, we introduce our novel MSB method after briefly reviewing the original Buettiker-Probe model. Finally, we compare the results of the MSB method to NEGF calculations as well as to experimental data. In particular, we calculate quantum transport properties of quantum cascade lasers in the terahertz (THz) and the mid-infrared (MIR) spectral domain. With a device optimization algorithm based upon the MSB method, we propose a novel THz quantum cascade laser design. It uses a two-well period with alternating barrier heights and complete carrier thermalization for the majority of the carriers within each period. We predict THz laser operation for temperatures up to 250 K implying a new temperature record.

  19. Non-Equilibrium Properties from Equilibrium Free Energy Calculations

    Science.gov (United States)

    Pohorille, Andrew; Wilson, Michael A.

    2012-01-01

    Calculating free energy in computer simulations is of central importance in statistical mechanics of condensed media and its applications to chemistry and biology not only because it is the most comprehensive and informative quantity that characterizes the eqUilibrium state, but also because it often provides an efficient route to access dynamic and kinetic properties of a system. Most of applications of equilibrium free energy calculations to non-equilibrium processes rely on a description in which a molecule or an ion diffuses in the potential of mean force. In general case this description is a simplification, but it might be satisfactorily accurate in many instances of practical interest. This hypothesis has been tested in the example of the electrodiffusion equation . Conductance of model ion channels has been calculated directly through counting the number of ion crossing events observed during long molecular dynamics simulations and has been compared with the conductance obtained from solving the generalized Nernst-Plank equation. It has been shown that under relatively modest conditions the agreement between these two approaches is excellent, thus demonstrating the assumptions underlying the diffusion equation are fulfilled. Under these conditions the electrodiffusion equation provides an efficient approach to calculating the full voltage-current dependence routinely measured in electrophysiological experiments.

  20. Long fiber polymer composite property calculation in injection molding simulation

    Science.gov (United States)

    Jin, Xiaoshi; Wang, Jin; Han, Sejin

    2013-05-01

    Long fiber filled polymer composite materials have attracted a great attention and usage in recent years. However, the injection and compression molded long fiber composite materials possess complex microstructures that include spatial variations in fiber orientation and length. This paper presents the recent implemented anisotropic rotary diffusion - reduced strain closure (ARD-RSC) model for predicting fiber orientation distribution[1] and a newly developed fiber breakage model[2] for predicting fiber length distribution in injection and compression molding simulation, and Eshelby-Mori-Tanaka model[3,4] with fiber-matrix de-bonding model[5] have been implemented to calculate the long fiber composite property distribution with predicted fiber orientation and fiber length distributions. A validation study on fiber orientation, fiber breakage and mechanical property distributions are given with injection molding process simulation.

  1. Two-Dimensional Mapping of the Calculated Fission Power for the Full-Size Fuel Plate Experiment Irradiated in the Advanced Test Reactor

    Science.gov (United States)

    Chang, G. S.; Lillo, M. A.

    2009-08-01

    -Z mini-plate fuel model was developed. The Y-Z model divides each fuel plate into 30 equal intervals in both the Y and Z directions. The MCNP-calculated results and the detailed Y-Z fission power mapping were used to help design the AFIP fuel test assembly to demonstrate that the AFIP test assembly thermal-hydraulic limits will not exceed the ATR safety limits.

  2. Singlet exciton fission photovoltaics.

    Science.gov (United States)

    Lee, Jiye; Jadhav, Priya; Reusswig, Philip D; Yost, Shane R; Thompson, Nicholas J; Congreve, Daniel N; Hontz, Eric; Van Voorhis, Troy; Baldo, Marc A

    2013-06-18

    long- and short-wavelength donors and an acceptor and a simpler, two-layer combination of a singlet-fission donor and a long-wavelength acceptor. An example of the trilayer structure is singlet fission in tetracene with copper phthalocyanine inserted at the C60 interface. The bilayer approach includes pentacene photovoltaic cells with an acceptor of infrared-absorbing lead sulfide or lead selenide nanocrystals. Lead selenide nanocrystals appear to be the most promising acceptors, exhibiting efficient triplet exciton dissociation and high power conversion efficiency. Finally, we review architectures that use singlet fission materials to sensitize other absorbers, thereby effectively converting conventional donor materials to singlet fission dyes. In these devices, photoexcitation occurs in a particular molecule and then energy is transferred to a singlet fission dye where the fission occurs. For example, rubrene inserted between a donor and an acceptor decouples the ability to perform singlet fission from other major photovoltaic properties such as light absorption. PMID:23611026

  3. Determination of the fission barrier height in fission of heavy radioactive beams induced by the (d,p)-transfer

    CERN Multimedia

    A theoretical framework is described, allowing to determine the fission barrier height using the observed cross sections of fission induced by the (d,p)-transfer with accuracy, which is not achievable in another type of low-energy fission of neutron-deficient nuclei, the $\\beta$-delayed fission. The primary goal is to directly determine the fission barrier height of proton-rich fissile nuclei, preferably using the radio-active beams of isotopes of odd elements, and thus confirm or exclude the low values of fission barrier heights, typically extracted using statistical calculations in the compound nucleus reactions at higher excitation energies. Calculated fission cross sections in transfer reactions of the radioactive beams show sufficient sensitivity to fission barrier height. In the probable case that fission rates will be high enough, mass asymmetry of fission fragments can be determined. Results will be relevant for nuclear astrophysics and for production of super-heavy nuclei. Transfer induced fission of...

  4. Experimental survey of the potential energy surfaces associated with fission

    International Nuclear Information System (INIS)

    Progress in the experimental determination of the properties of the potential energy surface associated with fission is reviewed. The importance of nuclear symmetry effects on the calculation of fission widths is demonstrated. Evidence is presented for the fragmentation of the mass-asymmetric second barrier in the thorium region and the axial asymmetric first barrier in the californium region. Detailed analyses of experimental data suggest the presence of two parallel second barriers; the normal mass-asymmetric, axial-symmetric barrier and a slightly higher mass-symmetric, axial-asymmetric barrier. Experimental barrier parameters are determined systematically and compared with calculations from various theoretical models. Techniques for expanding fission probability measurements to higher energies are discussed. (author)

  5. Hidden systematics of fission channels

    Directory of Open Access Journals (Sweden)

    Schmidt Karl-Heinz

    2013-12-01

    Full Text Available It is a common procedure to describe the fission-fragment mass distributions of fissioning systems in the actinide region by a sum of at least 5 Gaussian curves, one for the symmetric component and a few additional ones, together with their complementary parts, for the asymmetric components. These components have been attributed to the influence of fragment shells, e.g. in the statistical scission-point model of Wilkins, Steinberg and Chasman. They have also been associated with valleys in the potential-energy landscape between the outer saddle and the scission configuration in the multi-channel fission model of Brosa. When the relative yields, the widths and the mean mass-asymmetry values of these components are fitted to experimental data, the mass distributions can be very well reproduced. Moreover, these fission channels are characterised by specific values of charge polarisation, total kinetic energy and prompt-neutron yields. The present contribution investigates the systematic variation of the characteristic fission-channel properties as a function of the composition and the excitation energy of the fissioning system. The mean position of the asymmetric fission channels in the heavy fragment is almost constant in atomic number. The deformation of the nascent fragments at scission, which is the main source of excitation energy of the separated fission fragments ending up in prompt-neutron emission, is found to be a unique function of Z for the light and the heavy fragment of the asymmetric fission channels. A variation of the initial excitation energy of the fissioning system above the fission saddle is only seen in the neutron yield of the heavy fragment. The charge polarisation in the two most important asymmetric fission channels is found to be constant and to appreciably exceed the macroscopic value. The variation of the relative yields and of the positions of the fission channels as a function of the composition and excitation energy

  6. Calculation of the radiative properties of photosynthetic microorganisms

    Science.gov (United States)

    Dauchet, Jérémi; Blanco, Stéphane; Cornet, Jean-François; Fournier, Richard

    2015-08-01

    A generic methodological chain for the predictive calculation of the light-scattering and absorption properties of photosynthetic microorganisms within the visible spectrum is presented here. This methodology has been developed in order to provide the radiative properties needed for the analysis of radiative transfer within photobioreactor processes, with a view to enable their optimization for large-scale sustainable production of chemicals for energy and chemistry. It gathers an electromagnetic model of light-particle interaction along with detailed and validated protocols for the determination of input parameters: morphological and structural characteristics of the studied microorganisms as well as their photosynthetic-pigment content. The microorganisms are described as homogeneous equivalent-particles whose shape and size distribution is characterized by image analysis. The imaginary part of their refractive index is obtained thanks to a new and quite extended database of the in vivo absorption spectra of photosynthetic pigments (that is made available to the reader). The real part of the refractive index is then calculated by using the singly subtractive Kramers-Krönig approximation, for which the anchor point is determined with the Bruggeman mixing rule, based on the volume fraction of the microorganism internal-structures and their refractive indices (extracted from a database). Afterwards, the radiative properties are estimated using the Schiff approximation for spheroidal or cylindrical particles, as a first step toward the description of the complexity and diversity of the shapes encountered within the microbial world. Finally, these predictive results are confronted to experimental normal-hemispherical transmittance spectra for validation. This entire procedure is implemented for Rhodospirillum rubrum, Arthrospira platensis and Chlamydomonas reinhardtii, each representative of the main three kinds of photosynthetic microorganisms, i.e. respectively

  7. Fission modelling with FIFRELIN

    Energy Technology Data Exchange (ETDEWEB)

    Litaize, Olivier; Serot, Olivier; Berge, Leonie [CEA, DEN, DER, SPRC, Saint Paul Lez Durance (France)

    2015-12-15

    The nuclear fission process gives rise to the formation of fission fragments and emission of particles (n,γ, e{sup -}). The particle emission from fragments can be prompt and delayed. We present here the methods used in the FIFRELIN code, which simulates the prompt component of the de-excitation process. The methods are based on phenomenological models associated with macroscopic and/or microscopic ingredients. Input data can be provided by experiment as well as by theory. The fission fragment de-excitation can be performed within Weisskopf (uncoupled neutron and gamma emission) or a Hauser-Feshbach (coupled neutron/gamma emission) statistical theory. We usually consider five free parameters that cannot be provided by theory or experiments in order to describe the initial distributions required by the code. In a first step this set of parameters is chosen to reproduce a very limited set of target observables. In a second step we can increase the statistics to predict all other fission observables such as prompt neutron, gamma and conversion electron spectra but also their distributions as a function of any kind of parameters such as, for instance, the neutron, gamma and electron number distributions, the average prompt neutron multiplicity as a function of fission fragment mass, charge or kinetic energy, and so on. Several results related to different fissioning systems are presented in this work. The goal in the next decade will be i) to replace some macroscopic ingredients or phenomenological models by microscopic calculations when available and reliable, ii) to be a support for experimentalists in the design of detection systems or in the prediction of necessary beam time or count rates with associated statistics when measuring fragments and emitted particle in coincidence iii) extend the model to be able to run a calculation when no experimental input data are available, iv) account for multiple chance fission and gamma emission before fission, v) account for

  8. Fission modelling with FIFRELIN

    Science.gov (United States)

    Litaize, Olivier; Serot, Olivier; Berge, Léonie

    2015-12-01

    The nuclear fission process gives rise to the formation of fission fragments and emission of particles (n,γ , e-) . The particle emission from fragments can be prompt and delayed. We present here the methods used in the FIFRELIN code, which simulates the prompt component of the de-excitation process. The methods are based on phenomenological models associated with macroscopic and/or microscopic ingredients. Input data can be provided by experiment as well as by theory. The fission fragment de-excitation can be performed within Weisskopf (uncoupled neutron and gamma emission) or a Hauser-Feshbach (coupled neutron/gamma emission) statistical theory. We usually consider five free parameters that cannot be provided by theory or experiments in order to describe the initial distributions required by the code. In a first step this set of parameters is chosen to reproduce a very limited set of target observables. In a second step we can increase the statistics to predict all other fission observables such as prompt neutron, gamma and conversion electron spectra but also their distributions as a function of any kind of parameters such as, for instance, the neutron, gamma and electron number distributions, the average prompt neutron multiplicity as a function of fission fragment mass, charge or kinetic energy, and so on. Several results related to different fissioning systems are presented in this work. The goal in the next decade will be i) to replace some macroscopic ingredients or phenomenological models by microscopic calculations when available and reliable, ii) to be a support for experimentalists in the design of detection systems or in the prediction of necessary beam time or count rates with associated statistics when measuring fragments and emitted particle in coincidence iii) extend the model to be able to run a calculation when no experimental input data are available, iv) account for multiple chance fission and gamma emission before fission, v) account for the

  9. Fission product data library

    International Nuclear Information System (INIS)

    A library is described of data for 584 isotopes of fission products, including decay constants, branching ratios (both burn-up and decay), the type of emitted radiation, relative and absolute yields, capture cross sections for thermal neutrons, and resonance integrals. When a detailed decay scheme is not known, the mean energies of beta particles and neutrino and gamma radiations are given. In the ZVJE SKODA system the library is named BIBFP and is stored on film No 49 of the NE 803 B computer. It is used in calculating the inventory of fission products in fuel elements (and also determining absorption cross sections for burn-up calculations, gamma ray sources, heat generation) and in solving radioactivity transport problems in the primary circuit. It may also be used in the spectrometric method for burn-up determination of fuel elements. The library comprises the latest literary data available. It serves as the basis for library BIBGRFP storing group constants of fission products with independent yields of isotopes from fission. This, in turn, forms the basis for the BIBDN library collecting data on the precursors of delayed neutron emitters. (author)

  10. Recommendations on adopting the values and correlations for calculating the thermophysical and kinetic properties of liquid lead

    Science.gov (United States)

    Savchenko, I. V.; Lezhnin, S. I.; Mosunova, N. A.

    2015-06-01

    Recent years have seen an essentially increased interest in studying the properties of liquid lead, which is primarily connected with the possibility of using it as coolant in nuclear power installations, first of all, in reactors based on fission of heavy nuclei by fast neutrons. The article presents an analysis of published data on the thermophysical and kinetic properties of lead in liquid state, the results of which served as a basis for selecting and recommending correlations to be used in carrying out scientific and engineering calculations. A general assessment of the state of experimental investigations into the thermophysical properties of liquid lead is presented. The presented value of lead solidification temperature is the maximally reliable one. The data on the boiling temperature, melting and vaporization enthalpies, and saturated vapor pressure have been determined with satisfactory accuracy. The published data on the liquid lead heat capacity differ considerably from each other; therefore, the recommended values should be experimentally checked and determined more exactly. The available experimental data on surface tension density, volumetric expansion coefficient, sound velocity, viscosity, and thermal conductivity do not cover the entire range of liquid phase existence temperatures. The temperature region above 1200 K and the crystal-liquid phase transition region are the least studied ones. Additional investigations of these properties in the above-mentioned temperature intervals are necessary. The question about the influence of impurities on the thermophysical properties of lead still remains to be answered and requires experimental investigations.

  11. Fission Spectrum

    Science.gov (United States)

    Bloch, F.; Staub, H.

    1943-08-18

    Measurements of the spectrum of the fission neutrons of 25 are described, in which the energy of the neutrons is determined from the ionization produced by individual hydrogen recoils. The slow neutrons producing fission are obtained by slowing down the fast neutrons from the Be-D reaction of the Stanford cyclotron. In order to distinguish between fission neutrons and the remaining fast cyclotron neutrons both the cyclotron current and the pusle amplifier are modulated. A hollow neutron container, in which slow neutrons have a lifetime of about 2 milliseconds, avoids the use of large distances. This method results in much higher intensities than the usual modulation arrangement. The results show a continuous distribution of neutrons with a rather wide maximum at about 0.8 MV falling off to half of its maximum value at 2.0 MV. The total number of netrons is determined by comparison with the number of fission fragments. The result seems to indicate that only about 30% of the neutrons have energies below .8 MV. Various tests are described which were performed in order to rule out modification of the spectrum by inelastic scattering. Decl. May 4, 1951

  12. Theoretical Description of the Fission Process

    Energy Technology Data Exchange (ETDEWEB)

    Witold Nazarewicz

    2003-07-01

    The main goals of the project can be summarized as follows: Development of effective energy functionals that are appropriate for the description of heavy nuclei. Our goal is to improve the existing energy density (Skyrme) functionals to develop a force that will be used in calculations of fission dynamics. Systematic self-consistent calculations of binding energies and fission barriers of actinide and trans-actinide nuclei using modern density functionals. This will be followed by calculations of spontaneous fission lifetimes and mass and charge divisions using dynamic adiabatic approaches based on the WKB approximation. Investigate novel microscopic (non-adiabatic) methods to study the fission process.

  13. (d,p)-transfer induced fission of heavy radioactive beams

    CERN Document Server

    Veselsky, Martin

    2012-01-01

    (d,p)-transfer induced fission is proposed as a tool to study low energy fission of exotic heavy nuclei. Primary goal is to directly determine the fission barrier height of proton-rich fissile nuclei, preferably using the radio-active beams of isotopes of odd elements, and thus confirm or exclude the low values of fission barrier heights, typically extracted using statistical calculations in the compound nucleus reactions at higher excitation energies. Calculated fission cross sections in transfer reactions of the radioactive beams show sufficient sensitivity to fission barrier height. In the probable case that fission rates will be high enough, mass asymmetry of fission fragments can be determined. Results will be relevant for nuclear astrophysics and for production of super-heavy nuclei. Transfer induced fission offers a possibility for systematic study the low energy fission of heavy exotic nuclei at the ISOLDE.

  14. Sub-library of Updated Fission Barrier Parameters(CENPL-FBP2)

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The fission barrier parameters are important to determine the fission character of a nucleus. The fission barrier parameters and fission level densities are key ingredients in calculations of not only fission cross section but also various cross sections, and spectra for the fissile nuclides, even heavy nuclides at higher incident energies. It is necessaries that the accuracy of fission barrier parameters requires even higher, and nuclides with fission barrier parameters can cover even wider nuclear range.

  15. The etching property of the surface of CR-39 and the track core radius of fission fragment

    CERN Document Server

    Mineyama, D; Yamauchi, T; Oda, K; El-Rahman, A

    2002-01-01

    The etch pits of fission fragments in CR-39 detector have been observed carefully using an atomic force microscope (AFM) after extremely short chemical etching in stirred 6N KOH solution kept at 70degC. It was found that there existed a thin layer where the bulk etch rate is relativity from large the etch-pit growth curve for the etching duration between 10 and 1800 seconds. The track core radius of fission fragment was evaluated to be about 6 nm from the extrapolation of the growth curve in a thinner region. (author)

  16. Calculation of activity content and related properties in PWR and BWR fuel using ORIGEN 2

    International Nuclear Information System (INIS)

    This report lists the conditions for calculations of the core inventory for a PWR and BWR. The calculations have been performed using the computer code ORIGEN 2. The amount (grams), the total radioactivity (bequerels), the thermal power (watts), the radioactivity from theα-decay (bequerels), and the neutron emission (neutrons/sec) from the core after the last burnup have been determined. All the parameters have been calculated as a function of the burnup and the natural decay, the latter over a time period of 0-1.0E07 years. The calculations have been performed for 68 heavy nuclides, 60 daughter nuclides, to the heavy nuclides with atomic numbers under 92, 852 fission products and 7 light nucli ides. The most important results are listed. (author)

  17. Spontaneous fission of superheavy nuclei

    Indian Academy of Sciences (India)

    R A Gherghescu; D N Poenaru

    2015-09-01

    The macroscopic–microscopic method is extended to calculate the deformation energy and penetrability for binary nuclear configurations typical for fission processes. The deformed two-centre shell model is used to obtain single-particle energy levels for the transition region of two partially overlapped daughter and emitted fragment nuclei. The macroscopic part is obtained using the Yukawa-plus-exponential potential. The microscopic shell and pairing corrections are obtained using the Strutinsky and BCS approaches and the cranking formulae yield the inertia tensor. Finally, the WKB method is used to calculate penetrabilities and spontaneous fission half-lives. Calculations are performed for the decay of 282,292120 nuclei.

  18. The effect of atomic electrons on nuclear fission

    OpenAIRE

    Dzuba, V. A.; Flambaum, V. V.

    2008-01-01

    We calculate correction to the nuclear fission barrier produced by the atomic electrons. The result presented in analytical form is convenient to use in future nuclear calculations. The atomic electrons have a small stabilizing effect on nuclei, increasing lifetime in nuclear fission channel. This effect gives a new instrument to study the fission process.

  19. Heat and Fission Product Transport in a Molten U-Zr-O Pool With Crust

    International Nuclear Information System (INIS)

    Heat transfer and fluid flow in a molten pool are influenced by internal volumetric heat generated from the radioactive decay of fission product species retained in the pool. The pool superheat is determined based on the overall energy balance that equates the heat production rate to the heat loss rate. Decay heat of fission products in the pool was estimated by product of the mass concentration and energy conversion factor of each fission product. For the calculation of heat generation rate in the pool, twenty-nine elements were chosen and classified by their chemical properties. The mass concentration of a fission product is obtained from released fraction and the tabular output of the ORIGEN 2 code. The initial core and pool inventories at each time can also be estimated using ORIGEN 2. The released fraction of each fission product is calculated based on the bubble dynamics and mass transport. Numerical analysis was performed for the TMI-2 accident. The pool is assumed to be a partially filled hemispherical geometry and the change of pool geometry during the numerical calculation was neglected. Results of the numerical calculation revealed that the peak temperature of the molten pool significantly decreased and most of the volatile fission products were released from the molten pool during the accident. (authors)

  20. TMI-2 decay power: LASL fission-product and actinide decay power calculations for the President's Commission at Three Mile Island

    Energy Technology Data Exchange (ETDEWEB)

    England, T.R.; Wilson, W.B.

    1979-10-01

    Fission-product and actinide decay heating, gas content, curies, and detailed contributions of the most important nuclide contributors were supplied in a series of letters following requests from the Presidential Commission on the Accident at Three Mile Island. In addition, similar data assuming different irradiation (power) histories were requested for purposes of comparison. This report consolidates the tabular and graphical data supplied and explains its basis.

  1. Calculation of Geometric Properties Using a Personal Computer.

    Science.gov (United States)

    Vawter, D. L.

    1982-01-01

    In introductory mechanics courses it is often necessary to know the geometric properties of some irregular figure. An interactive program (using an Apple II microcomputer) which allows an instructor to determine the geometric properties of an arbitrary figure is described. Includes mathematical formulation, properties of irregular polygons, and…

  2. Relativistic Band Calculation and the Optical Properties of Gold

    DEFF Research Database (Denmark)

    Christensen, N Egede; Seraphin, B. O.

    1971-01-01

    The energy band structure of gold is calculated by the relativistic augmented-plane-wave (RAPW) method. A nonrelativistic calculation is also presented, and a comparison between this and the RAPW results demonstrates that the shifts and splittings due to relativistic effects are of the same order...... of magnitude as the gaps (approximately 1 eV). Various integrated functions, density of states, joint density of states, and energy distributions of joint density of states are derived from the RAPW calculation. These functions are used in an interpretation of photoemission and static reflectance measurements....... It is shown that the photoemission results are extremely well described in terms of a model assuming all transitions to be direct whereas a nondirect model fails. The ε2 profile calculated in a crude model assuming constant matrix elements matches well the corresponding experimental results. The calculated...

  3. WETAIR: A computer code for calculating thermodynamic and transport properties of air-water mixtures

    Science.gov (United States)

    Fessler, T. E.

    1979-01-01

    A computer program subroutine, WETAIR, was developed to calculate the thermodynamic and transport properties of air water mixtures. It determines the thermodynamic state from assigned values of temperature and density, pressure and density, temperature and pressure, pressure and entropy, or pressure and enthalpy. The WETAIR calculates the properties of dry air and water (steam) by interpolating to obtain values from property tables. Then it uses simple mixing laws to calculate the properties of air water mixtures. Properties of mixtures with water contents below 40 percent (by mass) can be calculated at temperatures from 273.2 to 1497 K and pressures to 450 MN/sq m. Dry air properties can be calculated at temperatures as low as 150 K. Water properties can be calculated at temperatures to 1747 K and pressures to 100 MN/sq m. The WETAIR is available in both SFTRAN and FORTRAN.

  4. Effect of nuclear viscosity on fission process

    Energy Technology Data Exchange (ETDEWEB)

    Li Shidong; Kuang Huishun; Zhang Shufa; Xing Jingru; Zhuo Yizhong; Wu Xizhen; Feng Renfa

    1989-02-01

    According to the fission diffusion model, the deformation motion of fission nucleuses is regarded as a diffusion process of quasi-Brownian particles under fission potential. Through simulating such Brownian motion in two dimensional phase space by Monte-Carlo mehtod, the effect of nuclear visocity on Brownian particle diffusion is studied. Dynamical quanties, such as fission rate, kinetic energy distribution on scission, and soon are numerically calculated for various viscosity coefficients. The results are resonable in physics. This method can be easily extended to deal with multi-dimensional diffusion problems.

  5. Application of the dinuclear system model to fission process

    Science.gov (United States)

    Andreev, A. V.; Shneidman, T. M.; Ventura, A.

    2016-01-01

    A theoretical evaluation of the collective excitation spectra of nucleus at large deformations is possible within the framework of the dinuclear system model, which treats the wave function of the fissioning nucleus as a superposition of a mononucleus configuration and two-cluster configurations in a dynamical way, permitting exchange of nucleons between clusters. In this work the method of calculation of the potential energy and the collective spectrum of fissioning nucleus at scission point is presented. Combining the DNS model calculations and the statistical model of fission we calculate the mass, total kinetic energy, and angular distribution of fission fragments for the neutron-induced fission of 239Pu.

  6. Application of the dinuclear system model to fission process

    Directory of Open Access Journals (Sweden)

    Andreev A. V.

    2016-01-01

    Full Text Available A theoretical evaluation of the collective excitation spectra of nucleus at large deformations is possible within the framework of the dinuclear system model, which treats the wave function of the fissioning nucleus as a superposition of a mononucleus configuration and two-cluster configurations in a dynamical way, permitting exchange of nucleons between clusters. In this work the method of calculation of the potential energy and the collective spectrum of fissioning nucleus at scission point is presented. Combining the DNS model calculations and the statistical model of fission we calculate the mass, total kinetic energy, and angular distribution of fission fragments for the neutron–induced fission of 239Pu.

  7. Collective spectra along the fission barrier

    Directory of Open Access Journals (Sweden)

    Pigni M. T.

    2012-12-01

    Full Text Available Discrete and continuous spectra of fissioning nuclei at the humps of fission barriers (Bohr transition states and in the intermediate wells (superdeformed and hyperdeformed states play a key role in the calculation of fission cross sections. A theoretical evaluation of the collective parts of the spectra is possible within the framework of the dinuclear system model, which treats the wave function of the fissioning nucleus as a superposition of a mononucleus configuration and two–cluster configurations in a dynamical way, permitting exchange of upper–shell nucleons between clusters. The impact of theoretical spectra on neutron–induced fission cross sections and, in combination with an improved version of the scission–point model, on angular distribution of fission fragments is evaluated for plutonium isotopes of interest to nuclear energy applications.

  8. Thermodynamic Properties of Selected Homologous Series of Ionic Liquids Calculated Using Molecular Dynamics.

    Science.gov (United States)

    Červinka, Ctirad; Pádua, Agilio A H; Fulem, Michal

    2016-03-10

    This work presents a molecular dynamics simulation study concerning the thermodynamic data of ionic liquids (ILs) including phase change enthalpies, liquid phase densities, radial and spatial distribution functions, and diffusive properties. Three homologous series of ILs were selected for this study, namely, 1-alkyl-3-methylimidazolium tetrafluoroborates, hexafluorophosphates, and 1,1,2,2-tetrafluoroethanesulfonates, so that properties of 36 ILs are calculated in total. The trends of calculated properties are compared to available experimental data and thoroughly discussed in context of the homologous series. The calculated trends of the vaporization enthalpies within the series are supported by analyzing the structural properties of the ILs. An excellent agreement of calculated structural properties (liquid phase density) with the experimental counterparts is reached. The calculated enthalpic properties are overestimated considerably; thus, further development of the force fields for ILs is required. PMID:26848831

  9. Classic Calculations of Static Properties of the Nucleons revisited

    CERN Document Server

    Nasrallah, N F

    2016-01-01

    Classic calculations of the magnetic moments mu_p and mu_n of the nucleons using the traditional exponential kernel show instability with respect to variations of the Borel mass as well as arbitrariness with respect to the choice of the onset of perturbative QCD. The use of a polynomial kernel, the coefficients of which are determined by the masses of the nucleon resonances stabilizes the calculation and provides much better damping of the unknown contribution of the nucleon continuum. The method is also applied to the evaluation of the coupling gA of proton to the axial current and to the strong part of the neutron-proton mass difference Delta M_np. All these quantities depend sensitively on the value of the 4-quark condensate and the value ~ 1.5^2 reproduces the experimental results.

  10. Computer program for calculating thermodynamic and transport properties of fluids

    Science.gov (United States)

    Hendricks, R. C.; Braon, A. K.; Peller, I. C.

    1975-01-01

    Computer code has been developed to provide thermodynamic and transport properties of liquid argon, carbon dioxide, carbon monoxide, fluorine, helium, methane, neon, nitrogen, oxygen, and parahydrogen. Equation of state and transport coefficients are updated and other fluids added as new material becomes available.

  11. Accelerating molecular property calculations with nonorthonormal Krylov space methods

    Science.gov (United States)

    Furche, Filipp; Krull, Brandon T.; Nguyen, Brian D.; Kwon, Jake

    2016-05-01

    We formulate Krylov space methods for large eigenvalue problems and linear equation systems that take advantage of decreasing residual norms to reduce the cost of matrix-vector multiplication. The residuals are used as subspace basis without prior orthonormalization, which leads to generalized eigenvalue problems or linear equation systems on the Krylov space. These nonorthonormal Krylov space (nKs) algorithms are favorable for large matrices with irregular sparsity patterns whose elements are computed on the fly, because fewer operations are necessary as the residual norm decreases as compared to the conventional method, while errors in the desired eigenpairs and solution vectors remain small. We consider real symmetric and symplectic eigenvalue problems as well as linear equation systems and Sylvester equations as they appear in configuration interaction and response theory. The nKs method can be implemented in existing electronic structure codes with minor modifications and yields speed-ups of 1.2-1.8 in typical time-dependent Hartree-Fock and density functional applications without accuracy loss. The algorithm can compute entire linear subspaces simultaneously which benefits electronic spectra and force constant calculations requiring many eigenpairs or solution vectors. The nKs approach is related to difference density methods in electronic ground state calculations and particularly efficient for integral direct computations of exchange-type contractions. By combination with resolution-of-the-identity methods for Coulomb contractions, three- to fivefold speed-ups of hybrid time-dependent density functional excited state and response calculations are achieved.

  12. Transport properties of boron nanotubes investigated by ab initio calculation

    Institute of Scientific and Technical Information of China (English)

    Guo Wei; Hu Yi-Bin; Zhang Yu-Yang; Du Shi-Xuan; Gao Hong-Jun

    2009-01-01

    We investigate atomic and electronic structures of boron nanotubes (BNTs) by using the density functional theory(DFT). The transport properties of BNTs with different diameters and chiralities are studied by the Keldysh nonequi-librium Green function (NEGF) method. It is found that the cohesive energies and conductances of BNTs decrease as their diameters decrease. It is more difficult to form (N, 0) tubes than (M, M) tubes when the diameters of the two kinds of tubes are comparable. However, the (N, 0) tubes have a higher conductance than the (M, M) tubes. When the BNTs are connected to gold electrodes, the coupling between the BNTs and the electrodes will affect the transport properties of tubes significantly.

  13. Fission dynamics within time-dependent Hartree-Fock: boost-induced fission

    CERN Document Server

    Goddard, P M; Rios, A

    2015-01-01

    Background: Nuclear fission is a complex large-amplitude collective decay mode in heavy nuclei. Microscopic density functional studies of fission have previously concentrated on adiabatic approaches based on constrained static calculations ignoring dynamical excitations of the fissioning nucleus, and the daughter products. Purpose: To explore the ability of dynamic mean-field methods to describe induced fission processes, using quadrupole boosts in the nuclide $^{240}$Pu as an example. Methods: Quadrupole constrained Hartree-Fock calculations are used to create a potential energy surface. An isomeric state and a state beyond the second barrier peak are excited by means of instantaneous as well as temporally extended gauge boosts with quadrupole shapes. The subsequent deexcitation is studied in a time-dependent Hartree-Fock simulation, with emphasis on fissioned final states. The corresponding fission fragment mass numbers are studied. Results: In general, the energy deposited by the quadrupole boost is quickl...

  14. Spectral properties of In II from MCDHF calculations

    Energy Technology Data Exchange (ETDEWEB)

    Joensson, Per [Nature, Environment, Society, Malmoe University, S-205 06 Malmoe (Sweden); Andersson, Martin [Department of Physics, Lund University, Box 118, S-221 00 Lund (Sweden)

    2007-06-28

    We report extensive relativistic multiconfiguration Dirac-Hartree-Fock calculations of oscillator strengths and hyperfine structures for a large number of electric dipole transitions in In II. Results for the 5s{sup 21}S{sub 0}-5s5p{sup 3}P{sup o}{sub 0} hyperfine induced transition are also presented. Core polarization is accounted for by means of explicit CI. To describe spin-polarization effects configuration state functions obtained by single excitations from all core-shells are included in the expansions. The computed oscillator strength for the 5s{sup 21}S{sub 0}-5s5p{sup 3}P{sup o}{sub 1} intercombination transition is in good agreement with laser spectroscopy measurements of In{sup +} ions in a radio-frequency trap. The calculated magnetic dipole hyperfine interaction constants agree very well with experimental constants derived from Fourier transform spectra. The problem with off-diagonal interactions affecting the hyperfine structures in closely spaced fine-structure levels is discussed.

  15. Molecular Structure, Theoretical Calculation and Thermodynamic Properties of Tebuconazole

    Institute of Scientific and Technical Information of China (English)

    MA Haixia; SONG Jirong; HUANG Ting; LU Xingqiang; XU Kangzhen; SUN Xiaohong

    2009-01-01

    Single crystals of 5-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)-pentom-3-ol (tebuconazole) were obtained in toluene. The single-crystal X-ray diffraction studies showed that it crystallized in the monoclinic system, with space group P2(1)/c and crystal parameters of a= 1.1645(1) nm, b= 1.6768(2) nm, c= 1.7478(2) nm,β=92.055(2)°, Dc= 1.199 g/cm3, Z=4 and F(000)= 1312. Density functional theory (DFT) B3LYP was employed to optimize the structure and calculate the frequencies of tebuconazole. The calculated geometrical parameters are close to the corresponding experimental ones. The specific heat capacity of the title compound was determined with continuous Cp mode of a mircocalorimeter. In the determining temperature range from 283 to 353 K, the special heat capacity of the title compound presents good linear relation with temperature. Using the determined relation-ship of Cp with temperature T, thermodynamic functions (enthalpy, entropy and Gibbs free energy) of the title compound between 283 and 353 K, relative to the standard temperature 298.15 K, were derived through thermody-namic relationship.

  16. Dynamical effects in fission investigated at high excitation energy

    OpenAIRE

    Benlliure J.

    2016-01-01

    The experimental techniques used for the investigation of nuclear fission have progressed considerably during the last decade. Most of this progress is based on the use of the inverse kinematics technique allowing for the first time the complete isotopic and kinematic characterization of both fission fragments. These measurements make possible to characterize the fissioning system at saddle and at scission, and can be used to benchmark fission model calculations. One of the important ingredie...

  17. Simulative Calculation of Mechanical Property, Binding Energy and Detonation Property of TATB/Fluorine-polymer PBX

    Institute of Scientific and Technical Information of China (English)

    MA, Xiu-Fang; XIAO, Ji-Jun; HUANG, Hui; JU, Xue-Hai; LI, Jin-Shan; XIAO, He-Ming

    2006-01-01

    Molecular dynamics (MD) method was used to simulate 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) coated with fluorine containing polymers. The mechanical properties and binding energies of PBXs were obtained. It was found that when the number of chain monomers of fluorine containing polymers was the same, the elasticity of TATB/F2314 was increased more greatly than others and the binding energy of TATB/F2311 was the largest among four PBXs. Detonation heat and velocity of such four PBXs were calculated according to theoretical and empirical formulas. The results show that the order of detonation heat is TATB>TATB/PVDF>TATB/F2311 >TATB/F2314>TATB/PCTFE while the order of detonation velocity is TATB/PVDF<TATB/F2311 <TATB/F2314<TATB/PCTFE<TATB.

  18. Ab initio Calculations of Optical Properties of Clusters

    CERN Document Server

    Shinde, Ravindra

    2016-01-01

    We have performed systematic large-scale all-electron correlated calculations on boron Bn, aluminum Aln and magnesium Mgn clusters (n=2--5), to study their linear optical absorption spectra. Several possible isomers of each cluster were considered, and their geometries were optimized at the coupled-cluster singles doubles (CCSD) level of theory. Using the optimized ground-state geometries, excited states of different clusters were computed using the multi-reference singles-doubles configuration interaction (MRSDCI) approach, which includes electron correlation effects at a sophisticated level. These CI wavefunctions were used to compute the transition dipole matrix elements connecting the ground and various excited states of different clusters, eventually leading to their linear absorption spectra. The convergence of our results with respect to the basis sets, and the size of the CI expansion was carefully examined. Isomers of a given cluster show a distinct signature spectrum, indicating a strong structure p...

  19. Calculation of large scale relative permeabilities from stochastic properties of the permeability field and fluid properties

    Energy Technology Data Exchange (ETDEWEB)

    Lenormand, R.; Thiele, M.R. [Institut Francais du Petrole, Rueil Malmaison (France)

    1997-08-01

    The paper describes the method and presents preliminary results for the calculation of homogenized relative permeabilities using stochastic properties of the permeability field. In heterogeneous media, the spreading of an injected fluid is mainly sue to the permeability heterogeneity and viscosity fingering. At large scale, when the heterogeneous medium is replaced by a homogeneous one, we need to introduce a homogenized (or pseudo) relative permeability to obtain the same spreading. Generally, is derived by using fine-grid numerical simulations (Kyte and Berry). However, this operation is time consuming and cannot be performed for all the meshes of the reservoir. We propose an alternate method which uses the information given by the stochastic properties of the field without any numerical simulation. The method is based on recent developments on homogenized transport equations (the {open_quotes}MHD{close_quotes} equation, Lenormand SPE 30797). The MHD equation accounts for the three basic mechanisms of spreading of the injected fluid: (1) Dispersive spreading due to small scale randomness, characterized by a macrodispersion coefficient D. (2) Convective spreading due to large scale heterogeneities (layers) characterized by a heterogeneity factor H. (3) Viscous fingering characterized by an apparent viscosity ration M. In the paper, we first derive the parameters D and H as functions of variance and correlation length of the permeability field. The results are shown to be in good agreement with fine-grid simulations. The are then derived a function of D, H and M. The main result is that this approach lead to a time dependent . Finally, the calculated are compared to the values derived by history matching using fine-grid numerical simulations.

  20. Fission mode analysis of the reaction {sup 237}Np(n,f) - possibilities and perspectives

    Energy Technology Data Exchange (ETDEWEB)

    Siegler, P. [Joint Research Centre, Geel (Belgium). Geel Establishment

    1996-03-01

    Fission fragment properties for the reaction {sup 237}Np(n,f) have been measured at the Van de Graaff Laboratory of the IRMM. Using a double gridded ionization chamber the mass, kinetic energy and the angular distribution for both fission fragments could be determined simultaneously for an incident neutron energy range from E{sub n}=0.3 MeV upto E{sub n}=5.5 MeV. Complete datasets have been acquired for 13 different neutron energies covering sub barrier fission as well as fission in the plateau region. A detailed analysis of the fragment distributions and the respective momenta has been carried out, checking the coherence against the excitation energy of the compound nucleus. The consideration of multi-modal fission offers an improved possibility for the description of the fragment distributions backed up by theoretical calculations on the basis of the multi-model random-neck rupture model of Brosa, Grossmann and Mueller. The changes of the fission fragment properties under investigation are completely described and an interpretation of the findings is presented. (author)

  1. Mass Properties Calculation and Fuel Analysis in the Conceptual Design of Uninhabited Air Vehicles

    OpenAIRE

    Ohanian, Osgar John

    2003-01-01

    The determination of an aircraft's mass properties is critical during its conceptual design phase. Obtaining reliable mass property information early in the design of an aircraft can prevent design mistakes that can be extremely costly further along in the development process. In this thesis, several methods are presented in order to automatically calculate the mass properties of aircraft structural components and fuel stored in tanks. The first method set forth calculates the mass prope...

  2. Dynamic simulation of flash drums using rigorous physical property calculations

    Directory of Open Access Journals (Sweden)

    F. M. Gonçalves

    2007-06-01

    Full Text Available The dynamics of flash drums is simulated using a formulation adequate for phase modeling with equations of state (EOS. The energy and mass balances are written as differential equations for the internal energy and the number of moles of each species. The algebraic equations of the model, solved at each time step, are those of a flash with specified internal energy, volume and mole numbers (UVN flash. A new aspect of our dynamic simulations is the use of direct iterations in phase volumes (instead of pressure for solving the algebraic equations. It was also found that an iterative procedure previously suggested in the literature for UVN flashes becomes unreliable close to phase boundaries and a new alternative is proposed. Another unusual aspect of this work is that the model expressions, including the physical properties and their analytical derivatives, were quickly implemented using computer algebra.

  3. Cold fission studies using a double-ionization chamber

    International Nuclear Information System (INIS)

    An investigation on spontaneous fission of 252Cf is described. Both fission fragments are detected coincidentally with a double ionization chamber as a 4 π detector. Special techniques are demonstrated which allow the determination of nuclear masses and charges for cold fission fragments. Detector properties such as systematic errors and their correction are studied with the help of α particles. (orig.)

  4. Nuclear fission and neutron-induced fission cross-sections

    CERN Document Server

    James, G D; Michaudon, A; Michaudon, A; Cierjacks, S W; Chrien, R E

    2013-01-01

    Nuclear Fission and Neutron-Induced Fission Cross-Sections is the first volume in a series on Neutron Physics and Nuclear Data in Science and Technology. This volume serves the purpose of providing a thorough description of the many facets of neutron physics in different fields of nuclear applications. This book also attempts to bridge the communication gap between experts involved in the experimental and theoretical studies of nuclear properties and those involved in the technological applications of nuclear data. This publication will be invaluable to those interested in studying nuclear fis

  5. Numerical calculation of the optical properties for compound aerosol particles

    International Nuclear Information System (INIS)

    The atmosphere aerosol is an important part in earth and atmosphere system. The optical parameters are the important influence factors for evaluating atmospheric environment and studying the aerosol radiation climatic effect. They are also the key parameters for the research on the characteristics of laser propagation in atmosphere. According to the electrical structure of matter, the compound aerosol particles are dispersed into a series of dipoles, then by combining with discrete dipole approximation method and after obtaining the electric dipole moment of each dipole, the authors get the numerical results of the changes of extinction cross section, absorption cross section and asymmetry factor of spherical shape, ellipsoid shape and stratiform compound aerosol particles with wavelength, and made a comparative analysis of the optical parameter values for the ellipsoidal shape of single and composite components aerosol particles. The results show that all the incident wavelength, shape and component of aero- sol particles can affect the optical properties of aerosol particles. These can provides an efficiency approach and foundation for the research of the atmospheric optics, the aerosol climate radiative forcing effect, laser atmospheric transmission, etc. (authors)

  6. Nuclear structure calculations for astrophysical applications

    International Nuclear Information System (INIS)

    Here we present calculated results on such diverse properties as nuclear energy levels, ground-state masses and shapes, β-decay properties and fission-barrier heights. Our approach to these calculations is to use a unified theoretical framework within which the above properties can all be studied. The results are obtained in the macroscopic-microscopic approach in which a microscopic nuclear-structure single-particle model with extensions is combined with a macroscopic model, such as the liquid drop model. In this model the total potential energy of the nucleus may be calculated as a function of shape. The maxima and minima in this function correspond to such features as the ground state, fission saddle points and shape-isomeric states. Various transition rate matrix elements are determined from wave-functions calculated in the single-particle model with pairing and other relevant residual interactions taken into account

  7. Thorium-uranium fission radiography

    Science.gov (United States)

    Haines, E. L.; Weiss, J. R.; Burnett, D. S.; Woolum, D. S.

    1976-01-01

    Results are described for studies designed to develop routine methods for in-situ measurement of the abundance of Th and U on a microscale in heterogeneous samples, especially rocks, using the secondary high-energy neutron flux developed when the 650 MeV proton beam of an accelerator is stopped in a 42 x 42 cm diam Cu cylinder. Irradiations were performed at three different locations in a rabbit tube in the beam stop area, and thick metal foils of Bi, Th, and natural U as well as polished silicate glasses of known U and Th contents were used as targets and were placed in contact with mica which served as a fission track detector. In many cases both bare and Cd-covered detectors were exposed. The exposed mica samples were etched in 48% HF and the fission tracks counted by conventional transmitted light microscopy. Relative fission cross sections are examined, along with absolute Th track production rates, interaction tracks, and a comparison of measured and calculated fission rates. The practicality of fast neutron radiography revealed by experiments to data is discussed primarily for Th/U measurements, and mixtures of other fissionable nuclei are briefly considered.

  8. Heat and fission product transport in molten core material pool with crust

    International Nuclear Information System (INIS)

    Heat transfer and fluid flow in a molten pool are influenced by internal volumetric heat generated from the radioactive decay of fission product species retained in the reactor vessel during a severe accident. The pool superheat is determined based on the overall energy balance that equates the heat production rate to the heat loss rate. Decay heat of fission products in the pool is estimated by product of the mass concentration and energy conversion factor of each fission product. Twenty-nine elements are chosen and classified by their chemical properties to calculate heat generation rate in the pool. The mass concentration of a fission product is obtained from released fraction and the tabular output of the ORIGEN 2 code. The initial core and pool inventories at each time can also be estimated using ORIGEN 2. The released fraction of each fission product is calculated based on the bubble dynamics and mass transport. Numerical analysis is performed for heat and fission product transport in a molten core material pool during the Three Mile Island Unit 2 (TMI-2) accident. The pool is assumed to be a partially filled hemisphere, whose change in geometry is neglected during the numerical calculation. Calculated results indicate that the peak temperature in the molten pool is significantly lowered, since a substantial amount of the volatile fission products is released from the molten pool during progression of the accident. The results may directly be applied to the existing severe accident analysis codes to more mechanistically determine the thermal load to the reactor vessel lower head during the in-vessel retention

  9. Multilevel analysis of the 233U and 235U capture and fission cross-sections and statistical properties of the Kapur-Peierls-type resonance parameters for the S-wave cross-sections of the fissile isotopes

    International Nuclear Information System (INIS)

    At the 1966 Conference on Nuclear Data for Reactors, simultaneous measurements of the capture and fission cross-sections of 233U and 235U were presented. Those measurements have now been analysed with the multilevel formalism developed by Adler and Adler. To obtain consistent sets of resonance parameters the capture and fission data were least-square fitted simultaneously. This analysis was carried out to 60 eV for 233U and to 100 eV for 235U. The main purpose of this analysis was to provide a simple and precise analytical description of the very complex structure of the fission and capture cross-sections of 233U and 235U at low energy. Such an analytical description should be useful to calculate reaction rates in nuclear reactors and to compare experimental data taken with different energy resolutions or at different sample temperatures. For the low-energy resonances of 233U and 235U, the neutron width is always smaller, by at least two orders of magnitude, than the total width. Thus, the total cross-section, for those isotopes, can be approximated as the sum of the absorption cross-section and the potential scattering cross-section. Hence it is possible to compute the total cross-section from the resonance parameters obtained by fitting the fission and capture cross-sections. The total cross-section of 235U computed by this method is compared to the data from a transmission measurement done at Saclay, with the sample at 77 deg. K. The computed total cross-section of 233U is compared with transmission data obtained at Oak Ridge National Laboratory and at the Material Testing Reactor. Such comparisons between data obtained by different experimental techniques illustrate the internal consistency of the low-energy cross-sections of the two main uranium fissile isotopes. The physical interpretation of the resonance parameters is somewhat ambiguous, because such multilevel fits are by no means unique. This is particularly true for 233U since, for this nucleus, the

  10. Fission investigations and evaluation activities at IRMM

    International Nuclear Information System (INIS)

    The IRMM has a longstanding tradition in the field of neutron induced fission physics studies. It is especially well equipped with world-class facilities as the high resolution neutron time-of-flight spectrometer GELINA and the 7 MV Van de Graaff accelerator for the quasi-monoenergetic neutron production. During the past decade several neutron induced fission reactions have been studied in the energy range from eV up to 6 MeV and spontaneous fission. The isotopes under investigation were 235,238 U(n,f), 239 Pu(n,f), 237 Np(n,f), 252 Cf(SF) and 233 Pa(n,f). For all isotopes but 233 Pa, the fission fragment mass-yield and total kinetic energy distributions were measured. 233 Pa was only investigated for the fission cross-section. The results have been described within the multi-modal fission model. The three most dominant fission modes, the two asymmetric standard I (S1) and standard II (S2) as well as the the symmetric superlong mode were used for all the isotopes but 252 Cf. For this isotope at least one other fission mode had to be taken into account, the so--called standard III (S3) mode. Since the theoretical interpretation of experimental results was rather successful also an attempt was made to improve the evaluation of the respective fission cross-section as well as their neutron multiplicities and spectra. Here, the statistical model for fission cross-section evaluation was extended by including the multi-modality concept for fission. Based on the underlying model, separate outer fission barriers have been considered for each mode, while the inner barriers and isomeric wells are assumed to be the same. The self-consistent calculations of the fission cross-section as well as total, capture, elastic and inelastic cross-sections were in good agreement with the experimental data and evaluated nuclear data libraries. As a side product, also fission fragment mass yield distributions have been deduced at incident neutron energies hitherto unaccessible. Very

  11. Recent progress in lattice calculations of properties of open-charm mesons

    CERN Document Server

    Mohler, Daniel

    2015-01-01

    Recent progress in lattice calculations of properties of open-charm mesons, both regular and exotic, is reviewed, with an emphasis on spectroscopy. After reviewing recent calculations of excited state energy levels I will discuss progress in extracting hadronic masses and widths of charmed states from Lattice QCD simulations including low-lying scattering channels directly, to determine phase shift data and bound state/ resonance properties. With regard to other properties results from recent calculations of the $DD^*\\pi$ and $DD\\rho$, $D^*D^*\\rho$ couplings are presented. Beyond regular mesons, searches for explicitly exotic (tetraquark) states are also reviewed.

  12. SPIDER Progress Towards High Resolution Correlated Fission Product Data

    Science.gov (United States)

    Shields, Dan; Meierbachtol, Krista; Tovesson, Fredrik; Arnold, Charles; Blackeley, Rick; Bredeweg, Todd; Devlin, Matt; Hecht, Adam; Jandel, Marian; Jorgenson, Justin; Nelson, Ron; White, Morgan; Spider Team

    2014-09-01

    The SPIDER detector (SPectrometer for Ion DEtermination in fission Research) is under development with the goal of obtaining high-resolution, high-efficiency, correlated fission product data needed for many applications including the modeling of next generation nuclear reactors, stockpile stewardship, and the fundamental understanding of the fission process. SPIDER simultaneously measures velocity and energy of both fission products to calculate fission product yields (FPYs), neutron multiplicity (ν), and total kinetic energy (TKE). A detailed description of the prototype SPIDER detector components will be presented. Characterization measurements with alpha and spontaneous fission sources will also be discussed. LA-UR-14-24875. The SPIDER detector (SPectrometer for Ion DEtermination in fission Research) is under development with the goal of obtaining high-resolution, high-efficiency, correlated fission product data needed for many applications including the modeling of next generation nuclear reactors, stockpile stewardship, and the fundamental understanding of the fission process. SPIDER simultaneously measures velocity and energy of both fission products to calculate fission product yields (FPYs), neutron multiplicity (ν), and total kinetic energy (TKE). A detailed description of the prototype SPIDER detector components will be presented. Characterization measurements with alpha and spontaneous fission sources will also be discussed. LA-UR-14-24875. This work is in part supported by LANL Laboratory Directed Research and Development Projects 20110037DR and 20120077DR.

  13. Fission of heavy nuclei: microscopic study of fission barriers and fragments angular momentum; Fission des noyaux lourds: etude microscopique des barrieres de fission et du moment angulaire des fragments

    Energy Technology Data Exchange (ETDEWEB)

    Bonneau, L

    2003-11-01

    A lot of experimental data on nuclear fission has been being collected for the last 65 years, allowing theoreticians to confront their models with reality. The first part of this work is dedicated to the computation of fission barriers. We have extended the HF + BCS (Hartree Fock + Bandeen-Cooper-Schrieffer) method in order to include a new set of polynomials on which wave functions can be broken to, more accurately than on Hermite's polynomials in the 2 fragment configuration. The fission barriers of 26 heavy nuclei from Thorium-230 to Nobelium-256 have been assessed and compared to experimental data, it appears that differences are no greater than 1 MeV. We have discovered a neat correlation between the variation of the experimental fission lifetimes of even Fermium isotopes and the computed heights of second barriers. Moreover our model reproduces the hyper-deformed well of Thorium-230 with a good agreement on the well depth. The second part deals with the scission region. We have performed Hartree-Fock calculations in order to explore different ways of fragmentation. We have shown that the harmonic oscillator gives a valid description of such ways. In order to compute the mean value of J{sup 2} in the fragments we have been driven to propose an adequate definition of that quantity consistent with the non-locality property of the J{sup 2} operator. (A.C.)

  14. Fission dynamics within time-dependent Hartree-Fock. II. Boost-induced fission

    Science.gov (United States)

    Goddard, Philip; Stevenson, Paul; Rios, Arnau

    2016-01-01

    Background: Nuclear fission is a complex large-amplitude collective decay mode in heavy nuclei. Microscopic density functional studies of fission have previously concentrated on adiabatic approaches based on constrained static calculations ignoring dynamical excitations of the fissioning nucleus and the daughter products. Purpose: We explore the ability of dynamic mean-field methods to describe induced fission processes, using quadrupole boosts in the nuclide 240Pu as an example. Methods: Following upon the work presented in Goddard et al. [Phys. Rev. C 92, 054610 (2015)], 10.1103/PhysRevC.92.054610, quadrupole-constrained Hartree-Fock calculations are used to create a potential energy surface. An isomeric state and a state beyond the second barrier peak are excited by means of instantaneous as well as temporally extended gauge boosts with quadrupole shapes. The subsequent deexcitation is studied in a time-dependent Hartree-Fock simulation, with emphasis on fissioned final states. The corresponding fission fragment mass numbers are studied. Results: In general, the energy deposited by the quadrupole boost is quickly absorbed by the nucleus. In instantaneous boosts, this leads to fast shape rearrangements and violent dynamics that can ultimately lead to fission. This is a qualitatively different process than the deformation-induced fission. Boosts induced within a finite time window excite the system in a relatively gentler way and do induce fission but with a smaller energy deposition. Conclusions: The fission products obtained using boost-induced fission in time-dependent Hartree-Fock are more asymmetric than the fragments obtained in deformation-induced fission or the corresponding adiabatic approaches.

  15. Theory and applications of the fission matrix method for continuous-energy Monte Carlo

    International Nuclear Information System (INIS)

    Highlights: • The fission matrix method is implemented into the MCNP Monte Carlo code. • Eigenfunctions and eigenvalues of power distributions are shown and studied. • Source convergence acceleration is demonstrated for a fuel storage vault problem. • Forward flux eigenmodes and relative uncertainties are shown for a reactor problem. • Eigenmodes expansions are performed during source convergence for a reactor problem. - Abstract: The fission matrix method can be used to provide estimates of the fundamental mode fission distribution, the dominance ratio, the eigenvalue spectrum, and higher mode forward and adjoint eigenfunctions of the fission distribution. It can also be used to accelerate the convergence of power method iterations and to provide basis functions for higher-order perturbation theory. The higher-mode fission sources can be used to determine higher-mode forward fluxes and tallies, and work is underway to provide higher-mode adjoint-weighted fluxes and tallies. These aspects of the method are here both theoretically justified and demonstrated, and then used to investigate fundamental properties of the transport equation for a continuous-energy physics treatment. Implementation into the MCNP6 Monte Carlo code is also discussed, including a sparse representation of the fission matrix, which permits much larger and more accurate representations. Properties of the calculated eigenvalue spectrum of a 2D PWR problem are discussed: for a fine enough mesh and a sufficient degree of sampling, the spectrum both converges and has a negligible imaginary component. Calculation of the fundamental mode of the fission matrix for a fuel storage vault problem shows how convergence can be accelerated by over a factor of ten given a flat initial distribution. Forward fluxes and the relative uncertainties for a 2D PWR are shown, both of which qualitatively agree with expectation. Lastly, eigenmode expansions are performed during source convergence of the 2D PWR

  16. Conservation of Isospin in Neutron-rich Fission Fragments

    Science.gov (United States)

    Jain, A. K.; Choudhury, D.; Maheshwari, B.

    2014-06-01

    On the occasion of the 75th anniversary of the fission phenomenon, we present a surprisingly simple result which highlights the important role of isospin and its conservation in neutron rich fission fragments. We have analysed the fission fragment mass distribution from two recent heavyion reactions 238U(18O,f) and 208Pb(18O,f) as well as a thermal neutron fission reaction 245Cm(nth,f). We find that the conservation of the total isospin explains the overall trend in the observed relative yields of fragment masses in each fission pair partition. The isospin values involved are very large making the effect dramatic. The findings open the way for more precise calculations of fission fragment distributions in heavy nuclei and may have far reaching consequences for the drip line nuclei, HI fusion reactions, and calculation of decay heat in the fission phenomenon.

  17. Conservation of Isospin in Neutron-Rich Fission Fragments

    CERN Document Server

    Jain, Ashok Kumar; Maheshwari, Bhoomika

    2014-01-01

    On the occasion of the $75^{th}$ anniversary of the fission phenomenon, we present a surprisingly simple result which highlights the important role of isospin and its conservation in neutron rich fission fragments. We have analysed the fission fragment mass distribution from two recent heavy-ion reactions $^{238}$U($^{18}$O,f) and $^{208}$Pb($^{18}$O,f) as well as a thermal neutron fission reaction $^{245}$Cm(n$^{th}$,f). We find that the conservation of the total isospin explains the overall trend in the observed relative yields of fragment masses in each fission pair partition. The isospin values involved are very large making the effect dramatic. The findings open the way for more precise calculations of fission fragment distributions in heavy nuclei and may have far reaching consequences for the drip line nuclei, HI fusion reactions, and calculation of decay heat in the fission phenomenon.

  18. Continuous-Energy Adjoint Flux and Perturbation Calculation using the Iterated Fission Probability Method in Monte Carlo Code TRIPOLI-4® and Underlying Applications

    Science.gov (United States)

    Truchet, G.; Leconte, P.; Peneliau, Y.; Santamarina, A.; Malvagi, F.

    2014-06-01

    Pile-oscillation experiments are performed in the MINERVE reactor at the CEA Cadarache to improve nuclear data accuracy. In order to precisely calculate small reactivity variations (kinetic parameters (βeff, Λeff) or sensitivity parameters.

  19. Microscopic Theory of Nuclear Fission: A Review

    CERN Document Server

    Schunck, N

    2015-01-01

    This article reviews how nuclear fission is described within nuclear density functional theory. In spontaneous fission, half-lives are the main observables and quantum tunnelling the essential concept, while in induced fission the focus is on fragment properties and explicitly time-dependent approaches are needed. The cornerstone of the current microscopic theory of fission is the energy density functional formalism. Its basic tenets, including tools such as the HFB theory, effective two-body effective nuclear potentials, finite-temperature extensions and beyond mean-field corrections, are presented succinctly. The EDF approach is often combined with the hypothesis that the time-scale of the large amplitude collective motion driving the system to fission is slow compared to typical time-scales of nucleons inside the nucleus. In practice, this hypothesis of adiabaticity is implemented by introducing (a few) collective variables and mapping out the many-body Schr\\"odinger equation into a collective Schr\\"odinge...

  20. cluster-lensing: Tools for calculating properties and weak lensing profiles of galaxy clusters

    Science.gov (United States)

    Ford, Jes

    2016-05-01

    The cluster-lensing package calculates properties and weak lensing profiles of galaxy clusters. Implemented in Python, it includes cluster mass-richness and mass-concentration scaling relations, and NFW halo profiles for weak lensing shear, the differential surface mass density ΔΣ(r), and for magnification, Σ(r). Optionally the calculation will include the effects of cluster miscentering offsets.

  1. First-principle Calculation of the Properties of Ti3SiC2

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    The electronic and structural properties for Ti3SiC2 were studied using the first-principle calculation method. By using the calculated band structure and density of states, the high electrical conductivity of Ti3SiC2 are explained.The bonding character of Ti3SiC2 is analyzed in the map of charge density distribution.

  2. First principles calculations of the structural and electronic properties of(CdSe)n clusters

    Institute of Scientific and Technical Information of China (English)

    WANG Xin-qiang; CHEN Yong

    2004-01-01

    The structural and electronic properties of (CdSe)n(1≤n≤5) clusters are calculated using density functional theory within the pseudopotential and generalized gradient approximations. The calculated binding energies and highest occupied molecular orbitallowest unoccupied molecular orbital gaps are compared with those obtained within local density approximation.

  3. Calculation of the thermodynamic properties of liquid Ag–In–Sb alloys

    Directory of Open Access Journals (Sweden)

    DRAGANA ZIVKOVIC

    2006-03-01

    Full Text Available The results of calculations of the thermodynamic properties of liquid Ag–In–Sb alloys are presented in this paper. The Redlich–Kister–Muggianu model was used for the calculations. Based on known thermodynamic data for constitutive binary systems and available experimental data for the investigated ternary system, the ternary interaction parameter for the liquid phase in the temperature range 1000–1200 K was determined. Comparison between experimental and calculated results showed their good mutual agreement.

  4. \\textit{Ab initio} calculation of transport and optical properties of aluminum: influence of simulation parameters

    OpenAIRE

    Knyazev, D. V.; Levashov, P. R.

    2013-01-01

    This work is devoted to the \\textit{ab initio} calculation of transport and optical properties of aluminum. The calculation is based on the quantum molecular dynamics simulation, density functional theory and the Kubo-Greenwood formula. Mainly the calculations are performed for liquid aluminum at near-normal densities for the temperatures from melting up to 20000 K. The results on dynamic electrical conductivity, static electrical conductivity and thermal conductivity are obtained and compare...

  5. Phase transition and elastic properties of zinc sulfide under high pressure from first principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Dai, Wei [Hubei Univ. of Education, Wuhan (China). Dept. of Physics and Electronics; Chinese Academy of Engineering Physics, Mianyang (China). Inst. of Fluid Physics; Song, Jin-Fan; Wang, Ping; Lu, Cheng; Lu, Zhi-Wen [Nanyang Normal Univ. (China). Dept. of Physics; Tan, Xiao-Ming [Ludong Univ., Yantai (China). Dept. of Physics

    2011-10-15

    A theoretical investigation on structural and elastic properties of zinc sulfide semiconductor under high pressure is performed by employing the first-principles method based on the density functional theory. The calculated results show that the transition pressure P{sub t} for the structural phase transition from the B3 structure to the B1 structure is 17.04 GPa. The calculated values are generally speaking in good agreement with experiments and with similar theoretical calculations. (orig.)

  6. Geometrical and statistical factors in fission of small metal clusters

    OpenAIRE

    Obolensky, O. I.; Lyalin, A. G.; Solov'yov, A. V.; Greiner, W.

    2005-01-01

    Fission of metastable charged univalent metal clusters has been studied on example of Na_{10}^{2+} and Na_{18}^{2+} clusters by means of density functional theory methods. Energetics of the process, i.e. dissociation energies and fission barriers, as well as its dynamics, i.e. fission pathways, have been analyzed. The dissociation energies and fission barriers have been calculated for the full range of fission channels for the Na_{10}^{2+} cluster. The impact of cluster structure on the fissi...

  7. Study of asymmetric fission yield behavior from neutron-deficient Hg isotope

    Energy Technology Data Exchange (ETDEWEB)

    Perkasa, Y. S. [Department of Physics, Sunan Gunung Djati State Islamic University Bandung, Jl. A.H Nasution No. 105 Cibiru, Bandung (Indonesia); Waris, A., E-mail: awaris@fi.itb.ac.id; Kurniadi, R., E-mail: awaris@fi.itb.ac.id; Su' ud, Z., E-mail: awaris@fi.itb.ac.id [Nuclear Physics and Biophysics Research Division, Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesa No. 10 Bandung 40132 (Indonesia)

    2014-09-30

    A study of asymmetric fission yield behavior from a neutron-deficient Hg isotope has been conducted. The fission yield calculation of the neutron-deficient Hg isotope using Brownian Metropolis shape had showed unusual result at decreasing energy. In this paper, this interesting feature will be validated by using nine degree of scission shapes parameterization from Brosa model that had been implemented in TALYS nuclear reaction code. This validation is intended to show agreement between both model and the experiment result. The expected result from these models considered to be different due to dynamical properties that implemented in both models.

  8. Computer program for calculation of complex chemical equilibrium compositions and applications. Supplement 1: Transport properties

    Science.gov (United States)

    Gordon, S.; Mcbride, B.; Zeleznik, F. J.

    1984-01-01

    An addition to the computer program of NASA SP-273 is given that permits transport property calculations for the gaseous phase. Approximate mixture formulas are used to obtain viscosity and frozen thermal conductivity. Reaction thermal conductivity is obtained by the same method as in NASA TN D-7056. Transport properties for 154 gaseous species were selected for use with the program.

  9. Report on simulation of fission gas and fission product diffusion in UO2

    Energy Technology Data Exchange (ETDEWEB)

    Andersson, Anders David [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Science and Technology Division; Perriot, Romain Thibault [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Science and Technology Division; Pastore, Giovanni [Idaho National Lab. (INL), Idaho Falls, ID (United States). Fuel Modeling and Simulation Dept.; Tonks, Michael R. [Idaho National Lab. (INL), Idaho Falls, ID (United States). Fuel Modeling and Simulation Dept.; Cooper, Michael William [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Science and Technology Division; Liu, Xiang-Yang [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Science and Technology Division; Goyal, Anuj [Univ. of Florida, Gainesville, FL (United States). Dept. of Materials Science and Engineering; Uberuaga, Blas P. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Science and Technology Division; Stanek, Christopher Richard [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Science and Technology Division

    2016-07-22

    In UO2 nuclear fuel, the retention and release of fission gas atoms such as xenon (Xe) are important for nuclear fuel performance by, for example, reducing the fuel thermal conductivity, causing fuel swelling that leads to mechanical interaction with the clad, increasing the plenum pressure and reducing the fuel–clad gap thermal conductivity. We use multi-­scale simulations to determine fission gas diffusion mechanisms as well as the corresponding rates in UO2 under both intrinsic and irradiation conditions. In addition to Xe and Kr, the fission products Zr, Ru, Ce, Y, La, Sr and Ba have been investigated. Density functional theory (DFT) calculations are used to study formation, binding and migration energies of small clusters of Xe atoms and vacancies. Empirical potential calculations enable us to determine the corresponding entropies and attempt frequencies for migration as well as investigate the properties of large clusters or small fission gas bubbles. A continuum reaction-­diffusion model is developed for Xe and point defects based on the mechanisms and rates obtained from atomistic simulations. Effective fission gas diffusivities are then obtained by solving this set of equations for different chemical and irradiation conditions using the MARMOT phase field code. The predictions are compared to available experimental data. The importance of the large XeU3O cluster (a Xe atom in a uranium + oxygen vacancy trap site with two bound uranium vacancies) is emphasized, which is a consequence of its high mobility and high binding energy. We find that the XeU3O cluster gives Xe diffusion coefficients that are higher for intrinsic conditions than under irradiation over a wide range of temperatures. Under irradiation the fast-­moving XeU3O cluster recombines quickly with irradiation induced interstitial U ions, while this mechanism is less important for intrinsic conditions. The net result is higher

  10. Report on simulation of fission gas and fission product diffusion in UO2

    Energy Technology Data Exchange (ETDEWEB)

    Andersson, Anders David [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Science and Technology Division; Perriot, Romain Thibault [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Science and Technology Division; Pastore, Giovanni [Idaho National Lab. (INL), Idaho Falls, ID (United States). Fuel Modeling and Simulation Dept.; Tonks, Michael R. [Idaho National Lab. (INL), Idaho Falls, ID (United States). Fuel Modeling and Simulation Dept.; Cooper, Michael William [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Science and Technology Division; Liu, Xiang-Yang [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Science and Technology Division; Goyal, Anuj [Univ. of Florida, Gainesville, FL (United States). Dept. of Materials Science and Engineering; Uberuaga, Blas P. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Science and Technology Division; Stanek, Christopher Richard [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Science and Technology Division

    2016-07-22

    In UO2 nuclear fuel, the retention and release of fission gas atoms such as xenon (Xe) are important for nuclear fuel performance by, for example, reducing the fuel thermal conductivity, causing fuel swelling that leads to mechanical interaction with the clad, increasing the plenum pressure and reducing the fuel–clad gap thermal conductivity. We use multi-­scale simulations to determine fission gas diffusion mechanisms as well as the corresponding rates in UO2 under both intrinsic and irradiation conditions. In addition to Xe and Kr, the fission products Zr, Ru, Ce, Y, La, Sr and Ba have been investigated. Density functional theory (DFT) calculations are used to study formation, binding and migration energies of small clusters of Xe atoms and vacancies. Empirical potential calculations enable us to determine the corresponding entropies and attempt frequencies for migration as well as investigate the properties of large clusters or small fission gas bubbles. A continuum reaction-­diffusion model is developed for Xe and point defects based on the mechanisms and rates obtained from atomistic simulations. Effective fission gas diffusivities are then obtained by solving this set of equations for different chemical and irradiation conditions using the MARMOT phase field code. The predictions are compared to available experimental data. The importance of the large XeU3O cluster (a Xe atom in a uranium + oxygen vacancy trap site with two bound uranium vacancies) is emphasized, which is a consequence of its high mobility and high binding energy. We find that the XeU3O cluster gives Xe diffusion coefficients that are higher for intrinsic conditions than under irradiation over a wide range of temperatures. Under irradiation the fast-­moving XeU3O cluster recombines quickly with irradiation-induced interstitial U ions, while this mechanism is less important for intrinsic conditions. The net result is higher

  11. First principles calculation of material properties of group IV elements and III-V compounds

    OpenAIRE

    Malone, Brad Dean

    2012-01-01

    This thesis presents first principles calculations on the properties of group IV elements and group III-V compounds. It includes investigations into what structure a material is likely to form in, and given that structure, what are its electronic, optical, and lattice dynamical properties as well as what are the properties of defects that might be introduced into the sample. The thesis is divided as follows:Chapter 1 contains some of the conceptual foundations used in the present work. These ...

  12. Fission neutron statistical emission

    International Nuclear Information System (INIS)

    The statistical model approach FINESSE (FIssion NEutronS' Statistical Emission) for the description of fission neutron multiplicities, energy spectra and angular distributions is described. Based on an extended Weisskopf ansatz and on a realistic temperature distribution it provides a fragment mass number dependent description of fission neutron data. Model parameters (optical potential, n/γ competition) were fixed on the basis of the 252Cf(sf) (nuclear data standard). Combined with a phenomenological fission model for predicting relevant fragment data as function of asymmetry. FINESSE can be applied to any fission reaction of actinides in the Th-Cf region without further parameter adjustment. Results are presented for 252Cf(sf) and neutron induced fission of 235U, 239Pu, 232Th. Effects of multiple-chance fission are discussed for 232Th(n,xnf) reacation. (author). 46 refs, 11 figs

  13. 14. International workshop on nuclear fission physics. Proceedings

    International Nuclear Information System (INIS)

    The meetings on nuclear fission took place 12-15 October 1998 and was organized by Institute of Physics and Power Engineering. The aim of the workshop was to present and discuss main new both theoretical and experimental results obtained in the area of nuclear fission, dynamical feature, properties of fission fragments and complementary radiation. As usual the program of the workshop was designed to cover a wide range of physical phenomena - from low energy and spontaneous fission to fission of hot rotating nuclei and multifragmentation at intermediate and high energies. Reaction induced by slow and fast neutron, light and heavy ions were discussed

  14. Analysis of stress-induced duplex destabilization (SIDD properties of replication origins, genes and intergenes in the fission yeast, Schizosaccharomyces pombe

    Directory of Open Access Journals (Sweden)

    Yadav Mukesh P

    2012-11-01

    Full Text Available Abstract Background Replication and transcription, the two key functions of DNA, require unwinding of the DNA double helix. It has been shown that replication origins in the budding yeast, Saccharomyces cerevisiae contain an easily unwound stretch of DNA. We have used a recently developed method for determining the locations and degrees of stress-induced duplex destabilization (SIDD for all the reported replication origins in the genome of the fission yeast, Schizosaccharomyces pombe. Results We have found that the origins are more susceptible to SIDD as compared to the non-origin intergenic regions (NOIRs and genes. SIDD analysis of many known origins in other eukaryotes suggests that SIDD is a common property of replication origins. Interestingly, the previously shown deletion-dependent changes in the activities of the origins of the ura4 origin region on chromosome 3 are paralleled by changes in SIDD properties, suggesting SIDD’s role in origin activity. SIDD profiling following in silico deletions of some origins suggests that many of the closely spaced S. pombe origins could be clusters of two or three weak origins, similar to the ura4 origin region. Conclusion SIDD appears to be a highly conserved, functionally important property of replication origins in S. pombe and other organisms. The distinctly low SIDD scores of origins and the long range effects of genetic alterations on SIDD properties provide a unique predictive potential to the SIDD analysis. This could be used in exploring different aspects of structural and functional organization of origins including interactions between closely spaced origins.

  15. MCNP6 Fission Multiplicity with FMULT Card

    Energy Technology Data Exchange (ETDEWEB)

    Wilcox, Trevor [Los Alamos National Laboratory; Fensin, Michael Lorne [Los Alamos National Laboratory; Hendricks, John S. [Los Alamos National Laboratory; James, Michael R. [Los Alamos National Laboratory; McKinney, Gregg W. [Los Alamos National Laboratory

    2012-06-18

    With the merger of MCNPX and MCNP5 into MCNP6, MCNP6 now provides all the capabilities of both codes allowing the user to access all the fission multiplicity data sets. Detailed in this paper is: (1) the new FMULT card capabilities for accessing these different data sets; (2) benchmark calculations, as compared to experiment, detailing the results of selecting these separate data sets for thermal neutron induced fission on U-235.

  16. Fission Barriers of Compound Superheavy Nuclei

    OpenAIRE

    Pei, J C; Nazarewicz, W.; Sheikh, J. A.; Kerman, A. K.

    2009-01-01

    The dependence of fission barriers on the excitation energy of the compound nucleus impacts the survival probability of superheavy nuclei synthesized in heavy-ion fusion reactions. In this work, we investigate the isentropic fission barriers by means of the self-consistent nuclear density functional theory. The relationship between isothermal and isentropic descriptions is demonstrated. Calculations have been carried out for $^{264}$Fm, $^{272}$Ds, $^{278}$112, $^{292}$114, and $^{312}$124. F...

  17. Rupture of the neck in nuclear fission

    International Nuclear Information System (INIS)

    We introduce a degree of freedom to describe the rupture of the neck in nuclear fission and calculate the point at which the neck ruptures as the nucleus descends dynamically from its fission saddle point. This is done by mentally slicing the system into two portions at its minimum neck radius and calculating the force required to separate the two portions while keeping their shapes fixed. This force is obtained by differentiating with respect to separation the sum of the Coulomb and nuclear interaction energies between the two portions. For nuclei throughout the Periodic Table we calculate this force along dynamical paths leading from the fission saddle point. The force is initially attractive but becomes repulsive when the neck reaches a critical size. For actinide nuclei the neck radius at which rupture occurs is about 2 fm. This increases the calculated translational kinetic energy of the fission fragments at infinity relative to that calculated for scission occurring at zero neck radius. With the effect of neck rupture taken into account, we calculate and compare with experimental results fission-fragment kinetic energies for two types of nuclear dissipation: ordinary two-body viscosity and one-body dissipation

  18. The chemistry of the fission products

    International Nuclear Information System (INIS)

    This is a review of chemistry of some chemical elements in fission products. The elements mentioned are krypton, xenon, rubidium, caesium, silver, strontium, barium, cadmium, rare earth elements, zirconium, niobium, antimony, molybdenum, tellurium, technetium, bromine, iodine, ruthenium, rhodium and palladium. The chemistry of elements and their oxides is briefly given together with the chemical species in aqueous solution. The report also contains tables of the physical properties of the elements and their oxides, of fission products nuclides with their half-life and fission yields and of the permissible concentrations. (author)

  19. Calculation of the molecular properties of five cephalosporins: cephradine, cephalexin, cefadroxil, cefprozil and ceftobiprole

    Directory of Open Access Journals (Sweden)

    Elso Manuel Cruz Cruz

    2010-11-01

    Full Text Available Background: The side chains attached to the 7-amino cephalosporanic acid, the structural basis of cephalosporin, condition its molecular properties and cause differences in its pharmacological action. Molecular modeling contributes to further knowledge about this relationship. Objective: To calculate structural and electronic properties of five cephalosporins: cephradine, cephalexin, cefadroxil, cefprozil and ceftobiprole. Methods: A theoretical study using quantum mechanics methods to model the structure and electronic properties of the cephalosporins listed above was conducted. Molecular geometries were optimized with semi-empirical calculations, according to the parameterized number three model. The molecular properties were calculated following the density functional theory. The densities of atomic charges and the frontier orbitals were analyzed. Comparisons were established to measure the effect of substituents on the properties of the beta-lactam ring. All calculations were run on personal computers belonging to the Medical Sciences University of Las Tunas, from November 2009 to March 2010. Results: The structural parameters of the beta-lactam ring do not change as a result of changes in the side chains. The ring has a marked tendency to planarity. The ceftobiprole is different from the rest of the cephalosporins in the spatial disposition of the side chain, which facilitates access to the carbonyl carbon. There are no significant variations in the charge densities, especially in the positive charge of this carbon. Conclusions: The structure and electronic properties of the beta-lactam ring have no significant changes among modeled cephalosporins. The three dimensional structure of ceftobiprole favors a higher reactivity.

  20. Fusion and fission properties of rapidly rotating nuclei 40Ar + 238U → 278110 at E/sub cm/ = 291 MeV

    International Nuclear Information System (INIS)

    Coincident fission fragments were detected to study the complete capture reaction, 40Ar + 238U → 278110 → f, at E/sub cm/ = 291 MeV (E/sub lab/ = 340 MeV). The detection system had a high efficiency to detect and subsequently veto events showing evidence of incomplete momentum transfer. The angular distribution of fission fragments was obtained between the center-of-mass angles of 1190 and 1640. The mass distributions of the fission fragments were also obtained for these angles. One non-coincident measurement made at theta/sub cm/ = 43.70 confirmed the symmetry of the angular distribution about 900. This study is distinguished from other recent studies by the use of a novel veto technique. This is the first measurement which has not been compromised by contamination with incomplete momentum-transfer reactions due to either pre-equilibrium emission or fission following deeply inelastic scattering. This is also the first investigation which reports detailed angular distributions with a majority (approx. 90%) of the capture cross section leading to nuclei having vanishing fission barriers. The rotating liquid-drop-model parameters were extracted from the data. The RLDM shapes along with statistical fission models, when applied to all partial waves, fail to reproduce the angular distributions. We interpret the angular distributions by applying statistical-equilibrium models and RLDM shapes for the nonvanishing fission-barrier partial waves and by assuming that the vanishing fission-barrier partial-wave contribution is given by l/sin theta. A l/sin theta distribution is expected for a system which has not reached complete statistical equilibrium and maintains a memory of its entrance channel, with the fission fragments being emitted in the reaction plane defined by the initial contact

  1. Evaluation of fission gas release in Oskarshamn 2 fuel rods

    International Nuclear Information System (INIS)

    Data on fission gas release from 30 Oskarshamn 2 fuel rods is presented and analyzed. These rods were selected by gamma scanning screening measurements performed on 65 fuel rods. The rods experienced peak power levels 25-34 kW/m in the burnup range of 18.5 to 41 MWd/kg U, higher power and burnups than the previous experimental programs, the Oskarshamn 1 and Barsebeck 1 rods. As a result, a larger fraction of rods fall into the high fission gas release group. The STAV5 code is used for the analysis of fission gas release data. The code is capable in most instances to capture the experimental points. It takes as an input the fuel rod design dimensions data and power histories calculated by other ASEA-ATOM codes. With STAV5, one is enabled to treat each rod individually on the bases of its detailed power histories and its UO2 stability properties. The report includes manufacturing data, PIE data, and the description of the models used in STAV5 for gas release prediction. The results of STAV5 calculations for a number of rods are reported and several remarks for improvements have been proposed. (author)

  2. Fission Matrix Capability for MCNP Monte Carlo

    Energy Technology Data Exchange (ETDEWEB)

    Carney, Sean E. [Los Alamos National Laboratory; Brown, Forrest B. [Los Alamos National Laboratory; Kiedrowski, Brian C. [Los Alamos National Laboratory; Martin, William R. [Los Alamos National Laboratory

    2012-09-05

    In a Monte Carlo criticality calculation, before the tallying of quantities can begin, a converged fission source (the fundamental eigenvector of the fission kernel) is required. Tallies of interest may include powers, absorption rates, leakage rates, or the multiplication factor (the fundamental eigenvalue of the fission kernel, k{sub eff}). Just as in the power iteration method of linear algebra, if the dominance ratio (the ratio of the first and zeroth eigenvalues) is high, many iterations of neutron history simulations are required to isolate the fundamental mode of the problem. Optically large systems have large dominance ratios, and systems containing poor neutron communication between regions are also slow to converge. The fission matrix method, implemented into MCNP[1], addresses these problems. When Monte Carlo random walk from a source is executed, the fission kernel is stochastically applied to the source. Random numbers are used for: distances to collision, reaction types, scattering physics, fission reactions, etc. This method is used because the fission kernel is a complex, 7-dimensional operator that is not explicitly known. Deterministic methods use approximations/discretization in energy, space, and direction to the kernel. Consequently, they are faster. Monte Carlo directly simulates the physics, which necessitates the use of random sampling. Because of this statistical noise, common convergence acceleration methods used in deterministic methods do not work. In the fission matrix method, we are using the random walk information not only to build the next-iteration fission source, but also a spatially-averaged fission kernel. Just like in deterministic methods, this involves approximation and discretization. The approximation is the tallying of the spatially-discretized fission kernel with an incorrect fission source. We address this by making the spatial mesh fine enough that this error is negligible. As a consequence of discretization we get a

  3. WASP: A flexible FORTRAN 4 computer code for calculating water and steam properties

    Science.gov (United States)

    Hendricks, R. C.; Peller, I. C.; Baron, A. K.

    1973-01-01

    A FORTRAN 4 subprogram, WASP, was developed to calculate the thermodynamic and transport properties of water and steam. The temperature range is from the triple point to 1750 K, and the pressure range is from 0.1 to 100 MN/m2 (1 to 1000 bars) for the thermodynamic properties and to 50 MN/m2 (500 bars) for thermal conductivity and to 80 MN/m2 (800 bars) for viscosity. WASP accepts any two of pressure, temperature, and density as input conditions. In addition, pressure and either entropy or enthalpy are also allowable input variables. This flexibility is especially useful in cycle analysis. The properties available in any combination as output include temperature, density, pressure, entropy, enthalpy, specific heats, sonic velocity, viscosity, thermal conductivity, surface tension, and the Laplace constant. The subroutine structure is modular so that the user can choose only those subroutines necessary to his calculations. Metastable calculations can also be made by using WASP.

  4. Spontaneous fission of 256Rf, new data

    Science.gov (United States)

    Svirikhin, A. I.; Yeremin, A. V.; Izosimov, I. N.; Isaev, A. V.; Kuznetsov, A. N.; Malyshev, O. N.; Popeko, A. G.; Popov, Yu. A.; Sokol, E. A.; Chelnokov, M. L.; Chepigin, V. I.; Andel, B.; Asfari, M. Z.; Gall, B.; Yoshihiro, N.; Kalaninova, Z.; Mullins, S.; Piot, J.; Stefanova, E.; Tonev, D.

    2016-07-01

    Spontaneous fission properties of the short-lived neutron-deficient 256Rf nucleus produced in the complete fusion reaction with a beam of multiply charged heavy 50Ti ions from the U-400 cyclotron (FLNR, JINR) are experimentally investigated. Its half-life and decay branching ratio are measured. The average number of neutrons per spontaneous fission of 256Rf (bar v = 4.47 ± 0.09) is determined for the first time.

  5. 混合堆增殖钍基燃料组件中子学分析%Neutronics Calculation of Fusion-Fission Hybrid Breeding Thorium Fuel Assembly

    Institute of Scientific and Technical Information of China (English)

    马续波; 陈义学; 全国萍; 王悦; 韩静茹; 陆道纲

    2012-01-01

    A preliminary comparative study of the physical properties among 17×17 fuel assembly in PWRs for prototype between uranium assembly and hybrid breeding thorium-based assembly has been investigated respectively using the DRAGON software. The parameters such as fuel temperature coefficient, moderator temperature coefficient and that variation as a function of operation period have been investigated. Results show that the neutron properties of uranium-based assembly and hybrid breeding thorium-based assembly are similitude, but MA mass of hybrid breeding thorium-based assembly is evidently less than those of the uranium assembly.%采用压水堆17×17燃料组件模型,用燃料组件参数计算程序DRAGON分别对混合堆增殖钍燃料组件和全铀组件的中子学特性进行了研究,分析组件的燃料温度系数、慢化剂温度系数及其与燃耗的关系.计算结果表明,混合堆增殖钍燃料组件和全铀组件的中子特性相似,但钍燃料组件中的乏燃料组件中的次锕系核素(MA)的含量明显减少.

  6. Vibrational properties of amorphous silicon from tight-binding O(N) calculation

    OpenAIRE

    Biswas, Parthapratim

    2001-01-01

    We present an O(N) algorithm to study the vibrational properties of amorphous silicon within the framework of tight-binding approach. The dynamical matrix elements have been evaluated numerically in the harmonic approximation exploiting the short-range nature of the density matrix to calculate the vibrational density of states which is then compared with the same obtained from a standard O($N^4$) algorithm. For the purpose of illustration, an 1000-atom model is studied to calculate the locali...

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

    Energy Technology Data Exchange (ETDEWEB)

    Leite Alves, H.W. [Departamento de Ciencias Naturais, Universidade Federal de Sao Joao del Rei, C.P. 110, Sao Joao del Rei, MG 36301-160 (Brazil)], E-mail: hwlalves@ufsj.edu.br; Silva, C.C. [Departamento de Ciencias Naturais, Universidade Federal de Sao Joao del Rei, C.P. 110, Sao Joao del Rei, MG 36301-160 (Brazil); Lino, A.T. [Departamento de Fisica, Universidade Federal de Uberlandia, C.P. 593, Uberlandia, MG 38400-902 (Brazil); Borges, P.D. [Departamento de Engenharia de Telecomunicacoes, Uniao Educacional de Minas Gerais, Uberlandia, MG 38411-113 (Brazil); Scolfaro, L.M.R. [Instituto de Fisica, Universidade de Sao Paulo, C.P. 66318, Sao Paulo, SP 05315-970 (Brazil); Silva, E.F. da [Departamento de Fisica, Universidade Federal de Pernambuco, Cidade Universitaria, Recife, PE 50670-901 (Brazil)

    2008-11-30

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

  8. A transferable model for singlet-fission kinetics.

    Science.gov (United States)

    Yost, Shane R; Lee, Jiye; Wilson, Mark W B; Wu, Tony; McMahon, David P; Parkhurst, Rebecca R; Thompson, Nicholas J; Congreve, Daniel N; Rao, Akshay; Johnson, Kerr; Sfeir, Matthew Y; Bawendi, Moungi G; Swager, Timothy M; Friend, Richard H; Baldo, Marc A; Van Voorhis, Troy

    2014-06-01

    Exciton fission is a process that occurs in certain organic materials whereby one singlet exciton splits into two independent triplets. In photovoltaic devices these two triplet excitons can each generate an electron, producing quantum yields per photon of >100% and potentially enabling single-junction power efficiencies above 40%. Here, we measure fission dynamics using ultrafast photoinduced absorption and present a first-principles expression that successfully reproduces the fission rate in materials with vastly different structures. Fission is non-adiabatic and Marcus-like in weakly interacting systems, becoming adiabatic and coupling-independent at larger interaction strengths. In neat films, we demonstrate fission yields near unity even when monomers are separated by >5 Å. For efficient solar cells, however, we show that fission must outcompete charge generation from the singlet exciton. This work lays the foundation for tailoring molecular properties like solubility and energy level alignment while maintaining the high fission yield required for photovoltaic applications. PMID:24848234

  9. Development of facile property calculation model for adsorption chillers based on equilibrium adsorption cycle

    Science.gov (United States)

    Yano, Masato; Hirose, Kenji; Yoshikawa, Minoru; Thermal management technology Team

    Facile property calculation model for adsorption chillers was developed based on equilibrium adsorption cycles. Adsorption chillers are one of promising systems that can use heat energy efficiently because adsorption chillers can generate cooling energy using relatively low temperature heat energy. Properties of adsorption chillers are determined by heat source temperatures, adsorption/desorption properties of adsorbent, and kinetics such as heat transfer rate and adsorption/desorption rate etc. In our model, dependence of adsorption chiller properties on heat source temperatures was represented using approximated equilibrium adsorption cycles instead of solving conventional time-dependent differential equations for temperature changes. In addition to equilibrium cycle calculations, we calculated time constants for temperature changes as functions of heat source temperatures, which represent differences between equilibrium cycles and real cycles that stemmed from kinetic adsorption processes. We found that the present approximated equilibrium model could calculate properties of adsorption chillers (driving energies, cooling energies, and COP etc.) under various driving conditions quickly and accurately within average errors of 6% compared to experimental data.

  10. Electronic properties of tantalum pentoxide polymorphs from first-principles calculations

    Science.gov (United States)

    Lee, J.; Lu, W.; Kioupakis, E.

    2014-11-01

    Tantalum pentoxide (Ta2O5) is extensively studied for its attractive properties in dielectric films, anti-reflection coatings, and resistive switching memory. Although various crystalline structures of tantalum pentoxide have been reported, its structural, electronic, and optical properties still remain a subject of research. We investigate the electronic and optical properties of crystalline and amorphous Ta2O5 structures using first-principles calculations based on density functional theory and the GW method. The calculated band gaps of the crystalline structures are too small to explain the experimental measurements, but the amorphous structure exhibits a strong exciton binding energy and an optical band gap (˜4 eV) in agreement with experiment. We determine the atomic orbitals that constitute the conduction band for each polymorph and analyze the dependence of the band gap on the atomic geometry. Our results establish the connection between the underlying structure and the electronic and optical properties of Ta2O5.

  11. Theoretical Calculations of Refractive Properties for Hg3Te2Cl2 Crystals.

    Science.gov (United States)

    Bokotey, O V

    2016-12-01

    This paper reviews the optical properties, such as refractive index, optical dielectric constant, and reflection coefficient of the Hg3Te2Cl2 crystals. The applications of the Hg3X2Y2 crystals as electronic, optical, and optoelectronic devices are very much determined by the nature and magnitude of these fundamental material properties. The origin of chemical bonding in the crystals is very important for definition of the physical and chemical properties. The main structural feature of the Hg3X2Y2 crystals is the presence of covalent pyramids [XHg3] and linear X-Hg-X groups. Optical properties are calculated according to the model proposed by Harrison. The refractive index in the spectral region far from the absorption edge is determined within the generalized single-oscillator model. The calculated results are found to be in good agreement with experimental data. PMID:27184964

  12. Theoretical Calculations of Refractive Properties for Hg3Te2Cl2 Crystals

    Science.gov (United States)

    Bokotey, O. V.

    2016-05-01

    This paper reviews the optical properties, such as refractive index, optical dielectric constant, and reflection coefficient of the Hg3Te2Cl2 crystals. The applications of the Hg3X2Y2 crystals as electronic, optical, and optoelectronic devices are very much determined by the nature and magnitude of these fundamental material properties. The origin of chemical bonding in the crystals is very important for definition of the physical and chemical properties. The main structural feature of the Hg3X2Y2 crystals is the presence of covalent pyramids [XHg3] and linear X-Hg-X groups. Optical properties are calculated according to the model proposed by Harrison. The refractive index in the spectral region far from the absorption edge is determined within the generalized single-oscillator model. The calculated results are found to be in good agreement with experimental data.

  13. Forecast of Piezoelectric Properties of Crystalline Materials from First Principle Calculation

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    Piezo crystals including quartz, quartz-like crystals, known and novel crystals of langasite-type structure were treated with density-functional perturb theory (DFPT) using plane-wave pseudopotentials method, within the local density approximation (LDA) to the exchange-correlation functional. Compared with experimental results, the ab initio calculation results have quantitative or semi-quantitative accuracy. It is shown that first principle calculation opens a door to the search and design of new piezoelectric material. Further application of first principle calculation to forecast the whole piezoelectric properties was also discussed.

  14. Fuel properties and calculation of higher heating values of vegetable oils

    Energy Technology Data Exchange (ETDEWEB)

    Demirbas, A. [Black Sea Technical University, Akcaabat-Trabzon (Turkey). Dept. of Science Education

    1998-07-01

    This short communication reports investigations on the physical, chemical and fuel properties of vegetable oils. Combustion heats, determined as higher heating values (HHVs), of vegetable oil samples obtained from different Turkish sources were determined experimentally and calculated from chemical analyses. The HHV (kJ g{sup -1}) of the oils as a function of saponification value (SV) and iodine value (IV) was calculated with the equation: HHV = 49.43 - (0.041(SV) + 0.015(IV)), for which the correlation coefficient was 0.9999. The HHVs calculated from this equation showed a mean difference of 0.0067%. 18 refs., 2 figs., 4 tabs.

  15. First principles calculations of the ground state properties and structural phase transformation in YN

    CERN Document Server

    Mancera, L; Takeuchi, N

    2003-01-01

    We have studied the structural and electronic properties of YN in rock salt (sodium chloride), caesium chloride, zinc blende and wurtzite structures using first-principles total energy calculations. Rock salt is the calculated ground state structure with a = 4.93 A, B sub 0 = 157 GPa. The experimental lattice constant is a = 4.877 A. There is an additional local minimum in the wurtzite structure with total energy 0.28 eV/unit cell higher. At high pressure (approx 138 GPa), our calculations predict a phase transformation from a NaCl to a CsCl structure.

  16. Negative Pion Induced Fission with Heavy Target Nuclei

    Institute of Scientific and Technical Information of China (English)

    G. Sher; Mukhtar A. Rana; S. Manzoor; M. I. Shahzad

    2011-01-01

    We investigate fission induced by negative pions in copper and bismuth targets using CR-39 dielectric track detectors. The target-detector assemblies in Air-geometric configuration were exposed at the AGS facility of Brookhaven National Laboratory, USA. The exposed detectors were chemically etched under appropriate etching conditions and scanned to collect data in the form of fission fragments tracks produced as a result of interaction of pions with the target nuclei. Using the track counts, the experimental fission cross sections for copper and bismuth have been measured at energies of 500, 672, 1068 and 1665 MeV and compared with the calculation using the Cascade-Exciton Model code (CEM95). The values of fission probability based on experimental fission cross-sections have been compared with the theoretically calculated values of fission probabilities obtained using the CEM95 code. Good agreement is observed between the measured and computed results.

  17. \\textit{Ab initio} calculation of transport and optical properties of aluminum: influence of simulation parameters

    CERN Document Server

    Knyazev, D V

    2013-01-01

    This work is devoted to the \\textit{ab initio} calculation of transport and optical properties of aluminum. The calculation is based on the quantum molecular dynamics simulation, density functional theory and the Kubo-Greenwood formula. Mainly the calculations are performed for liquid aluminum at near-normal densities for the temperatures from melting up to 20000 K. The results on dynamic electrical conductivity, static electrical conductivity and thermal conductivity are obtained and compared with available reference and experimental data and the calculations of other authors. The influence of the technical parameters on the results is investigated in detail. The error of static electrical conductivity calculation is estimated to be about 20%; more accurate results require bigger number of atoms.

  18. Macroscopic-microscopic calculations of ground state properties of superheavy nuclei

    Institute of Scientific and Technical Information of China (English)

    ZHI Qi-jun; Mao Ying-chen; REN Zhong-zhou

    2006-01-01

    We systematically calculate the ground state properties of superheavy even-even nuclei with proton number Z=94-118.The calculations are based on the liquid drop macroscopic model and the microscopic model with the modified single-particle oscillator potential. The calculated binding energies and α-decay energies agree well with the experimental data.The reliability of the macroscopic-microscopic(MM)model for superheavy nuclei is confirmed by the good agreement between calculated results and experimental ones. Detailed comparisons between our calculations and M(o)ller's are made.It is found that the calculated results also agree with M(o)ller's results and that the MM model is insensitive to the microscopic single-particle potential. Calculated results are also compared with results from relativistic mean-field (RMF)model and from Skyrme-Hatree-Fock(SHF) model.In addition,half-lives,deformations and shape coexistence are also investigated.The properties of some unknown nuclei are predicted and they will be useful for future experimental researches of superheavy nuclei.

  19. The ab initio calculation of molecular electric, magnetic and geometric properties.

    Science.gov (United States)

    Bast, Radovan; Ekström, Ulf; Gao, Bin; Helgaker, Trygve; Ruud, Kenneth; Thorvaldsen, Andreas J

    2011-02-21

    We give an account of some recent advances in the development of ab initio methods for the calculation of molecular response properties, involving electric, magnetic, and geometric perturbations. Particular attention is given to properties in which the basis functions depend explicitly both on time and on the applied perturbations such as perturbations involving nuclear displacements or external magnetic fields when London atomic orbitals are used. We summarize a general framework based on the quasienergy for the calculation of arbitrary-order molecular properties using the elements of the density matrix in the atomic-orbital basis as the basic variables. We demonstrate that the necessary perturbed density matrices of arbitrary order can be determined from a set of linear equations that have the same formal structure as the set of linear equations encountered when determining the linear response equations (or time-dependent self-consistent-field equations). Additional components needed to calculate properties involving perturbation-dependent basis sets are flexible one- and two-electron integral techniques for geometric or magnetic-field differentiated integrals; in Kohn-Sham density-functional theory (KS-DFT), we also need to calculate derivatives of the exchange-correlation functional. We describe a recent proposal for evaluating these contributions based on automatic differentiation. Within this framework, it is now possible to calculate any molecular property for an arbitrary self-consistent-field reference state, including two- and four-component relativistic self-consistent-field wave functions. Examples of calculations that can be performed with this formulation are presented. PMID:21180690

  20. General Description of Fission Observables - JEFF Report 24. GEF Model

    International Nuclear Information System (INIS)

    The Joint Evaluated Fission and Fusion (JEFF) Project is a collaborative effort among the member countries of the OECD Nuclear Energy Agency (NEA) Data Bank to develop a reference nuclear data library. The JEFF library contains sets of evaluated nuclear data, mainly for fission and fusion applications; it contains a number of different data types, including neutron and proton interaction data, radioactive decay data, fission yield data and thermal scattering law data. The General fission (GEF) model is based on novel theoretical concepts and ideas developed to model low energy nuclear fission. The GEF code calculates fission-fragment yields and associated quantities (e.g. prompt neutron and gamma) for a large range of nuclei and excitation energy. This opens up the possibility of a qualitative step forward to improve further the JEFF fission yields sub-library. This report describes the GEF model which explains the complex appearance of fission observables by universal principles of theoretical models and considerations on the basis of fundamental laws of physics and mathematics. The approach reveals a high degree of regularity and provides a considerable insight into the physics of the fission process. Fission observables can be calculated with a precision that comply with the needs for applications in nuclear technology. The relevance of the approach for examining the consistency of experimental results and for evaluating nuclear data is demonstrated. (authors)

  1. Delocalization error and "functional tuning" in Kohn-Sham calculations of molecular properties.

    Science.gov (United States)

    Autschbach, Jochen; Srebro, Monika

    2014-08-19

    Kohn-Sham theory (KST) is the "workhorse" of numerical quantum chemistry. This is particularly true for first-principles calculations of ground- and excited-state properties for larger systems, including electronic spectra, electronic dynamic and static linear and higher order response properties (including nonlinear optical (NLO) properties), conformational or dynamic averaging of spectra and response properties, or properties that are affected by the coupling of electron and nuclear motion. This Account explores the sometimes dramatic impact of the delocalization error (DE) and possible benefits from the use of long-range corrections (LC) and "tuning" of functionals in KST calculations of molecular ground-state and response properties. Tuning refers to a nonempirical molecule-specific determination of adjustable parameters in functionals to satisfy known exact conditions, for instance, that the energy of the highest occupied molecular orbital (HOMO) should be equal to the negative vertical ionization potential (IP) or that the energy as a function of fractional electron numbers should afford straight-line segments. The presentation is given from the viewpoint of a chemist interested in computations of a variety of molecular optical and spectroscopic properties and of a theoretician developing methods for computing such properties with KST. In recent years, the use of LC functionals, functional tuning, and quantifying the DE explicitly have provided valuable insight regarding the performance of KST for molecular properties. We discuss a number of different molecular properties, with examples from recent studies from our laboratory and related literature. The selected properties probe different aspects of molecular electronic structure. Electric field gradients and hyperfine coupling constants can be exquisitely sensitive to the DE because it affects the ground-state electron density and spin density distributions. For π-conjugated molecules, it is shown how the

  2. Revision of the JENDL FP Fission Yield Data

    Directory of Open Access Journals (Sweden)

    Katakura Jun-ichi

    2016-01-01

    Full Text Available Some fission yields data of JENDL FP Fission Yields Data File 2011 (JENDL/FPY-2011 revealed inadequacies when applied to delayed neutron related subjects. The sensitivity analyses of decay heat summation calculations also showed some problems. From these results the fission yields of JENDL/FPY-2011 have been revised. The present report describes the revision of the yield data by emphasizing the sensitivity analyses.

  3. Revision of the JENDL FP Fission Yield Data

    Science.gov (United States)

    Katakura, Jun-ichi; Minato, Futoshi; Ohgama, Kazuya

    2016-03-01

    Some fission yields data of JENDL FP Fission Yields Data File 2011 (JENDL/FPY-2011) revealed inadequacies when applied to delayed neutron related subjects. The sensitivity analyses of decay heat summation calculations also showed some problems. From these results the fission yields of JENDL/FPY-2011 have been revised. The present report describes the revision of the yield data by emphasizing the sensitivity analyses.

  4. Heavy-ion-induced fission reactions

    International Nuclear Information System (INIS)

    Fission-cross-section excitation functions were measured from near threshold to approx. 10 MeV/nucleon using heavy-ion beams from the Brookhaven National Laboratory three-stage Tandem Accelerator Facility. The systems studied included 210Po formed in 12C and 18O induced reactions, 186Os formed in 9Be, 12C, 16O, and 26Mg reactions, 158Er formed in 16O, 24Mg, 32S, and 64Ni reactions. In addition the composite systems 204206, 208Po formed with 16O and 18O projectiles were studied. The measured fission excitation functions along with previous data from 4He and 11B bombardments for the 186Os and 210Po systems and recent data on the 200Pb system are compared to predictions from a statistical model using recent fission-barrier calculations from A. Sierk. Comparisons of calculated and measured fission excitation functions show good overall agreement between data and calculations and between calculations with two different level-density functions. It is concluded that the barriers from Sierk give a good description of both the mass and angular momentum dependence of fission barriers in this region

  5. Piezoelectric, Mechanical and Acoustic Properties of KNaNbOF5 from First-Principles Calculations

    Directory of Open Access Journals (Sweden)

    Han Han

    2015-12-01

    Full Text Available Recently, a noncentrosymmetric crystal, KNaNbOF5, has attracted attention due to its potential to present piezoelectric properties. Although α- and β-KNaNbOF5 are similar in their stoichiometries, their structural frameworks, and their synthetic routes, the two phases exhibit very different properties. This paper presents, from first-principles calculations, comparative studies of the structural, electronic, piezoelectric, and elastic properties of the α and the β phase of the material. Based on the Christoffel equation, the slowness surface of the acoustic waves is obtained to describe its acoustic prosperities. These results may benefit further applications of KNaNbOF5.

  6. Consensus structure elucidation combining GC/EI-MS, structure generation, and calculated properties.

    Science.gov (United States)

    Schymanski, Emma L; Gallampois, Christine M J; Krauss, Martin; Meringer, Markus; Neumann, Steffen; Schulze, Tobias; Wolf, Sebastian; Brack, Werner

    2012-04-01

    This article explores consensus structure elucidation on the basis of GC/EI-MS, structure generation, and calculated properties for unknown compounds. Candidate structures were generated using the molecular formula and substructure information obtained from GC/EI-MS spectra. Calculated properties were then used to score candidates according to a consensus approach, rather than filtering or exclusion. Two mass spectral match calculations (MOLGEN-MS and MetFrag), retention behavior (Lee retention index/boiling point correlation, NIST Kovat's retention index), octanol-water partitioning behavior (log K(ow)), and finally steric energy calculations were used to select candidates. A simple consensus scoring function was developed and tested on two unknown spectra detected in a mutagenic subfraction of a water sample from the Elbe River using GC/EI-MS. The top candidates proposed using the consensus scoring technique were purchased and confirmed analytically using GC/EI-MS and LC/MS/MS. Although the compounds identified were not responsible for the sample mutagenicity, the structure-generation-based identification for GC/EI-MS using calculated properties and consensus scoring was demonstrated to be applicable to real-world unknowns and suggests that the development of a similar strategy for multidimensional high-resolution MS could improve the outcomes of environmental and metabolomics studies. PMID:22414024

  7. Theoretical model application to the evaluation of fission neutron data up to 20 MeV incidence energy

    International Nuclear Information System (INIS)

    A complex statistical theory of fission neutron emission combined with a phenomenological fission model has been used to calculate fission neutron data for 238U. Obtained neutron multiplicities and energy spectra as well as average fragment energies for incidence energies from threshold to 20 MeV (including multiple-chance fission) are compared with traditional data representations. (author). 19 refs, 6 figs

  8. Elastic and Thermal Properties of Silicon Compounds from First-Principles Calculations

    Science.gov (United States)

    Hou, Haijun; Zhu, H. J.; Cheng, W. H.; Xie, L. H.

    2016-07-01

    The structural and elastic properties of V-Si (V3Si, VSi2, V5Si3, and V6Si5) compounds are studied by using first-principles method. The calculated equilibrium lattice parameters and formation enthalpy are in good agreement with the available experimental data and other theoretical results. The calculated results indicate that the V-Si compounds are mechanically stable. Elastic properties including bulk modulus, shear modulus, Young's modulus, and Poisson's ratio are also obtained. The elastic anisotropies of V-Si compounds are investigated via the three-dimensional (3D) figures of directional dependences of reciprocals of Young's modulus. Finally, based on the quasi-harmonic Debye model, the internal energy, Helmholtz free energy, entropy, heat capacity, thermal expansion coefficient, Grüneisen parameter, and Debye temperature of V-Si compounds have been calculated.

  9. Calculation of Elastic Scattering Properties in an Ultra-Cold 85Rb-85Rb Vapour

    Institute of Scientific and Technical Information of China (English)

    M. Kemal (O)zt(u)rk; S(u)leyman (O)z(c)elik

    2004-01-01

    @@ We report the calculation of the same-species elastic scattering properties for the ultracold rubidium-rubidium (85Rb-85Rb) system and the results are compared with other theoretical and experimental results in detail. We present an improved potential for triplet ground states of the Rb2 molecule, and calculate the scattering lengths at and the effective range re using WKB and Numerov methods for two rubidium-85 collisions in the triplet state. Also, we investigate the convergence of these scattering properties, i.e. the dependence on core radius and K0 parameter using quantum defect theory and the analytic calculations of scattering length obtained by Szmytkowski. In addition, we present evaporative cooling and other results that include phase shift and cross section at zero energy limit.

  10. First-Principles Calculations of Elastic and Thermal Properties of Molybdenum Disilicide

    Institute of Scientific and Technical Information of China (English)

    ZHU Zun-Lue; FU Hong-Zhi; SUN Jin-Feng; LIU Yu-Fang; SHI De-Heng; XU Guo-Liang

    2009-01-01

    The first-principles plane-wave pseudopotential method using the generalized gradient approximation within the framework of density functional theory is applied to anaylse the equilibrium lattice parameters,six independent elastic constants,bulk moduli,thermal expansions and heat capacities of MoSi2.The quasi-harmonic Debye model,using a set of total energy versus cell volume obtained with the plane-wave pseudopotential method,is applied to the study of the elastic properties,thermodynamic properties and vibrational effects.The calculated zero pressure elastic constants are in overall good agreement with the experimental data.The calculated heat capacities and the thermal expansions agree well with the observed values under ambient conditions and those calculated by others.The results show that the temperature has hardly any effect under high pressure.

  11. LDA+ U calculation of structural and thermodynamic properties of Ce2O3

    Science.gov (United States)

    Zhu, Bo; Cheng, Yan; Niu, Zhen-Wei; Zhou, Meng; Gong, Min

    2014-08-01

    We investigated the structure and thermodynamic properties of the hexagonal Ce2O3 by using LDA+ U scheme in the frame of density functional theory (DFT), together with the quasi-harmonic Debye model. The obtained lattice constants, bulk modulus, and the insulating gap agree well with the available experimental data. We successfully yielded the temperature dependence of bulk modulus, volume, thermal expansion coefficient, Debye temperature, specific heat as well as the entropy at different U values. It is found that the introduction of the U value cannot only correct the calculation of the structure but also improve the accurate description of the thermodynamic properties of Ce2O3. When U = 6 eV the calculated volume (538 Bohr3) at 300 K agrees well with the experimental value (536 Bohr3). The calculated entropy curve becomes more and more close to the experimental curve with the increasing U value.

  12. Energy from nuclear fission an introduction

    CERN Document Server

    De Sanctis, Enzo; Ripani, Marco

    2016-01-01

    This book provides an overview on nuclear physics and energy production from nuclear fission. It serves as a readable and reliable source of information for anyone who wants to have a well-balanced opinion about exploitation of nuclear fission in power plants. The text is divided into two parts; the first covers the basics of nuclear forces and properties of nuclei, nuclear collisions, nuclear stability, radioactivity, and provides a detailed discussion of nuclear fission and relevant topics in its application to energy production. The second part covers the basic technical aspects of nuclear fission reactors, nuclear fuel cycle and resources, safety, safeguards, and radioactive waste management. The book also contains a discussion of the biological effects of nuclear radiation and of radiation protection, and a summary of the ten most relevant nuclear accidents. The book is suitable for undergraduates in physics, nuclear engineering and other science subjects. However, the mathematics is kept at a level that...

  13. Improving the Effectiveness of Integral Property Calculation in a CSG Solid Modeling System by Exploiting Predictability

    Science.gov (United States)

    Clark, A. L.

    1985-01-01

    Integral property calculation is an important application for solid modeling systems. Algorithms for computing integral properties for various solid representation schemes are fairly well known. It is important to deigners and users of solid modeling systems to understand the behavior of such algorithms. Specifically the trade-off between execution time and accuracy is critical to effective use of integral property calculation. The average behavior of two algorithms for Constructive Solid Geometry (CSG) representations is investigated. Experimental results from the PADL-2 solid modeling system show that coarse decompositions can be used to predict execution time and error estimates for finer decompositions. Exploiting this predictability allow effective use of the algorithms in a solid modeling system.

  14. First-Principles Calculations of Elastic and Thermal Properties of Lanthanum Hexaboride

    Institute of Scientific and Technical Information of China (English)

    XU Guo-Liang; CHEN Jing-Dong; XIA Yao-Zheng; LIU Xue-Feng; LIU Yu-Fang; ZHANG Xian-Zhou

    2009-01-01

    The plane-wave pseudopotential method using the generalized gradient approximation within the framework of density functional theory is applied to anaylse the bulk modulus, thermal expansion coefficient and heat capacity of LAB6. The quasi-harmonic Debye model, using a set of total energy versus volume obtained with the plane-wave pseudopotential method, is applied to the study of the thermal properties and vibrational effects. We analyse the bulk modulus of LaB6 up to 150OK. The elastic properties calculations show that our system is mechanically stable. For the heat capacity and the thermal expansion, significant differences in properties are observed above 30OK. The calculated zero pressure bulk modulus is in good agreement with the experimentai data. Moreover,the Debye temperatures are determined from the non-equilibrium Gibbs functions and compared to available data.

  15. Examining fine potential energy effects in high-energy fission dynamics

    Science.gov (United States)

    Mazurek, K.; Schmitt, C.; Nadtochy, P. N.; Kmiecik, M.; Maj, A.; Wasiak, P.; Wieleczko, J. P.

    2013-11-01

    The potential energy surface plays a decisive role in nuclear fission. Together with inertia and viscosity, it influences the trajectory of the system, and the properties of the fission fragments result from the puzzling interplay between static and dynamical effects. A careful study on the influence of the parametrization of the potential energy landscape in heavy-ion-induced fission is performed. Dynamical calculations are done within the stochastic Langevin approach in a three-dimensional deformation space. Various prescriptions of the potential energy surface are considered, probing two different Liquid Drop models and the deformation dependence of the Wigner/congruence energy. A wide set of observables, including cross sections, particle multiplicities, and integral, as well as isotopic and isobaric, distributions of fission and evaporation products, is analyzed. Nuclei close to the Businaro-Gallone point are confirmed to be well suited for investigating the Liquid Drop parametrization, while the influence of the deformation-dependent Wigner/congruence energy is difficult to demonstrate unambiguously in fission at high excitation energies.

  16. Muon-induced fission

    International Nuclear Information System (INIS)

    A review of recent experimental results on negative-muon-induced fission, both of 238U and 232Th, is given. Some conclusions drawn by the author are concerned with muonic atoms of fission fragments and muonic atoms of the shape isomer of 238U. (author)

  17. Fission fragment formation and fission yields in the model of octupole neutron-proton oscillations

    Directory of Open Access Journals (Sweden)

    Yavshits S.

    2010-03-01

    Full Text Available The fission fragment formation is considered as a result of neck instability in the process of octupole oscillations of neutrons and protons near the scission point. To describe such a phenomenon the potential surface of fissionning nucleus with neck radius about 1 fm was calculated with shell correction approach. The new version of smooth liquid drop part of deformation energy is proposed. The liquid drop part is formulated in a double folding model with n-n, p-p, and n-p Yukawa interaction potential. Fission fragment mass and charge distributions correspond approximately to isoscalar and isovector modes of vibrations and are defined by wave functions of oscillations. The preliminary calculation results have shown a rather good description of main integral fission yield observables.

  18. Calculated Changes in the Elastic Properties of MgCNi3 at the Superconducting Transition

    Directory of Open Access Journals (Sweden)

    R. Abd-Shukor

    2013-01-01

    Full Text Available We calculated the elastic properties of MgCNi3 at the superconducting transition ( using various thermodynamic and acoustic data. From the calculations, a step discontinuity of 8 ppm in the bulk modulus, 7 ppm in the Young’s modulus, and 3 ppm in the longitudinal sound velocity ( is expected at . The step discontinuities at the transition temperature indicated the importance of lattice changes to the superconducting mechanism of MgCNi3. The Debye temperature was calculated to be 460 K. The electron-phonon coupling constants calculated in the weak and strong coupling limits of the BCS theory and the van Hove scenario showed that MgCNi3 is a moderately strong coupled superconductor.

  19. First-principles calculations atomic structure and elastic properties of Ti-Nb alloys

    CERN Document Server

    Timoshevskii, A N; Ivasishin, O M

    2011-01-01

    Elastic properties of Ti based \\beta-alloy were studied by the method of the model structure first principle calculations. Concentrational dependence of Young modulus for the binary \\beta-alloy Ti-Nb was discovered. It is shown that peculiarities visible at 15-18% concentrations can be related to the different Nb atoms distribution. Detailed comparison of the calculation results with the measurement results was done. Young modulus for the set of the ordered structures with different Nb atoms location, which simulate triple \\beta-alloys Ti-29.7%Zr-18.5%Nb and Ti-51.8%Zr-18.5%Nb have been calculated. The results of these calculations allowed us to suggest the concentration region for single-phase ternary \\beta-phase alloys possessing low values of Young's modulus.

  20. Investigation of the fission yields of the fast neutron-induced fission of {sup 233}U; Mesure de la distribution en masse et en charge des produits de la fission rapide de l'{sup 233}U

    Energy Technology Data Exchange (ETDEWEB)

    Galy, J

    1999-09-01

    As a stars, a survey of the different methods of investigations of the fission product yields and the experimental data status have been studied, showing advantages and shortcomings for the different approaches. An overview of the existing models for the fission product distributions has been as well intended. The main part of this thesis was the measurement of the independent yields of the fast neutron-induced fission of{sup 233}U, never investigated before this work. The experiment has been carried out using the mass separator OSIRIS (Isotope Separator On-Line). Its integrated ion-source and its specific properties required an analysis of the delay-parameter and ionisation efficiency for each chemical species. On the other hand, this technique allows measurement of independent yields and cumulative yields for elements from Cu to Ba, covering most of the fission yield distribution. Thus, we measured about 180 independent yields from Zn (Z=30) to Sr (Z=38) in the mass range A=74-99 and from Pd (Z=46) to Ba (Z=56) in the mass range A=113-147, including many isomeric states. An additional experiment using direct {gamma}-spectroscopy of aggregates of fission products was used to determine more than 50 cumulative yields of element with half-life from 15 min to a several days. All experimental data have been compared to estimates from a semi-empirical model, to calculated values and to evaluated values from the European library JEF 2.2. Furthermore, a study of both thermal and fast neutron-induced fission of {sup 233}U measured at Studsvik, the comparison of the OSIRIS and LOHENGRIN facilities and the trends in new data for the Reactors Physics have been discussed. (author)

  1. Fission Measurements with Dance

    Science.gov (United States)

    Jandel, M.; Bredeweg, T. A.; Fowler, M. M.; Bond, E. M.; Chadwick, M. B.; Clement, R. R.; Couture, A.; O'Donnell, J. M.; Haight, R. C.; Keksis, A. L.; Reifarth, R.; Rundberg, R. S.; Ullmann, J. L.; Vieira, D. J.; Wilhelmy, J. B.; Wouters, J. M.; Agvaanluvsan, U.; Dashdorj, D.; Macri, R. A.; Parker, W. E.; Wilk, P. A.; Wu, C. Y.; Becker, J. A.; Angell, C. T.; Tonchev, A. P.; Baker, J. D.

    2008-08-01

    Neutron capture cross section measurements on actinides are complicated by the presence of neutron-induced fission. An efficient fission tagging detector used in coincidence with the Detector for Advanced Neutron Capture Experiments (DANCE) provides a powerful tool in undertaking simultaneous measurements of (n,γ) and (n,f) cross sections. Preliminary results on 235U(n,γ) and (n,f) and 242mAm(n,f) cross sections measured with DANCE and a custom fission-tagging parallel plate avalanche counter (PPAC) are presented. Additional measurements of γ-ray cluster multiplicity distributions for neutron-induced fission of 235U and 242mAm and spontaneous fission of 252Cf are shown, as well as γ-ray energy and average γ-ray energy distributions.

  2. From ground state to fission fragments: A complex, multi-dimensional multi-path problem

    International Nuclear Information System (INIS)

    Experimental results on the fission properties of nuclei close to 264Fm show sudden and large changes with a change of only one or two neutrons or protons. The nucleus 258Fm, for instance, undergoes symmetric fission with a half-life of about 0.4 ms and a kinetic-energy distribution peaked at about 235 MeV whereas 256Fm undergoes asymmetric fission with a half-life of about 3 h and a kinetic-energy distribution peaked at about 200 MeV. Qualitatively, these sudden changes have been postulated to be due to the emergence of fragment shells in symmetric-fission products close to 132Sn. Here we present a quantitative calculation that shows where high-kinetic-energy symmetric fusion occurs and why it is associated with a sudden and large decrease in fission half-lives. We base our study on calculations of potential-energy surfaces in the macroscopic-microscopic model and a semi-empirical model for the nuclear inertia. We use the three-quadratic-surface parameterization to generate the shapes for which the potential-energy surfaces are calculated. The use of this parameterization and the use of the finite-range macroscopic model allows for the study of two touching spheres and similar shapes. Since these shapes are thought to correspond to the scission shapes for the high-kinetic-energy events it is of crucial importance that a continuous sequence of shapes leading from the nuclear ground state to these configurations can be studied within the framework of the model. We present the results of the calculations in terms of potential-energy surfaces and fission half-lives for heavy even nuclei. The surfaces are displayed in the form of contour diagrams as functions of two moments of the shape. They clearly show the appearance of a second fission valley, which leads to scission configurations close to tow touching spheres, for fissioning systems in the vicinity of 264Fm

  3. Fission 2009 4. International Workshop on Nuclear Fission and Fission Product Spectroscopy - Compilation of slides

    International Nuclear Information System (INIS)

    This conference is dedicated to the last achievements in experimental and theoretical aspects of the nuclear fission process. The topics include: mass, charge and energy distribution, dynamical aspect of the fission process, nuclear data evaluation, quasi-fission and fission lifetime in super heavy elements, fission fragment spectroscopy, cross-section and fission barrier, and neutron and gamma emission. This document gathers the program of the conference and the slides of the presentations

  4. Ab-initio calculations of electronic structure and optical properties of TiAl alloy

    Energy Technology Data Exchange (ETDEWEB)

    Hussain, Altaf [Department of Physics, The Islamia University of Bahawalpur, Bahawalpur 63120 (Pakistan); Sikandar Hayat, Sardar, E-mail: sikandariub@yahoo.co [Department of Physics, Hazara University, Mansehra 21300 (Pakistan); Choudhry, M.A. [Department of Physics, The Islamia University of Bahawalpur, Bahawalpur 63120 (Pakistan)

    2011-05-01

    The electronic structures and optical properties of TiAl intermetallic alloy system are studied by the first-principle orthogonalized linear combination of atomic orbitals method. Results on the band structure, total and partial density of states, localization index, effective atomic charges, and optical conductivity are presented and discussed in detail. Total density of states spectra reveal that (near the Fermi level) the majority of the contribution is from Ti-3d states. The effective charge calculations show an average charge transfer of 0.52 electrons from Ti to Al in primitive cell calculations of TiAl alloy. On the other hand, calculations using supercell approach reveal an average charge transfer of 0.48 electrons from Ti to Al. The localization index calculations, of primitive cell as well as of supercell, show the presence of relatively localized states even above the Fermi level for this alloy. The calculated optical conductivity spectra of TiAl alloy are rich in structures, showing the highest peak at 5.73 eV for supercell calculations. Calculations of the imaginary part of the linear dielectric function show a prominent peak at 5.71 eV and a plateau in the range 1.1-3.5 eV.

  5. Physical Properties of Phenol Compound: Semi-empirical Calculation of Substituent Effects [Part One

    Directory of Open Access Journals (Sweden)

    Ammar A. Ibrahim

    2009-01-01

    Full Text Available Problem statement: Physical properties of phenol compound such as steric energy, charge of oxygen, ionization potential, dipole moment, LUMO and bond length have been calculated. Approach: All molecular geometries were minimized by quantum mechanic especially at (AM1 method was used to investigate the effect of a variety of substituents on the phenol (H, o-Cl, p-Cl, m-Cl, o-CH3, m-CH3, p-CH3, o-NH2, m-NH2, o-NO2, m-NO2, p-NO2, 2,4-di-NO2. Global descriptor such as electronic chemical potential (µ, hardness (η, the maximum electronic charge and global electrophilicity index (ω were determined and used to predict the (pKa values. Results: The theoretical results (predictive values found were in good agreement with experimental values. The predictive pKa calculated values by AM1 method gave excellent results with experimental values. The correlation between the predicted values especially global electrophilicity index showed excellent qualitative agreement with the experimental pKa (R2 = 0.95. Conclusion: The present research was to calculate the physical properties of phenol derivatives. Then, the calculated values were compared, quite favorably with experimental values of these properties. In future, we can predict any substituent of set of a phenol compound and compare its value with the experimental.

  6. Computer Programs for Calculating the Isentropic Flow Properties for Mixtures of R-134a and Air

    Science.gov (United States)

    Kvaternik, Raymond G.

    2000-01-01

    Three computer programs for calculating the isentropic flow properties of R-134a/air mixtures which were developed in support of the heavy gas conversion of the Langley Transonic Dynamics Tunnel (TDT) from dichlorodifluoromethane (R-12) to 1,1,1,2 tetrafluoroethane (R-134a) are described. The first program calculates the Mach number and the corresponding flow properties when the total temperature, total pressure, static pressure, and mole fraction of R-134a in the mixture are given. The second program calculates tables of isentropic flow properties for a specified set of free-stream Mach numbers given the total pressure, total temperature, and mole fraction of R-134a. Real-gas effects are accounted for in these programs by treating the gases comprising the mixture as both thermally and calorically imperfect. The third program is a specialized version of the first program in which the gases are thermally perfect. It was written to provide a simpler computational alternative to the first program in those cases where real-gas effects are not important. The theory and computational procedures underlying the programs are summarized, the equations used to compute the flow quantities of interest are given, and sample calculated results that encompass the operating conditions of the TDT are shown.

  7. Experimental evidence of the third minimum in the fission barrier

    International Nuclear Information System (INIS)

    Theoretical calculations predict that the fission barrier of the actinides exhibits three minima, the third one corresponding to a nucleus with an unusual elongated pear-shape deformation. In order to get an experimental evidence of such configurations, a program of high resolution measurements of the fission cross-section coupled with angular distribution determinations was undertaken on several isotopes of thorium and uranium. For the compound nuclei 231Th and 233Th, both (n,f) and (d,pf) reactions indicate the presence of two almost degenerate bands of rotational levels with opposite parities and a very high moment of inertia, all properties which characterize a nucleus with the third minimum deformation. Compound nuclei 230Th, 234U and 237U were studied via the (d,pf) reaction alone. The results obtained for 230Th lead to the same conclusion as for the other two thorium isotopes, while for the uraniums, the intrusion of second well states in the fission cross-section precludes a proper identification of the third well ones

  8. Characterization of the scission point from fission-fragment velocities

    CERN Document Server

    Caamaño, M; Delaune, O; Schmidt, K -H; Schmitt, C; Audouin, L; Bacri, C -O; Benlliure, J; Casarejos, E; Derkx, X; Fernández-Domínguez, B; Gaudefroy, L; Golabek, C; Jurado, B; Lemasson, A; Ramos, D; Rodríguez-Tajes, C; Roger, T; Shrivastava, A

    2015-01-01

    The isotopic-yield distributions and kinematic properties of fragments produced in transfer-induced fission of 240Pu and fusion-induced fission of 250Cf, with 9 MeV and 45 MeV of excitation energy respectively, were measured in inverse kinematics with the spectrometer VAMOS. The kinematic properties of identified fission fragments allow to derive properties of the scission configuration such as the distance between fragments, the total kinetic energy, the neutron multiplicity, the total excitation energy, and, for the first time, the proton- and neutron-number sharing during the emergence of the fragments. These properties of the scission point are studied as functions of the fragment atomic number. The correlation between these observables, gathered in one single experiment and for two different fissioning systems at different excitation energies, give valuable information for the understanding and modeling of the fission process.

  9. Structural stabilities, elastic and electronic properties of chromium tetraboride from first-principles calculations

    Science.gov (United States)

    Xu, C.; Li, Q.; Liu, C. M.; Duan, M. Y.; Wang, H. K.

    2016-05-01

    First-principles calculations are employed to investigate the structural and elastic properties, formation enthalpies and chemical bonding features as well as hardness values of chromium tetraboride (CrB4) with different structures. The lattice parameters, Poisson’s ratio and B/G ratio are also derived. Our calculations indicate that the orthorhombic structure with Pnnm symmetry is the most energetically stable one for CrB4. Except for WB4P63/mmc structure with imaginary frequencies, another six new structures are investigated through the full phonon dispersion calculations. Their mechanical and thermodynamic stabilities are also studied by calculating the elastic constants and formation enthalpies. Our calculations show that the thermodynamic stabilities of all these CrB4 phases can be enhanced under high pressure. The large shear moduli, Young’s moduli and hardness values indicate that these CrB4 phases are potential hard materials. Analyses of the densities of states (DOSs) and electron localization functions (ELFs) provide further understandings of the chemical and physical properties of these CrB4 phases. It is observed that the large occupations and high strengths of the B-B covalent bonds are important for the stabilities, incompressibility and hardnesses of these CrB4 phases.

  10. Angular Anisotropy of the Fission Fragments in the Dinuclear System Mo del

    Institute of Scientific and Technical Information of China (English)

    T. M. Shneidman; A. V. Andreev; C. Massimi; M. T. Pigni; G. Vannini; A. Ventura; S. G. Zhou

    2015-01-01

    A theoretical evaluation of the collective excitation spectra of nucleus at large deformations is possible within the framework of the dinuclear system (DNS) model, which treats the wave function of the fissioning nucleus as a superposition of a mononucleus configuration and two-cluster configurations in a dynamical way, permitting exchange of nucleons between clusters. In this work the method of calculation of the potential energy and the collective spectrum of fissioning nucleus at scission point is presented. Combining the DNS model calculations and the statistical model of fission we calculate the angular distribution of fission fragments for the neutron–induced fission of 239Pu.

  11. Communication: The correct interpretation of surface hopping trajectories: How to calculate electronic properties

    Energy Technology Data Exchange (ETDEWEB)

    Landry, Brian R.; Falk, Martin J.; Subotnik, Joseph E. [Department of Chemistry, University of Pennsylvania, 231 S. 34th Street, Philadelphia, Pennsylvania 19104 (United States)

    2013-12-07

    In a recent paper, we presented a road map for how Tully's fewest switches surface hopping (FSSH) algorithm can be derived, under certain circumstances, from the mixed quantum-classical Liouville equation. In this communication, we now demonstrate how this new interpretation of surface hopping can yield significantly enhanced results for electronic properties in nonadiabatic calculations. Specifically, we calculate diabatic populations for the spin-boson problem using FSSH trajectories. We show that, for some Hamiltonians, without changing the FSSH algorithm at all but rather simply reinterpreting the ensemble of surface hopping trajectories, we recover excellent results and remove any and all ambiguity about the initial condition problem.

  12. Ab initio calculation of mechanical and thermal properties of U{sub 2}Mo intermetallic

    Energy Technology Data Exchange (ETDEWEB)

    Jaroszewicz, S., E-mail: jaroszew@tandar.cnea.gov.ar [Gerencia de Investigación y Aplicaciones, Comisión Nacional de Energía Atómica (Argentina); Losada, E.L.; Garcés, J.E. [DAEE, Centro Atómico Bariloche, Comisión Nacional de Energía Atómica (Argentina); Mosca, H.O. [Gerencia de Investigación y Aplicaciones, Comisión Nacional de Energía Atómica (Argentina)

    2013-10-15

    We present a study of structural, elastic and thermodynamic properties of tetragonal (C11{sub b}) U{sub 2}Mo by means of density-functional theory based calculations using full-potential linearized augmented plane wave method. In this approach the generalized gradient approximation were used for the exchange–correlation potential calculation. The optimized lattice parameters are in excellent agreement with the experimental data. Through the Debye–Grüneisen model the temperature and pressure dependence of equation of state, bulk modulus, thermal expansion and specific heat have been obtained and discussed in the range of pressure 0–20 GPa and the temperature 0–800 K.

  13. Non-Newtonian flow between concentric cylinders calculated from thermophysical properties obtained from simulations

    Energy Technology Data Exchange (ETDEWEB)

    Narayan, A.P. [Univ. of Colorado, Boulder, CO (United States); Rainwater, J.C. [National Institute of Standards and Technology, Boulder, CO (United States); Hanley, H.J.M. [Univ. of Colorado, Boulder, CO (United States)]|[National Institute of Standards and Technology, Boulder, CO (United States)

    1995-03-01

    A study of the Weissenberg effect (rod climbing in a stirred system) based on nonequilibrium molecular dynamics (NEMD) is reported. Simulation results from a soft-sphere fluid are used to obtain a self-consistent free-surface profile of the fluid of finite compressibility undergoing Couette flow between concentric cylinders. A numerical procedure is then applied to calculate the height profile for a hypothetical fluid with thermophysical properties of the soft-sphere liquid and of a dense colloidal suspension. The height profile calculated is identified with shear thickening and the forms of the viscometric functions. The maximum climb occurs between the cylinders rather than at the inner cylinder.

  14. Metal cluster fission: jellium model and Molecular dynamics simulations

    DEFF Research Database (Denmark)

    Lyalin, Andrey G.; Obolensky, Oleg I.; Solov'yov, Ilia;

    2004-01-01

    Fission of doubly charged sodium clusters is studied using the open-shell two-center deformed jellium model approximation and it ab initio molecular dynamic approach accounting for all electrons in the system. Results of calculations of fission reactions Na_10^2+ --> Na_7^+ + Na_3^+ and Na_18^2+ ...

  15. Probability of induced nuclear fission in diffusion model

    International Nuclear Information System (INIS)

    The apparatus of the fission diffusion model taking into account nonequilibrium stage of the process as applied to the description of the probability of induced nuclear fission is described. The results of calculation of the energy dependence of 212Po nuclear fissility according to the new approach are presented

  16. NUMERICAL PATH-INTEGRATION CALCULATION OF TRANSPORT PROPERTIES OF STAR POLYMERS AND THETA-DLA AGGREGATES

    Directory of Open Access Journals (Sweden)

    M.L.Mansfield

    2002-01-01

    Full Text Available Although the calculation of transport properties of complex-shaped particles (Smoluchowski rate constants for diffusion-limited reactions, Stokes friction coefficient, virial coefficients for conductivity, viscosity and other transport properties is straightforward in principle, the accurate evaluation of these quantities for objects of general shape is a problem of classic difficulty. In the present paper, we illustrate a recently developed numerical path-integration method to estimate basic transport properties of representative complex-shaped objects having scientific and technological interest (i.e., star polymers and diffusion-limited aggregates without excluded volume interactions. The methodology applies to objects of essentially arbitrary shape and its validation for special geometries, where exact results are known, is described in a previous paper. Here we calculate the electrostatic capacity and electrical polarizability tensor of these model branched polymers and then exploit exact and approximate electrostatic-hydrodynamic property interrelations to estimate the Stokes translational friction coefficient and the virial coefficients for conductivity and shear viscosity (intrinsic conductivity and viscosity, respectively. Dimensionless ratios of these transport properties and equilibrium measures of particle size (radius of gyration are considered since these ratios are important experimentally in determining macromolecular topological structure and universality class. We also discuss and illustrate the influence of the branching architecture on the equilibrium charge distribution ("equilibrium measure" of these branched polymers where they are treated as conductors. An unexpected qualitative change in the charge distribution is found with increasing arm number in star polymers that may have important physical consequences.

  17. 1D Burnup Calculation of Fusion-Fission Hybrid Energy Reactor%聚变-裂变混合能源堆一维计算模型燃耗分析

    Institute of Scientific and Technical Information of China (English)

    李茂生; 师学明; 伊炜伟

    2012-01-01

    Fusion-fission hybrid energy reactor is driven by Tokamak fusion source for energy production. Its subcritical zone uses the natural uranium as fuel and water as coolant. The neutron multiplication constant keff, energy multiplication factor M and tritium breeding ratio TBR of the ID hybrid energy reactor model were calculated by transport burnup code MCORGS. The neutron spectrum and nuclear density changing as a function of time show the characteristics of the hybrid energy reactors, which differs from the hybrid reactor for breed nuclear fuel and for spent fuel transmutation. The definition and results may be a reference to the other conceptual analysis.%聚变-裂变混合能源堆包括聚变中子源和以天然铀为燃料、水为冷却剂的次临界包层,主要目标是生产电力.利用输运燃耗耦合程序系统MCORGS计算了混合能源堆一维模型的燃耗,给出了中子有效增殖因数keff、能量放大倍数M、氚增殖比TBR等物理量随时间的变化.通过分析能谱和重要核素随燃耗时间的变化,说明混合能源堆与核燃料增殖、核废料嬗变混合堆的不同特点.本文给出的结果可作为混合堆中子输运、燃耗分析程序校验的参考数据,为混合堆概念研究提供了基础数据.

  18. Geometrical and statistical factors in fission of small metal clusters

    CERN Document Server

    Obolensky, O I; Solovyov, A V; Greiner, W

    2005-01-01

    Fission of metastable charged univalent metal clusters has been studied on example of Na_{10}^{2+} and Na_{18}^{2+} clusters by means of density functional theory methods. Energetics of the process, i.e. dissociation energies and fission barriers, as well as its dynamics, i.e. fission pathways, have been analyzed. The dissociation energies and fission barriers have been calculated for the full range of fission channels for the Na_{10}^{2+} cluster. The impact of cluster structure on the fission process has been elucidated. The calculations show that the geometry of the smaller fragment and geometry of its immediate neighborhood in the larger fragment play a leading role in defining the fission barrier height. The present study demonstrates importance of rearrangement of the cluster structure during fission. It may include forming a neck between the two fragments or fissioning via another isomer state of the parent cluster; examples of such processes are given. For several low-lying isomers of Na_{10}^{2+} clu...

  19. Theoretical Calculations for Structural, Elastic and Thermodynamic Properties of MgB2 under High Pressure

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    We have investigated the structural and elastic properties of MgB2 under high pressures using the fullpotential linearized muffin-tin orbital (FP-LMTO) scheme within the generalized gradient approximation correction (GGA) in the frame of density functional theory. The calculated pressure dependence of the normalized volume is in excellent agreement with the experimental results. At the same time the elastic constants and acoustic anisotropy as a function of applied pressure are presented. Through the quasi-harmonic Debye model, we also investigate the thermodynamic properties of MgB2.

  20. Calculation of optical properties for hot plasmas using a screened hydrogenic model

    Science.gov (United States)

    Rubiano, J. G.; Rodríguez, R.; Florido, R.; Mendoza, M. A.; Gil, J. M.; Martel, P.; Mínguez, E.

    2006-06-01

    In work a hydrogenic versions of the code ATOM3R-OP is presented. This flexible code has been developed to obtain optical properties for plasmas in a wide range of densities and temperatures named and the Hydrogenic versions is intended to couple with hydrodynamic codes. The code is structured in three modules devoted to the calculation of the atomic magnitudes, the ionic abundances and the optical properties, respectively, which are briefly described. Finally, bound-bound opacities and emissivities of Carbon plasma computed with this model are compared with more sophisticated self-consistent codes.

  1. Calculation of the thermodynamic properties of the Ga–Sb–Tl liquid alloys

    Directory of Open Access Journals (Sweden)

    DRAGAN MANASIJEVIC

    2005-02-01

    Full Text Available The results of the calculation of the thermodynamic properties for liquid Ga–Sb–Tl alloys at the temperature 1073 K are presented in this paper. Initially, the most appropriate thermodynamic model for the investigated system was selected. Based on a comparison of the values calculated by different geometric models (Kohler, Muggianu, Toop, Hillert, Chou with the existing experimental based data, asymmetric models of calculation were determined to give the best results. The asymmetric nature of the investigated ternary system was additionally confirmed by the Chou similarity coefficient concept. For these reasons, further complete thermodynamic calculations were performed according to the Hillert model in five sections of the ternary Ga–Sb–Tl system from each corner with the mole ratio of other two components being 9:1; 7:3; 5:5; 3:7 and 1:9. The obtained results include integral excess Gibbs energy dependences on composition for all the investigated sections. The calculated activity values at 1073 K for all components are given in the form of isoactivity diagrams. Comparison between the calculated and experimentally obtained gallium activities shows good agreement.

  2. Ab initio calculation of structure and thermodynamic properties of Zintl aluminide SrAl{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Fu, Zhi-Jian [Chongqing Key Laboratory of Micro/Nano Materials Engineering and Technology, Chongqing (China); Chongqing Univ. of Arts and Sciences (China). School of Electrical and Electronic Engineering; China Academy of Engineering Physics (CAEP), Mianyang, Sichuan (China). National Key Lab. of Shock Wave and Detonation Physics; Jia, Li-Jun [Chongqing Univ. of Arts and Sciences Library (China); Xia, Ji-Hong; Tang, Ke; Li, Zhao-Hong [Chongqing Univ. of Arts and Sciences (China). School of Electrical and Electronic Engineering; Sun, Xiao-Wei [Lanzhou Jiaotong Univ. (China). School of Mathematics and Physics; Chen, Qi-Feng [China Academy of Engineering Physics (CAEP), Mianyang, Sichuan (China). National Key Lab. of Shock Wave and Detonation Physics

    2015-07-01

    The structural and thermodynamic properties of the orthorhombic and cubic structure SrAl{sub 2} at pressure and temperature are investigated by using the ab initio plane-wave pseudopotential density functional theory method within the generalised gradient approximation (GGA). The calculated lattice parameters are in agreement with the available experimental data and other theoretical results. The phase transition predicted takes place at 0.5 GPa from the orthorhombic to the cubic structure at zero temperature. The thermodynamic properties of the zinc-blende structure SrAl{sub 2} are calculated by the quasi-harmonic Debye model. The pressure-volume relationship and the variations in the thermal expansion a are obtained systematically in the pressure and temperature ranges of 0-5 GPa and 0-500 K, respectively.

  3. Ab Initio Calculation of Structure and Thermodynamic Properties of Zintl Aluminide SrAl2

    Science.gov (United States)

    Fu, Zhi-Jian; Jia, Li-Jun; Xia, Ji-Hong; Tang, Ke; Li, Zhao-Hong; Sun, Xiao-Wei; Chen, Qi-Feng

    2015-12-01

    The structural and thermodynamic properties of the orthorhombic and cubic structure SrAl2 at pressure and temperature are investigated by using the ab initio plane-wave pseudopotential density functional theory methodwithin the generalised gradient approximation (GGA). The calculated lattice parameters are in agreement with the available experimental data and other theoretical results. The phase transition predicted takes place at 0.5 GPa from the orthorhombic to the cubic structure at zero temperature. The thermodynamic properties of the zinc-blende structure SrAl2 are calculated by the quasi-harmonic Debye model. The pressure-volume relationship and the variations inthe thermal expansion α are obtained systematically in the pressure and temperature ranges of 0-5 GPa and 0-500 K, respectively.

  4. Molecular Modeling for Calculation of Mechanical Properties of Epoxies with Moisture Ingress

    Science.gov (United States)

    Clancy, Thomas C.; Frankland, Sarah J.; Hinkley, J. A.; Gates, T. S.

    2009-01-01

    Atomistic models of epoxy structures were built in order to assess the effect of crosslink degree, moisture content and temperature on the calculated properties of a typical representative generic epoxy. Each atomistic model had approximately 7000 atoms and was contained within a periodic boundary condition cell with edge lengths of about 4 nm. Four atomistic models were built with a range of crosslink degree and moisture content. Each of these structures was simulated at three temperatures: 300 K, 350 K, and 400 K. Elastic constants were calculated for these structures by monitoring the stress tensor as a function of applied strain deformations to the periodic boundary conditions. The mechanical properties showed reasonably consistent behavior with respect to these parameters. The moduli decreased with decreasing crosslink degree with increasing temperature. The moduli generally decreased with increasing moisture content, although this effect was not as consistent as that seen for temperature and crosslink degree.

  5. Electrical Properties of Hydrous Forsterite Derived from First-Principles Calculations

    Institute of Scientific and Technical Information of China (English)

    WANG Duo-Jun; LIU Zai-Yang; YI Li; SHI Bao-Ping

    2011-01-01

    @@ We investigate electrical properties of anhydrous and hydrous forsterite crystalwith 3.2 wt% water by using firstprinciples calculations.The calculation results indicate that the pressure weakly affects the electrical properties of anhydrous forsterite.Two types of defect configurations involving the two hydrogen atoms in different positions are considered.Type 1 involves the entrapment of two hydrogen atoms in a Mg vacancy,which demonstrates little effect on the electronic density of states(DoS) of the forsterite crystal.Type 2 corresponds to the replacement of one hydrogen atom into the Mg vacancy with the other one located in different orientations(free proton model).It is this configuration that can significantly change the DoS of the forsterite crystal.The gap energy of the free proton model derived at different orientations is in the range of 0.693-1.007eV.%We investigate electrical properties of anhydrous and hydrous forsterite crystal with 3.2 wt% water by using firstprinciples calculations. The calculation results indicate that the pressure weakly affects the electrical properties of anhydrous forsterite. Two types of defect configurations involving the two hydrogen atoms in different positions are considered. Type 1 involves the entrapment of two hydrogen atoms in a Mg vacancy, which demonstrates little effect on the electronic density of states (DoS) of the forsterite crystal. Type 2 corresponds to the replacement of one hydrogen atom into the Mg vacancy with the other one located in different orientations (free proton model).It is this configuration that can significantly change the DoS of the forsterite crystal. The gap energy of the free proton model derived at different orientations is in the range of 0.693-1.007eV.

  6. Our 50-year odyssey with fission: Summary

    International Nuclear Information System (INIS)

    On the occasion of this International Conference on Fifty Years Research in Nuclear Fission, we summarize our present understanding of the fission process and the challenges that lie ahead. The basic properties of fission arise from a delicate competition between disruptive Coulomb forces, cohesive nuclear forces, and fluctuating shell and pairing forces. These static forces are primarily responsible for such experimental phenomena as deformed ground-state nuclear shapes, fission into fragments of unequal size, sawtooth neutron yields, spontaneously fissioning isomers, broad resonances and narrow intermediate structure in fission cross sections, and cluster radioactivity. However, inertial and dissipative forces also play decisive roles in the dynamical evolution of a fissioning nucleus. The energy dissipated between the saddle and scission points is small for low initial excitation energy at the saddle point and increases with increasing excitation energy. At moderate excitation energies, the dissipation of collective energy into internal single-particle excitation energy proceeds largely through the interaction of nucleons with the mean field and with each other in the vicinity of the nuclear surface, as well as through the transfer of nucleons between the two portions of the evolving dumbell-like system. These unique dissipation mechanisms arise from the Pauli exclusion principle for fermions and the details of the nucleon-nucleon interaction, which make the mean free path of a nucleon near the Fermi surface at low excitation energy longer than the nuclear radius. With its inverse process of heavy-ion fusion reactions, fission continues to yield surprises in the study of large-amplitude collective nuclear motion. 87 refs., 12 figs

  7. Calculation of the transport and relaxation properties of dilute water vapor

    Science.gov (United States)

    Hellmann, Robert; Bich, Eckard; Vogel, Eckhard; Dickinson, Alan S.; Vesovic, Velisa

    2009-07-01

    Transport properties of dilute water vapor have been calculated in the rigid-rotor approximation using four different potential energy hypersurfaces and the classical-trajectory method. Results are reported for shear viscosity, self-diffusion, thermal conductivity, and volume viscosity in the dilute-gas limit for the temperature range of 250-2500 K. Of these four surfaces the CC-pol surface of Bukowski et al. [J. Chem. Phys. 128, 094314 (2008)] is in best accord with the available measurements. Very good agreement is found with the most accurate results for viscosity in the whole temperature range of the experiments. For thermal conductivity the deviations of the calculated values from the experimental data increase systematically with increasing temperature to around 5% at 1100 K. For both self-diffusion and volume viscosity, the much more limited number of available measurements are generally consistent with the calculated values, apart from the lower temperature isotopically labeled diffusion measurements.

  8. High-pressure physical properties of magnesium silicate post-perovskite from ab initio calculations

    Indian Academy of Sciences (India)

    Zi-Jiang Liu; Xiao-Wei Sun; Cai-Rong Zhang; Jian-Bu Hu; Ling-Cang Cai; Qi-Feng Chen

    2012-08-01

    The structure, thermodynamic and elastic properties of magnesium silicate (MgSiO3) post-perovskite at high pressure are investigated with quasi-harmonic Debye model and ab initio method based on the density functional theory (DFT). The calculated structural parameters of MgSiO3 post-perovskite are consistent with the available experimental results and the recent theoretical results. The Debye temperature, heat capacity and thermal expansion coefficient at high pressures and temperatures are predicted using the quasi-harmonic Debye model. The elastic constants are calculated using stress–strain relations. A complete elastic tensor of MgSiO3 post-perovskite is determined in the wide pressure range. The calculated elastic anisotropic factors and directional bulk modulus show that MgSiO3 post-perovskite possesses high elastic anisotropy.

  9. Electronic and optical properties of CuGaS{sub 2}: First-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Xu Bin, E-mail: hnsqxb@163.co [Department of Mathematics and Information Sciences, North China Institute of Water Conservancy and Hydroelectric Power, Zhengzhou 450011 (China); Li Xingfu; Qin Zhen; Long Congguo; Yang Dapeng [Department of Mathematics and Information Sciences, North China Institute of Water Conservancy and Hydroelectric Power, Zhengzhou 450011 (China); Sun Jinfeng [College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007 (China); Yi Lin [Department of Physics, Huazhong University of Science and Technology, Wuhan 430074 (China)

    2011-02-15

    Electronic structure and optical properties of CuGaS{sub 2} are calculated using the full potential linearized augmented plane wave plus local orbitals method. The calculated equilibrium lattice is in reasonable agreement with the experimental data. The electronic structures indicate that CuGaS{sub 2} is a semiconductor with a direct bandgap of 0.81802 eV. Furthermore, other experiments and theory also show that this material has a direct bandgap. It is noted that there is quite strong hybridization between Ga 3d and S 3s orbitals, which belongs to the (GaS{sub 2}){sup -}. The complex dielectric functions are calculated, which are in good agreement with the available experimental results.

  10. Lattice EFT calculation of thermal properties of low-density neutron matter

    International Nuclear Information System (INIS)

    Thermal properties of low-density neutron matter are investigated by lattice calculation with nuclear effective field theory without pions up to the next-to-leading order. The 1S0 pairing gap is extracted near zero temperature at low densities. We find that the pairing gap is smaller than the BCS approximation with the conventional NN potentials, but not as small as those by various many-body calculations beyond BCS approximation. Our result is consistent with the recent Green's Function Monte Carlo calculation within the statistical errors. The critical temperature of the normal-to-superfluid phase transition and the pairing temperature scale are also extracted at low densities, and the phase diagram is given. We find that the physics of low-density neutron matter is clearly identified as being BCS-BEC crossover.

  11. Effects of alloying elements on elastic properties of Al by first-principles calculations

    Directory of Open Access Journals (Sweden)

    Wang J.

    2014-01-01

    Full Text Available The effects of alloying elements (Co, Cu, Fe, Ge, Hf, Mg, Mn, Ni, Si, Sr, Ti, V, Y, Zn, and Zr on elastic properties of Al have been investigated using first-principles calculations within the generalized gradient approximation. A supercell consisting of 31 Al atoms and one solute atom is used. A good agreement is obtained between calculated and available experimental data. Lattice parameters of the studied Al alloys are found to be depended on atomic radii of solute atoms. The elastic properties of polycrystalline aggregates including bulk modulus (B, shear modulus (G, Young’s modulus (E, and the B/G ratio are also determined based on the calculated elastic constants (cij’s. It is found that the bulk modulus of Al alloys decreases with increasing volume due to the addition of alloying elements and the bulk modulus is also related to the total molar volume (Vm and electron density (nAl31x with the relationship of nAl31x=1.0594+0.0207√B/Vm. These results are of relevance to tailor the properties of Al alloys.

  12. Thermoelectric properties of rocksalt ZnO from first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Alvarado, Andrew; Attapattu, Jeevake; Zhang, Yi; Chen, Changfeng [Department of Physics and High Pressure Science and Engineering Center, University of Nevada, Las Vegas, Nevada 89154 (United States)

    2015-10-28

    Zinc oxide (ZnO) undergoes a pressure-induced structural transition from its normal ambient-pressure wurtzite (WZ) phase to a rocksalt (RS) phase around 10 GPa. A recent experiment shows that the high-pressure RS ZnO phase can be recovered and stabilized at ambient conditions, which raises exciting prospects of expanding the range of properties of ZnO. For a fundamental understanding of the RS ZnO phase, we have performed first-principles calculations to determine its electronic, phonon, and thermodynamic properties at high (20 GPa) and ambient (0 GPa) pressure. Furthermore, we have calculated its electrical and thermal transport properties, which allow an evaluation of its thermoelectric figure of merit ZT at different temperature and doping levels. Our calculations show that the ambient-pressure RS ZnO phase can reach ZT values of 0.25 to 0.3 under both n-type and p-type doping in a large temperature range of 400 K to 800 K, which is considerably lower than the temperature range of 1400 K to 1600 K where WZ ZnO reaches similar ZT values. These results establish RS ZnO as a promising material for thermoelectric devices designed to operate at temperatures desirable for many heat recovery applications.

  13. Calculation of the transport properties of carbon dioxide. II. Thermal conductivity and thermomagnetic effects

    Science.gov (United States)

    Bock, Steffen; Bich, Eckard; Vogel, Eckhard; Dickinson, Alan S.; Vesovic, Velisa

    2004-05-01

    The transport properties of pure carbon dioxide have been calculated from the intermolecular potential using the classical trajectory method. Results are reported in the dilute-gas limit for thermal conductivity and thermomagnetic coefficients for temperatures ranging from 200 K to 1000 K. Three recent carbon dioxide potential energy hypersurfaces have been investigated. Since thermal conductivity is influenced by vibrational degrees of freedom, not included in the rigid-rotor classical trajectory calculation, a correction for vibration has also been employed. The calculations indicate that the second-order thermal conductivity corrections due to the angular momentum polarization (Bukowski et al. (1999) are in good agreement with the available experimental data. They underestimate the best experimental data at room temperature by 1% and in the range up to 470 K by 1%-3%, depending on the data source. Outside this range the calculated values, we believe, may be more reliable than the currently available experimental data. Our results are consistent with measurements of the thermomagnetic effect at 300 K only when the vibrational degrees of freedom are considered fully. This excellent agreement for these properties indicates that particularly the potential surface of Bukowski et al. provides a realistic description of the anisotropy of the surface.

  14. LDA +U calculation of electronic and thermoelectric properties of doped CuCoO 2

    Science.gov (United States)

    Knížek, K.

    2015-02-01

    Doped CuCoO2 is a candidate oxide material for thermoelectric power generation. The evolution of the band structure and thermoelectric properties of CuCoO2 upon hole and electron doping in the CoO2 layer and hole doping at the Cu site were calculated by the local-density approximation (LDA) and LDA +U methods and using standard Boltzmann theory. The doping was simulated by the virtual atom approximation and the supercell approach and the results were compared with previous calculations using the rigid band approximation. The calculated thermopowers are comparable for the virtual atom and rigid band approximations, but the thermopower obtained from the supercell calculation is significantly lower. The reason is the similar energy of Co and Cu d orbitals and the hybridization of symmetrically related Co a1 g and Cu dz2 orbitals. As a consequence, both cations contribute to the bands around the Fermi level and hence a substitution at any of the cation sites alters the band structure at EF and affects the thermoelectric properties. Our results show that in the case of hole doping, higher thermopower is obtained for substitution at the Cu site than in the CoO2 layer.

  15. Theoretical calculating the thermodynamic properties of solid sorbents for CO{sub 2} capture applications

    Energy Technology Data Exchange (ETDEWEB)

    Duan, Yuhua

    2012-11-02

    Since current technologies for capturing CO{sub 2} to fight global climate change are still too energy intensive, there is a critical need for development of new materials that can capture CO{sub 2} reversibly with acceptable energy costs. Accordingly, solid sorbents have been proposed to be used for CO{sub 2} capture applications through a reversible chemical transformation. By combining thermodynamic database mining with first principles density functional theory and phonon lattice dynamics calculations, a theoretical screening methodology to identify the most promising CO{sub 2} sorbent candidates from the vast array of possible solid materials has been proposed and validated. The calculated thermodynamic properties of different classes of solid materials versus temperature and pressure changes were further used to evaluate the equilibrium properties for the CO{sub 2} adsorption/desorption cycles. According to the requirements imposed by the pre- and post- combustion technologies and based on our calculated thermodynamic properties for the CO{sub 2} capture reactions by the solids of interest, we were able to screen only those solid materials for which lower capture energy costs are expected at the desired pressure and temperature conditions. Only those selected CO{sub 2} sorbent candidates were further considered for experimental validations. The ab initio thermodynamic technique has the advantage of identifying thermodynamic properties of CO{sub 2} capture reactions without any experimental input beyond crystallographic structural information of the solid phases involved. Such methodology not only can be used to search for good candidates from existing database of solid materials, but also can provide some guidelines for synthesis new materials. In this presentation, we first introduce our screening methodology and the results on a testing set of solids with known thermodynamic properties to validate our methodology. Then, by applying our computational method

  16. Nuclear data for neutron emission in the fission process

    International Nuclear Information System (INIS)

    This document contains the proceedings of the IAEA Consultants' Meeting on Nuclear Data for Neutron Emission in the Fission Process, Vienna, 22 - 24 October 1990. Included are the conclusions and recommendations reached at the meeting and the papers presented by the meeting participants. These papers provide a review of the status of experimental and theoretical data on neutron emission in spontaneous and neutron induced fission with reference to the data needs for reactor applications oriented towards actinide burner studies. The specific topics covered are the following: experimental measurements and theoretical predictions and evaluations of fission neutron energy spectra, average prompt fission neutron multiplicity, correlation in neutron emission from complementary fragments, neutron emission during acceleration of fission fragments, statistical properties of neutron rich nuclei by study of emission spectra of neutrons from the excited fission fragments, integral qualification of nu-bar for the major fissile isotopes, nu-bar total of 239Pu and 235U, and related problems. Refs figs and tabs

  17. Fission product decay heat for thermal reactors

    Energy Technology Data Exchange (ETDEWEB)

    Dickens, J. K.

    1979-01-01

    In the past five years there have been new experimental programs to measure decay heat (i.e., time dependent beta- plus gamma-ray energy release rates from the decay of fission products) following thermal-neutron fission of /sup 235/U, /sup 239/Pu, and /sup 241/Pu for times after fission between 1 and approx. 10/sup 5/ sec. Experimental results from the ORNL program stress the very short times following fission, particularly in the first few hundred sec. Complementing the experimental effort, computer codes have been developed for the computation of decay heat by summation of calculated individual energies released by each one of the fission products. By suitably combining the results of the summation calculations with the recent experimental results, a new Decay Heat Standard has been developed for application to safety analysis of operations of light water reactors. The new standard indicates somewhat smaller energy release rates than those being used at present, and the overall uncertainties assigned to the new standard are much smaller than those being used at present.

  18. Characterization of real gas properties for space shuttle main engine fuel turbine and performance calculations

    Science.gov (United States)

    Harloff, G. J.

    1986-01-01

    Real thermodynamic and transport properties of hydrogen, steam, the SSME mixture, and air are developed. The SSME mixture properties are needed for the analysis of the space shuttle main engine fuel turbine. The mixture conditions for the gases, except air, are presented graphically over a temperature range from 800 to 1200 K, and a pressure range from 1 to 500 atm. Air properties are given over a temperature range of 320 to 500 K, which are within the bounds of the thermodynamics programs used, in order to provide mixture data which is more easily checked (than H2/H2O). The real gas property variation of the SSME mixture is quantified. Polynomial expressions, needed for future computer analysis, for viscosity, Prandtl number, and thermal conductivity are given for the H2/H2O SSME fuel turbine mixture at a pressure of 305 atm over a range of temperatures from 950 to 1140 K. These conditions are representative of the SSME turbine operation. Performance calculations are presented for the space shuttle main engine (SSME) fuel turbine. The calculations use the air equivalent concept. Progress towards obtaining the capability to evaluate the performance of the SSME fuel turbine, with the H2/H2O mixture, is described.

  19. Near-infrared radiation absorption properties of covellite (CuS using first-principles calculations

    Directory of Open Access Journals (Sweden)

    Lihua Xiao

    2016-08-01

    Full Text Available First-principles density functional theory was used to investigate the electronic structure, optical properties and the origin of the near-infrared (NIR absorption of covellite (CuS. The calculated lattice constant and optical properties are found to be in reasonable agreement with experimental and theoretical findings. The electronic structure reveals that the valence and conduction bands of covellite are determined by the Cu 3d and S 3p states. By analyzing its optical properties, we can fully understand the potential of covellite (CuS as a NIR absorbing material. Our results show that covellite (CuS exhibits NIR absorption due to its metal-like plasma oscillation in the NIR range.

  20. First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors

    Science.gov (United States)

    Zhou, Jiawei; Liao, Bolin; Chen, Gang

    2016-04-01

    The transport properties of semiconductors are key to the performance of many solid-state devices (transistors, data storage, thermoelectric cooling and power generation devices, etc). An understanding of the transport details can lead to material designs with better performances. In recent years simulation tools based on first-principles calculations have been greatly improved, being able to obtain the fundamental ground-state properties of materials (such as band structure and phonon dispersion) accurately. Accordingly, methods have been developed to calculate the transport properties based on an ab initio approach. In this review we focus on the thermal, electrical, and thermoelectric transport properties of semiconductors, which represent the basic transport characteristics of the two degrees of freedom in solids—electronic and lattice degrees of freedom. Starting from the coupled electron-phonon Boltzmann transport equations, we illustrate different scattering mechanisms that change the transport features and review the first-principles approaches that solve the transport equations. We then present the first-principles results on the thermal and electrical transport properties of semiconductors. The discussions are grouped based on different scattering mechanisms including phonon-phonon scattering, phonon scattering by equilibrium electrons, carrier scattering by equilibrium phonons, carrier scattering by polar optical phonons, scatterings due to impurities, alloying and doping, and the phonon drag effect. We show how the first-principles methods allow one to investigate transport properties with unprecedented detail and also offer new insights into the electron and phonon transport. The current status of the simulation is mentioned when appropriate and some of the future directions are also discussed.

  1. Characteristics of fission product release from a molten pool

    Energy Technology Data Exchange (ETDEWEB)

    Yun, J.I.; Suh, K.Y.; Kang, C.S. [Seoul National Univ., Dept. of Nuclear Engineering (Korea, Republic of)

    2001-07-01

    The volatile fission products are released from the debris pool, while the less volatile fission products tend to remain as condensed phases because of their low vapor pressure. The release of noble gases and the volatile fission products is dominated by bubble dynamics. The release of the less volatile fission products from the pool can be analyzed based on mass transport through a liquid with the convection flow. The physico-numerical models were orchestrated from existing submodels in various disciplines of engineering to estimate the released fraction of fission products from a molten pool. It was assumed that the pool has partially filled hemispherical geometry. For the high pool pressure, the diameter of the bubbles at detachment was calculated utilizing the Cole and Shulman correlation with the effect of system pressure. Sensitivity analyses were performed and results of the numerical calculations were compared with analysis results for the TMI-2 accident. (author)

  2. Brownian shape motion: Fission fragment mass distributions

    Directory of Open Access Journals (Sweden)

    Sierk Arnold J.

    2012-02-01

    Full Text Available It was recently shown that remarkably accurate fission-fragment mass distributions can be obtained by treating the nuclear shape evolution as a Brownian walk on previously calculated five-dimensional potential-energy surfaces; the current status of this novel method is described here.

  3. Angular-momentum-bearing modes in fission

    International Nuclear Information System (INIS)

    The angular-momentum-bearing degrees of freedom involved in the fission process are identified and their influence on experimental observables is discussed. The excitation of these modes is treated in the ''thermal'' limit, and the resulting distributions of observables are calculated. Experiments demonstrating the role of these modes are presented and discussed. 61 refs., 12 figs

  4. Density Functional Theory Approach to Nuclear Fission

    CERN Document Server

    Schunck, N

    2012-01-01

    The Skyrme nuclear energy density functional theory (DFT) is used to model neutron-induced fission in actinides. This paper focuses on the numerical implementation of the theory. In particular, it reports recent advances in DFT code development on leadership class computers, and presents a detailed analysis of the numerical accuracy of DFT solvers for near-scission calculations.

  5. Synthesis, characterization and DFT calculations of electronic and optical properties of YbPO{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Khadraoui, Z.; Horchani-Naifer, K.; Ferhi, M., E-mail: ferhi.mounir@gmail.com; Ferid, M.

    2015-08-18

    Highlights: • Single crystals of YbPO{sub 4} were synthesized and characterized. • Electronic structure and optical properties were investigated by DFT method. • The DFT method is based on a combination of the GGA and the LDA + U approaches. • The calculated values were compared to the phosphate experimental data. - Abstract: YbPO{sub 4} crystals were synthesized by solid-state reaction and characterized by X-ray diffraction, infrared and Raman spectroscopies. The electronic structure and optical properties of YbPO{sub 4} such as the energy band structures, density of states and chemical bonds were calculated with the Density Functional Theory (DFT) for the first time. We present a combination of the GGA and the LDA + U approaches in order to obtain appropriate results due to the strong Coulomb repulsion between the highly localized 4f electrons of rare earth atoms. The linear photon-energy-dependent dielectric functions, conductivity and some optical constants such as refractive index, reflectivity and absorption coefficients were determined. The calculated total and partial densities of states indicate that the top of valance band is built upon O-2p states with P-3p states via σ (P–O) interactions, and the conduction bands mostly originate from Yb-5d states.

  6. Calculation of optical properties for hot plasmas using a screened hydrogenic model

    International Nuclear Information System (INIS)

    In this work a hydrogenic version of the code ATOM3R-OP is presented, it means that we have implemented in the last version of the code a screened hydrogenic model as the atomic calculation core. We have chosen this atomic model because it has been widely used in plasma physics calculations for years with good results. This flexible code has been developed to obtain optical properties for plasmas in a wide range of densities and temperatures and the hydrogenic versions is intended to couple with hydrodynamic codes. The code is structured in three modules devoted to the calculation of the atomic magnitudes, the ionic abundances and the optical properties, they are briefly described. Finally, bound-bound opacities and emissivities of Carbon plasma computed with this model are compared with more sophisticated self-consistent codes. We show that a very good agreement for global quantities like the average ionization does not guarantee a detailed level description of the opacity and emissivity. The peaks appear to be in the correct places which indicate that the hydrogenic model energies have a good quality for carbon opacity and emissivity. The analysis shows that the discrepancies appear as a consequence of the low quality of the screened hydrogenic wave functions for computing the transition oscillator strengths

  7. First principles calculation of thermo-mechanical properties of thoria using Quantum ESPRESSO

    Science.gov (United States)

    Malakkal, Linu; Szpunar, Barbara; Zuniga, Juan Carlos; Siripurapu, Ravi Kiran; Szpunar, Jerzy A.

    2016-05-01

    In this work, we have used Quantum ESPRESSO (QE), an open source first principles code, based on density-functional theory, plane waves, and pseudopotentials, along with quasi-harmonic approximation (QHA) to calculate the thermo-mechanical properties of thorium dioxide (ThO2). Using Python programming language, our group developed qe-nipy-advanced, an interface to QE, which can evaluate the structural and thermo-mechanical properties of materials. We predicted the phonon contribution to thermal conductivity (kL) using the Slack model. We performed the calculations within local density approximation (LDA) and generalized gradient approximation (GGA) with the recently proposed version for solids (PBEsol). We employed a Monkhorst-Pack 5 × 5 × 5 k-points mesh in reciprocal space with a plane wave cut-off energy of 150 Ry to obtain the convergence of the structure. We calculated the dynamical matrices of the lattice on a 4 × 4 × 4 mesh. We have predicted the heat capacity, thermal expansion and the phonon contribution to thermal conductivity, as a function of temperature up to 1400K, and compared them with the previous work and known experimental results.

  8. Defect properties of CuCrO2: A density functional theory calculation

    Institute of Scientific and Technical Information of China (English)

    Fang Zhi-Jie; Zhu Ji-Zhen; Zhou Jiang; Mo Man

    2012-01-01

    Using the first-principles methods,we study the formation energetics properties of intrinsic defects,and the charge doping properties of extrinsic defects in transparent conducting oxides CuCrO2.Intrinsic defects,some typical acceptortype,and donor-type extrinsic defects in their relevant charge state are considered.By systematically calculating the formation energies and transition energy,the results of calculation show that,Vcu,Oi,and OCu are the relevant intrinsic defects in CuCrO2; among these intrinsic defects,VCu is the most efficient acceptor in CuCrO2.It is found that all the donor-type extrinsic defects have difficulty in inducing n-conductivity in CuCrO2 because of their deep transition energy level.For all the acceptor-type extrinsic defects,substituting Mg for Cr is the most prominent doping acceptor with relative shallow transition energy levels in CuCrO2.Our calculation results are expected to be a guide for preparing promising n-type and p-type materials in CuCrO2.

  9. ThermoData Engine: Extension to Solvent Design and Multi-component Process Stream Property Calculations with Uncertainty Analysis

    DEFF Research Database (Denmark)

    Diky, Vladimir; Chirico, Robert D.; Muzny, Chris;

    property values and expert system for data analysis and generation of recommended property values at the specified conditions along with uncertainties on demand. The most recent extension of TDE covers solvent design and multi-component process stream property calculations with uncertainty analysis....... However, the accuracy of such calculations are generally unknown that often leads to overdesign of the operational units and results in significant additional cost. TDE provides a tool for the analysis of uncertainty of property calculations for multi-component streams. A process stream in TDE can...... variations). Predictions can be compared to the available experimental data, and uncertainties are estimated for all efficiency criteria. Calculations of the properties of multi-component streams including composition at phase equilibria (flash calculations) are at the heart of process simulation engines...

  10. UManSysProp: an online facility for molecular property prediction and atmospheric aerosol calculations

    Science.gov (United States)

    Topping, D.; Barley, M. H.; Bane, M.; Higham, N.; Aumont, B.; McFiggans, G.

    2015-11-01

    In this paper we describe the development and application of a new web based facility, UManSysProp (manchester.ac.uk"target="_blank">http://umansysprop.seaes.manchester.ac.uk), for automating predictions of molecular and atmospheric aerosol properties. Current facilities include: pure component vapour pressures, critical properties and sub-cooled densities of organic molecules; activity coefficient predictions for mixed inorganic-organic liquid systems; hygroscopic growth factors and CCN activation potential of mixed inorganic/organic aerosol particles; absorptive partitioning calculations with/without a treatment of non-ideality. The aim of this new facility is to provide a single point of reference for all properties relevant to atmospheric aerosol that have been checked for applicability to atmospheric compounds where possible. The group contribution approach allows users to upload molecular information in the form of SMILES strings and UManSysProp will automatically extract the relevant information for calculations. Built using open source chemical informatics, and hosted at the University of Manchester, the facilities are provided via a browser and device-friendly web-interface, or can be accessed using the user's own code via a JSON API. In this paper we demonstrate its use with specific examples that can be simulated using the web-browser interface.

  11. 6-Aminocoumarin-naphthoquinone conjugates: design, synthesis, photophysical and electrochemical properties and DFT calculations

    Energy Technology Data Exchange (ETDEWEB)

    Miranda, Fabio S.; Ronconi, Celia M.; Sousa, Mikaelly O.B.; Silveira, Gleiciani Q.; Vargas, Maria D., E-mail: miranda@vm.uff.br, E-mail: mdvargascp@gmail.com [Universidade Federal Fluminense (UFF), Niteroi, RJ (Brazil). Inst. de Quimica

    2014-01-15

    Four novel 6-aminocoumarin-naphthoquinone conjugates were synthesized and their photophysical and electrochemical properties, investigated. 2-Chloro-3-(2-oxo-2H-chromen-6- ylamino)-1,4-naphthoquinone 1 did not present appreciable fluorescence in solution in comparison with 6-aminocoumarin, 6-AC. In order to understand the reasons for the fluorescence quenching in this compound, two strategies were attempted. Firstly, compound 1 was N-methylated to remove the intramolecular N-H...O=C electrostatic interaction that maintained the two units fixed, but the emission properties of the product 2 were not significantly different from those of 1. Time-dependent density functional theory (TD-DFT) calculations of compounds 1 and 2 indicate that the fluorescence quenching is related to the electron acceptor character of the naphthoquinone ring. The second strategy, therefore, involved the substitution of the chlorine atom in position 2 of the naphthoquinone nucleus for different electron donor groups (compounds 3-5), but again the emission properties did not change significantly. To explain these experimental findings, TD-DFT calculations of the ground (S{sub 0}) and excited (S{sub 1}) states of all molecules in solution were carried out. The results suggest that the energy states in these conjugates are such that the fluorescent group (6-AC) donates electrons to the naphthoquinone LUMO resulting in an oxidative photoinduced electron transfer (oxidative-PET). (author)

  12. UManSysProp: an online facility for molecular property prediction and atmospheric aerosol calculations

    Directory of Open Access Journals (Sweden)

    D. Topping

    2015-11-01

    Full Text Available In this paper we describe the development and application of a new web based facility, UManSysProp (http://umansysprop.seaes.manchester.ac.uk, for automating predictions of molecular and atmospheric aerosol properties. Current facilities include: pure component vapour pressures, critical properties and sub-cooled densities of organic molecules; activity coefficient predictions for mixed inorganic–organic liquid systems; hygroscopic growth factors and CCN activation potential of mixed inorganic/organic aerosol particles; absorptive partitioning calculations with/without a treatment of non-ideality. The aim of this new facility is to provide a single point of reference for all properties relevant to atmospheric aerosol that have been checked for applicability to atmospheric compounds where possible. The group contribution approach allows users to upload molecular information in the form of SMILES strings and UManSysProp will automatically extract the relevant information for calculations. Built using open source chemical informatics, and hosted at the University of Manchester, the facilities are provided via a browser and device-friendly web-interface, or can be accessed using the user's own code via a JSON API. In this paper we demonstrate its use with specific examples that can be simulated using the web-browser interface.

  13. Elastic, Piezoelectric and Acoustic Properties of Wurtzite MnO from Density Functional Calculation

    Institute of Scientific and Technical Information of China (English)

    HAN Han

    2013-01-01

    The wurtzite MnO has been obtained lately and is expected to have large potential in varies applications.Since elastic properties are the bases of various applications,we calculate these properties of wurtzite MnO based on the density-functional theory and compare it with other two phases of MnO (rocksalt and zinc-blende MnO).The Young's modulus of wurtzite and zinc-blende MnO are 65.6 GPa and 73.4 GPa,respectively,which are much lower than those of rocksalt MnO (177.6 GPa).More importantly,both the Poisson ratio and the bulk modulus to shear modulus ratio indicate that wurtzite MnO should have much better ductile properties than rocksalt MnO.The calculated piezoelectric constants of wurtzite MnO are comparable to those of ZnO.This suggests wurtzite MnO is a good piezoelectric material.Furthermore,the slowness surfaces of acoustic waves of them are given from Christoffel equation.

  14. Multivariate statics employed as proposal for calculating the market value and property taxation

    Directory of Open Access Journals (Sweden)

    Jonilson Heil

    2013-05-01

    Full Text Available It is well known that the Brazilian municipalities aim to increase their own revenues and reduce dependence on state and federal financial transfers, optimizing their tax revenues. It is also known that the municipalities intend to carry out that mission with integrity, clarity and to present easily the accountability to regulators, as well as to their respective populations. In this paper carried out a study on the methodology employed in a town in central-southern state of Paraná to calculate the venal values and property tax (IPTU and the consequent taxation of IPTU and ITBI in these goods. Based on municipality registration data was developed, by means of multivariate statistical techniques, an analysis of the characteristics that most influence the monetary valuations of the property, and applying multiple linear regression analysis are proposed models to estimate values of the venal values of properties, allowing tax calculations predict through it. Finally, comparisons are presented between the results from the methodology used by the municipality with those obtained by the models developed, proposed for use in general.

  15. Structures and magnetic properties of Co-Zr-B magnets studied by first-principles calculations

    Science.gov (United States)

    Zhao, Xin; Ke, Liqin; Nguyen, Manh Cuong; Wang, Cai-Zhuang; Ho, Kai-Ming

    2015-06-01

    The structures and magnetic properties of Co-Zr-B alloys near the composition of Co5Zr with B at. % ≤6% were studied using adaptive genetic algorithm and first-principles calculations. The energy and magnetic moment contour maps as a function of chemical composition were constructed for the Co-Zr-B magnet alloys through extensive structure searches and calculations. We found that Co-Zr-B system exhibits the same structure motif as the "Co11Zr2" polymorphs, and such motif plays a key role in achieving strong magnetic anisotropy. Boron atoms were found to be able to substitute cobalt atoms or occupy the "interruption" sites. First-principles calculations showed that the magnetocrystalline anisotropy energies of the boron-doped alloys are close to that of the high-temperature rhombohedral Co5Zr phase and larger than that of the low-temperature Co5.25Zr phase. Our calculations provide useful guidelines for further experimental optimization of the magnetic performances of these alloys.

  16. Structures and magnetic properties of Co-Zr-B magnets studied by first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Xin; Ke, Liqin; Nguyen, Manh Cuong; Wang, Cai-Zhuang, E-mail: wangcz@ameslab.gov; Ho, Kai-Ming, E-mail: kmh@ameslab.gov [Ames Laboratory, U.S. DOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011 (United States)

    2015-06-28

    The structures and magnetic properties of Co-Zr-B alloys near the composition of Co{sub 5}Zr with B at. % ≤6% were studied using adaptive genetic algorithm and first-principles calculations. The energy and magnetic moment contour maps as a function of chemical composition were constructed for the Co-Zr-B magnet alloys through extensive structure searches and calculations. We found that Co-Zr-B system exhibits the same structure motif as the “Co{sub 11}Zr{sub 2}” polymorphs, and such motif plays a key role in achieving strong magnetic anisotropy. Boron atoms were found to be able to substitute cobalt atoms or occupy the “interruption” sites. First-principles calculations showed that the magnetocrystalline anisotropy energies of the boron-doped alloys are close to that of the high-temperature rhombohedral Co{sub 5}Zr phase and larger than that of the low-temperature Co{sub 5.25}Zr phase. Our calculations provide useful guidelines for further experimental optimization of the magnetic performances of these alloys.

  17. First principle calculations of structural phase transition and electronic properties in AmTe

    Energy Technology Data Exchange (ETDEWEB)

    Pataiya, Jagdeesh, E-mail: jagdish-pet@yahoo.co.in; Makode, C. [Sagar Institute of Research & Technology, Bhopal, 462041 (India); Aynyas, Mahendra [Department of Physics, C.S.A. Govt. P.G. College, Sehore, 466001 (India); Singh, A.; Sanyal, S. P. [Department of Physics, Barkatullah University, Bhopal, 462026 (India)

    2015-06-24

    The tight-binding linear muffin-tin orbital (TB-LMTO) with in the local density approximation is used to calculate total energy, lattice parameters, bulk modulus, density of states and energy band structure of americium telluride at ambient as well as at high pressure. It is found that AmTe is stable in NaCl – type structure under ambient pressure. The phase transition pressure was found to be 15.0 GPa from NaCl-type (B{sub 1}-phase) structure to CsCl-type (B{sub 2}-phase) structure for this compound. From energy band diagram it is observed that AmTe exhibit metallic behaviour. The calculated ground state properties such as lattice parameters and bulk modulus are in general good agreement with the available results.

  18. High-pressure elastic properties of cubic Ir2P from ab initio calculations

    Science.gov (United States)

    Sun, Xiao-Wei; Bioud, Nadhira; Fu, Zhi-Jian; Wei, Xiao-Ping; Song, Ting; Li, Zheng-Wei

    2016-10-01

    A study of the high-pressure elastic properties of new synthetic Ir2P in the anti-fluorite structure is conducted using ab initio calculations based on density functional theory. The elastic constants C11, C12 and C44 for the cubic Ir2P are obtained by the stress-strain method and the elastic stability calculations under pressure indicate that it is stable at least 100 GPa. Additionally, the electronic density of states, the aggregate elastic moduli, that is bulk modulus, shear modulus, and Young's modulus along with the Debye temperature, Poisson's ratio, and elastic anisotropy factor are all successfully obtained. Moreover, the pressure dependence of the longitudinal and shear wave velocities in three different directions [100], [110], and [111] for Ir2P are also predicted for the first time.

  19. Ab initio calculations on the magnetic properties of transition metal complexes

    International Nuclear Information System (INIS)

    We present a protocol for the ab initio determination of the magnetic properties of mono- and polynuclear transition metal compounds. First, we obtain the low lying electronic states by multireference methods. Then, we include spin-orbit coupling and an external magnetic field for the determination of zero-field splitting and g-tensors. For the polynuclear complexes the magnetic exchange coupling constants are determined by a modified complete active space self consistent field method. Based on the results of the ab initio calculations, magnetic data such as magnetic susceptibility or magnetization are simulated and compared to experimental data. The results obtained for the polynuclear complexes are further analysed by calculations on model complexes where part of the magnetic centers are substituted by diamagnetic ions. The methods are applied to different Co and Ni containing transition metal complexes

  20. First-principles calculations of structural stability and mechanical properties of tungsten carbide under high pressure

    Science.gov (United States)

    Li, Xinting; Zhang, Xinyu; Qin, Jiaqian; Zhang, Suhong; Ning, Jinliang; Jing, Ran; Ma, Mingzhen; Liu, Riping

    2014-11-01

    The structural stability and mechanical properties of WC in WC-, MoC- and NaCl-type structures under high pressure are investigated systematically by first-principles calculations. The calculated equilibrium lattice constants at zero pressure agree well with available experimental and theoretical results. The formation enthalpy indicates that the most stable WC is in WC-type, then MoC-type finally NaCl-type. By the elastic stability criteria, it is predicted that the three structures are all mechanically stable. The elastic constants Cij, bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio ν of the three structures are studied in the pressure range from 0 to 100 GPa. Furthermore, by analyzing the B/G ratio, the brittle/ductile behavior under high pressure is assessed. Moreover, the elastic anisotropy of the three structures up to 100 GPa is also discussed in detail.

  1. Optical properties of Mg-doped VO{sub 2}: Absorption measurements and hybrid functional calculations

    Energy Technology Data Exchange (ETDEWEB)

    Hu Shuanglin [Department of Chemistry, Angstroem Laboratory, Uppsala University, P.O. Box 538, SE-75121 Uppsala (Sweden); Li, S.-Y.; Granqvist, C. G.; Niklasson, G. A. [Department of Engineering Sciences, Angstroem Laboratory, Uppsala University, P.O. Box 534, SE-75121 Uppsala (Sweden); Ahuja, R.; Scheicher, R. H. [Department of Physics and Astronomy, Angstroem Laboratory, Uppsala University, P.O. Box 516, SE-75120 Uppsala (Sweden); Hermansson, K. [Department of Chemistry, Angstroem Laboratory, Uppsala University, P.O. Box 538, SE-75121 Uppsala (Sweden); Department of Theoretical Chemistry, Royal Institute of Technology (KTH), Roslagstullsbacken 15, SE-10691 Stockholm (Sweden)

    2012-11-12

    Mg-doped VO{sub 2} thin films with thermochromic properties were made by reactive DC magnetron co-sputtering onto heated substrates, and spectral absorption was recorded at room temperature in the 0.5 < h{omega} < 3.5 eV energy range. Clear evidence was found for a widening of the main band gap from 1.67 to 2.32 eV as the Mg/(V + Mg) atomic ratio went from zero to 0.19, thereby significantly lowering the luminous absorption. This technologically important effect could be reconciled with spin-polarized density functional theory calculations using the Heyd-Scuseria-Ernzerhof [Heyd et al., J. Chem. Phys. 118, 8207 (2003); ibid. 124, 219906 (2006)] hybrid functional. Specifically, the calculated luminous absorptance decreased when the Mg/(V + Mg) ratio was increased from 0.125 to 0.250.

  2. Optical properties of Mg-doped VO2: Absorption measurements and hybrid functional calculations

    International Nuclear Information System (INIS)

    Mg-doped VO2 thin films with thermochromic properties were made by reactive DC magnetron co-sputtering onto heated substrates, and spectral absorption was recorded at room temperature in the 0.5 < ħω < 3.5 eV energy range. Clear evidence was found for a widening of the main band gap from 1.67 to 2.32 eV as the Mg/(V + Mg) atomic ratio went from zero to 0.19, thereby significantly lowering the luminous absorption. This technologically important effect could be reconciled with spin-polarized density functional theory calculations using the Heyd-Scuseria-Ernzerhof [Heyd et al., J. Chem. Phys. 118, 8207 (2003); ibid. 124, 219906 (2006)] hybrid functional. Specifically, the calculated luminous absorptance decreased when the Mg/(V + Mg) ratio was increased from 0.125 to 0.250.

  3. Calculation of the elastic collision properties of Na and Li atoms at ultracold temperature

    Institute of Scientific and Technical Information of China (English)

    Zhang Ji-Cai; Zhang Ying; Du Bing-Ge; Sun Jin-Feng

    2009-01-01

    This paper firstly reports a theoretical study of elastic scattering properties in a mixture of 23Na and 7Li atoms at cold and ultracold temperatures in detail.Based on the new constructed accurate singlet X1∑+g and the triplet a3∑+u states interatomic potentials for 23Na7Li mixture,it calculates the scattering lengths and the effective ranges by three computational methods,and obtains good agreements.Using the mass scaling method,it also calculates 23Na6Li scattering lengths and s-wave and total elastic cross sections,whose rich resonance structures were found and interpreted in terms of quasibound diatomic levels trapped behind a centrifugal barrier.

  4. Effects of microstructural constraints on the transport of fission products in uranium dioxide at low burnups

    Science.gov (United States)

    Lim, Harn Chyi; Rudman, Karin; Krishnan, Kapil; McDonald, Robert; Dickerson, Patricia; Gong, Bowen; Peralta, Pedro

    2016-08-01

    Diffusion of fission gases in UO2 is studied at low burnups, before bubble growth and coalescence along grain boundaries (GBs) become dominant, using a 3-D finite element model that incorporates actual UO2 microstructures. Grain boundary diffusivities are assigned based on crystallography with lattice and GB diffusion coupled with temperature to account for temperature gradients. Heterogeneity of GB properties and connectivity can induce regions where concentration is locally higher than without GB diffusion. These regions are produced by "bottlenecks" in the GB network because of lack of connectivity among high diffusivity GBs due to crystallographic constraints, and they can lead to localized swelling. Effective diffusivities were calculated assuming a uniform distribution of high diffusivity among GBs. Results indicate an increase over the bulk diffusivity with a clear grain size effect and that connectivity and properties of different GBs become important factors on the variability of fission product concentration at the microscale.

  5. Monte Carlo simulation based toy model for fission process

    Science.gov (United States)

    Kurniadi, Rizal; Waris, Abdul; Viridi, Sparisoma

    2016-09-01

    Nuclear fission has been modeled notoriously using two approaches method, macroscopic and microscopic. This work will propose another approach, where the nucleus is treated as a toy model. The aim is to see the usefulness of particle distribution in fission yield calculation. Inasmuch nucleus is a toy, then the Fission Toy Model (FTM) does not represent real process in nature completely. The fission event in FTM is represented by one random number. The number is assumed as width of distribution probability of nucleon position in compound nuclei when fission process is started. By adopting the nucleon density approximation, the Gaussian distribution is chosen as particle distribution. This distribution function generates random number that randomizes distance between particles and a central point. The scission process is started by smashing compound nucleus central point into two parts that are left central and right central points. The yield is determined from portion of nuclei distribution which is proportional with portion of mass numbers. By using modified FTM, characteristic of particle distribution in each fission event could be formed before fission process. These characteristics could be used to make prediction about real nucleons interaction in fission process. The results of FTM calculation give information that the γ value seems as energy.

  6. Late Time Emission of Prompt Fission Gamma Rays

    CERN Document Server

    Talou, P; Stetcu, I; Lestone, J P; McKigney, E; Chadwick, M B

    2016-01-01

    The emission of prompt fission $\\gamma$ rays within a few nanoseconds to a few microseconds following the scission point is studied in the Hauser-Feshbach formalism applied to the deexcitation of primary excited fission fragments. Neutron and $\\gamma$-ray evaporations from fully accelerated fission fragments are calculated in competition at each stage of the decay, and the role of isomers in the fission products, before $\\beta$-decay, is analyzed. The time evolution of the average total $\\gamma$-ray energy, average total $\\gamma$-ray multiplicity, and fragment-specific $\\gamma$-ray spectra, is presented in the case of neutron-induced fission reactions of $^{235}$U and $^{239}$Pu, as well as spontaneous fission of $^{252}$Cf. The production of specific isomeric states is calculated and compared to available experimental data. About 7% of all prompt fission $\\gamma$ rays are predicted to be emitted between 10 nsec and 5 $\\mu$sec following fission, in the case of $^{235}$U and $^{239}$Pu $(n_{\\rm th},f)$ reactio...

  7. Theoretical analysis of the Cf-252 fission neutron spectrum

    International Nuclear Information System (INIS)

    A complex cascade evaporation model is used to analyse energy and angular distributions of Cf-252 fission neutrons for specified scission configurations. The sensitivity of the calculation with regard to the most important input data as well as certain approximations has been studied for typical fragment mass numbers. The paper includes a brief summary on the characteristics of the scission neutron component and its influence on energy spectra and angular distributions of fission neutrons. The model was also applied to calculate the distortion of the measurable Cf-252 fission neutron spectrum by the anisotropic fragment detection in time-of-flight spectrometer arrangements. (author)

  8. Evaluation of Nuclear Fission Barrier Parameters for 17 Nuclei

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    As well know that modern nuclear installations and applications have reached a high degree of sophistication. The effective safe and economical design of these technologies require detailed and reliable design calculations. The accuracy of these calculations is largely determined by the accuracy of the basic nuclear and atomic input parameters. In order to meet the needs on high energy fission cross section, fission spectra in waste disposal, transmutation, radioactive beams physics and so on, 17 nuclei fission barrier parameters were collected from the literature based on different experiments and

  9. Magnetic properties of Co-doped SnO:first-principles calculations

    Institute of Scientific and Technical Information of China (English)

    Tan Xing-Yi; Chen Chang-Le; Jin Ke-Xin; Cao Xian-Sheng; Xing Hui

    2011-01-01

    Based on density functional theory calculations, the electronic and magnetic properties of Co-doped SnO are investigated. It is found that the spin-polarized state, with a magnetic moment of about 1.0 μB per Co-dopant, is more favorable in energy than the non-spin-polarized state. Moreover, the origin of the ferromagnetism in Co-doped SnO is found to be the double exchange mechanism. Our results indicate that Co-doped SnO is a possible candidate of the p-type spintronics material.

  10. Elastic and thermodynamic properties of c-BN from first-principles calculations

    Institute of Scientific and Technical Information of China (English)

    Hao Yan-Jun; Cheng Yan; Wang Yan-Ju; Chen Xiang-Rong

    2007-01-01

    The elastic constants and thermodynamic properties of c-BN are calculated using the first-principles plane wave method with the relativistic analytic pseudopotential of the Hartwigen, Goedecker and Hutter (HGH) type in the frame of local density approximation and using the quasi-harmonic Debye model, separately. Moreover, the dependences of the normalized volume V/V0 on pressure P, as well as the bulk modulus B, the thermal expansion α, and the heat capacity CV on pressure P and temperature T are also successfully obtained.

  11. Longitudinal static optical properties of hydrogen chains: finite field extrapolations of matrix product state calculations.

    Science.gov (United States)

    Wouters, Sebastian; Limacher, Peter A; Van Neck, Dimitri; Ayers, Paul W

    2012-04-01

    We have implemented the sweep algorithm for the variational optimization of SU(2) U(1) (spin and particle number) invariant matrix product states (MPS) for general spin and particle number invariant fermionic Hamiltonians. This class includes non-relativistic quantum chemical systems within the Born-Oppenheimer approximation. High-accuracy ab initio finite field results of the longitudinal static polarizabilities and second hyperpolarizabilities of one-dimensional hydrogen chains are presented. This allows to assess the performance of other quantum chemical methods. For small basis sets, MPS calculations in the saturation regime of the optical response properties can be performed. These results are extrapolated to the thermodynamic limit. PMID:22482543

  12. Lunar surface fission power supplies: Radiation issues

    Energy Technology Data Exchange (ETDEWEB)

    Houts, M.G.; Lee, S.K.

    1994-07-01

    A lunar space fission power supply shield that uses a combination of lunar regolith and materials brought from earth may be optimal for early lunar outposts and bases. This type of shield can be designed such that the fission power supply does not have to be moved from its landing configuration, minimizing handling and required equipment on the lunar surface. Mechanisms for removing heat from the lunar regolith are built into the shield, and can be tested on earth. Regolith activation is greatly reduced compared with a shield that uses only regolith, and it is possible to keep the thermal conditions of the fission power supply close to these seen in free space. For a well designed shield, the additional mass required to be brought fro earth should be less than 1000 kg. Detailed radiation transport calculations confirm the feasibility of such a shield.

  13. Evaluation of covariance for fission neutron spectra

    Energy Technology Data Exchange (ETDEWEB)

    Kawano, Toshihiko; Nakashima, Hideki [Kyushu Univ., Fukuoka (Japan); Ohsawa, Takaaki; Shibata, Keiichi

    1999-02-01

    A covariance evaluation system for the evaluated nuclear data library JENDL-3.2 was established, and the covariance data for fission neutron spectra of {sup 233}U, {sup 235}U, {sup 238}U, {sup 239}Pu were evaluated. Two methods were employed to evaluate the covariance. One is based on the experimental data, and the other is based on a model calculation including some kinds of renormalizations. The latter technique was adopted for the covariance evaluation of the fission neutron spectra in JENDL-3.2. We performed an adjustment of the evaluated fission neutron spectrum of {sup 235}U using the spectrum averaged cross sections for the {sup 27}Al(n, p), {sup 46,47,48}Ti(n, p), {sup 54,56}Fe(n, p), {sup 58}Ni(n, p), {sup 90}Zr(n, 2n) reactions. The adjusted spectrum integrated over energy was found to be unity. (author)

  14. Optical properties of group-3 metal hexaboride nanoparticles by first-principles calculations

    Science.gov (United States)

    Yoshio, Satoshi; Maki, Koichiro; Adachi, Kenji

    2016-06-01

    LaB6 nanoparticles are widely used as solar control materials for strong near-infrared absorption and high visible transparency. In order to elucidate the origin of this unique optical property, first-principles calculations have been made for the energy-band structure and dielectric functions of RIIIB6 (RIII = Sc, Y, La, Ac). On account of the precise assessment of the energy eigenvalues of vacant states in conduction band by employing the screened exchange method, as well as to the incorporation of the Drude term, dielectric functions and various physical properties of LaB6 have been reproduced in excellent agreement with experimental values. Systematic examinations of dielectric functions and electronic structures of the trivalent metal hexaborides have clarified the origin of the visible transparency and the near-infrared plasmon absorption of RIIIB6 nanoparticles.

  15. Calculation of electrical transport properties and electron entanglement in inhomogeneous quantum wires

    Directory of Open Access Journals (Sweden)

    A A Shokri

    2013-10-01

    Full Text Available In this paper, we have investigated the spin-dependent transport properties and electron entanglement in a mesoscopic system, which consists of two semi-infinite leads (as source and drain separated by a typical quantum wire with a given potential. The properties studied include current-voltage characteristic, electrical conductivity, Fano factor and shot noise, and concurrence. The calculations are based on the transfer matrix method within the effective mass approximation. Using the Landauer formalism and transmission coefficient, the dependence of the considered quantities on type of potential well, length and width of potential well, energy of transmitted electron, temperature and the voltage have been theoretically studied. Also, the effect of the above-mentioned factors has been investigated in the nanostructure. The application of the present results may be useful in designing spintronice devices.

  16. Electronic and optical properties of new multifunctional materials via half-substituted hematite: First principles calculations

    KAUST Repository

    Yang, Hua

    2012-01-01

    Electronic structure and optical properties of α-FeMO 3 systems (M = Sc, Ti, V, Cr, Cu, Cd or In) have been investigated using first principles calculations. All of the FeMO 3 systems have a large net magnetic moment. The ground state of pure α-Fe 2O 3 is an antiferromagnetic insulator. For M = Cu or Cd, the systems are half-metallic. Strong absorption in the visible region can be observed in the Cu and Cd-doped systems. Systems with M = Sc, Ti, V, Cr or In are not half-metallic and are insulators. The strongest peaks shift toward shorter wavelengths in the absorption spectra. It is concluded that transition metal doping can modify the electronic structure and optical properties of α-FeMO 3 systems. This journal is © 2012 The Royal Society of Chemistry.

  17. AB INITIO CALCULATION OF THE ELASTIC AND OPTICAL PROPERTIES OF AL3SC COMPOUND

    Institute of Scientific and Technical Information of China (English)

    M. Song; D.H. Xiao

    2007-01-01

    The ab initio method has been performed to explore the elastic and optical properties of Al3Sccompound, based on a plane wave pseudopotential method. It can be seen that the calculatedequilibrium lattice parameter and elastic constants are in reasonable agreement with the previousexperimental data. The elastic constants satisfy the requirement for mechanical stability in the cubicstructure of the Al3Sc compound. The optical property calculations show that a strong absorptivepeak exists from 0-15eV and a relative small absorptive peak exists around 30eV. The form iscaused by the optical transitions between high s, p, and d bands, and the latter results from theoptical transitions from high s, p, and d bands to the low 2p band.

  18. ABOUT TRACK CIRCUIT CALCULATION METHOD DEPENDENT ON FERROMAGNET PROPERTIES IN CONDITIONS OF TRACTION CURRENT NOISE INFLUENCE

    Directory of Open Access Journals (Sweden)

    A. Yu. Zhuravlev

    2016-04-01

    Full Text Available Purpose. The work is intended to investigate the electromagnetic processes in impedance bond in order to improve noise immunity of track circuits (TC for safe railway operation. Methodology. To achieve this purpose the methods of scientific analysis, mathematical modelling, experimental study, a large-scale simulation were used. Findings. The work examined the interference affecting the normal performance of track circuits. To a large extent, part of track circuit damages account for failures in track circuit equipment. Track circuit equipment is connected directly to the track line susceptible to traction current interference, which causes changes in its electrical characteristics and electromagnetic properties. Normal operability, performance of the main operating modes of the track circuit is determined by previous calculation of its performance and compilation of regulatory tables. The classical method for determination of track circuit parameters was analysed. The classical calculation method assumes representation of individual sections of the electrical track circuit using the quadripole network with known coefficients, usually in the A-form. Determining the coefficients of linear element circuit creates no metrological or mathematical difficulties. However, in circuits containing nonlinear ferromagnets (FM, obtaining the coefficients on the entire induction change range in the cores is quite a difficult task because the classical methods of idling (I and short circuit (SC are not acceptable. This leads to complicated methods for determining both the module and the arguments of quadripole network coefficients. Instead of the classical method, the work proposed the method for calculating the track circuit dependent on nonlinear properties of ferromagnets. Originality. The article examines a new approach to the calculation of TC taking into account the losses in ferromagnets (FM, without determination of equivalent circuit quadripole

  19. Uncertainties analysis of fission fraction for reactor antineutrino experiments using DRAGON

    CERN Document Server

    Ma, X B; Chen, Y X; Zhong, W L; An, F P

    2014-01-01

    Rising interest in nuclear reactors as a source of antineutrinos for experiments motivates validated, fast, and accessible simulation to predict reactor rates. First, DRAGON was developed to calculate the fission rates of the four most important isotopes in fissions,235U,238U,239Pu and141Pu, and it was validated for PWRs using the Takahama benchmark. The fission fraction calculation function was validated through comparing our calculation results with MIT's results. we calculate the fission fraction of the Daya Bay reactor core, and compare its with those calculated by the commercial reactor simulation program SCIENCE, which is used by the Daya Bay nuclear power plant, and the results was consist with each other. The uncertainty of the antineutrino flux by the fission fraction was studied, and the uncertainty of the antineutrino flux by the fission fraction simulation is 0.6% per core for Daya Bay antineutrino experiment.

  20. Fission waves can oscillate

    CERN Document Server

    Osborne, Andrew G

    2016-01-01

    Under the right conditions, self sustaining fission waves can form in fertile nuclear materials. These waves result from the transport and absorption of neutrons and the resulting production of fissile isotopes. When these fission, additional neutrons are produced and the chain reaction propagates until it is poisoned by the buildup of fission products. It is typically assumed that fission waves are soliton-like and self stabilizing. However, we show that in uranium, coupling of the neutron field to the 239U->239Np->239Pu decay chain can lead to a Hopf bifurcation. The fission reaction then ramps up and down, along with the wave velocity. The critical driver for the instability is a delay, caused by the half-life of 239U, between the time evolution of the neutron field and the production of 239Pu. This allows the 239Pu to accumulate and burn out in a self limiting oscillation that is characteristic of a Hopf bifurcation. Time dependent results are obtained using a numerical implementation of a reduced order r...

  1. The Oklo natural reactor: Cumulative fission yields and retentivity of the symmetric mass region fission products

    Science.gov (United States)

    De Laeter, J. R.; Rosman, K. J. R.; Smith, C. L.

    1980-10-01

    Solid source mass spectrometry has been used to determine the relative cumulative fission yields of five elements in three samples of uranium ore from reactor zones in the Oklo mine site. Eighteen fission chains covering the mass range from 105 ≤ A ≤ 130 have been measured for Pd, Ag, Cd, Sn and Te. These measurements have enabled a number of nuclear parameters to be calculated including the relative proportions of 235U, 238U and 239Pu involved in the fission process. The concentration of the five elements in the Oklo samples have also been measured using the stable isotope dilution technique. These values have then been compared to the estimates of the amount of these elements produced by fission under the conditions that are appropriate to the three samples. This procedure enables the retentivity of the elements in the reactor zones to be evaluated. Our work confirms the fact that Pd and Te are retained almost in their entirety in the samples, whereas the other three elements have been partially lost from the reactor site. Almost all the Cd fission products have been lost, and more than 50% of the Ag and Sn fission-produced material has been removed.

  2. Elastic Properties of Tricalcium Aluminate from High-Pressure Experiments and First-Principles Calculations

    KAUST Repository

    Moon, Juhyuk

    2012-06-04

    The structure and elasticity of tricalcium aluminate (C 3A) have been experimentally and theoretically studied. From high-pressure X-ray diffraction experiments, the bulk modulus of 102(6) and 110(3) GPa were obtained by fitting second- and third-order finite strain equation of state, respectively. First-principles calculations with a generalized gradient approximation gave an isotropic bulk modulus of 102.1 GPa and an isothermal bulk modulus of 106.0 GPa. The static calculations using the exchange-correlation functional show an excellent agreement with the experimental measurements. Based on the agreement, accurate elastic constants and other elastic moduli were computed. The slight difference of behavior at high pressure can be explained by the infiltration of pressure-transmitting silicone oil into structural holes in C 3A. The computed elastic and mechanical properties will be useful in understanding structural and mechanical properties of cementitious materials, particularly with the increasing interest in the advanced applications at the nanoscale. © 2012 The American Ceramic Society.

  3. Clusters in true ternary fission in the 252Cf (Sf) reaction

    International Nuclear Information System (INIS)

    In the paper effect of the formation of clusters on production of the true ternary fission at simultaneous fission of 2'52Cf is investigated. Unlike conventional ternary fission with the emission of the alpha particle and binary fission, in true ternary fission reaction products are observed with the comparable masses and charges. By studying the potential energy surface calculated for the ternary system before splitting, charge and mass distributions of the nascent products at the spontaneous fission of 252Cf are estimated. Probabilities of the true ternary fission products will be greater where the potential energy surface has minima deeper. Results showed that the products of true ternary fission with magical numbers 20, 28, 50 and 82 for protons and neutrons are formed with a high probability. (authors)

  4. The concept of vibrational resonances associated with the secondary and tertiary wells of a multi-humped fission barrier

    International Nuclear Information System (INIS)

    Large-scale structures in the fission cross sections of the lower-charge actinides are commonly interpreted as pure vibrational (transmission) resonances associated with a well in the fission barrier. This well is often hypothesised to be a tertiary well, the secondary well of a double-humped barrier being too deep (according to most theoretical models) to allow undampled vibrational modes at the excitation energies involved. The present paper considers the possible width and strength ratios of low-lying states associated with secondary and tertiary wells, investigating the deviation, due to coupling of single-particle and vibrational motions, of these properties from the simple expectations of a simple transmission model; this deviation is found to be considerable. Comparison of the calculated resonance properties with experimental data is made; this slightly favours the tertiary well hypothesis. Overall, the results indicate that more detailed fission cross section and angular distribution measurements in conjunction with more realistic model calculations of the type outlined in this paper could help bring a definitive answer to the problem of the structure of the light actinide fission barriers. (author)

  5. New crystal structure and physical properties of TcB from first-principles calculations

    Science.gov (United States)

    Zhang, Gang-Tai; Bai, Ting-Ting; Yan, Hai-Yan; Zhao, Ya-Ru

    2015-10-01

    By combining first-principles calculations with the particle swarm optimization algorithm, we predicted a hexagonal structure for TcB, which is energetically more favorable than the previously reported WC-type and Cmcm structures. The new phase is mechanically and dynamically stable, as confirmed by its phonon and elastic constants calculations. The calculated mechanical properties show that it is an ultra-incompressible and hard material. Meanwhile, the elastic anisotropy is investigated by the shear anisotropic factors and ratio of the directional bulk modulus. Density of states analysis reveals that the strong covalent bonding between Tc and B atoms plays a leading role in forming a hard material. Additionally, the compressibility, bulk modulus, Debye temperature, Grüneisen parameter, specific heat, and thermal expansion coefficient of TcB are also successfully obtained by using the quasi-harmonic Debye model. Project supported by the Science Foundation of Baoji University of Arts and Sciences of China (Grant No. ZK11061) and the Natural Science Foundation of the Education Committee of Shaanxi Province, China (Grant Nos. 2013JK0637, 2013JK0638, and 2014JK1044).

  6. Theoretical calculations on structural and electronic properties of BGaAsBi alloys

    Science.gov (United States)

    Aslan, Metin; Yalcin, Battal G.; Ustundag, Mehmet; Bagci, Sadik

    2015-11-01

    The structural and electronic properties of cubic B x Ga1- x As1- y Bi y alloys with bismuth (Bi) concentration of 0.0625, 0.125, 0.1875 and 0.25 are studied with various boron (B) compositions by means of density functional theory (DFT) within the Wu-Cohen (WC) exchange correlation potential based on generalized gradient approximation (GGA). For all studied alloy structures, we have implemented geometric optimization before the volume optimization calculations. The obtained equilibrium lattice constants and band gap of studied quaternary alloys are investigated for the first time in literature. While the lattice constant behavior changes linearly with boron concentration, increasing small amount of bismuth concentration alter the lattice constant nonlinearly. The present calculation shows that the band gap decreases with increasing bismuth concentration and direct band gap semiconductor alloy became an indirect band gap with increasing boron concentration. From the band offset calculation we have shown that increasing B and Bi concentration in host GaAs reduced the valance band offset in a heterostructure formed by GaAs and studied alloys.

  7. Thermoelectric properties of AgSbTe₂ from first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Rezaei, Nafiseh; Akbarzadeh, Hadi [Department of Physics, Isfahan University of Technology, 84156-83111 Isfahan (Iran, Islamic Republic of); Hashemifar, S. Javad, E-mail: hashemifar@cc.iut.ac.ir [Department of Physics, Isfahan University of Technology, 84156-83111 Isfahan (Iran, Islamic Republic of); Nanotechnology and Advanced Materials Institute, Isfahan University of Technology, 84156-83111 Isfahan (Iran, Islamic Republic of)

    2014-09-14

    The structural, electronic, and transport properties of AgSbTe₂ are studied by using full-relativistic first-principles electronic structure calculation and semiclassical description of transport parameters. The results indicate that, within various exchange-correlation functionals, the cubic Fd3⁻m and trigonal R3⁻m structures of AgSbTe₂ are more stable than two other considered structures. The computed Seebeck coefficients at different values of the band gap and carrier concentration are accurately compared with the available experimental data to speculate a band gap of about 0.1–0.35 eV for AgSbTe₂ compound, in agreement with our calculated electronic structure within the hybrid HSE (Heyd-Scuseria-Ernzerhof) functional. By calculating the semiclassical Seebeck coefficient, electrical conductivity, and electronic part of thermal conductivity, we present the theoretical upper limit of the thermoelectric figure of merit of AgSbTe₂ as a function of temperature and carrier concentration.

  8. Properties Of Light Mesons Calculated In A Relativistic Random-phase Approximation

    CERN Document Server

    Wang, H

    2004-01-01

    In this work we report upon a large number of calculations made using a generalized Nambu - Jona- Lasinio (NJL) model that has been extended to include a covariant model of confinement. We discuss the properties of light mesons calculated in a covariant random-phase approximation (RPA). We describe the a0, f0, π, K, η, and η′ mesons and their radial excitations. For the pseudoscalar mesons we include pseudoscalar-axial-vector coupling and report upon calculations of meson decay constants for all the meson states that we consider. In the case of the scalar mesons, the identification of the experimentally observed states with the states of our model is made complex due to the presence of “dynamically-generated” states such as the f 0(400–1200) and the κ(700–900). In this work we provide a precise definition of “intrinsic” and “dynamically- generated” states and present our suggestions for ...

  9. Ab-initio Calculations of Electronic Properties of Calcium Fluoride (CaF2)

    Science.gov (United States)

    Bohara, Bir; Franklin, Lashounda; Malozovsky, Yuriy; Bagayoko, Diola

    We have performed first principle, local density approximation (LDA) calculations of electronic and related properties of cubic calcium fluorite (CaF2) . Our non-relativistic computations employed the Ceperley and Alder LDA potential and the linear combination of atomic orbitals (LCAO) formalism. The implementation of the LCAO formalism followed the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). We discuss the electronic energy bands, including the large band gap, total and partial density of states, electron and hole effective masses, and the bulk modulus. Our calculated, indirect (X- Γ) band gap is 12.98 eV; it is 1 eV above an experimental value of 11.8 eV. The calculated bulk modulus (82.89 GPA) is excellent agreement with the experimental result of 82.0 +/-0.7. Our predicted equilibrium lattice constant is 5.42Å. Acknowledgments: This work is funded in part by the National Science Foundation (NSF) and the Louisiana Board of Regents, through LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR], and NSF HRD-1002541, the US Department of Energy, National, Nuclear Security Administration (NNSA) (Award No. DE-NA-0002630), LaSPACE, and LONI-SUBR.

  10. Electronic and optical properties of titanium nitride bulk and surfaces from first principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Mehmood, Faisal [Air Force Research Laboratory, Materials and Manufacturing Directorate, Wright-Patterson Air Force Base, Ohio 45433 (United States); General Dynamics Information Technology, Inc., Dayton, Ohio 45433 (United States); Pachter, Ruth, E-mail: ruth.pachter@us.af.mil; Murphy, Neil R.; Johnson, Walter E. [Air Force Research Laboratory, Materials and Manufacturing Directorate, Wright-Patterson Air Force Base, Ohio 45433 (United States)

    2015-11-21

    Prediction of the frequency-dependent dielectric function of thin films poses computational challenges, and at the same time experimental characterization by spectroscopic ellipsometry remains difficult to interpret because of changes in stoichiometry and surface morphology, temperature, thickness of the film, or substrate. In this work, we report calculations for titanium nitride (TiN), a promising material for plasmonic applications because of less loss and other practical advantages compared to noble metals. We investigated structural, electronic, and optical properties of stoichiometric bulk TiN, as well as of the TiN(100), TiN(110), and TiN(111) outermost surfaces. Density functional theory (DFT) and many-body GW methods (Green's (G) function-based approximation with screened Coulomb interaction (W)) were used, ranging from G{sub 0}W{sub 0}, GW{sub 0} to partially self-consistent sc-GW{sub 0}, as well as the GW-BSE (Bethe-Salpeter equation) and time-dependent DFT (TDDFT) methods for prediction of the optical properties. Structural parameters and the band structure for bulk TiN were shown to be consistent with previous work. Calculated dielectric functions, plasma frequencies, reflectivity, and the electron energy loss spectrum demonstrated consistency with experiment at the GW{sub 0}-BSE level. Deviations from experimental data are expected due to varying experimental conditions. Comparison of our results to spectroscopic ellipsometry data for realistic nanostructures has shown that although TDDFT may provide a computationally feasible level of theory in evaluation of the dielectric function, application is subject to validation with GW-BSE calculations.

  11. Structural and electronic properties of cerium from LDA+U calculations

    Directory of Open Access Journals (Sweden)

    F. Kheradmand

    2008-12-01

    Full Text Available  In this work structural, electronic and magnetic properties of alpha and gamma phases of cerium crystal have been calculated by means of the LDA and LDA+U methods. The equilibrium volume and magnetic moment obtained from the GGA approximation in agreement with the experiment are equal to 27.64 Å3 and 0.00018 µB, respectively. This agreement shows that the 4f electrons in alpha phase are itinerant due to the use of the GGA, where no strong correlations have been yet thaken into account. We have observed that even after applying the GGA+U method with U = 6.1 eV, the density of states of f orbital remains still at Fermi surface. Therefore, in complete accord with the experiment, our results show that the 4f electrons in the alpha phase are not localized. This is the case where the LDA and the GGA approximations could not describe the gamma phase properly. Indeed, physical properties of the gamma phase is consistent with the experiment and could only be reproduced after applying LDA+U method with U = 4.4 eV. In this way, the value of equilibrium volume and magnetic moment calculated for the gamma phase were found to be 34.33 Å3 and 1.15 µB, respectively. After including correlations among 4f electrons the γ-Ce DOS is positioned at its more reasonable place lower than Fermi level compared with the DOS obtained from GGA calculations. Our results, then, show that the 4f electrons in the gamma phase, as opposed to the alpha phase, are localized which is indicative of the fact that gamma cerium is a strongly correlated system. The volume of 11 kbar has been obtained for the pressure of the alpha-gamma phase transition .

  12. Current position on fission product behavior

    International Nuclear Information System (INIS)

    The following phenomena are treated and modeled: fission product release from fuel, both in-vessel and ex-vessel; fission product deposition in the primary system, fission product deposition in the containment, and fission product revolatization

  13. distribution of Release Fission Products Through the Nuclear Reactor Site

    International Nuclear Information System (INIS)

    Through the operation of nuclear reactors, radioactive fission products could be release to the environment as a result of severe accidents e.g. Chernobyl accident. Estimation of the atmospheric dispersion, distribution and transport of the radioactive fission products is essential to assessment of the risk to the public from such accidents. In this work, the polluted plume is treated as a matrix of isolated particles.These particles are the fission product isotopes, which compose the radioactive plume.The fission products were classified depending on its half live into three category, long-lived, medium lived and small half-life.The normalized concentrations of the fission product isotopes in the radioactive plume were calculated.The travel time (the time elapsed from the released instant till the deposited time) of each fission products was calculated. The area around the nuclear reactor stack was divided into different zones, started from the reactor stack position until 5 km.The deposited radioactive fission products in each zone was estimated.The calculations were done using the spherical Gaussian plume model

  14. Electronic structures, mechanical and thermodynamic properties of cubic alkaline-earth hexaborides from first principles calculations

    International Nuclear Information System (INIS)

    Highlights: • The band gaps for CaB6, SrB6 and BaB6 depend sensitively on the values of lattice constant a and positional parameter z. • The order in elastic anisotropy is CaB6 > SrB6 > BaB6. • There are LO/TO splitting lines in the range of 5–10 THz at G point. - Abstract: The electronic structures, mechanical and thermodynamic properties of alkaline-earth hexaborides MB6 (M = Ca, Sr or Ba) are calculated from first principles using density functional theory combined with the quasi-harmonic approximation. These three alkaline-earth hexaborides are semiconductors with a slightly increased trend for their band gaps as M orders from Ca to Ba. Their band gaps depend sensitively on the values of lattice constant a and internal parameter z. The polycrystalline values of the elastic constants and bulk, shear and Young’s moduli are consistent with those determined experimentally. All alkaline-earth hexaborides have strongly anisotropic elastic properties in the order of CaB6 > SrB6 > BaB6. By using the phonon calculations, the thermodynamic properties are investigated. The obtained phonon dispersion relations for CaB6, SrB6, and BaB6 show similar features and there are LO/TO splitting lines in the range of 5–10 THz. Finally, the thermal conductivities of CaB6, SrB6 and BaB6 are evaluated via Clarke’s model and Cahill’s model

  15. Applications of Event-by-Event Fission Modeling with FREYA

    Directory of Open Access Journals (Sweden)

    Vogt R.

    2012-02-01

    Full Text Available The recently developed code FREYA (Fission Reaction Event Yield Algorithm generates large samples of complete fission events, consisting of two receding product nuclei as well as a number of neutrons and photons, all with complete kinematic information. Thus it is possible to calculate arbitrary correlation observables whose behavior may provide unique insight into the fission process. We first discuss the present status of FREYA, which has now been extended to include spontaneous fission. Concentrating on 239Pu(nth,f, 240Pu(sf and 252Cf(sf, we discuss the neutron multiplicity correlations, the dependence of the neutron energy spectrum on the neutron multiplicity, and the relationship between the fragment kinetic energy and the number of neutrons and their energies. We also suggest novel fission observables that could be measured with modern detectors.

  16. Fission gas measuring technology

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Hyung Kwon; Kim, Eun Ka; Hwang, Yong Hwa; Lee, Eun Pyo; Chun, Yong Bum; Seo, Ki Seog; Park, Dea Gyu; Chu, Yong Sun; Ahn, Sang Bok

    1998-02-01

    Safety and economy of nuclear plant are greatly affected by the integrity of nuclear fuels during irradiation reactor core. A series of post-irradiation examination (PIE) including non-destructive and destructive test is to be conducted to evaluate and characterize the nuclear performance. In this report, a principle of the examination equipment to measure and analyse fission gases existing nuclear fuels were described and features of the component and device consisting the fission gas measuring equipment are investigated. (author). 4 refs., 2 tabs., 6 figs.

  17. Rapid calculation of hydrodynamic and transport properties in concentrated solutions of colloidal particles and macromolecules

    Science.gov (United States)

    Swan, James W.; Wang, Gang

    2016-01-01

    A new method for calculating the resistance tensors of arbitrarily shaped particles and the translational and rotational self-diffusivity in suspensions of such particles is developed. This approach can be harnessed to efficiently and accurately predict the hydrodynamic and transport properties of large macromolecules such as antibodies in solution. Particles are modeled as a rigid composite of spherical beads, and the continuum equations for low Reynolds number fluid mechanics are used to calculate the drag on the composite or its diffusivity in a solution of other composites. The hydrodynamic calculations are driven by a graphics processing unit (GPU) implementation of the particle-mesh-Ewald technique which offers log-linear scaling with respect to the complexity of the composite-bead particles modeled as well as high speed execution leveraging the hyper-parallelization of the GPU. Matrix-free expressions for the hydrodynamic resistance and translational and rotational diffusivity of composite bead particles are developed, which exhibit substantial improvements in computational complexity over existing approaches. The effectiveness of these methods is demonstrated through a series of calculations for composite-bead particles having a spherical geometry, and the results are compared to exact solutions for spheres. Included in the supplementary material is an implementation of the proposed algorithm which functions as a plug-in for the GPU molecular dynamics suite HOOMD-blue (http://codeblue.umich.edu/hoomd-blue) [J. A. Anderson, C. D. Lorenz, and A. Travesset, "General purpose molecular dynamics simulations fully implemented on graphics processing units," J. Comput. Phys. 227(10), 5342-5359 (2008) and Glaser et al., "Strong scaling of general-purpose molecular dynamics simulations on GPUs," Comput. Phys. Commun. 192, 97-107 (2015)].

  18. Stability of superheavy elements around Z=120 probed by the study of their fission time obtained by the crystal blocking method; Stabilite d'elements superlourds au voisinage de Z=120 testee par l'etude de leurs temps de fission deduits par la methode du blocage cristallin

    Energy Technology Data Exchange (ETDEWEB)

    Laget, M

    2007-10-15

    While the existence of an island of stability beyond Z=110 is theoretically acquired, the location of this island ranges from Z=114 to Z=126 depending on models. In this work, the stability of super-heavy nuclei is probed through the study of their fission time. The chosen experimental method, the crystal blocking method, is sensitive to the presence of possible long time components in the fission time distribution which indicates a fission mechanism occurring after the formation of a compound nucleus. The blocking dips were therefore constituted for the various products of the reaction U{sup 238} + Ni (6.6 MeV/A) {yields} 120, the experimental set-up allowing us to clearly identify and select the reaction mechanisms. The comparison of the blocking dip constituted for quasi-elastic scattering events with the one obtained for the fission fragments of a Z=120, combined with the study of kinematical properties of these fission fragments, give evidences of the existence of very long fission times (> 10{sup -18} s) only compatible with a fusion-fission mechanism implying a non vanishing fission barrier height for Z=120. The second part outlines microscopic calculations of fission barrier heights, carried out in the framework of the finite temperature of the Hartree-Fock-Bogoliubov (HFB) theory. Because of the progressive vanishing of the pairing correlation with T, which happens differently at the ground state and at the top of the barrier, B{sub f} first grows until T {approx_equal} 0.8 MeV before dropping with T owing to shell-effects damping with temperature. (author)

  19. Electronic and Mechanical Properties of Tetragonal Nb2Al Under High Pressure: First-Principles Calculations

    Science.gov (United States)

    Jiao, Zhen; Liu, Qi-Jun; Liu, Fu-Sheng; Wang, Wen-Peng; Wang, Yi-Gao; Li, Yong; Liu, Zheng-Tang

    2016-04-01

    We have investigated the structure, density of states, mechanical stability, elastic properties, and Debye temperature of tetragonal Nb2Al under high pressure using the generalized gradient approximation WC (GGA-WC) functional within density functional theory (DFT). Our obtained lattice constants were in good agreement with the reported experimental and theoretical data at zero pressure. The volume decreased with the increasing pressure. The effects of pressure on the electronic properties have been discussed. The elastic constants under pressure have been calculated, which all satisfied the stability criterion, meaning that tetragonal Nb2Al was mechanical stability from 0 to 100 GPa. Then, the mechanical properties including bulk modulus B, shear modulus G, Young's modulus E, G/B, and Poisson's ratio ν under pressure were determined using the Voigt-Reuss-Hill method. The G/B value suggested that tetragonal Nb2Al exhibited ductile behavior under pressure. Poisson's ratio indicated that the interatomic forces in tetragonal Nb2Al were mainly central forces. Finally, the transverse, longitudinal, and average sound velocities and Debye temperature of tetragonal Nb2Al under pressure have been estimated.

  20. Thermophysical properties of antiferromagnetic semiconductor UO2 using LDA+U and GGA+U calculations

    International Nuclear Information System (INIS)

    The strong correlation of U-5f electrons in uranium dioxide significantly affects its many physical and chemical properties. Conventional exchange correlation schemes such as the local density approximation (LDA) and the generalized gradient approximation (GGA) fail to perform an accurate treatment of the strong onsite Coulomb repulsion of the U-5f electrons. These potentials consequently predict inaccurate physical properties. A promising way to describe the electronic structure of the strongly correlated systems is to add an extra onsite Coulomb repulsion term (U) in the LDA/GGA approaches. This is known as LDA+U/GGA+U approach, where U is the Hubbard U parameter. The correct value of U is determined by varying its value and comparing the results with the available experimental results such as density of states, band gap and lattice parameter. In this paper, we report on the use of the full potential linearized plane wave (FPLAPW) method with quasi harmonic Debye model, for calculating the thermophysical properties of UO2

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

    Science.gov (United States)

    Ansari, Reza; Ajori, Shahram; Malakpour, Sina

    2016-04-01

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

  2. Charged particle-induced nuclear fission reactions – Progress and prospects

    Indian Academy of Sciences (India)

    S Kailas; K Mahata

    2014-12-01

    The nuclear fission phenomenon continues to be an enigma, even after nearly 75 years of its discovery. Considerable progress has been made towards understanding the fission process. Both light projectiles and heavy ions have been employed to investigate nuclear fission. An extensive database of the properties of fissionable nuclei has been generated. The theoretical developments to describe the fission phenomenon have kept pace with the progress in the corresponding experimental measurements. As the fission process initiated by the neutrons has been well documented, the present article will be restricted to charged particle-induced fission reactions. The progress made in recent years and the prospects in the area of nuclear fission research will be the focus of this review.

  3. Fission dynamics of hot nuclei

    Indian Academy of Sciences (India)

    Santanu Pal; Jhilam Sadhukhan

    2014-04-01

    Experimental evidence accumulated during the last two decades indicates that the fission of excited heavy nuclei involves a dissipative dynamical process. We shall briefly review the relevant dynamical model, namely the Langevin equations for fission. Statistical model predictions using the Kramers’ fission width will also be discussed.

  4. Discoveries of isotopes by fission

    Indian Academy of Sciences (India)

    M Thoennessen

    2015-09-01

    Of the about 3000 isotopes presently known, about 20% have been discovered in fission. The history of fission as it relates to the discovery of isotopes as well as the various reaction mechanisms leading to isotope discoveries involving fission are presented.

  5. Dynamical properties measurements for asteroid, comet and meteorite material applicable to impact modeling and mitigation calculations

    Energy Technology Data Exchange (ETDEWEB)

    Furnish, M.D.; Boslough, M.B. [Sandia National Labs., Albuquerque, NM (United States); Gray, G.T. III [Los Alamos National Lab., NM (United States); Remo, J.L. [Quantametrics, Inc., St. James, NY (United States)

    1994-07-01

    We describe methods for measuring dynamical properties for two material categories of interest in understanding large-scale extraterrestrial impacts: iron-nickel and underdense materials (e.g. snow). Particular material properties measured by the present methods include Hugoniot release paths and constitutive properties (stress vs. strain). The iron-nickel materials lend themselves well to conventional shock and quasi-static experiments. As examples, a suite of experiments is described including six impact tests (wave profile compression/release) over the stress range 2--20 GPa, metallography, quasi-static and split Hopkinson pressure bar (SHPB) mechanical testing, and ultrasonic mapping and sound velocity measurements. Temperature sensitivity of the dynamic behavior was measured at high and low strain rates. Among the iron-nickel materials tested, an octahedrite was found to have behavior close to that of Armco iron under shock and quasi-static conditions, while an ataxite exhibited a significantly larger quasi-static yield strength than did the octahedrite or a hexahedrite. The underdense materials pose three primary experimental difficulties. First, the samples are friable; they can melt or sublimate during storage, preparation and testing. Second, they are brittle and crushable; they cannot withstand such treatment as traditional machining or launch in a gun system. Third, with increasing porosity the calculated Hugoniot density becomes rapidly more sensitive to errors in wave time-of-arrival measurements. Carefully chosen simulants eliminate preservation (friability) difficulties, but the other difficulties remain. A family of 36 impact tests was conducted on snow and snow simulants at Sandia, yielding reliable Hugoniot and reshock states, but limited release property information. Other methods for characterizing these materials are discussed.

  6. ISOLDE experiment explores new territory in nuclear fission

    CERN Multimedia

    CERN Bulletin

    2011-01-01

    An international collaboration led by the University of Leuven, Belgium, exploiting ISOLDE’s radioactive beams, has recently discovered an unexpected new type of asymmetric nuclear fission, which challenges current theories. The surprising result opens the way for new nuclear structure models and further theories to elucidate the question.   Resonance Ionization Laser Ion Source (RILIS) in action at ISOLDE. RILIS was instrumental in providing the pure beam necessary for the successful nuclear fission experiment. In nuclear fission, the nucleus splits into two fragments (daughter nuclei), releasing a huge amount of energy. Nuclear fission is exploited in power plants to produce energy. From the fundamental research point of view, fission is not yet fully understood decades after its discovery and its properties can still surprise nuclear physicists. The way the process occurs can tell us a lot about the internal structure of the nucleus and the interactions taking place inside the com...

  7. Transport and optical properties of warm dense aluminum in the two-temperature regime: Ab initio calculation and semiempirical approximation

    OpenAIRE

    Knyazev, D. V.; Levashov, P. R.

    2014-01-01

    This work is devoted to the investigation of transport and optical properties of liquid aluminum in the two-temperature case. At first optical properties, static electrical and thermal conductivities were obtained in the \\textit{ab initio} calculation. The \\textit{ab initio} calculation is based on the quantum molecular dynamics, density functional theory and the Kubo-Greenwood formula. The semiempirical approximation was constructed based on the results of the \\textit{ab initio} caculation. ...

  8. Shielding property of bismuth glass based on MCNP 5 and WINXCOM simulated calculation

    International Nuclear Information System (INIS)

    Background: Currently, lead glass is widely used as observation window, while lead is toxic heavy metal. Purpose: Non-toxic materials and their shielding effects are researched in order to find a new material to replace lead containing material. Methods: The mass attenuation coefficients of bismuth silicate glass were investigated with gamma-ray's energy at 0.662 MeV, 1.17 MeV and 1.33 MeV, respectively, by MCNP 5 (Monte Carlo) and WINXCOM program, and compared with those of the lead glass. Results: With attenuation factor K, shielding and mechanical properties taken into consideration bismuth glass containing 50% bismuth oxide might be selected as the right material. Dose rate distributions of water phantom were calculated with 2-cm and 10-cm thick glass, respectively, irradiated by 137Cs and 60Co in turn. Conclusion: Results show that the bismuth glass may replace lead glass for radiation shielding with appropriate energy. (authors)

  9. Relationship between calculated NMR data and intermolecular hydrogen bond properties in X-pyridine...HF

    Energy Technology Data Exchange (ETDEWEB)

    Ebrahimi, Ali [Department of Chemistry, University of Sistan and Baluchestan, P.O. Box 98135-674, Zahedan (Iran, Islamic Republic of)], E-mail: Ebrahimi@hamoon.usb.ac.ir; Habibi, Mostafa; Masoodi, Hamid Reza; Gholipour, Ali Reza [Department of Chemistry, University of Sistan and Baluchestan, P.O. Box 98135-674, Zahedan (Iran, Islamic Republic of)

    2009-01-07

    The effect of different substituents in para and metapositions on the NMR data of X-pyridine...HF complex has been studied at B3LYP/6-311++G(d,p) level of theory. The relationship between NMR data and electron donation of substituents has been investigated. The results of topological properties of electron charge density calculated using atoms in molecules (AIM) analysis can be used to predict some NMR data. The magnetism-based indices, nucleus independent chemical shift NICS(1) and its z component NICS(1){sub ZZ}, were used to investigate the ring aromaticity changes on complexation. A linear correlation between Hammett coefficients and some NMR data could be found with a good correlation coefficient.

  10. The structural and electronic properties of amorphous HgCdTe from first-principles calculations

    International Nuclear Information System (INIS)

    Amorphous mercury cadmium telluride (a-MCT) model structures, with x being 0.125 and 0.25, are obtained from first-principles calculations. We generate initial structures by computation alchemy method. It is found that most atoms in the network of amorphous structures tend to be fourfold and form tetrahedral structures, implying that the chemical ordered continuous random network with some coordination defects is the ideal structure for a-MCT. The electronic structure is also concerned. The gap is found to be 0.30 and 0.26 eV for a-Hg0.875Cd0.125Te and a-Hg0.75Cd0.25Te model structures, independent of the composition. By comparing with the properties of crystalline MCT with the same composition, we observe a blue-shift of energy band gap. The localization of tail states and its atomic origin are also discussed. (paper)

  11. Synthesis, characterization and DFT calculations of electronic and optical properties of CaMoO4

    Science.gov (United States)

    Bouzidi, Chaker; Horchani-Naifer, Karima; Khadraoui, Zied; Elhouichet, Habib; Ferid, Mokhtar

    2016-09-01

    The electronic and optical properties of calcium molybdate (CaMoO4) have been determined by X-ray diffraction, spectroscopic measurements and calculations of energy-band structures, density of states, and optical response functions by density functional theory. The chemical bonding analysis indicates that Mo-O bonds exhibit more covalent character than the Ca-O bond. The linear photon-energy-dependent dielectric functions, conductivity, refractive index, reflectivity and extinction coefficients were investigated and analyzed. The results are in agreement with previous theoretical works and the experimental data. Reflectivity spectra revealed that the CaMoO4 promises as good coating materials in the energy region of 9.3-11.6 eV with reflectivity larger than 75%.

  12. Anti-cancer properties of green Tea Probed viaquantum mechanics calculations

    Directory of Open Access Journals (Sweden)

    Azin Chitsazan

    2015-03-01

    Full Text Available 10.13005/ojc/310147Tea, from the plant camellia sinensis, is consumed in different parts of the world as green, black or oolong tea. Among all of these, however, the most significant effects on human health have been observed with the consumption of green tea. Green tea contains polyphenols, which include flavanols, flavandiols, flavonoids, and phenolic acids. Most of the green tea polyphenols (GTPs are flavonols, commonly known as catechins. There are four kinds of catechins mainly find in green tea: epicatechin, epigallocatechin, epicatechin-3-gallate, and EGCG. Green tea catechins have demonstrated significant antioxidant, anticarcinogenic, anti-inflammatory, thermogenic, probiotic, and antimicrobial properties in numerous human, animal, and in vitro studies. In the present study, four type catechins of green tea were studied. For each catechin ab initio method was employed for calculations and related parameters were computed.

  13. Dynamical simulation of neutron-induced fission of uranium isotopes using four-dimensional Langevin equations

    Science.gov (United States)

    Pahlavani, M. R.; Mirfathi, S. M.

    2016-04-01

    Four-dimensional Langevin equations have been suggested for the dynamical simulation of neutron-induced fission at low and medium excitation energies. The mass distribution of the fission fragments, the neutron multiplicity, and the fission cross section for the thermal and fast neutron-induced fission of 233U, 235U, and 238U is studied by considering energy dissipation of the compound nucleus through the fission using four-dimensional Langevin equations combined with a Monte Carlo simulation approach. The calculated results using this approach indicate reasonable agreement with available experimental data.

  14. Microscopic modeling of mass and charge distributions in the spontaneous fission of 240Pu

    Science.gov (United States)

    Sadhukhan, Jhilam; Nazarewicz, Witold; Schunck, Nicolas

    2016-01-01

    We propose a methodology to calculate microscopically the mass and charge distributions of spontaneous fission yields. We combine the multidimensional minimization of collective action for fission with stochastic Langevin dynamics to track the relevant fission paths from the ground-state configuration up to scission. The nuclear potential energy and collective inertia governing the tunneling motion are obtained with nuclear density functional theory in the collective space of shape deformations and pairing. We obtain a quantitative agreement with experimental data and find that both the charge and mass distributions in the spontaneous fission of 240Pu are sensitive both to the dissipation in collective motion and to adiabatic fission characteristics.

  15. First-principles calculation of mechanical properties of Si <001> nanowires and comparison to nanomechanical theory

    Energy Technology Data Exchange (ETDEWEB)

    Lee, B; Rudd, R E

    2006-10-19

    We report the results of first-principles density functional theory calculations of the Young's modulus and other mechanical properties of hydrogen-passivated Si {l_angle}001{r_angle} nanowires. The nanowires are taken to have predominantly {l_brace}100{r_brace}surfaces, with small {l_brace}110{r_brace} facets according to the Wulff shape. The Young's modulus, the equilibrium length and the constrained residual stress of a series of prismatic beams of differing sizes are found to have size dependences that scale like the surface area to volume ratio for all but the smallest beam. The results are compared with a continuum model and the results of classical atomistic calculations based on an empirical potential. We attribute the size dependence to specific physical structures and interactions. In particular, the hydrogen interactions on the surface and the charge density variations within the beam are quantified and used both to parameterize the continuum model and to account for the discrepancies between the two models and the first-principles results.

  16. Accurate gap levels and their role in the reliability of other calculated defect properties

    Energy Technology Data Exchange (ETDEWEB)

    Deak, Peter; Aradi, Balint; Frauenheim, Thomas [Bremen Center for Computational Materials Science, Universitaet Bremen, POB 330440, 28334 Bremen (Germany); Gali, Adam [Department Atomic Physics, Budapest University of Technology and Economics, 1521 Budapest (Hungary)

    2011-04-15

    The functionality of semiconductors and insulators depends mainly on defects which modify the electronic, optical, and magnetic spectra through their gap levels. Accurate calculation of the latter is not only important for the experimental identification of the defect, but influences also the accuracy of other calculated defect properties, and is the most difficult challenge for defect theory. The electron self-interaction error in the standard implementations of ab initio density functional theory causes a severe underestimation of the band gap, leading to a corresponding uncertainty in the defect level positions in it. This is a widely known problem which is usually dealt with by a posteriori corrections. A wide range of corrections schemes are used, ranging from ad hoc scaling or shifting, through procedures of limited validity (like the scissor operator or various alignment schemes), to more rigorous quasiparticle corrections based on many-body perturbation theory. We will demonstrate in this paper that consequences of the gap error must to be taken into account in the total energy, and simply correcting the band energy with the gap level shifts is of limited applicability. Therefore, the self-consistent determination of the total energy, free of the gap-error, is preferred. We will show that semi-empirical screened hybrid functionals can successfully be used for this purpose. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  17. Structural determination and physical properties of 4d transitional metal diborides by first-principles calculations

    Science.gov (United States)

    Ying, Chun; Zhao, Erjun; Lin, Lin; Hou, Qingyu

    2014-10-01

    The structural determination, thermodynamic, mechanical, dynamic and electronic properties of 4d transitional metal diborides MB2 (M = Y-Ag) are systematically investigated by first-principles within the density functional theory (DFT). For each diboride, five structures are considered, i.e. AlB2-, ReB2-, OsB2-, MoB2- and WB2-type structures. The calculated lattice parameters are in good agreement with the previously theoretical and experimental studies. The formation enthalpy increases from YB2 to AgB2 in AlB2-type structure (similar to MoB2- and WB2-type). While the formation enthalpy decreases from YB2 to MoB2, reached minimum value to TcB2, and then increases gradually in ReB2-type structure (similar to OsB2-type), which is consistent with the results of the calculated density of states. The structural stability of these materials relates mainly on electronegative of metals, boron structure and bond characters. Among the considered structures, TcB2-ReB2 (TcB2-ReB2 represents TcB2 in ReB2-type structure, the same hereinafter) has the largest shear modulus (248 GPa), and is the hardest compound. The number of electrons transferred from metals to boron atoms and the calculated densities of states (DOS) indicate that each diboride is a complex mixture of metallic, ionic and covalent characteristics. Trends are discussed.

  18. Prompt fission neutron spectra and average prompt neutron multiplicities

    International Nuclear Information System (INIS)

    We present a new method for calculating the prompt fission neutron spectrum N(E) and average prompt neutron multiplicity anti nu/sub p/ as functions of the fissioning nucleus and its excitation energy. The method is based on standard nuclear evaporation theory and takes into account (1) the motion of the fission fragments, (2) the distribution of fission-fragment residual nuclear temperature, (3) the energy dependence of the cross section sigma/sub c/ for the inverse process of compound-nucleus formation, and (4) the possibility of multiple-chance fission. We use a triangular distribution in residual nuclear temperature based on the Fermi-gas model. This leads to closed expressions for N(E) and anti nu/sub p/ when sigma/sub c/ is assumed constant and readily computed quadratures when the energy dependence of sigma/sub c/ is determined from an optical model. Neutron spectra and average multiplicities calculated with an energy-dependent cross section agree well with experimental data for the neutron-induced fission of 235U and the spontaneous fission of 252Cf. For the latter case, there are some significant inconsistencies between the experimental spectra that need to be resolved. 29 references

  19. Monte Carlo Based Toy Model for Fission Process

    CERN Document Server

    Kurniadi, R; Viridi, S

    2014-01-01

    Fission yield has been calculated notoriously by two calculations approach, macroscopic approach and microscopic approach. This work will proposes another calculation approach which the nucleus is treated as a toy model. The toy model of fission yield is a preliminary method that use random number as a backbone of the calculation. Because of nucleus as a toy model hence the fission process does not represent real fission process in nature completely. Fission event is modeled by one random number. The number is assumed as width of distribution probability of nucleon position in compound nuclei when fission process is started. The toy model is formed by Gaussian distribution of random number that randomizes distance like between particle and central point. The scission process is started by smashing compound nucleus central point into two parts that are left central and right central points. These three points have different Gaussian distribution parameters such as mean ({\\mu}CN, {\\mu}L, {\\mu}R), and standard d...

  20. Comparison of fission product release predictions using PARFUME with results from the AGR-1 irradiation experiment

    Energy Technology Data Exchange (ETDEWEB)

    Blaise Collin

    2014-09-01

    This report documents comparisons between post-irradiation examination measurements and model predictions of silver (Ag), cesium (Cs), and strontium (Sr) release from selected tristructural isotropic (TRISO) fuel particles and compacts during the first irradiation test of the Advanced Gas Reactor program that occurred from December 2006 to November 2009 in the Advanced Test Reactor (ATR) at Idaho National Laboratory (INL). The modeling was performed using the particle fuel model computer code PARFUME (PARticle FUel ModEl) developed at INL. PARFUME is an advanced gas-cooled reactor fuel performance modeling and analysis code (Miller 2009). It has been developed as an integrated mechanistic code that evaluates the thermal, mechanical, and physico-chemical behavior of fuel particles during irradiation to determine the failure probability of a population of fuel particles given the particle-to-particle statistical variations in physical dimensions and material properties that arise from the fuel fabrication process, accounting for all viable mechanisms that can lead to particle failure. The code also determines the diffusion of fission products from the fuel through the particle coating layers, and through the fuel matrix to the coolant boundary. The subsequent release of fission products is calculated at the compact level (release of fission products from the compact) but it can be assessed at the particle level by adjusting the diffusivity in the fuel matrix to very high values. Furthermore, the diffusivity of each layer can be individually set to a high value (typically 10-6 m2/s) to simulate a failed layer with no capability of fission product retention. In this study, the comparison to PIE focused on fission product release and because of the lack of failure in the irradiation, the probability of particle failure was not calculated. During the AGR-1 irradiation campaign, the fuel kernel produced and released fission products, which migrated through the successive

  1. Prediction of transport properties of new functional lanthanum-strontium cuprates based materials: molecular dynamics calculations

    International Nuclear Information System (INIS)

    Molecular dynamics method is used for the properties prediction of new lanthanum-strontium cuprates La2-xSrxCuO4-δ based functional materials. The most interesting phases have been synthesized, and electrophysical and thermomechanical properties have been investigated for the verification of acquired calculated data. High values of oxygen diffusion constants is demonstrated to be occurred in solid solutions La2-xSrxCuO4-δ with fine degree of substitution Sr→La (to x=1). Values of lattice parameters, thermal expansion coefficients and oxygen diffusion constants are agree with experimental data. Observed anisotropy of anion transport for all studied compositions is responsible for peculiarities of crystal structure of complex oxides. Applied molecular dynamics method permits to reveal the contribution of separate kinds of oxygen ions (equatorial and apical) in ionic transport at microscopic level, as well as really prove that the oxygen diffusion happens in the ordinary jump mechanism, mainly in (CuO2)-layers

  2. Ab initio calculations of the magnetic properties of perovskites under deformation

    Energy Technology Data Exchange (ETDEWEB)

    Maznichenko, Igor [Institut fuer Physik, Martin-Luther-Universitaet Halle-Wittenberg, Halle (Saale) (Germany); Etz, Corina; Ernst, Arthur [Max-Planck-Institut fuer Mikrostrukturphysik, Halle (Saale) (Germany); Lueders, Martin; Szotek, Zdzislawa; Temmerman, Walter [Daresbury Laboratory, Daresbury, Warrington, Cheshire (United Kingdom); Mertig, Ingrid [Institut fuer Physik, Martin-Luther-Universitaet Halle-Wittenberg, Halle (Saale) (Germany); Max-Planck-Institut fuer Mikrostrukturphysik, Halle (Saale) (Germany)

    2010-07-01

    Materials with perovskite and perovskite-like structures demonstrate a broad spectrum of physical properties. Colossal magnetoresistance, ferroelectricity, multiferroicity, superconductivity, charge ordering, metal-insulator transition, Jahn-Teller and other effects are observed in perovskites. These properties of the mentioned materials with the common formula ABO{sub 3} are very sensitive to the type of the cations A and B. La{sub 2/3}Sr{sub 1/3}MnO{sub 3} (LSMO) is a strongly correlated 3d transition metal oxide with a Curie temperature (T{sub C}) above RT (370 K). For other La/Sr ratios different types of antiferromagnetism are observed. Other perovskite, ruthenate SrRuO{sub 3} (SRO) is a 4d ferromagnet with T{sub C} = 160 K. Here we perform ab initio calculations for LSMO and SRO in ideal cubic, tetragonally distorted, and different orthorhombic structures. We focus on magnetic order and Curie temperature of the above mentioned structures in the different structural phases.

  3. Fission decay of $^{282}$Cn studied using cranking inertia

    CERN Document Server

    Poenaru, D N

    2014-01-01

    Superheavy nuclei produced until now are decaying mainly by $\\alpha$~emission and spontaneous fission. Calculated $\\alpha$~decay half-lives are in agreement with experimental data within one order of magnitude. The discrepancy between theory and experiment can be as high as ten orders of magnitude for spontaneous fission. We analyze a way to improve the accuracy by using the action integral based on cranking inertia and a potential barrier computed by the macroscopic-microscopic method with a two-center shell model. Illustrations are given for $^{282}$Cn which has a measured fission half-life.

  4. Fission decay of 282Cn studied using cranking inertia

    International Nuclear Information System (INIS)

    Superheavy nuclei produced until now are decaying mainly by α emission and spontaneous fission. Calculated α decay half-lives are in agreement with experimental data to within one order of magnitude. The discrepancy between theory and experiment can be as high as ten orders of magnitude for spontaneous fission. We analyze a way to improve the accuracy by using the action integral based on cranking inertia and a potential barrier computed by the macroscopic-microscopic method with a two-center shell model. Illustrations are given for 282Cn which has a measured fission half-life. (paper)

  5. Examination of the fission time of the Z =120 nucleus

    Science.gov (United States)

    Sikdar, A. K.; Ray, A.; Chatterjee, A.

    2016-04-01

    We show that the large difference in the measured lifetime for asymmetric fission of the highly excited (T ≈1.5 -MeV ) Z =120 nucleus as measured by the atomic techniques (crystal blocking and x-ray methods) with those measured by the nuclear techniques (mass-angle distribution and prefission neutron multiplicity) cannot be due to the different sensitivities of the atomic and nuclear techniques in different time domains. The claim of formation of a superheavy Z =120 nucleus with a high fission barrier on the basis of an observed long fission time by the atomic techniques is in direct conflict with all other available measurements and calculations.

  6. Laser Intertial Fusion Energy: Neutronic Design Aspects of a Hybrid Fusion-Fission Nuclear Energy System

    Energy Technology Data Exchange (ETDEWEB)

    Kramer, Kevin James [Univ. of California, Berkeley, CA (United States)

    2010-04-08

    This study investigates the neutronics design aspects of a hybrid fusion-fission energy system called the Laser Fusion-Fission Hybrid (LFFH). A LFFH combines current Laser Inertial Confinement fusion technology with that of advanced fission reactor technology to produce a system that eliminates many of the negative aspects of pure fusion or pure fission systems. When examining the LFFH energy mission, a significant portion of the United States and world energy production could be supplied by LFFH plants. The LFFH engine described utilizes a central fusion chamber surrounded by multiple layers of multiplying and moderating media. These layers, or blankets, include coolant plenums, a beryllium (Be) multiplier layer, a fertile fission blanket and a graphite-pebble reflector. Each layer is separated by perforated oxide dispersion strengthened (ODS) ferritic steel walls. The central fusion chamber is surrounded by an ODS ferritic steel first wall. The first wall is coated with 250-500 μm of tungsten to mitigate x-ray damage. The first wall is cooled by Li17Pb83 eutectic, chosen for its neutron multiplication and good heat transfer properties. The Li17Pb83 flows in a jacket around the first wall to an extraction plenum. The main coolant injection plenum is immediately behind the Li17Pb83, separated from the Li17Pb83 by a solid ODS wall. This main system coolant is the molten salt flibe (2LiF-BeF2), chosen for beneficial neutronics and heat transfer properties. The use of flibe enables both fusion fuel production (tritium) and neutron moderation and multiplication for the fission blanket. A Be pebble (1 cm diameter) multiplier layer surrounds the coolant injection plenum and the coolant flows radially through perforated walls across the bed. Outside the Be layer, a fission fuel layer comprised of depleted uranium contained in Tristructural-isotropic (TRISO) fuel particles

  7. 18 CFR 2.67 - Calculation of taxes for property of pipeline companies constructed or acquired after January 1...

    Science.gov (United States)

    2010-04-01

    ... for property of pipeline companies constructed or acquired after January 1, 1970. 2.67 Section 2.67... Natural Gas Act § 2.67 Calculation of taxes for property of pipeline companies constructed or acquired..., 83 Stat. 487, 625, natural gas pipeline companies which have exercised the option provided by...

  8. Dynamical features of nuclear fission

    Indian Academy of Sciences (India)

    Santanu Pal

    2015-08-01

    It is now established that the transition-state theory of nuclear fission due to Bohr and Wheeler underestimates several observables in heavy-ion-induced fusion–fission reactions. Dissipative dynamical models employing either the Langevin equation or equivalently the Fokker–Planck equation have been developed for fission of heavy nuclei at high excitations (T ∼1 MeV or higher). Here, we first present the physical picture underlying the dissipative fission dynamics. We mainly concentrate upon the Kramers’ prescription for including dissipation in fission dynamics. We discuss, in some detail, the results of a statistical model analysis of the pre-scission neutron multiplicity data from the reactions 19F+194,196,198Pt using Kramers’ fission width. We also discuss the multi-dimensional Langevin equation in the context of kinetic energy and mass distribution of the fission fragments.

  9. Remarks on the fission barriers of super-heavy nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Hofmann, S. [GSI Helmholtzzentrum fuer Schwerionenforschung, Darmstadt (Germany); Goethe-Universitaet Frankfurt, Institut fuer Physik, Frankfurt (Germany); Heinz, S.; Mann, R.; Maurer, J.; Muenzenberg, G.; Barth, W.; Dahl, L.; Kindler, B.; Kojouharov, I.; Lang, R.; Lommel, B.; Runke, J.; Scheidenberger, C.; Tinschert, K. [GSI Helmholtzzentrum fuer Schwerionenforschung, Darmstadt (Germany); Antalic, S. [Comenius University, Department of Nuclear Physics and Biophysics, Bratislava (Slovakia); Eberhardt, K.; Thoerle-Pospiech, P.; Trautmann, N. [Johannes Gutenberg-Universitaet Mainz, Mainz (Germany); Grzywacz, R. [Oak Ridge National Laboratory, Oak Ridge, TN (United States); University of Tennessee, Knoxville, TN (United States); Hamilton, J.H. [Vanderbilt University, Department of Physics and Astronomy, Nashville, TN (United States); Henderson, R.A.; Kenneally, J.M.; Moody, K.J.; Shaughnessy, D.A.; Stoyer, M.A. [Lawrence Livermore National Laboratory, Livermore, CA (United States); Miernik, K. [Oak Ridge National Laboratory, Oak Ridge, TN (United States); University of Warsaw, Warsaw (Poland); Miller, D. [University of Tennessee, Knoxville, TN (United States); Morita, K. [RIKEN Nishina Center for Accelerator-Based Science, Wako, Saitama (Japan); Nishio, K. [Japan Atomic Energy Agency, Tokai, Ibaraki (Japan); Popeko, A.G.; Yeremin, A.V. [Joint Institute for Nuclear Research, Dubna (Russian Federation); Roberto, J.B.; Rykaczewski, K.P. [Oak Ridge National Laboratory, Oak Ridge, TN (United States); Uusitalo, J. [University of Jyvaeskylae, Department of Physics, Jyvaeskylae (Finland)

    2016-04-15

    Shell-correction energies of super-heavy nuclei are approximated by using Q{sub α} values of measured decay chains. Five decay chains were analyzed, which start at the isotopes {sup 285}Fl, {sup 294}118, {sup 291}Lv, {sup 292}Lv and {sup 293}Lv. The data are compared with predictions of macroscopic-microscopic models. Fission barriers are estimated that can be used to eliminate uncertainties in partial fission half-lives and in calculations of evaporation-residue cross-sections. In that calculations, fission probability of the compound nucleus is a major factor contributing to the total cross-section. The data also provide constraints on the cross-sections of capture and quasi-fission in the entrance channel of the fusion reaction. Arguments are presented that fusion reactions for synthesis of isotopes of elements 118 and 120 may have higher cross-sections than assumed so far. (orig.)

  10. Decay Chain Deduction of Uranium Fission Products.

    Science.gov (United States)

    Guo, Huiping; Tian, Chenyang; Wang, Xiaotian; Lv, Ning; Ma, Meng; Wei, Yingguang

    2016-07-01

    Delayed gamma spectrum is the fingerprint of uranium materials in arms control verification technology. The decay chain is simplified into basic state linear chain and excitation state linear chain to calculate and analyze the delayed gamma spectra of fission products. Formulas of the changing rule for nuclide number before and after zero-time are deduced. The C program for calculating the delayed gamma ray spectra data is constructed, and related experiments are conducted to verify this theory. Through analysis of the delayed gamma counts of several nuclides, the calculated results are found to be consistent with experimental values. PMID:27218290

  11. In-beam Fission Study at JAEA

    Directory of Open Access Journals (Sweden)

    Nishio Katsuhisa

    2013-12-01

    Full Text Available Fission fragment mass distributions were measured in heavy-ion induced fissions using 238U target nucleus. The measured mass distributions changed drastically with incident energy. The results are explained by a change of the ratio between fusion and quasifission with nuclear orientation. A calculation based on a fluctuation dissipation model reproduced the mass distributions and their incident energy dependence. Fusion probability was determined in the analysis. Evaporation residue cross sections were calculated with a statistical model in the reactions of 30Si + 238U and 34S + 238U using the obtained fusion probability in the entrance channel. The results agree with the measured cross sections for seaborgium and hassium isotopes.

  12. Nuclear fission: An inherently non-equilibrium process?

    International Nuclear Information System (INIS)

    Recent measurements of neutron emission in coincidence with fission fragments indicate a strong enhancement of the neutron multiplicity preceding fission compared with statistical model calculations. This enhancement has enabled the determination of the reduced nuclear dissipation coefficient β which, in turn, indicates that nuclear collective motion is overdamped. We examine some possible sources of error in this determination and speculate on the consequences of the obtained value of β

  13. Dynamics of fission and heavy ion reactions

    International Nuclear Information System (INIS)

    Recent advances in a unified macroscopic-microscopic description of large-amplitude collective nuclear motion such as occurs in fission and heavy ion reactions are discussed. With the goal of finding observable quantities that depend upon the magnitude and mechanism of nuclear dissipation, one-body dissipation and two-body viscosity within the framework of a generalized Fokker-Planck equation for the time dependence of the distribution function in phase space of collective coordinates and momenta are considered. Proceeding in two separate directions, the generalized Hamilton equations of motion for the first moments of the distribution function with a new shape parametrization and other technical innovations are first solved. This yields the mean translational fission-fragment kinetic energy and mass of a third fragment that sometimes forms between the two end fragments, as well as the energy required for fusion in symmetric heavy-ion reactions and the mass transfer and capture cross section in asymmetric heavy-ion reactions. In a second direction, we specialize to an inverted-oscillator fission barrier and use Kramers' stationary solution to calculate the mean time from the saddle point to scission for a heavy-ion-induced fission reaction for which experimental information is becoming available. 25 references

  14. Angular distribution of oriented nucleus fission neutrons

    International Nuclear Information System (INIS)

    Calculations of anisotropy of angular distribution of oriented 235U nuclei thermal fission neutrons have been carried out. the neutrons were assumed to evaporate isotropically by completely accelerated fragements in the fragment system with only its small part, i. e. fission-producing neutrons, emitted at the moment of neck break. It has been found out that at low energies of neutrons Esub(n)=1-2 MeV the sensitivity of the angular distribution anisotropy to variations of spectrum of neutron evaporation from fragments and the magnitude of a share of fission-producing neutrons reaches approximately 100%, which at high energies, Esub(n) > 5 MeV it does not exceed approximately 20%. Therefore the angular distribution of fast neutrons to a greater degree of confidence may be used for restoring the angular distribution anisotropy of fragments while the angular distribution of low energy neutrons may be used for deriving information on the fission process, but only in case 6f the experiment accuracy is better than approximately 3%

  15. Ab initio calculation of thermodynamic, transport, and optical properties of CH{sub 2} plastics

    Energy Technology Data Exchange (ETDEWEB)

    Knyazev, D. V. [Joint Institute for High Temperatures RAS, Izhorskaya 13 bldg. 2, Moscow 125412 (Russian Federation); Moscow Institute of Physics and Technology (State University), Institutskiy per. 9, Dolgoprudny, Moscow Region 141700 (Russian Federation); State Scientific Center of the Russian Federation – Institute for Theoretical and Experimental Physics of National Research Centre “Kurchatov Institute,” Bolshaya Cheremushkinskaya 25, 117218 Moscow (Russian Federation); Levashov, P. R. [Joint Institute for High Temperatures RAS, Izhorskaya 13 bldg. 2, Moscow 125412 (Russian Federation); Tomsk State University, Lenin Prospekt 36, Tomsk 634050 (Russian Federation)

    2015-05-15

    This work covers an ab initio calculation of thermodynamic, transport, and optical properties of plastics of the effective composition CH{sub 2} at density 0.954 g/cm{sup 3} in the temperature range from 5 kK up to 100 kK. The calculation is based on the quantum molecular dynamics, density functional theory, and the Kubo-Greenwood formula. The temperature dependence of the static electrical conductivity σ{sub 1{sub D{sub C}}}(T) has a step-like shape: σ{sub 1{sub D{sub C}}}(T) grows rapidly for 5 kK ≤ T ≤ 10 kK and is almost constant for 20 kK ≤ T ≤ 60 kK. The additional analysis based on the investigation of the electron density of states (DOS) is performed. The rapid growth of σ{sub 1{sub D{sub C}}}(T) at 5 kK ≤ T ≤ 10 kK is connected with the increase of DOS at the electron energy equal to the chemical potential ϵ = μ. The frequency dependence of the dynamic electrical conductivity σ{sub 1}(ω) at 5 kK has the distinct non-Drude shape with the peak at ω ≈ 10 eV. This behavior of σ{sub 1}(ω) was explained by the dip at the electron DOS.

  16. Study of fission fragment trapping detector used in neutron detection

    International Nuclear Information System (INIS)

    To detect the absolute neutron flux in a weak neutron field and restricted space, the fission fragment trapping detector was fabricated and the properties of the detector were studied. In this paper, the detector and shielding chamber used in neutron detection were described and the experimental measurements of the fission rate in specific condition were performed with the detection system and the result has been compared with that obtained by fission chamber. The influence of the shielding chamber on the measured results was analyzed. (authors)

  17. Measurement of MA fission cross sections at YAYOI

    Energy Technology Data Exchange (ETDEWEB)

    Ohkawachi, Yasushi; Ohki, Shigeo; Wakabayashi, Toshio [Power Reactor and Nuclear Fuel Development Corp., Oarai, Ibaraki (Japan). Oarai Engineering Center

    1998-03-01

    Fission cross section ratios of minor actinide nuclides (Am-241, Am-243) relative to U-235 in the fast neutron energy region have been measured using a back-to-back (BTB) fission chamber at YAYOI fast neutron source reactor. A small BTB fission chamber was developed to measure the fission cross section ratios in the center of the core at YAYOI reactor. Dependence of the fission cross section ratios on neutron spectra was investigated by changing the position of the detector in the reactor core. The measurement results were compared with the fission cross sections in the JENDL-3.2, ENDF/B-VI and JEF-2.2 libraries. It was found that calculated values of Am-241 using the JENDL-3.2, ENDF/B-VI and JEF-2.2 data are lower by about 15% than the measured value in the center of the core (the neutron average energy is 1.44E+6(eV)). And, good agreement can be seen the measured value and calculated value of Am-243 using the JENDL-3.2 data in the center of the core (the neutron average energy is 1.44E+6)(eV), but calculated values of Am-243 using the ENDF/B-VI and JEF-2.2 data are lower by 11% and 13% than the measured value. (author)

  18. Fission fragment angular distributions

    International Nuclear Information System (INIS)

    Recently a Letter appeared (Phys. Rev. Lett., 522, 414(1984)) claiming that the usual expression for describing the angula distribution of fission fragments from compound nuclear decay is not a necessarily valid limit of a more general expression. In this comment we wish to point out that the two expressions arise from distinctly different models, and that the new expression as used in the cited reference is internally inconsistent

  19. Self-consistent calculations of optical properties of type I and type II quantum heterostructures

    Science.gov (United States)

    Shuvayev, Vladimir A.

    In this Thesis the self-consistent computational methods are applied to the study of the optical properties of semiconductor nanostructures with one- and two-dimensional quantum confinements. At first, the self-consistent Schrodinger-Poisson system of equations is applied to the cylindrical core-shell structure with type II band alignment without direct Coulomb interaction between carriers. The electron and hole states and confining potential are obtained from a numerical solution of this system. The photoluminescence kinetics is theoretically analyzed, with the nanostructure size dispersion taken into account. The results are applied to the radiative recombination in the system of ZnTe/ZnSe stacked quantum dots. A good agreement with both continuous wave and time-resolved experimental observations is found. It is shown that size distribution results in the photoluminescence decay that has essentially non-exponential behavior even at the tail of the decay where the carrier lifetime is almost the same due to slowly changing overlap of the electron and hole wavefunctions. Also, a model situation applicable to colloidal core-shell nanowires is investigated and discussed. With respect to the excitons in type I quantum wells, a new computationally efficient and flexible approach of calculating the characteristics of excitons, based on a self-consistent variational treatment of the electron-hole Coulomb interaction, is developed. In this approach, a system of self-consistent equations describing the motion of an electron-hole pair is derived. The motion in the growth direction of the quantum well is separated from the in-plane motion, but each of them occurs in modified potentials found self-consistently. This approach is applied to a shallow quantum well with the delta-potential profile, for which analytical expressions for the exciton binding energy and the ground state eigenfunctions are obtained, and to the quantum well with the square potential profile with several

  20. First-principles calculations on the elastic and thermodynamic properties of NbN

    Institute of Scientific and Technical Information of China (English)

    Ren Da-Hua; Cheng Xin-Lu

    2012-01-01

    The elastic and thermodynamic properties of NbN at high pressures and high temperatures are investigated by the plane-wave pscudopotential density functional theory (DFT).The generalized gradient approximation (GGA) with the Perdew-Burke-Ernzerhof (PBE) method is used to describe the exchange-correlation energy in the present work.The calculated equilibrium lattice constant a0,bulk modulus B0,and the pressure derivative of bulk modulus B'0 of NbN with rocksalt structure are in good agreement with numerous experimental and theoretical data.The elastic properties over a range of pressures from 0 to 80.4 GPa are obtained.Isotropic wave velocities and anisotropic elasticity of NbN are studied in detail.It is indicated that NbN is highly anisotropic in both longitudinal and shear-wave velocities.According to the quasi-harmonic Debye model,in which the phononic effect is considered,the relations of (V-V0)/V0 to the temperature and the pressure,and the relations of the heat capacity Cv and the thermal expansion coefficient α to temperature are discussed in a pressure range from 0 to 80.4 GPa and a temperature range from 0 to 2500 K.At low temperature,Cv is proportional to T3 and tends to the Dulong-Petit limit at higher temperature.We predict that the thermal expansion coefficient α of NbN is about 4.20 x 10-6/K at 300 K and 0 GPa.

  1. Ambiguity in choosing potential energy surface in the interpretation of fission of A∼200 at intermediate excitation energy

    International Nuclear Information System (INIS)

    In order to highlight the sensitivity of the fission observables to the potential energy surface, we have carried out statistical model calculations with three different options: a. liquid drop mass (MLD) and liquid drop fission barrier (BLD), b. experimental mass (Mexp = MLD + Δn) along with a damping of the shell correction at the ground state (Δn) with excitation energy and shell corrected fission barrier (BLD-Δn), c. experimental mass and liquid drop fission barrier

  2. Validation of the neutron and gamma fields in the JSI TRIGA reactor using in-core fission and ionization chambers.

    Science.gov (United States)

    Žerovnik, Gašper; Kaiba, Tanja; Radulović, Vladimir; Jazbec, Anže; Rupnik, Sebastjan; Barbot, Loïc; Fourmentel, Damien; Snoj, Luka

    2015-02-01

    CEA developed fission chambers and ionization chambers were utilized at the JSI TRIGA reactor to measure neutron and gamma fields. The measured axial fission rate distributions in the reactor core are generally in good agreement with the calculated values using the Monte Carlo model of the reactor thus verifying both the computational model and the fission chambers. In future, multiple absolutely calibrated fission chambers could be used for more accurate online reactor thermal power monitoring. PMID:25479432

  3. Neutron induced fission of 234U

    Directory of Open Access Journals (Sweden)

    Pomp S.

    2012-02-01

    Full Text Available The fission fragment properties of 234U(n,f were investigated as a function of incident neutron energy from 0.2 MeV up to 5 MeV. The fission fragment mass, angular distribution and kinetic energy were measured with a double Frisch-grid ionization chamber using both analogue and digital data acquisition techniques. The reaction 234U(n,f is relevant, since it involves the same compound nucleus as formed after neutron evaporation from highly excited 236U*, the so-called second-chance fission of 235U. Experimental data on fission fragment properties like fission fragment mass and total kinetic energy (TKE as a function of incident neutron energy are rather scarce for this reaction. For the theoretical modelling of the reaction cross sections for Uranium isotopes this information is a crucial input parameter. In addition, 234U is also an important isotope in the Thorium-based fuel cycle. The strong anisotropy of the angular distribution around the vibrational resonance at En = 0.77 MeV could be confirmed using the full angular range. Fluctuations in the fragment TKE have been observed in the threshold region around the strong vibrational resonance at En = 0.77 MeV. The present results are in contradiction with corresponding literature values. Changes in the mass yield around the vibrational resonance and at En = 5 MeV relative to En = 2 MeV show a different signature. The drop in mean TKE around 2.5 to 3 MeV points to pair breaking as also observed in 235,238U(n,f. The measured two-dimensional mass yield and TKE distribution have been described in terms of fission modes. The yield of the standard 1 (S1 mode shows fluctuations in the threshold of the fission cross section due to the influence of the resonance and levels off at about 20% yield for higher incident neutron energies. The S2 mode shows the respective opposite behaviour. The mean TKE of both modes decreases with En. The decrease in mean TKE overrules the increase in S1 yield, so the mean

  4. 50 years with nuclear fission, April 25-28, 1989. A prelude to fission: France

    International Nuclear Information System (INIS)

    A personal account of the events leading to the 1938 discovery, by Irene Joliot-Curie and the author, of the unidentified element R3.5h will be presented, as well as the experimental methods proving the R3.5h had chemical properties similar to lanthanum which in turn led Hahn and Strassmann to the discovery of fission in 1939. The author points out that Irene Curie's intuition indicated the path towards the solution of the problem of uranium irradiated by neutrons, which made possible the discovery of fission by Hahn and Strassmann. Further applications of fission became possible by tremendous efforts and excellent contributions of scientists in the USA

  5. A Model for Fragment Mass-Versus-Energy Correlations in Fission

    International Nuclear Information System (INIS)

    A detailed investigation of the two-spheioid model of the scission configuration in fission, including the study of both the classical and quantum-mechanical properties of the system, is given. The most probable total fragment kinetic energy as a function of mass division is calculated from minimization of the total potential energy of the system. The root mean square width of the kinetic energy distribution is calculated from the quantum mechanical properties of the system. The local effective stiffness τ as a function of fragment mass m required for these calculations was obtained solely from correlated fragment kinetic energy measurements for thermal-neutron fission of 239Pu, 241Pu, and 235U, together with the minimum potential energy hypothesis. Strong shell effects in the function τ (m) were found to occur in the region of m ≅ 132, where Z ≅ 50, N ≅ 82; however, no shell effects seem to occur in the region of m es 83, where N ≅ 50. We may interpret this result to indicate that for N ≅ 50 proton-deficient nuclei, the ground-state well in the nuclear potential is relatively shallow, so that when these nuclei occur in fission they occur with distorted shapes outside the ground-state well, where the effective stiffness is reduced. Effective stiffnesses obtained for fragments of mass 82 ≤ m ≲ 112 are within ∼ 20% of the liquid-drop-model value. The stiffness parameters τ (m) are used together with minimization of the potential energy to calculate EK (m), the average total fragment kinetic energy as a function of mass. In all cases examined to date, the calculated and experimental energies agree to within about 3%. The root-mean-square width oEK; (m) of the total kinetic energy distribution as a function of fragment mass is determined from quantum-mechanical properties of the system. Normal modes of the system are derived, and a harmonic approximation to the potential is used. Calculated and measured widths agree within about 20% for a wide range

  6. Thermodynamics and elastic properties of Ir from first-principle calculations

    International Nuclear Information System (INIS)

    Within the framework of the quasiharmonic approximation, the thermodynamics and elastic properties, including phonon dispersion curves, equation of state, linear thermal expansion coefficient and temperature-dependent entropy, enthalpy, heat capacity, elastic constants, bulk modulus, shear modulus, Young's modulus of Ir have been studied using first-principles projector-augmented wave method. The results revealed that the predicted phonon dispersion curves of Ir are in agreement with the experimental measurements by neutron diffractions. Considering the thermal electronic contribution to Helmholtz free energy, the calculated entropy, enthalpy, heat capacity and linear thermal expansion co- efficient from the first-principle are consistent well with the experimental data. At 2600 K, the electronic heat capacity accounts for 17% of the total heat capacity at constant pressure, thus the thermal electronic contribution to Helmholtz free energy is very important. The predicted elastic constants, bulk modulus, shear modulus and Young's modulus at room temperature are also in agreement with the available measurements and increase with the increasing temperature. (authors)

  7. Numerical calculation of the dielectric and electrokinetic properties of vesicle suspensions.

    Science.gov (United States)

    Grosse, Constantino; Zimmerman, Viviana

    2005-09-29

    The dielectric and electrokinetic properties of aqueous suspensions of vesicles (unilamellar liposomes) are numerically calculated in the 1 Hz to 1 GHz frequency range using a network simulation method. The model consists of a conducting internal medium surrounded by an insulating membrane with fixed surface charges on both sides. Without an applied field, the internal medium is in electric equilibrium with the external one, so that it also bears a net volume charge. Therefore, in the presence of an applied ac field, there is fluid flow both in the internal and in the external media. The obtained results are qualitatively different from those corresponding to suspensions of charged homogeneous particles, mainly due to the existence of an additional length scale (the membrane thickness) and the corresponding dispersion mechanism, charging of the membrane. Because of this dispersion, the shapes of the spectra change with the size of the particles (at constant zeta potential and particle radius to Debye length ratio) instead of merely shifting along the frequency axis. A comparison between the numerical results and those obtained using approximate analytical expressions shows deviations that are, in general, sufficiently large enough to show the necessity to use numerical results in order to interpret broad frequency range dielectric and electrokinetic measurements of vesicle suspensions. PMID:16853323

  8. Role of ab-initio calculations in elucidating properties of hydrated and ammoniated electrons

    International Nuclear Information System (INIS)

    The properties of solvated electrons are analyzed in terms of a self-consistent modified continuum model based on the techniques of ab initio molecular quantum mechanics. The model is semiclassical in spirit, employing the quantum mechanical density for the excess charge and the first solvation shell in conjunction with classical electrostatics, and is developed in a general form which can be straightforwardly applied to special cases of interest, such as the solvated mono- and dielectron complexes. The advantages and disadvantages of the technique are discussed in relation to other more empirical approaches. Computational results are presented for excess electrons (mono- and dielectrons) in water and ammonia, and the role of long-range polarization of the medium in localizing the excess charge is analyzed. The variationally determined ground states are characterized in terms of equilibrium solvation shell geometry (appreciable cavities are implied for both water and ammonia), solvation energy, photoionization energy, and charge distribution. The finding of negative spin densities at the first solvent shell protons underscores the importance of a many electron theoretical treatment. Preliminary results for excited states are also reported. The calculated results are compared with experimental and other theoretical data, and the sensitivity of the results to various features of the model is discussed. Particular attention is paid to the number of solvent molecules required to trap the excess electron

  9. Magnetic properties in Pd doped ZnS from ab initio calculations

    Science.gov (United States)

    Dong, Xinlong; Li, Qiuhang; Xu, Mingxiang

    2013-11-01

    First-principles calculations based on density functional theory within the general gradient approximation (GGA) are performed to study the electronic structure and magnetic properties of Pd doped ZnS. It is found that an isolated Pd atom doped 2 × 2 × 2 ZnS supercell shows half-metallic ferromagnetic character with a total magnetic moment of 2.0 μ B per supercell, which is significantly enhanced compared with the pure ZnS supercell. The strong ferromagnetic coupling of the local magnetic moments can be explained in terms of strong hybridisation between Pd-4 d and S-3 p states. The hybridisation between Pd and the neighbouring S atoms leads to a strong coupling chain Pd(4 d)-S(3 p)-Zn(3 d)-S(3 p)-Pd(4 d), which induces strong indirect long range FM coupling between Pd dopants. The results of several doping configurations demonstrate that ferromagnetic coupling exists between the two doped palladium atoms. These results suggest that Pd doped ZnS can also be considered as suitable candidates for exploring new half-metallic ferromagnetism in semiconductors.

  10. Magnetic and electronic properties of Cu1-xFexO from first principles calculations

    KAUST Repository

    Yang, Hua

    2013-01-01

    Magnetic and electronic properties of Cu1-xFexO systems with x = 6.25% and 12.5% have been investigated using first principles calculations. The ground state of CuO is an antiferromagnetic insulator. At x = 6.25%, Cu1-xFexO systems with Fe on 2 and 4 substitution positions are half-metallic due to the strong hybridization among Fe, the nearest O and Cu atoms, which may come from the double exchange coupling between Fe2+-O2--Cu2+. At x = 12.5%, Cu 1-xFexO system with Fe on 9-11 position has a strong spin polarization near the Fermi level and the system energy is lowest when the doped two Fe atoms form ferromagnetic configuration. This indicates the two doped Fe atoms prefer to form ferromagnetic configuration in Fe2+-O 2--Cu2+-O2--Fe2+ chains. While in the Fe on 7-11 position, the spin-down Fe-11 3d states have a large spin polarization near the Fermi level when the two doped Fe atoms form antiferromagnetic configuration. It is concluded that the transition metal doping can modify the magnetism and electronic structures of Cu 1-xFexO systems. This journal is © The Royal Society of Chemistry 2013.

  11. Properties of the Fe/GaAs(110) interface investigated by ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Gruenebohm, Anna; Herper, Heike C.; Entel, Peter [Fachbereich Physik, Universitaet Duisburg-Essen, Duisburg (Germany)

    2009-07-01

    Fe/GaAs is a widely used system for spintronic devices. For example the small lattice mismatch (<2%) and the cheap preparation of layered systems are promising. Because of this many studies on Fe/GaAs have been performed in the last decades mostly on the (001) direction. Recently the (110) direction has attracted plenty of attention as the free GaAs(110) surface doesn't reconstruct and allows to grow flat interfaces. Unfortunately, diffusion and alloy formation occur at both interfaces which may lead to reduced spin injection and magnetic inactive regions. To get an insight into the interface properties we do calculations within the PAW method using VASP adopting the GGA/PBE form for the exchange-correlation potential. To simulate the free surface the slap method is used thereby one side of the slab is passivated through pseudo-hydrogen to guarantee a bulk-like behavior in a moderate sized slap. The adsorption of single Fe-atoms as well as the first monolayers of iron are investigated with respect to the energy landscape for different structures and the magnetic moments. While diffusion of atoms through the interface was shown to be low in energy no magnetic inactive phase could be observed. Hence our results don't show any fundamental limitations for spintronic applications.

  12. Stability and hydrogen adsorption properties of Mg/TiMn2 interface by first principles calculation

    Science.gov (United States)

    Dai, J. H.; Jiang, X. W.; Song, Y.

    2016-11-01

    First principles calculations were carried out to study the stability and hydrogen adsorption properties of Mg/TiMn2 interface. The surface stability and hydrogen adsorption of TiMn2 were explored. The Mn terminated (001) is the most stable surface among the considered surfaces of TiMn2 and TiMn2 surface shows better hydrogen adsorption ability than the pure Mg surface. Two models coupling the Mg(0001) surface and the TiMn2(001) surface with different terminations were constructed to explore the Mg/TiMn2 interface. The Mg(0001)/Mn terminated TiMn2(001) with interface is much more stable than that of Ti terminated system. These two interfaces both show good hydrogen adsorption ability, in which the Mn terminated interface shows - 1.62 eV of hydrogen adsorption energy. The electronic structures of the considered systems are evaluated. The negative adsorption energies of hydrogen on the surface and interface systems are further explained by the analysis of the density of states.

  13. Development of JENDL Decay and Fission Yield Data Libraries

    Science.gov (United States)

    Katakura, J.

    2014-04-01

    Decay and fission yield data of fission products have been developed for decay heat calculations to constitute one of the special purpose files of JENDL (Japanese Nuclear Data Library). The decay data in the previous JENDL decay data file have been updated based on the data extracted from ENSDF (Evaluated Nuclear Structure Data File) and those by Total Absorption Gamma-ray Spectroscopy (TAGS) measurements reported recently. Fission yield data have also been updated in order to maintain consistency between the decay and yield data files. Decay heat calculations were performed using the updated decay and yield data, and the results were compared with measured decay heat data to demonstrate their applicability. The uncertainties of the calculated results were obtained by sensitivity analyses. The resulting JENDL calculations and their uncertainty were compared with those from the ENDF and JEFF evaluated files.

  14. Assessment of four calculation methods proposed by the EC for waste hazardous property HP 14 'Ecotoxic'.

    Science.gov (United States)

    Hennebert, Pierre; Humez, Nicolas; Conche, Isabelle; Bishop, Ian; Rebischung, Flore

    2016-02-01

    Legislation published in December 2014 revised both the List of Waste (LoW) and amended Appendix III of the revised Waste Framework Directive 2008/98/EC; the latter redefined hazardous properties HP 1 to HP 13 and HP 15 but left the assessment of HP 14 unchanged to allow time for the Directorate General of the Environment of the European Commission to complete a study that is examining the impacts of four different calculation methods for the assessment of HP 14. This paper is a contribution to the assessment of the four calculation methods. It also includes the results of a fifth calculation method; referred to as "Method 2 with extended M-factors". Two sets of data were utilised in the assessment; the first (Data Set #1) comprised analytical data for 32 different waste streams (16 hazardous (H), 9 non-hazardous (NH) and 7 mirror entries, as classified by the LoW) while the second data set (Data Set #2), supplied by the eco industries, comprised analytical data for 88 waste streams, all classified as hazardous (H) by the LoW. Two approaches were used to assess the five calculation methods. The first approach assessed the relative ranking of the five calculation methods by the frequency of their classification of waste streams as H. The relative ranking of the five methods (from most severe to less severe) is: Method 3>Method 1>Method 2 with extended M-factors>Method 2>Method 4. This reflects the arithmetic ranking of the concentration limits of each method when assuming M=10, and is independent of the waste streams, or the H/NH/Mirror status of the waste streams. A second approach is the absolute matching or concordance with the LoW. The LoW is taken as a reference method and the H wastes are all supposed to be HP 14. This point is discussed in the paper. The concordance for one calculation method is established by the number of wastes with identical classification by the considered calculation method and the LoW (i.e. H to H, NH to NH). The discordance is

  15. Compilation of fission product yields Vallecitos Nuclear Center

    International Nuclear Information System (INIS)

    This document is the ninth in a series of compilations of fission yield data made at Vallecitos Nuclear Center in which fission yield measurements reported in the open literature and calculated charge distributions have been utilized to produce a recommended set of yields for the known fission products. The original data with reference sources, as well as the recommended yields are presented in tabular form for the fissionable nuclides U-235, Pu-239, Pu-241, and U-233 at thermal neutron energies; for U-235, U-238, Pu-239, and Th-232 at fission spectrum energies; and U-235 and U-238 at 14 MeV. In addition, U-233, U-236, Pu-240, Pu-241, Pu-242, Np-237 at fission spectrum energies; U-233, Pu-239, Th-232 at 14 MeV and Cf-252 spontaneous fission are similarly treated. For 1979 U234F, U237F, Pu249H, U234He, U236He, Pu238F, Am241F, Am243F, Np238F, and Cm242F yields were evaluated. In 1980, Th227T, Th229T, Pa231F, Am241T, Am241H, Am242Mt, Cm245T, Cf249T, Cf251T, and Es254T are also evaluated

  16. Low-energy ternary fission

    International Nuclear Information System (INIS)

    With the detector system DIOGENES thermal neutron induced and spontaneous α particle associated fission and spontaneous nuclear tripartition into three fragments of similar masses has been investigated. DIOGENES is a concentric arrangement of toroidal angular position sensitive ionization chambers and proportional counters to measure the kinetic energies and relative angular distributions of the three reaction products of ternary fission. For α-particle accompanied fission some of the many possible α particle fission-fragment parameter correlations will be discussed. For nearly symmetric low-energy nuclear tripartition new upper limits are presented. Former experimental results which pretended evidence for so called true ternary fission could be explained by charged-particle associated fission with a light particle in the mass range of 13 < A < 23

  17. Electronic structure and optical properties of B/P-doped amorphous Si calculated by first-principles

    International Nuclear Information System (INIS)

    Highlights: • Short-range order in a-Si lead to the similar electronic structure and optical properties with c-Si. • Long-range disorder of a-Si lead to the different electronic structure and optical properties. • Localized states predominately determine the optical properties in visible-light region of a-Si. • B/P-doping have no obvious effects for the electronic structure and optical properties of a-Si. - Abstract: In order to understand the electronic structures, optical properties, and explain the experimental observations of B/P-doped amorphous Si, the relevant micro-structure and properties have been calculated by simulated annealing and DFT+U methods. Based on the calculated results, the short-range order features of micro-structure in amorphous Si lead to the similar electronic structure and optical properties with crystalline Si, owing to the short-range order reflects the nature of atomic chemical bonding and plays a major role in the decision of fundamental characteristics of amorphous Si. What is important, the long-range disorder features of micro-structure lead to the different electronic structure and optical properties of amorphous Si, in compared with crystalline Si. Especially, the localized states caused by structural defects predominately determined the optical properties in visible-light region. The findings in the present work could well explain the experimental observations in literatures, and are helpful for the development of amorphous Si based functional materials

  18. High-Order Elastic Constants and Anharmonic Properties of NaBH4: First-Principles Calculations

    Institute of Scientific and Technical Information of China (English)

    ZHANG Xiao-Dong; JIANG Zhen-Yi; ZHOU Bo; HOU Zhu-Feng; HOU Yu-Qing

    2011-01-01

    We present theoretical studies for second- and third-order elastic constants in NaBH4 based on ab initio calculations. Our calculated second-order elastic constants agree well with available experimental results. The anharmonic properties of NaBH4,such as pressure derivative of the second-order elastic constants and the Grüneisen constants for long-wavelength acoustic modeγ(q,j),are characterized using the third-order elastic constants.

  19. Fission yield measurements at IGISOL

    Science.gov (United States)

    Lantz, M.; Al-Adili, A.; Gorelov, D.; Jokinen, A.; Kolhinen, V. S.; Mattera, A.; Moore, I.; Penttilä, H.; Pomp, S.; Prokofiev, A. V.; Rakopoulos, V.; Rinta-Antila, S.; Simutkin, V.; Solders, A.

    2016-06-01

    The fission product yields are an important characteristic of the fission process. In fundamental physics, knowledge of the yield distributions is needed to better understand the fission process. For nuclear energy applications good knowledge of neutroninduced fission-product yields is important for the safe and efficient operation of nuclear power plants. With the Ion Guide Isotope Separator On-Line (IGISOL) technique, products of nuclear reactions are stopped in a buffer gas and then extracted and separated by mass. Thanks to the high resolving power of the JYFLTRAP Penning trap, at University of Jyväskylä, fission products can be isobarically separated, making it possible to measure relative independent fission yields. In some cases it is even possible to resolve isomeric states from the ground state, permitting measurements of isomeric yield ratios. So far the reactions U(p,f) and Th(p,f) have been studied using the IGISOL-JYFLTRAP facility. Recently, a neutron converter target has been developed utilizing the Be(p,xn) reaction. We here present the IGISOL-technique for fission yield measurements and some of the results from the measurements on proton induced fission. We also present the development of the neutron converter target, the characterization of the neutron field and the first tests with neutron-induced fission.

  20. Fission yield measurements at IGISOL

    Directory of Open Access Journals (Sweden)

    Lantz M.

    2016-01-01

    Full Text Available The fission product yields are an important characteristic of the fission process. In fundamental physics, knowledge of the yield distributions is needed to better understand the fission process. For nuclear energy applications good knowledge of neutroninduced fission-product yields is important for the safe and efficient operation of nuclear power plants. With the Ion Guide Isotope Separator On-Line (IGISOL technique, products of nuclear reactions are stopped in a buffer gas and then extracted and separated by mass. Thanks to the high resolving power of the JYFLTRAP Penning trap, at University of Jyväskylä, fission products can be isobarically separated, making it possible to measure relative independent fission yields. In some cases it is even possible to resolve isomeric states from the ground state, permitting measurements of isomeric yield ratios. So far the reactions U(p,f and Th(p,f have been studied using the IGISOL-JYFLTRAP facility. Recently, a neutron converter target has been developed utilizing the Be(p,xn reaction. We here present the IGISOL-technique for fission yield measurements and some of the results from the measurements on proton induced fission. We also present the development of the neutron converter target, the characterization of the neutron field and the first tests with neutron-induced fission.

  1. Fission approach to cluster radioactivity

    Indian Academy of Sciences (India)

    D N Poenaru; R A Gherghescu

    2015-09-01

    Fission theory is used to explain decay. Also, the analytical superasymmetric fission (ASAF) model is successfully employed to make a systematic search and to predict, with other models, cluster radioactivity. The macroscopic–microscopic method is illustrated for the superheavy nucleus 286Fl. Then a few results of the theoretical approach of decay (ASAF, UNIV and semFIS models), cluster decay (ASAF and UNIV) and spontaneous fission dynamics are described with Werner–Wheeler and cranking inertia. UNIV denotes universal curve and semFIS the fission-based semiempirical formula.

  2. Study on the effect factor of the absolute fission rates measured by depleted uranium fission chamber

    International Nuclear Information System (INIS)

    The absolute fission rates was measured by the depleted uranium fission chamber. The efficiency of the fission fragments recorded in the fission chamber was analyzed. The factor influencing absolute fission rates was studied in the experiment, including the disturbing effect between detectors and the effect of the structural material of the fission chamber, etc

  3. Proton-induced fission of heavy nuclei at intermediate energies

    CERN Document Server

    Deppman, A; Guimaraes, V; Karapetyan, G S; Balabekyan, A R; Demekhina, N A

    2013-01-01

    The intermediate energy proton-induced fission of 241Am, 238$U and 237$Np is studied. The inelastic interactions of protons and heavy nuclei are described by a CRISP model, in which the reaction proceeds in two steps. The first one corresponds fast cascade, where a series of individual particle-particle collisions occurs within the nucleus. It leaves a highly excited cascade residual nucleus, assumed to be in thermal equilibrium. Subsequently, in the second step the excited nucleus releases its energy by evaporation of neutrons and light charged particles as well. Both the symmetric and asymmetric fission are regarded, and the fission probabilities are obtained from CRISP code calculations, by means of statistical weighting factors. The fission cross sections, the fissility of the fissioning nuclei, and the number of nucleons lost by the target - before and after fission - are calculated and compared to experiments for 660 MeV protons incident on 241Am, 238$U and 237$Np. Some of the model predictions are in f...

  4. Isospin effect on probing nuclear dissipation with fission cross sections

    Science.gov (United States)

    Tian, J.; Ye, W.

    2016-08-01

    Nuclear dissipation retards fission. Using the stochastic Langevin model, we calculate the drop of fission cross section caused by friction over its standard statistical-model value, σfdrop, as a function of the presaddle friction strength for fissioning nuclei 195Bi, 202Bi, and 209Bi as well as for different angular momenta. We find that friction effects on σfdrop are substantially enhanced with increasing isospin of the Bi system and become greater with decreasing angular momentum. Our findings suggest that in experiments, to better constrain the strength of presaddle dissipation through the measurement of fission excitation functions, it is optimal to yield those compound systems with a high isospin and a low spin. Furthermore, we analyze the data of fission excitation functions of 210Po and 209Bi systems, which are populated in p +209Bi and p +208Pb reactions and which have a high isospin and a low spin, and find that Langevin calculations with a presaddle friction strength of (3-5) ×10-21 s-1 describe these experimental fission data very well.

  5. A model for fragment mass-versus-energy correlations in fission

    International Nuclear Information System (INIS)

    A detailed investigation of the two-spheroid model of the scission configuration in fission, including the study of both the classical and quantum-mechanical properties of the system, is given. The most probable total fragment kinetic energy as a function of mass division is calculated from minimization of the total potential energy of the system. The root mean square width of the kinetic energy distribution is calculated from the quantum mechanical properties of the system. The local effective stiffness τ as a function of fragment mass m required for these calculations was obtained solely from correlated fragment kinetic energy measurements for thermal-neutron fission of 239Pu, 241Pu, and 235U, together with the minimum potential energy hypothesis. Strong shell effects in the function τ (m) were found to occur in the region of m ≅ 132, where Z ≅ 50, N ≅ 82; however, no shell effects seem to occur in the region of m ≅ 83, where N ≅ 50. We may interpret this result to indicate that for N = 50 proton-deficient nuclei, the ground-state well in the nuclear potential is relatively shallow, so that when these nuclei occur in fission they occur with distorted shapes outside the ground-state well, where the effective stiffness is reduced. Effective stiffnesses obtained for fragments of mass 82 ≤ m K (m), the average total fragment kinetic energy as a function of mass. In all cases examined to date, the calculated and experimental energies agree to within about 3%. The root-mean-square width σEK (m) of the total kinetic energy distribution as a function of fragment mass is determined from quantum-mechanical properties of the system. Normal modes of the system are derived, and a harmonic approximation to the potential is used. Calculated and measured widths agree within about 20% for a wide range of fissioning nuclei. Discussions of the sensitivity of these results to the stiffness parameters, to the nuclear vibrational mass parameter, and to nuclear

  6. Simultaneous Evaluation of Fission Cross Sections for Cm Isotopes

    Directory of Open Access Journals (Sweden)

    Lee Y.-O.

    2010-03-01

    Full Text Available Fission Cross Sections for a complete set of Cm-isotopes, 240-250Cm, have been calculated in the incident energy range from above resonance region to 20 MeV. This work aims at providing the fission cross sections with consistent set of model parameters for Cm isotopes, as a part of a complete evaluation including covariance files for several minor actinides which play a great role in the Advanced Fuel Cycle (AFC design and applications as well as the design of new generation of nuclear reactors (GEN-IV. This was accomplished by means of computational analyses carried out with the nuclear model code EMPIRE-2.19 which is the modular system of nuclear reaction codes. A Fission model of this work took into account transmission derived in the WKB approximation within an optical model through a double-humped fission barrier.

  7. Dynamical effects in fission investigated at high excitation energy

    Science.gov (United States)

    Benlliure, J.

    2016-05-01

    The experimental techniques used for the investigation of nuclear fission have progressed considerably during the last decade. Most of this progress is based on the use of the inverse kinematics technique allowing for the first time the complete isotopic and kinematic characterization of both fission fragments. These measurements make possible to characterize the fissioning system at saddle and at scission, and can be used to benchmark fission model calculations. One of the important ingredients in transport models describing the dynamics of the process is the dissipation parameter, governing the coupling between intrinsic and collective degrees of freedom. Recent experiments got access to the magnitude of this parameter and could also investigate its dependence in temperature and deformation.

  8. A new approach to barrier-top fission dynamics

    CERN Document Server

    Bertsch, G F

    2015-01-01

    We proposed a calculational framework for describing induced fission that avoids the Bohr-Wheeler assumption of well-defined fission channels. The building blocks of our approach are configurations that form a discrete, orthogonal basis and can be characterized by both energy and shape. The dynamics is to be determined by interaction matrix elements between the states rather than by a Hill-Wheeler construction of a collective coordinate. Within our approach, several simple limits can be seen: diffusion; quantized conductance; and ordinary decay through channels. The specific proposal for the discrete basis is to use the $K^\\pi$ quantum numbers of the axially symmetric Hartree-Fock approximation to generate the configurations. Fission paths would be determined by hopping from configuration to configuration via the residual interaction. We show as an example the configurations needed to describe a fictitious fission decay $^{32}{\\rm S} \\rightarrow ^{16}{\\rm O} + ^{16}{\\rm O}$. We also examine the geometry of th...

  9. Dynamical effects in fission investigated at high excitation energy

    Directory of Open Access Journals (Sweden)

    Benlliure J.

    2016-01-01

    Full Text Available The experimental techniques used for the investigation of nuclear fission have progressed considerably during the last decade. Most of this progress is based on the use of the inverse kinematics technique allowing for the first time the complete isotopic and kinematic characterization of both fission fragments. These measurements make possible to characterize the fissioning system at saddle and at scission, and can be used to benchmark fission model calculations. One of the important ingredients in transport models describing the dynamics of the process is the dissipation parameter, governing the coupling between intrinsic and collective degrees of freedom. Recent experiments got access to the magnitude of this parameter and could also investigate its dependence in temperature and deformation.

  10. Adiabatic fission barriers in superheavy nuclei

    OpenAIRE

    Jachimowicz, P.; Kowal, M; Skalski, J.

    2016-01-01

    Using the microscopic-macroscopic model based on the deformed Woods-Saxon single-particle potential and the Yukawa-plus-exponential macroscopic energy we calculated static fission barriers $B_{f}$ for 1305 heavy and superheavy nuclei $98\\leq Z \\leq 126$, including even - even, odd - even, even - odd and odd - odd systems. For odd and odd-odd nuclei, adiabatic potential energy surfaces were calculated by a minimization over configurations with one blocked neutron or/and proton on a level from ...

  11. Theoretical Calculations for Structural, Elastic and Thermodynamic Properties of γTiA1 Under High Pressure

    Institute of Scientific and Technical Information of China (English)

    FU Hong-Zhi; LI De-Hua; PENG Feng; GAO Tao; CHENG Xin-Lu

    2008-01-01

    We investigate the structural and elastic properties of γTiAl under high pressures using the norm-conserving pseudopotentials within the local density approximation (LDA) in the frame of density functional theory. The calculated pressure dependence of the elastic constants is in excellent agreement with the experimentM results. The elastic constants and anisotropy as a function of applied pressure axe presented. Through the quasi-harmonic Debye model, we also investigate the thermodynamic properties of γTiAl.

  12. Fast fission phenomenon

    Science.gov (United States)

    In these lectures we have described two different phenomena occuring in dissipative heavy ion collisions : neutron-proton asymmetry and fast fission. Neutron-proton asymmetry has provided us with an example of a fast collective motion. As a consequence quantum fluctuations can be observed. The observation of quantum or statistical fluctuations is directly connected to the comparison between the phonon energy and the temperature of the intrinsic system. This means that this mode might also provide a good example for the investigation of the transition between quantum and statistical fluctuations which might occur when the bombarding energy is raised above 10 MeV/A. However it is by no means sure that in this energy domain enough excitation energy can be put into the system in order to reach such high temperatures over the all system. The other interest in investigating neutron-proton asymmetry above 10 MeV/A is that the interaction time between the two incident nuclei will decrease. Consequently, if some collective motion should still be observed, it will be one of the last which can be seen. Fast fission corresponds on the contrary to long interaction times. The experimental indications are still rather weak and mainly consist of experimental data which cannot be understood in the framework of standard dissipative models. We have seen that a model which can describe both the entrance and the exit configuration gives this mechanism in a natural way and that the experimental data can, to a good extend, be explained. The nicest thing is probably that our old understanding of dissipative heavy ion collisions is not changed at all except for the problems that can now be understood in terms of fast fission. Nevertheless this area desserve further studies, especially on the experimental side to be sure that the consistent picture which we have on dissipative heavy ion collisions still remain coherent in the future.

  13. DFT calculations of electronic and optical properties of SrS with LDA, GGA and mGGA functionals

    Science.gov (United States)

    Sharma, Shatendra; Sharma, Jyotsna; Sharma, Yogita

    2016-05-01

    The theoretical investigations of electronic and optical properties of SrS are made using the first principle DFT calculations. The calculations are performed for the local-density approximation (LDA), generalized gradient approximation (GGA) and for an alternative form of GGA i.e. metaGGA for both rock salt type (B1, Fm3m) and cesium chloride (B2, Pm3m) structures. The band structure, density of states and optical spectra are calculated under various available functional. The calculations with LDA and GGA functional underestimate the values of band gaps with all functional, however the values with mGGA show reasonably good agreement with experimental and those calculated by using other methods.

  14. Linear optical properties and their bond length dependence of yttrium bromide from ab initio and density functional theory calculations

    Energy Technology Data Exchange (ETDEWEB)

    Alipour, Mojtaba, E-mail: malipour@shirazu.ac.ir [Department of Chemistry, College of Sciences, Shiraz University, Shiraz 71454 (Iran, Islamic Republic of); Mohajeri, Afshan, E-mail: amohajeri@shirazu.ac.ir [Department of Chemistry, College of Sciences, Shiraz University, Shiraz 71454 (Iran, Islamic Republic of)

    2011-08-25

    Graphical abstract: The electronic properties such as the static dipole polarizability, anisotropy of the polarizability, and dipole moment of yttrium bromide, YBr (X{sup 1}{Sigma}) have been theoretically studied. Highlights: {yields} Conventional ab initio and density functional theory methods were employed to study linear optical properties of YBr molecule. {yields} Properties derivatives and their level of theory dependence were studied. {yields} Electron correlation effects and rovibrational corrections have also been discussed. - Abstract: We have employed conventional ab initio and density functional theory methods to study the electronic properties such as the mean static dipole polarizability, {alpha}-bar, anisotropy of the polarizability, {Delta}{alpha}, and dipole moment, {mu}, of yttrium bromide. The bond length dependence of properties is determined at different levels of theory and appropriate expansions around experimental internuclear distance have been presented. Moreover, the first and second geometrical derivatives for each property are quantified and their level of theory dependence has been analyzed. To study the effect of molecular rotation and vibration on the electronic properties, the rovibrational corrections have also been carried out. It is found that these corrections are less pronounced for considered properties of YBr. In all calculations, the electron correlation effects have been considered and discussed. The obtained results show that the electron correlation is more significant in the calculation of the mean and the anisotropy of dipole polarizability.

  15. Measurement of Fission Product Yields from Fast-Neutron Fission

    Science.gov (United States)

    Arnold, C. W.; Bond, E. M.; Bredeweg, T. A.; Fowler, M. M.; Moody, W. A.; Rusev, G.; Vieira, D. J.; Wilhelmy, J. B.; Becker, J. A.; Henderson, R.; Kenneally, J.; Macri, R.; McNabb, D.; Ryan, C.; Sheets, S.; Stoyer, M. A.; Tonchev, A. P.; Bhatia, C.; Bhike, M.; Fallin, B.; Gooden, M. E.; Howell, C. R.; Kelley, J. H.; Tornow, W.

    2014-09-01

    One of the aims of the Stockpile Stewardship Program is a reduction of the uncertainties on fission data used for analyzing nuclear test data [1,2]. Fission products such as 147Nd are convenient for determining fission yields because of their relatively high yield per fission (about 2%) and long half-life (10.98 days). A scientific program for measuring fission product yields from 235U,238U and 239Pu targets as a function of bombarding neutron energy (0.1 to 15 MeV) is currently underway using monoenergetic neutron beams produced at the 10 MV Tandem Accelerator at TUNL. Dual-fission chambers are used to determine the rate of fission in targets during activation. Activated targets are counted in highly shielded HPGe detectors over a period of several weeks to identify decaying fission products. To date, data have been collected at neutron bombarding energies 4.6, 9.0, 14.5 and 14.8 MeV. Experimental methods and data reduction techniques are discussed, and some preliminary results are presented.

  16. The SPIDER fission fragment spectrometer for fission product yield measurements

    Energy Technology Data Exchange (ETDEWEB)

    Meierbachtol, K.; Tovesson, F. [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Shields, D. [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Colorado School of Mines, Golden, CO 80401 (United States); Arnold, C. [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Blakeley, R. [University of New Mexico, Albuquerque, NM 87131 (United States); Bredeweg, T.; Devlin, M. [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Hecht, A.A.; Heffern, L.E. [University of New Mexico, Albuquerque, NM 87131 (United States); Jorgenson, J.; Laptev, A. [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Mader, D. [University of New Mexico, Albuquerque, NM 87131 (United States); O' Donnell, J.M.; Sierk, A.; White, M. [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)

    2015-07-11

    The SPectrometer for Ion DEtermination in fission Research (SPIDER) has been developed for measuring mass yield distributions of fission products from spontaneous and neutron-induced fission. The 2E–2v method of measuring the kinetic energy (E) and velocity (v) of both outgoing fission products has been utilized, with the goal of measuring the mass of the fission products with an average resolution of 1 atomic mass unit (amu). The SPIDER instrument, consisting of detector components for time-of-flight, trajectory, and energy measurements, has been assembled and tested using {sup 229}Th and {sup 252}Cf radioactive decay sources. For commissioning, the fully assembled system measured fission products from spontaneous fission of {sup 252}Cf. Individual measurement resolutions were met for time-of-flight (250 ps FWHM), spacial resolution (2 mm FHWM), and energy (92 keV FWHM for 8.376 MeV). Mass yield results measured from {sup 252}Cf spontaneous fission products are reported from an E–v measurement.

  17. Summary Report of Second Research Coordination Meeting on Prompt Fission Neutron Spectra of Major Actinides

    International Nuclear Information System (INIS)

    A summary is given of the Second Research Coordination Meeting on Prompt Fission Neutron Spectra of Actinides. Experimental data and modelling methods on prompt fission neutron spectra were reviewed. Extensive technical discussions held on theoretical methods to calculate prompt fission spectra. Detailed coordinated research proposals have been agreed. Summary reports of selected technical presentations at the meeting are given. The resulting work plan of the Coordinated Research Programme is summarized, along with actions and deadlines. (author)

  18. Energy from nuclear fission(*

    Directory of Open Access Journals (Sweden)

    Ripani M.

    2015-01-01

    Full Text Available The main features of nuclear fission as physical phenomenon will be revisited, emphasizing its peculiarities with respect to other nuclear reactions. Some basic concepts underlying the operation of nuclear reactors and the main types of reactors will be illustrated, including fast reactors, showing the most important differences among them. The nuclear cycle and radioactive-nuclear-waste production will be also discussed, along with the perspectives offered by next generation nuclear assemblies being proposed. The current situation of nuclear power in the world, its role in reducing carbon emission and the available resources will be briefly illustrated.

  19. Energy from nuclear fission()

    Science.gov (United States)

    Ripani, M.

    2015-08-01

    The main features of nuclear fission as physical phenomenon will be revisited, emphasizing its peculiarities with respect to other nuclear reactions. Some basic concepts underlying the operation of nuclear reactors and the main types of reactors will be illustrated, including fast reactors, showing the most important differences among them. The nuclear cycle and radioactive-nuclear-waste production will be also discussed, along with the perspectives offered by next generation nuclear assemblies being proposed. The current situation of nuclear power in the world, its role in reducing carbon emission and the available resources will be briefly illustrated.

  20. Development of a model for calculating the longwave optical properties and surface temperature of a curved venetian blind

    Energy Technology Data Exchange (ETDEWEB)

    Chaiyapinunt, Somsak; Worasinchai, Supakit [Department of Mechanical Engineering, Faculty of Engineering, Chulalongkorn University, Phayathai, Bangkok 10330 (Thailand)

    2009-06-15

    This article is about the development of a mathematical model for calculating the longwave optical properties of a curved venetian blind. The calculated optical properties are used to determine the performance of the glass window installed with a venetian blind in terms of thermal comfort. The blind, whose optical properties are considered nonspecular, is modeled as an effective layer. The effect of slat curvature is included in the developed model. A six surface enclosure formed by two consecutive slats is used to analyze for the longwave optical properties of the effective layer. The longwave optical properties, transmittance, reflectance, absorptance and emittance are developed by using the radiosity method. The steady state energy balance method along with the developed longwave optical properties are used to determine the surface temperature of the effective layer. The empirical expression for the total heat flux from the indoor glass window surface with an adjacent venetian blind is adopted in the developed model. The surface temperature of the blind, which is the key parameter for calculating the thermal performance of glass windows with venetian blinds with respect to thermal comfort, is chosen as the parameter used for the model validation. The predicted surface temperature of the venetian blind is compared with the surface temperature of the venetian blind obtained from the measurement. The agreement between the predicted temperature and the measured temperature is good. (author)

  1. Observation of cold fission in 242Pu spontaneous fission

    International Nuclear Information System (INIS)

    Coincidence γ-ray data from the spontaneous fission of 242Pu were collected at the Lawrence Berkeley Laboratory high purity Ge (HPGe) array, GAMMASPHERE. Data from several cold-fission (0 neutron emission) isotopic pairs were observed and are presented. An interesting trend in the fractional population of cold-fission events was observed and is discussed. Relative yields of Zr-Xe, Sr-Ba, and Mo-Te pairs were measured. The Zr-Xe system has the most complete data set. Some speculations on the trend in the number of neutrons emitted as a function of the mass of the Xe isotope populated are presented. Comparisons between the yields from the spontaneous fission of 242Pu and the yields from thermal-neutron-induced fission of 241Pu are also presented. copyright 1996 The American Physical Society

  2. Microscopic theory of nuclear fission: a review

    Science.gov (United States)

    Schunck, N.; Robledo, L. M.

    2016-11-01

    This article reviews how nuclear fission is described within nuclear density functional theory. A distinction should be made between spontaneous fission, where half-lives are the main observables and quantum tunnelling the essential concept, and induced fission, where the focus is on fragment properties and explicitly time-dependent approaches are often invoked. Overall, the cornerstone of the density functional theory approach to fission is the energy density functional formalism. The basic tenets of this method, including some well-known tools such as the Hartree–Fock–Bogoliubov (HFB) theory, effective two-body nuclear potentials such as the Skyrme and Gogny force, finite-temperature extensions and beyond mean-field corrections, are presented succinctly. The energy density functional approach is often combined with the hypothesis that the time-scale of the large amplitude collective motion driving the system to fission is slow compared to typical time-scales of nucleons inside the nucleus. In practice, this hypothesis of adiabaticity is implemented by introducing (a few) collective variables and mapping out the many-body Schrödinger equation into a collective Schrödinger-like equation for the nuclear wave-packet. The region of the collective space where the system transitions from one nucleus to two (or more) fragments defines what are called the scission configurations. The inertia tensor that enters the kinetic energy term of the collective Schrödinger-like equation is one of the most essential ingredients of the theory, since it includes the response of the system to small changes in the collective variables. For this reason, the two main approximations used to compute this inertia tensor, the adiabatic time-dependent HFB and the generator coordinate method, are presented in detail, both in their general formulation and in their most common approximations. The collective inertia tensor enters also the Wentzel–Kramers–Brillouin (WKB) formula used to

  3. Beta-delayed fission probabilities of transfermium nuclei, involved in the r-process

    Science.gov (United States)

    Panov, I.; Lutostansky, Yu; Thielemann, F.-K.

    2016-01-01

    For the nucleosynthesis of heavy and superheavy nuclei fission becomes very important when the r-process runs in a very high neutron density environment. In part, fission is responsible for the formation of heavy nuclei due to the inclusion of fission products as new seed nuclei (fission cycling). More than that, beta-delayed fission, along with spontaneous fission, is responsible in the late stages of the r-process for the suppression of superheavy element yields. For beta-delayed fission probability calculations a model description of the beta-strength- functions is required. Extended theoretical predictions for astro-physical applications were provided long ago, and new predictions also for superheavy nuclei with uptodate nuclear input are needed. For the further extension of data to heavier transactinides the models of strength- functions should be modified, taking into account more complicated level schemes. In our present calculations the strength-function model is based on the quasi-particle approximation of Finite Fermi Systems Theory. The probabilities of beta-delayed fission and beta-delayed neutron emission are calculated for some transfermium neutron-rich nuclei, and the influence of beta-delayed fission upon superheavy element formation is discussed.

  4. Advanced windows Information System (WIS): A uniform European tool to calculate the thermal and solar properties of windows

    NARCIS (Netherlands)

    Bakker, L.G.; Dijk, H.A.L. van

    1996-01-01

    WIS is a uniform, user friendly, PC-based, European software tool to determine the thermal and solar character-istics of window systems (glazing, frames, solar shading, etc.) and window components. WIS includes databases with component properties and routines for calculation of the thermal-optical i

  5. Ab initio calculations of fundamental properties of SrTe$_{1−x}$O$_x$ alloys

    Indian Academy of Sciences (India)

    J ZEROUAL; S LABIDI; H MERADJI; M LABIDI; F EL HAJ HASSAN

    2016-06-01

    Structural, electronic, optical and thermodynamic properties of the SrTe$_{1−x}$O$_x$ alloys ($0 ≤ x ≤ 1$) in rock-salt phase are calculated using the full potential-linearized augmented plane wave (FP-LAPW) method within density functional theory. The exchange-correlation potential for structural properties was calculated by the standard local density approximation (LDA) and GGA (PBE) and the new form of GGA (WC) which is an improved form of the most popular Perdew–Burke–Ernzerhof (PBE), while for electronic properties, in addition to LDA, GGA corrections; Engel–Vosko GGA (EV-GGA) and modified Becke–Johnson (mBJ) schemes were also applied. The results show that the use of GGA (WC) in our calculations is more appropriate than GGA and LDA and gives a good description of structural properties such as lattice parameters and bulk modulus. Our investigation on the effect of composition on lattice constant, bulk modulus and band gap for ternary alloys shows almost nonlinear dependence on the composition. In addition to FP-LAPW method, the composition dependence of the refractive index and the dielectric constant was studied by different models. On the other hand, the thermodynamic stability of this alloy was investigated by calculating the excess enthalpy of mixing $\\Delta H_m$ as well as the phase diagram.

  6. Microscopic description of fission in neutron-rich plutonium isotopes with the Gogny-D1M energy density functional

    CERN Document Server

    Rodriguez-Guzman, R

    2014-01-01

    The most recent parametrization D1M of the Gogny energy density functional is used to describe fission in the isotopes $^{232-280}$ Pu. We resort to the methodology introduced in our previous studies [Phys. Rev. C \\textbf{88}, 054325 (2013) and Phys. Rev. C \\textbf {89}, 054310 (2014)] to compute the fission paths, collective masses and zero point quantum corrections within the Hartree-Fock-Bogoliubov framework. The systematics of the spontaneous fission half-lives t$_{SF}$, masses and charges of the fragments in Plutonium isotopes is analyzed and compared with available experimental data. We also pay attention to isomeric states, the deformation properties of the fragments as well as to the competition between the spontaneous fission and $\\alpha$-decay modes. The impact of pairing correlations on the predicted t$_{SF}$ values is demonstrated with the help of calculations for $^{232-280}$Pu in which the pairing strengths of the Gogny-D1M energy density functional are modified by 5 $\\%$ and 10 $\\%$, respective...

  7. Microscopic description of fission in neutron-rich plutonium isotopes with the Gogny-D1M energy density functional

    Energy Technology Data Exchange (ETDEWEB)

    Rodriguez-Guzman, R. [Rice University, Department of Physics and Astronomy, Houston, Texas (United States); Rice University, Department of Chemistry, Houston, Texas (United States); Robledo, L.M. [Universidad Autonoma de Madrid, Departamento de Fisica Teorica, Madrid (Spain)

    2014-09-15

    The most recent parametrization D1M of the Gogny energy density functional is used to describe fission in the isotopes {sup 232-280}Pu. We resort to the methodology introduced in our previous studies (Phys. Rev. C 88, 054325 (2013) and Phys. Rev. C 89, 054310 (2014)) to compute the fission paths, collective masses and zero point quantum corrections within the Hartree-Fock-Bogoliubov framework. The systematics of the spontaneous fission half-lives t{sub SF}, masses and charges of the fragments in plutonium isotopes is analyzed and compared with available experimental data. We also pay attention to isomeric states, the deformation properties of the fragments as well as to the competition between the spontaneous fission and α-decay modes. The impact of pairing correlations on the predicted t{sub SF} values is demonstrated with the help of calculations for {sup 232-280}Pu, in which the pairing strengths of the Gogny-D1M energy density functional are modified by 5% and 10%, respectively. We further validate the use of the D1M parametrization through the discussion of the half-lives in {sup 242-262}Fm. Our calculations corroborate that, though the uncertainties in the absolute values of physical observables are large, the Gogny-D1M Hartree-Fock-Bogoliubov framework still reproduces the trends with mass and/or neutron numbers and therefore represents a reasonable starting point to describe fission in heavy nuclear systems from a microscopic point of view. (orig.)

  8. Fission throughout the periodic table

    International Nuclear Information System (INIS)

    The dualistic view of fission and evaporation as two distinct compound nucleus processes is substituted with a unified view in which fission, complex fragment emission, and light particle evaporation are seen as different aspects of a single process. 47 refs., 22 figs

  9. Fission throughout the periodic table

    Energy Technology Data Exchange (ETDEWEB)

    Moretto, L.G.; Wozniak, G.J.

    1989-04-01

    The dualistic view of fission and evaporation as two distinct compound nucleus processes is substituted with a unified view in which fission, complex fragment emission, and light particle evaporation are seen as different aspects of a single process. 47 refs., 22 figs.

  10. First-Principles Calculations of Structural, Elastic and Electronic Properties of Tetragonal HfO2 under Pressure

    Institute of Scientific and Technical Information of China (English)

    刘其军; 刘正堂; 冯丽萍

    2011-01-01

    Structural, elastic and electronic properties of tetragonal Hf02 at applied hydrostatic pressure up to 50 GPa have been investigated using the plane-wave ultrasoft pseudopotential technique based on the first-principles density- functional theory (DFT). The calculated ground-state properties are in good agreement with previous theoretical and experimental data. Six independent elastic constants of tetragonal Hf02 have been calculated at zero pressure and high pressure. From the obtained elastic constants, the bulk, shear and Young's modulus, Poisson's coefficients, acoustic velocity and Debye temperature have been calculated at the applied pressure. Band structure shows that tetragonal Hf02 is an indirect band gap. The variation of the gap versus pressure is well fitted to a quadratic function.

  11. Unraveling Thermal and Dynamical Properties of the Cubic BaVO_3 Perovskite from First-Principles Calculation

    Science.gov (United States)

    Mebrouki, M.; Ouahrani, T.; Çiftci, Y. Öztekin

    2016-07-01

    Using a toolkit of theoretical techniques comprising ab initio density functional theory calculations and quasiharmonic approximation, we investigate temperature dependence of dynamical properties of BaVO_3 perovskite. This interest is triggered by the fact that, recently, it was possible to synthesize a BaVO_3 perovskite, in a cubic phase, at high pressure and temperature. First-principle calculations are achieved thanks to recent development in numerical facilities, especially phonon dispersion curves which are then fully obtained. Elastic constants of the compound are dependent on temperature due to the inevitable anharmonic effects in solids. We show that at low temperature, the full account of the thermal effects incorporating the phonon densities and Sommerfeld model is more appropriate to calculate the thermal properties of a metal.

  12. Ground-State Properties of C, O, and Ne Isotopes in Hartree-Fock-Bogoliubov Calculation with Gogny Interaction

    Institute of Scientific and Technical Information of China (English)

    GUO Lu; ZHAO En-Guang; SAKATA Fumihiko

    2003-01-01

    Ground-state.properties of C, O, and Ne isotopes are described in the framework of Hartree-FockBogoliubov theory with density-dependent finite-range Gogny interaction D1S. We include all the contributions to the Hartree-Fock and pairing field arising from Gogny and Coulomb interaction as well as the center of mass correction in the numerical calculations. These ground-state properties of C, O, and Ne isotopes are compared with available experimental results, Hartree-Fock plus BCS, shell model and relativistic Hartree-Bogoliubov calculations. The agreement between experiments and our theoretical results is pretty well. The predicted drip-line is dependent strongly on the model and effective interaction due to their sensitivity to various theoretical details. The calculations predict no evidence for halo structure predicted for C, O, and Ne isotopes in a previous RHB study.

  13. Electronic and thermoelectric properties of InN studied using ab initio density functional theory and Boltzmann transport calculations

    Energy Technology Data Exchange (ETDEWEB)

    Borges, P. D., E-mail: pdborges@gmail.com, E-mail: lscolfaro@txstate.edu; Scolfaro, L., E-mail: pdborges@gmail.com, E-mail: lscolfaro@txstate.edu [Department of Physics, Texas State University, San Marcos, Texas 78666 (United States)

    2014-12-14

    The thermoelectric properties of indium nitride in the most stable wurtzite phase (w-InN) as a function of electron and hole concentrations and temperature were studied by solving the semiclassical Boltzmann transport equations in conjunction with ab initio electronic structure calculations, within Density Functional Theory. Based on maximally localized Wannier function basis set and the ab initio band energies, results for the Seebeck coefficient are presented and compared with available experimental data for n-type as well as p-type systems. Also, theoretical results for electric conductivity and power factor are presented. Most cases showed good agreement between the calculated properties and experimental data for w-InN unintentionally and p-type doped with magnesium. Our predictions for temperature and concentration dependences of electrical conductivity and power factor revealed a promising use of InN for intermediate and high temperature thermoelectric applications. The rigid band approach and constant scattering time approximation were utilized in the calculations.

  14. Calculation of the transport properties of carbon dioxide. I. Shear viscosity, viscomagnetic effects, and self-diffusion

    Science.gov (United States)

    Bock, Steffen; Bich, Eckard; Vogel, Eckhard; Dickinson, Alan S.; Vesovic, Velisa

    2002-08-01

    Transport properties of pure carbon dioxide have been calculated from the intermolecular potential using the classical trajectory approach. Results are reported for shear viscosity, viscomagnetic coefficients, and self-diffusion in the dilute-gas limit and in the temperature range of 200-1500 K for the three recently proposed carbon dioxide potential energy hypersurfaces. Agreement with the measurements is, in general, within the experimental error. The calculations indicate that the corrections in the second-order approximation and those due to the angular-momentum polarization for the viscosity are small, Bukowski [et al.] potential energy hypersurface (1999) with the experimental viscosity data is consistent with the rigid-rotor assumption made in the calculations being reasonable for the three properties considered.

  15. Vibrational properties of 2H-PbI{sub 2} semiconductors studied via Density Functional Theory calculations

    Energy Technology Data Exchange (ETDEWEB)

    Pedesseau, L., E-mail: laurent.pedesseau@insa.rennes.fr [Université Européenne de Bretagne, INSA, FOTON, UMR CNRS 6082, 20 Avenue des Buttes de Coësmes, F-35708 Rennes (France); Even, J. [Université Européenne de Bretagne, INSA, FOTON, UMR CNRS 6082, 20 Avenue des Buttes de Coësmes, F-35708 Rennes (France); Katan, C. [Université Européenne de Bretagne, INSA, FOTON, UMR CNRS 6082, 20 Avenue des Buttes de Coësmes, F-35708 Rennes (France); CNRS, Institut des Sciences Chimiques de Rennes, UMR 6226, 35042 Rennes (France); Raouafi, F. [Laboratoire de Physico-chimie des matériaux polymères, Institut Préparatoire aux Etudes Scientifiques et Techniques, BP51, 2070 La Marsa (Tunisia); Wei, Y.; Deleporte, E. [Laboratoire de Photonique Quantique et Moléculaire, Ecole Normale Supérieure de Cachan, 61 Avenue du Président Wilson, 94 235 Cachan Cedex (France); Jancu, J.-M. [Université Européenne de Bretagne, INSA, FOTON, UMR CNRS 6082, 20 Avenue des Buttes de Coësmes, F-35708 Rennes (France)

    2013-08-31

    Density Functional Theory is used to study the vibrational properties of 2H-PbI{sub 2} semiconductor. The Born charge tensors are determined. Calculated phonon frequencies at the Brillouin zone center are compared to Raman scattering and IR absorption measurements. The computed Raman spectra show a good agreement with available experimental data. The simulated phonon dispersion curves are compared with triple-axis neutron scattering measurements. - Highlights: ► Symmetry properties of the optical phonons of the 2H-PbI{sub 2} crystal are analysed. ► Born charges and the dynamical matrix are calculated the Brillouin zone center. ► Raman spectra and Phonon dispersion have been compared with experimental results. ► Dielectric tensors are calculated and compared to measurements.

  16. Model-based generation of neutron induced fission yields up to 20 MeV by the GEF code

    International Nuclear Information System (INIS)

    Model-based fission product yields from the fission of various important target nuclides have been calculated for incident neutron energies up to 20 MeV, divided into a 77 energy group structure. The calculations have been performed with two versions of the GEF code, which have been externally coupled to TALYS-1.4. In this application, the TALYS-1.4 code calculates any pre-fission nucleon or gamma emission from the compound nucleus as well as the probabilities of excitation states at the time it undergoes fission. The obtained quantities, fully characterizing the fissioning nucleus, are then passed to GEF, which generates the corresponding primary fission product yields in a Monte Carlo calculation. Cumulative fission product yields have been calculated using these primary fission product yields together with evaluated radioactive decay data as input. The interim and final results from the modelling, i.e. cross-sections, independent and cumulative fission yields, have been compared to experimental data. Important results from this, as well as sensitivities and reliabilities of the models, are discussed in this paper. The objective of this work was to generate energy dependent fission product yields data to serve as a basis for further investigations on potential improvements of evaluated data for nuclear reactor applications, which are beyond the scope of this publication. (author)

  17. Assessment of fission product yields data needs in nuclear reactor applications

    International Nuclear Information System (INIS)

    Studies on the build-up of fission products in fast reactors have been performed, with particular emphasis on the effects related to the physics of the nuclear fission process. Fission product yields, which are required for burn-up calculations, depend on the proton and neutron number of the target nucleus as well as on the incident neutron energy. Evaluated nuclear data on fission product yields are available for all relevant target nuclides in reactor applications. However, the description of their energy dependence in evaluated data is still rather rudimentary, which is due to the lack of experimental fast fission data and reliable physical models. Additionally, physics studies of evaluated JEFF-3.1.1 fission yields data have shown potential improvements, especially for various fast fission data sets of this evaluation. In recent years, important progress in the understanding of the fission process has been made, and advanced model codes are currently being developed. This paper deals with the semi-empirical approach to the description of the fission process, which is used in the GEF code being developed by K.-H. Schmidt and B. Jurado on behalf of the OECD Nuclear Energy Agency, and with results from the corresponding author's diploma thesis. An extended version of the GEF code, supporting the calculation of spectrum weighted fission product yields, has been developed. It has been applied to the calculation of fission product yields in the fission rate spectra of a MOX fuelled sodium-cooled fast reactor. Important results are compared to JEFF-3.1.1 data and discussed in this paper. (authors)

  18. Fifty years with nuclear fission

    International Nuclear Information System (INIS)

    The news of the discovery of nuclear fission, by Otto Hahn and Fritz Strassmann in Germany, was brought to the United States by Niels Bohr in January 1939. Since its discovery, the United States, and the world for that matter, has never been the same. It therefore seemed appropriate to acknowledge the fifieth anniversary of its discovery by holding a topical meeting entitled, ''Fifty Years with Nuclear Fission,'' in the United States during the year 1989. The objective of the meeting was to bring together pioneers of the nuclear industry and other scientists and engineers to report on reminiscences of the past and on the more recent development in fission science and technology. The conference highlighted the early pioneers of the nuclear industry by dedicated a full day (April 26), consisting of two plenary sessions, at the National Academy of Sciences (NAS) in Washington, DC. More recent developments in fission science and technology in addition to historical reflections were topics for two fully days of sessions (April 27 and 28) at the main site of the NIST in Gaithersburg, Maryland. The wide range of topics covered in this Volume 1 by this topical meeting included plenary invited, and contributed sessions entitled: Preclude to the First Chain Reaction -- 1932 to 1942; Early Fission Research -- Nuclear Structure and Spontaneous Fission; 50 Years of Fission, Science, and Technology; Nuclear Reactors, Secure Energy for the Future; Reactors 1; Fission Science 1; Safeguards and Space Applications; Fission Data; Nuclear Fission -- Its Various Aspects; Theory and Experiments in Support of Theory; Reactors and Safeguards; and General Research, Instrumentation, and By-Product. The individual papers have been cataloged separately

  19. Theoretical calculations of thermophysical properties of single-wall carbon nanotube bundles

    Institute of Scientific and Technical Information of China (English)

    Miao Ting-Ting; Song Meng-Xuan; Ma Wei-Gang; Zhang Xing

    2011-01-01

    Carbon nanotube bundles are promising thermal interfacial materials due to their excellent thermal and mechanical characteristics. In this study, the phonon dispersion relations and density of states of the single-wall carbon nanotube bundles are calculated by using the force constant model. The calculation results show that the inter-tube interaction leads to a significant frequency raise of the low frequency modes. To verify the applied calculation method, the specific heat of a single single-wall carbon nanotube is calculated first based on the obtained phonon dispersion relations and the results coincide well with the experimental data. Moreover, the specific heat of the bundles is calculated and exhibits a slight reduction at low temperatures in comparison with that of the single tube. The thermal conductivity of the bundles at low temperatures is calculated by using the ballistic transport model. The calculation results indicate that the inter-tube interaction, i.e. van der Waals interaction, hinders heat transfer and cannot be neglected at extremely low temperatures. For (5, 5) bundles, the relative difference of the thermal conductivity caused by ignoring inter-tube effect reaches the maximum value of 26% around 17 K, which indicates the significant inter-tube interaction effect on the thermal conductivity at low temperatures.

  20. Fission modes in charged-particle induced fission

    Energy Technology Data Exchange (ETDEWEB)

    Matthies, A.; Kotte, R.; Seidel, W.; Stary, F.; Wohlfarth, D. (Zentralinstitut fuer Kernforschung, Rossendorf bei Dresden (German Democratic Republic))

    1990-12-01

    The population of the three fission modes predicted by Brosa's multi-channel fission model for the uranium region was studied in different fissioning systems. They were produced bombarding {sup 232}Th and {sup 238}U targets by light charged particles with energies slightly above the Coulomb barrier. Though the maximum excitation energy of the compound nucleus amounted to about 22 MeV, the influences of various spherical and deformed nuclear shells on the mass and total kinetic energy distributions of fission fragments are still pronounced. The larger variances of the total kinetic energy distributions compared to those of thermal neutron induced fission were explained by temperature dependent fluctuations of the amount and velocity of alteration of the scission point elongation of the fissioning system. From the ratio of these variances the portion of the potential energy dissipated among intrinsic degrees of freedom before scission was deduced for the different fission channels. It was found that the excitation remaining after pre-scission neutron emission is mainly transferred into intrinsic heat and less into pre-scission kinetic energy. (orig.).

  1. Influence of the shell structure of colliding nuclei in fusion-fission reactions

    Science.gov (United States)

    Litnevsky, V. L.; Pashkevich, V. V.; Kosenko, G. I.; Ivanyuk, F. A.

    2012-03-01

    We describe the fusion-fission processes within a two-stage reaction model. In the first stage (the approach phase) we calculate the properties of the system at the touching point. In the second stage we describe the evolution of the compact system. It is assumed that in the approach process the colliding ions are oriented “nose to nose”; i.e., their symmetry axes coincide. The distributions at the touching point obtained at the first step are used as the initial conditions for the evolution of a compact system. Both the approach phase and the evolution of the compact system are described in terms of Langevin equations for the collective coordinates (deformation parameters). At both stages the shell structure of the colliding ions and that of the compound nucleus are taken into account. Within this model we obtain information on the touching probability and on the observables measured in the fusion-fission reactions (mass and energy distributions of the fission fragments, the touching and fusion cross sections, and the evaporation residue cross sections). Results obtained for the reactions 16,18O+208Pb→224,226Th and 48Ca+208Pb→256No, involving nuclei that are spherical in their ground state, are compared with the available experimental data.

  2. First-principle calculations on the structural and electronic properties of hard C{sub 11}N{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Li, Dongxu, E-mail: lidongxu@hqu.edu.cn [College of Materials Science and Engineering, Huaqiao University, Xiamen 361021 (China); Shi, Jiancheng; Lai, Mengling; Li, Rongkai [College of Materials Science and Engineering, Huaqiao University, Xiamen 361021 (China); Yu, Dongli [State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004 (China)

    2014-09-15

    A graphite-like C{sub 11}N{sub 4} model was built by stacking graphene and a C{sub 3}N{sub 4} triazine layer and simulated by first principle calculations, which transfers to a diamond-like structure under high pressure. The structural, mechanical, and electronic properties of both materials were calculated. The elastic constants of both materials satisfy the Born-criterion. Furthermore, no imaginary frequencies were observed in phonon calculations. The diamond-like C{sub 11}N{sub 4} is semiconducting and consists of polyhedral and hollow C–N cages. The Vickers hardness of diamond-like C{sub 11}N{sub 4} was calculated to be 58 GPa. The phase transformation from graphite-like to diamond-like C{sub 11}N{sub 4} is proposed to occur at approximately 27.2 GPa based on the pressure-dependent enthalpy.

  3. First-principles calculations for the elastic properties of Ni-base model superalloys:Ni/Ni_3Al multilayers

    Institute of Scientific and Technical Information of China (English)

    Wang Yun-Jiang; Wang Chong-Yu

    2009-01-01

    A model system consisting of Ni[001](100)/Ni_3Al[001](100)multi-layers are studied using the density functional theory in order to explore the elastic properties of single crystal Ni-based superalloys. Simulation results are consistent with the experimental observation that rafted Ni-base superalloys virtually possess a cubic symmetry. The convergence of the elastic properties with respect to the thickness of the multilayers are tested by a series of multilayers from 2γ'+2γto 10γ'+10γ atomic layers. The elastic properties axe found to vary little with the increase of the multilayer's thickness. A Ni/Ni_3Al multilayer with 10γ'+10γatomic layers(3.54 nm)can be used to simulate the mechanical properties of Ni-base model superalloys. Our calculated elastic constants, bulk modulus, orientation-dependent shear modulus and Young's modulus. as well as the Zener anisotropy factor are all compatible with the measured results of Ni. base model superalloys R1 and the advanced commercial superalloys TMS-26.CMSX-4 at a low temperature. The mechanical properties as a function of the γ' phase volume fraction are calculated by varying the proportion of theγ andγ'phasein the multilayers. Besides, the mechanical properties of two-phase Ni/Ni_3A1 multilayer call be well predicted by the Voigt-Reuss-Hill rule of mixtures.

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

    Science.gov (United States)

    Saitov, Ilnur

    2015-06-01

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

  5. Microscopic modeling of mass and charge distributions in the spontaneous fission of 240Pu

    CERN Document Server

    Sadhukhan, Jhilam; Schunck, Nicolas

    2016-01-01

    In this letter, we outline a methodology to calculate microscopically mass and charge distributions of spontaneous fission yields. We combine the multi-dimensional minimization of collective action for fission with stochastic Langevin dynamics to track the relevant fission paths from the ground-state configuration up to scission. The nuclear potential energy and collective inertia governing the tunneling motion are obtained with nuclear density functional theory in the collective space of shape deformations and pairing. We obtain a quantitative agreement with experimental data and find that both the charge and mass distributions in the spontaneous fission of 240Pu are sensitive both to the dissipation in collective motion and to adiabatic characteristics.

  6. Role of energy cost in the yield of cold ternary fission of 252Cf

    Indian Academy of Sciences (India)

    P V Kunhikrishnan; K P Santhosh

    2013-01-01

    The energy costs in the cold ternary fission of 252Cf for various light charged particle emission are calculated by includingWong's correction for Coulomb potential. Energy cost is found to be higher in cold fission than in normal fission. It is found that energy cost always increases with decrease in experimental yield in all the light charged particle emissions. The higher ground state deformation of the fragments, the odd–even effect and the enhanced yield in the octupole region observed in cold fission are found to be consistent with the concept of energy cost.

  7. Calculation of 2-temperature plasma thermo-physical properties considering condensed phases: application to CO2-CH4 plasma: part 1. Composition and thermodynamic properties

    Science.gov (United States)

    Wu, Yi; Chen, Zhexin; Rong, Mingzhe; Cressault, Yann; Yang, Fei; Niu, Chunping; Sun, Hao

    2016-10-01

    As the first part of this series of papers, a new calculation method for composition and thermodynamic properties of 2-temperature plasma considering condensed species under local chemical equilibrium (LCE) and local phase equilibrium assumption is presented. The 2-T mass action law and chemical potential are used to determine the composition of multiphase system. The thermo-physical properties of CO2-CH4 mixture, which may be a possible substitution for SF6, are calculated by this method as an example. The influence of condensed graphite, non-LTE effect, mixture ratio and pressure on the thermo-physical properties has been discussed. The results will serve as reliable reference data for computational simulation of CO2-CH4 plasmas.

  8. Energy-Dependent Fission Q Values Generalized for All Actinides

    Energy Technology Data Exchange (ETDEWEB)

    Vogt, R

    2008-09-25

    We generalize Madland's parameterization of the energy release in fission to obtain the dependence of the fission Q values on incident neutron energy, E{sub n}, for all major and minor actinides. These Q(E{sub n}) parameterizations are included in the ENDL2008 release. This paper describes calculations of energy-dependent fission Q values based on parameterizations of the prompt energy release in fission [1], developed by Madland [1] to describe the prompt energy release in neutron-induced fission of {sup 235}U, {sup 238}U, and {sup 239}Pu. The energy release is then related to the energy deposited during fission so that experimentally measurable quantities can be used to obtain the Q values. A discussion of these specific parameterizations and their implementation in the processing code for Monte Carlo neutron transport, MCFGEN, [2] is described in Ref. [3]. We extend this model to describe Q(E) for all actinides, major and minor, in the Evaluated Nuclear Data Library (ENDL) 2008 release, ENDL2008.

  9. Study of Pre-equilibrium Fission Based on Diffusion Model

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    In terms of numerical method of Smoluchowski equation the behavior of fission process in diffusion model has been described and analyzed, including the reliance upon time, as well as the deformation parameters at several nuclear temperatures in this paper. The fission rates and the residual probabilities inside the saddle point are calculated for fissile nucleus n+238 U reaction and un-fissile nucleus p+208 Pb reaction. The results indicate that there really exists a transient fission process, which means that the pre-equilibrium fission should be taken into account for the fissile nucleus at the high temperature. Oppositely, the pre-equilibrium fission could be neglected for the un-fissile nucleus. In the certain case the overshooting phenomenon of the fission rates will occur, which is mainly determined by the diffusive current at the saddle point. The higher the temperature is, the more obvious the overshooting phenomenon is. However, the emissions of the light particles accompanying the diffusion process may weaken or vanish the overshooting phenomenon.

  10. Contributions to the theory of fission neutron emission

    International Nuclear Information System (INIS)

    This report gives a compilation of recent work performed at Technical University, Dresden by D. Seeliger, H. Maerten and A. Ruben on the topic of fission neutron emission. In the first paper calculated fission neutron spectra are presented using the temperature distribution model FINESSE for fissioning actinide nuclei. In the second paper, starting from a general energy balance, Terrell's approach is generalized to describe average fragment energies as a function of incident energy; trends of fragment energy data in the Th-Pu region are well reproduced. In the third contribution, prompt fission neutron spectra and fragment characteristics for spontaneous fission of even Pu-isotopes are presented and discussed in comparison with experimental data using a phenomenological scission point model including temperature dependent shell effects. In the fourth paper, neutron multiplicities and energy spectra as well as average fragment energies for incident energies from threshold to 20 MeV (including multiple-chance fission) for U-238 are compared with traditional data representations. (author). Refs, figs and tabs

  11. Electronic transport properties of fullerene functionalized carbon nanotubes: Ab initio and tight-binding calculations

    DEFF Research Database (Denmark)

    Fürst, Joachim Alexander; Hashemi, J.; Markussen, Troels;

    2009-01-01

    Fullerene functionalized carbon nanotubes-NanoBuds-form a novel class of hybrid carbon materials, which possesses many advantageous properties as compared to the pristine components. Here, we report a theoretical study of the electronic transport properties of these compounds. We use both ab init...

  12. Spontaneous fission of superheavy nucleus $^{286}$Fl

    CERN Document Server

    Poenaru, Dorin N

    2016-01-01

    The decimal logarithm of spontaneous fission half-life of the superheavy nucleus $^{286}$Fl experimentally determined is $\\log_{10} T_f^{exp} (s) = -0.632$. We present a method to calculate the half-life based on the cranking inertia and the deformation energy, functions of two independent surface coordinates, using the best asymmetric two center shell model. In the first stage we study the statics. At a given mass asymmetry up to about $\\eta=0.5$ the potential barrier has a two hump shape, but for larger $\\eta$ it has only one hump. The touching point deformation energy versus mass asymmetry shows the three minima, produced by shell effects, corresponding to three decay modes: spontaneous fission, cluster decay and $\\alpha$~decay. The least action trajectory is determined in the plane $(R,\\eta)$ where $R$ is the separation distance of the fission fragments and $\\eta$ is the mass asymmetry. We may find a sequence of several trajectories one of which gives the least action. The parametrization with two deforma...

  13. Time dependent particle emission from fission products

    Energy Technology Data Exchange (ETDEWEB)

    Holloway, Shannon T [Los Alamos National Laboratory; Kawano, Toshihiko [Los Alamos National Laboratory; Moller, Peter [Los Alamos National Laboratory

    2010-01-01

    Decay heating following nuclear fission is an important factor in the design of nuclear facilities; impacting a variety of aspects ranging from cooling requirements to shielding design. Calculations of decay heat, often assumed to be a simple product of activity and average decay product energy, are complicated by the so called 'pandemonium effect'. Elucidated in the 1970's this complication arises from beta-decays feeding high-energy nuclear levels; redistributing the available energy between betas and gammas. Increased interest in improving the theoretical predictions of decay probabilities has been, in part, motivated by the recent experimental effort utilizing the Total Absorption Gamma-ray Spectrometer (TAGS) to determine individual beta-decay transition probabilities to individual nuclear levels. Accurate predictions of decay heating require a detailed understanding of these transition probabilities, accurate representation of particle decays as well as reliable predictions of temporal inventories from fissioning systems. We will discuss a recent LANL effort to provide a time dependent study of particle emission from fission products through a combination of Quasiparticle Random Phase Approximation (QRPA) predictions of beta-decay probabilities, statistical Hauser-Feshbach techniques to obtain particle and gamma-ray emissions in statistical Hauser-Feshbach and the nuclear inventory code, CINDER.

  14. Absolute fission rate measurement of 238U induced by 14 MeV neutrons penetrated composite material

    International Nuclear Information System (INIS)

    In order to prove the model calculation method and parameter, the 238U absolute fission rate in the case of 14 MeV neutrons penetrating through the special composite material was measured by minitype slab uranium fission chambers. The measuring spots are distributed in the surface of iron ball hull along the different position of equator. The calculated results are compared with the experiment results. The total error of measured 238U absolute fission rate is 6.1%. (author)

  15. Dispersion of the Neutron Emission in U{sup 235} Fission

    Science.gov (United States)

    Feynman, R. P.; de Hoffmann, F.; Serber, R.

    1955-01-01

    Equations are developed which allow the calculation of the average number of neutrons per U{sup235} fission from experimental measurements. Experimental methods are described, the results of which give a value of (7.8 + 0.6){sup ½} neutrons per U{sup 235} thermal fission.

  16. New fission fragment distributions and r-process origin of the rare-earth elements

    CERN Document Server

    Goriely, S; Lemaitre, J -F; Panebianco, S; Dubray, N; Hilaire, S; Bauswein, A; Janka, H -Thomas

    2013-01-01

    Neutron star (NS) merger ejecta offer a viable site for the production of heavy r-process elements with nuclear mass numbers A > 140. The crucial role of fission recycling is responsible for the robustness of this site against many astrophysical uncertainties, but calculations sensitively depend on nuclear physics. In particular the fission fragment yields determine the creation of 110 140.

  17. Evaluation and compilation of fission product yields 1993

    International Nuclear Information System (INIS)

    This document is the latest in a series of compilations of fission yield data. Fission yield measurements reported in the open literature and calculated charge distributions have been used to produce a recommended set of yields for the fission products. The original data with reference sources, and the recommended yields axe presented in tabular form. These include many nuclides which fission by neutrons at several energies. These energies include thermal energies (T), fission spectrum energies (F), 14 meV High Energy (H or HE), and spontaneous fission (S), in six sets of ten each. Set A includes U235T, U235F, U235HE, U238F, U238HE, Pu239T, Pu239F, Pu241T, U233T, Th232F. Set B includes U233F, U233HE, U236F, Pu239H, Pu240F, Pu241F, Pu242F, Th232H, Np237F, Cf252S. Set C includes U234F, U237F, Pu240H, U234HE, U236HE, Pu238F, Am241F, Am243F, Np238F, Cm242F. Set D includes Th227T, Th229T, Pa231F, Am241T, Am241H, Am242MT, Cm245T, Cf249T, Cf251T, Es254T. Set E includes Cf250S, Cm244S, Cm248S, Es253S, Fm254S, Fm255T, Fm256S, Np237H, U232T, U238S. Set F includes Cm243T, Cm246S, Cm243F, Cm244F, Cm246F, Cm248F, Pu242H, Np237T, Pu240T, and Pu242T to complete fission product yield evaluations for 60 fissioning systems in all. This report also serves as the primary documentation for the second evaluation of yields in ENDF/B-VI released in 1993

  18. Data summary report for fission product release test VI-4

    International Nuclear Information System (INIS)

    This was the fourth in a series of high-temperature fission product release tests in a vertical test apparatus. The test specimen, a 15.2-cm-long section of a fuel rod from the BR3 reactor in Belgium, had been irradiated to a burnup of 47 MWd/kg. In simulation of a severe accident in a light-water reactor, it was heated in hydrogen in a hot cell-mounted test apparatus to a maximum test temperature of 2400 K for a period of 20 min. The released fission products were collected on components designed to facilitate sampling and analysis. On-line radioactivity measurements and posttest inspection revealed that the fuel had partially collapsed at about the time the cladding melted. Based on fission product inventories measured in the fuel or calculated by ORIGEN2, analyses of test components showed total releases from the fuel of 85% for 85Kr, 106Ru, 3.9% for 125Sb, 96% for both 134Cs and 137Cs, and 13% for 154Eu. Large fractions of the released fission products (up to 96% of the 154Eu) were retained in the furnace. Small release fractions for several other fission products -- Rb, Br, Sr, Te, I, and Ba -- were detected also. In addition, very small amounts of fuel material -- uranium and plutonium -- were released. Total mass release from the furnace to the collection system, which included fission products, fuel material, and structural materials, was 0.40g, with 40% of this material being deposited as vapor and 60% of it being collected as aerosols. The results from this test were compared with previous tests in this series and with an in-pile test at similar conditions at Sandia National Laboratories. There was no indication that the mode of heating (fission heat vs radiant heat) significantly affected fission product release. 24 refs., 25 figs., 14 tabs

  19. Evaluation and compilation of fission product yields 1993

    Energy Technology Data Exchange (ETDEWEB)

    England, T.R.; Rider, B.F.

    1995-12-31

    This document is the latest in a series of compilations of fission yield data. Fission yield measurements reported in the open literature and calculated charge distributions have been used to produce a recommended set of yields for the fission products. The original data with reference sources, and the recommended yields axe presented in tabular form. These include many nuclides which fission by neutrons at several energies. These energies include thermal energies (T), fission spectrum energies (F), 14 meV High Energy (H or HE), and spontaneous fission (S), in six sets of ten each. Set A includes U235T, U235F, U235HE, U238F, U238HE, Pu239T, Pu239F, Pu241T, U233T, Th232F. Set B includes U233F, U233HE, U236F, Pu239H, Pu240F, Pu241F, Pu242F, Th232H, Np237F, Cf252S. Set C includes U234F, U237F, Pu240H, U234HE, U236HE, Pu238F, Am241F, Am243F, Np238F, Cm242F. Set D includes Th227T, Th229T, Pa231F, Am241T, Am241H, Am242MT, Cm245T, Cf249T, Cf251T, Es254T. Set E includes Cf250S, Cm244S, Cm248S, Es253S, Fm254S, Fm255T, Fm256S, Np237H, U232T, U238S. Set F includes Cm243T, Cm246S, Cm243F, Cm244F, Cm246F, Cm248F, Pu242H, Np237T, Pu240T, and Pu242T to complete fission product yield evaluations for 60 fissioning systems in all. This report also serves as the primary documentation for the second evaluation of yields in ENDF/B-VI released in 1993.

  20. Structural, electronic, optical, elastic properties and Born effective charges of monoclinic HfO2 from first-principles calculations

    International Nuclear Information System (INIS)

    First-principles calculations of structural, electronic, optical, elastic, mechanical properties, and Born effective charges of monoclinic HfO2 are performed with the plane-wave pseudopotential technique based on the density-functional theory. The calculated structural properties are consistent with the previous theoretical and experimental results. The electronic structure reveals that monoclinic HfO2 has an indirect band gap. The analyses of density of states and Mulliken charges show mainly covalent nature in Hf-O bonds. Optical properties, including the dielectric function, refractive index, extinction coefficient, reflectivity, absorption coefficient, loss function, and optical conductivity each as a function of photon energy are calculated and show an optical anisotropy. Moreover, the independent elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, compressibility, Lamé constant, sound velocity, Debye temperature, and Born effective charges of monoclinic HfO2 are obtained, which may help to understand monoclinic HfO2 for future work. (condensed matter: electronic structure, electrical, magnetic, and optical properties)