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Sample records for calculated fission properties

  1. Calculated fission properties of the heaviest elements

    International Nuclear Information System (INIS)

    Moeller, P.; Nix, J.R.; Swiatecki, W.J.

    1986-09-01

    A quantitative calculation is presented that shows where high-kinetic-energy symmetric fission occurs and why it is associated with a sudden and large decrease in fission half-lives. The study is based on calculations of potential-energy surfaces in the macroscopic-microscopic model and a semi-empirical model for the nuclear inertia. For the macroscopic part a Yukawa-plus-exponential model is used and for the microscopic part a folded-Yukawa single-particle potential is used. The three-quadratic-surface parameterization generates 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. The results of the calculations in terms of potential-energy surfaces and fission half-lives are presented for heavy even nuclei. The surfaces are displayed in the form of contour diagrams as functions of two moments of the shape. 53 refs., 15 figs., 1 tab

  2. Fission properties of superheavy nuclei for r -process calculations

    Science.gov (United States)

    Giuliani, Samuel A.; Martínez-Pinedo, Gabriel; Robledo, Luis M.

    2018-03-01

    We computed a new set of static fission properties suited for r -process calculations. The potential energy surfaces and collective inertias of 3640 nuclei in the superheavy region are obtained from self-consistent mean-field calculations using the Barcelona-Catania-Paris-Madrid energy density functional. The fission path is computed as a function of the quadrupole moment by minimizing the potential energy and exploring octupole and hexadecapole deformations. The spontaneous fission lifetimes are evaluated employing different schemes for the collective inertias and vibrational energy corrections. This allows us to explore the sensitivity of the lifetimes to those quantities together with the collective ground-state energy along the superheavy landscape. We computed neutron-induced stellar reaction rates relevant for r -process nucleosynthesis using the Hauser-Feshbach statistical approach and study the impact of collective inertias. The competition between different reaction channels including neutron-induced rates, spontaneous fission, and α decay is discussed for typical r -process conditions.

  3. Equilibrium fission model calculations

    International Nuclear Information System (INIS)

    Beckerman, M.; Blann, M.

    1976-01-01

    In order to aid in understanding the systematics of heavy ion fission and fission-like reactions in terms of the target-projectile system, bombarding energy and angular momentum, fission widths are calculated using an angular momentum dependent extension of the Bohr-Wheeler theory and particle emission widths using angular momentum coupling

  4. Fission neutron multiplicity calculations

    International Nuclear Information System (INIS)

    Maerten, H.; Ruben, A.; Seeliger, D.

    1991-01-01

    A model for calculating neutron multiplicities in nuclear fission is presented. It is based on the solution of the energy partition problem as function of mass asymmetry within a phenomenological approach including temperature-dependent microscopic energies. Nuclear structure effects on fragment de-excitation, which influence neutron multiplicities, are discussed. Temperature effects on microscopic energy play an important role in induced fission reactions. Calculated results are presented for various fission reactions induced by neutrons. Data cover the incident energy range 0-20 MeV, i.e. multiple chance fission is considered. (author). 28 refs, 13 figs

  5. Transport properties of fission product vapors

    International Nuclear Information System (INIS)

    Im, K.H.; Ahluwalia, R.K.

    1983-07-01

    Kinetic theory of gases is used to calculate the transport properties of fission product vapors in a steam and hydrogen environment. Provided in tabular form is diffusivity of steam and hydrogen, viscosity and thermal conductivity of the gaseous mixture, and diffusivity of cesium iodide, cesium hydroxide, diatomic tellurium and tellurium dioxide. These transport properties are required in determining the thermal-hydraulics of and fission product transport in light water reactors

  6. 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)

  7. Computer program FPIP-REV calculates fission product inventory for U-235 fission

    Science.gov (United States)

    Brown, W. S.; Call, D. W.

    1967-01-01

    Computer program calculates fission product inventories and source strengths associated with the operation of U-235 fueled nuclear power reactor. It utilizes a fission-product nuclide library of 254 nuclides, and calculates the time dependent behavior of the fission product nuclides formed by fissioning of U-235.

  8. Model for fission-product calculations

    International Nuclear Information System (INIS)

    Smith, A.B.

    1984-01-01

    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

  9. On the calculation of multi-group fission spectrum vectors

    International Nuclear Information System (INIS)

    Mueller, E.Z.

    1984-05-01

    In this report, the problem of calculating fission spectrum vectors in a consistent manner is formulated. The practical implications of using fission spectrum vectors in multi-group transport calculations are also addressed. The significance of the weighting spectra used for the calculation of fission spectrum vectors is illustrated for the case of a simple neutronic assembly

  10. Fission properties of the heaviest elements

    International Nuclear Information System (INIS)

    Moller, P.; Nix, R.

    1995-01-01

    The authors discuss fission properties of the heaviest elements. In particular they focus on stability with respect to spontaneous fission and on the prospects of extending the region of known nuclei beyond the peninsula of currently known nuclides

  11. Calculated apparent yields of rare gas fission products

    International Nuclear Information System (INIS)

    Delucchi, A.A.

    1975-01-01

    The apparent fission yield of the rare gas fission products from four mass chains is calculated as a function of separation time for six different fissioning systems. A plot of the calculated fission yield along with a one standard deviation error band is given for each rare gas fission product and for each fissioning system. Those parameters in the calculation that were major contributors to the calculated standard deviation at each separation time were identified and the results presented on a separate plot. To extend the usefulness of these calculations as new and better values for the input parameters become available, a third plot was generated for each system which shows how sensitive the derived fission yield is to a change in any given parameter used in the calculation. (U.S.)

  12. The MCEF code for nuclear evaporation and fission calculations

    International Nuclear Information System (INIS)

    Deppman, A.; Pina, S.R. de; Likhachev, V.P.; Mesa, J.; Arruda-Neto, J.D.T.; Rodriguez, O.; Goncalves, M.

    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)

  13. Fission yield covariance generation and uncertainty propagation through fission pulse decay heat calculation

    International Nuclear Information System (INIS)

    Fiorito, L.; Diez, C.J.; Cabellos, O.; Stankovskiy, A.; Van den Eynde, G.; Labeau, P.E.

    2014-01-01

    Highlights: • Fission yield data and uncertainty comparison between major nuclear data libraries. • Fission yield covariance generation through Bayesian technique. • Study of the effect of fission yield correlations on decay heat calculations. • Covariance information contribute to reduce fission pulse decay heat uncertainty. - Abstract: Fission product yields are fundamental parameters in burnup/activation calculations and the impact of their uncertainties was widely studied in the past. Evaluations of these uncertainties were released, still without covariance data. Therefore, the nuclear community expressed the need of full fission yield covariance matrices to be able to produce inventory calculation results that take into account the complete uncertainty data. State-of-the-art fission yield data and methodologies for fission yield covariance generation were researched in this work. Covariance matrices were generated and compared to the original data stored in the library. Then, we focused on the effect of fission yield covariance information on fission pulse decay heat results for thermal fission of 235 U. Calculations were carried out using different libraries and codes (ACAB and ALEPH-2) after introducing the new covariance values. Results were compared with those obtained with the uncertainty data currently provided by the libraries. The uncertainty quantification was performed first with Monte Carlo sampling and then compared with linear perturbation. Indeed, correlations between fission yields strongly affect the uncertainty of decay heat. Eventually, a sensitivity analysis of fission product yields to fission pulse decay heat was performed in order to provide a full set of the most sensitive nuclides for such a calculation

  14. Thermodynamic cycle calculations for a pumped gaseous core fission reactor

    International Nuclear Information System (INIS)

    Kuijper, J.C.; Van Dam, H.

    1991-01-01

    Finite and 'infinitesimal' thermodynamic cycle calculations have been performed for a 'solid piston' model of a pumped Gaseous Core Fission Reactor with dissociating reactor gas, consisting of Uranium, Carbon and Fluorine ('UCF'). In the finite cycle calculations the influence has been investigated of several parameters on the thermodynamics of the system, especially on the attainable direct (nuclear to electrical) energy conversion efficiency. In order to facilitate the investigation of the influence of dissociation, a model gas, 'Modelium', was developed, which approximates, in a simplified, analytical way, the dissociation behaviour of the 'real' reactor gas. Comparison of the finite cycle calculation results with those of a so-called infinitesimal Otto cycle calculation leads to the conclusion that the conversion efficiency of a finite cycle can be predicted, without actually performing the finite cycle calculation, with reasonable accuracy, from the so-called 'infinitesimal efficiency factor', which is determined only by the thermodynamic properties of the reactor gas used. (author)

  15. Sensitivity and uncertainty analysis for fission product decay heat calculations

    International Nuclear Information System (INIS)

    Rebah, J.; Lee, Y.K.; Nimal, J.C.; Nimal, B.; Luneville, L.; Duchemin, B.

    1994-01-01

    The calculated uncertainty in decay heat due to the uncertainty in basic nuclear data given in the CEA86 Library, is presented. Uncertainties in summation calculation arise from several sources: fission product yields, half-lives and average decay energies. The correlation between basic data is taken into account. The uncertainty analysis were obtained for thermal-neutron-induced fission of U235 and Pu239 in the case of burst fission and irradiation time. The calculated decay heat in this study is compared with experimental results and with new calculation using the JEF2 Library. (from authors) 6 figs., 19 refs

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

    International Nuclear Information System (INIS)

    Jubaidah; Kurniadi, Rizal

    2015-01-01

    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 c ), mean of left curve (μ L ) and mean of right curve (μ R ), deviation of left curve (σ L ) and deviation of right curve (σ 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

  17. 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

  18. ELSA: A simplified code for fission product release calculations

    International Nuclear Information System (INIS)

    Manenc, H.; Notley, M.J.

    1996-01-01

    During a light water reactor severe accident, fission products are released from the overheated core as it progressively degrades. A new computer module named ELSA is being developed to calculate fission product release. The authors approach is to model the key phenomena, as opposed to more complete mechanistic approaches. Here they present the main features of the module. Different release mechanisms have been identified and are modeled in ELSA, depending on fission product volatility: diffusion seems to govern the release of the highly volatile species if fuel oxidation is properly accounted for, whereas mass transport governs that of lower volatility fission products and fuel volatilization that of the practically involatile species

  19. 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.

  20. Trajectory calculations for the ternary cold fission of 252Cf

    International Nuclear Information System (INIS)

    Misicu, S.

    1998-01-01

    We compute the final kinetic energies of the fragments emitted in the light charged particle accompanied by cold fission of 252 Cf taking into account the deformation and the finite-size effects of the fragments and integrating the equations of motion for a three-body system subjected only to Coulomb forces. The initial conditions for the trajectory calculations were derived in the framework of a deformed cluster model which includes also the effect due to the absorbative nuclear part. Although the distributions of initial kinetic energies are rather broad we show that in cold fission the initial conditions can be better determined than in the usual spontaneous fission

  1. An application program for fission product decay heat calculations

    International Nuclear Information System (INIS)

    Pham, Ngoc Son; Katakura, Jun-ichi

    2007-10-01

    The precise knowledge of decay heat is one of the most important factors in safety design and operation of nuclear power facilities. Furthermore, decay heat data also play an important role in design of fuel discharges, fuel storage and transport flasks, and in spent fuel management and processing. In this study, a new application program, called DHP (Decay Heat Power program), has been developed for exact decay heat summation calculations, uncertainty analysis, and for determination of the individual contribution of each fission product. The analytical methods were applied in the program without any simplification or approximation, in which all of linear and non-linear decay chains, and 12 decay modes, including ground state and meta-stable states, are automatically identified, and processed by using a decay data library and a fission yield data file, both in ENDF/B-VI format. The window interface of the program is designed with optional properties which is very easy for users to run the code. (author)

  2. Fission cross-section calculations and the multi-modal fission model

    International Nuclear Information System (INIS)

    Hambsch, F.J.

    2004-01-01

    New, self consistent, neutron-induced reaction cross section calculations for 235,238 U, 237 Np have been performed. The statistical model code STATIS was improved to take into account the multimodality of the fission process. The three most dominant fission modes, the two asymmetric standards I (S1) and standard II (S2) modes and the symmetric superlong (SL) mode have been taken into account. De-convoluted fission cross sections for those modes for 235,238 U(n,f) and 237 Np(n,f) based on experimental branching ratios, were calculated for the first time up to the second chance fission threshold. For 235 U(n,f), the calculations being made up to 28 MeV incident neutron energy, higher fission chances have been considered. This implied the need for additional calculations for the neighbouring isotopes. As a side product also mass yield distributions could be calculated at energies hitherto not accessible by experiment. Experimental validation of the predictions is being envisaged

  3. Fission properties of very heavy actinides

    International Nuclear Information System (INIS)

    Hoffman, D.C.

    1979-01-01

    The existing data on neutron-emission, kinetic-energy and mass distributions, and half-lives for spontaneous fission of the heavy actinides are reviewed. A comparison of the data for the Fm isotopes with heavier and lighter nuclides suggests that the properties of the heavy Fm isotopes may be unique and can qualitatively be explained on the basis of fragment shell effects, i.e., symmetric fission results in two fragments with configurations close to the doubly magic 132 Sn nucleus. The effect of excitation energy and the use of systematics and theoretical predictions of fission properties and half-lives in the identification of new heavy element isotopes is discussed. 54 references

  4. On the Calculation of the Fast Fission Factor

    Energy Technology Data Exchange (ETDEWEB)

    Almgren, B

    1960-06-15

    Definitions of the fast fission factor {epsilon} are discussed. Different methods of calculation of {epsilon} are compared. Group constants for one - , two- and three-group calculations have been evaluated using the best obtainable basic data. The effects of back-scattering, coupling and (n,2n) reactions are discussed.

  5. Map of calculated radioactivity of fission product, (4)

    International Nuclear Information System (INIS)

    Takeda, Tsuneo

    1978-07-01

    The overall radioactivities of fission products depending on irradiation time and cooling time were calculated for 18 different neutron fluxes, which are presented in contour maps and tables. Irradiation condition etc. are the followings: neutron flux (n sub(th)) 1 x 10 12 - 6.8 x 10 14 n/cm 2 /sec, uranium quantity 1 mole (6 x 10 23 atoms, ca. 271 g UO 2 ), U-235 enrichment 2.7%, irradiation time 60. - 6 x 10 7 sec (1 min - 1.9 y), cooling time 0. and 60. - 6 x 10 7 sec (1 min - 1.9 y). The enrichment value represents those for LWRs. To calculate the overall radioactivities, 595 fission product nuclides were introduced. Overall radioactivities calculations were made for 68,000 combinations of irradiation time, cooling time and neutron flux. The many complex decay chains of fission products were treated with CODAC-No.6 computer code. (author)

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

    International Nuclear Information System (INIS)

    Isao Murata; Shoichi Shido; Masayuki Matsunaka; Keitaro Kondo; Hiroyuki Miyamaru

    2006-01-01

    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

  7. Calculation of fission gases internal pressure in nuclear fuel rods

    International Nuclear Information System (INIS)

    Vasconcelos Santana, M. de.

    1981-12-01

    Models concerning the principal phenomena, particularly thermal expansion, fuel swelling, densification, reestructuring, relocation, mechanical strain, fission gas production and release, direct or indirectly important to calculate the internal pressure in nuclear fuel rods were analysed and selected. Through these analyses a computer code was developed to calculate fuel pin internal pressure evolution. Three different models were utilized to calculate the internal pressure in order to select the best and the most conservative estimate. (Author) [pt

  8. Calculation of vapor pressure of fission product fluorides and oxyfluorides

    International Nuclear Information System (INIS)

    Roux, J.P.

    1976-03-01

    The equilibrium diagrams of the condensed phases - solid and liquid - and vapor phase are collected for the principal fluorides and oxyfluorides of fission product elements (atomic number from 30 to 66). These diagrams are used more particularly in fuel reprocessing by fluoride volatility process. Calculations and curves (vapor pressure in function of temperature) are processed using a computer program given in this report [fr

  9. 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)

  10. Uncertainty of decay heat calculations originating from errors in the nuclear data and the yields of individual fission products

    International Nuclear Information System (INIS)

    Rudstam, G.

    1979-01-01

    The calculation of the abundance pattern of the fission products with due account taken of feeding from the fission of 235 U, 238 U, and 239 Pu, from the decay of parent nuclei, from neutron capture, and from delayed-neutron emission is described. By means of the abundances and the average beta and gamma energies the decay heat in nuclear fuel is evaluated along with its error derived from the uncertainties of fission yields and nuclear properties of the inddividual fission products. (author)

  11. PHYSICOCHEMICAL PROPERTY CALCULATIONS

    Science.gov (United States)

    Computer models have been developed to estimate a wide range of physical-chemical properties from molecular structure. The SPARC modeling system approaches calculations as site specific reactions (pKa, hydrolysis, hydration) and `whole molecule' properties (vapor pressure, boilin...

  12. Fission fragment simulation of fusion neutron radiation effects on bulk mechanical properties

    International Nuclear Information System (INIS)

    Van Konynenburg, R.A.; Mitchell, J.B.; Guinan, M.W.; Stuart, R.N.; Borg, R.J.

    1976-01-01

    This research demonstrates the feasibility of using homogeneously-generated fission fragments to simulate high-fluence fusion neutron damage in niobium tensile specimens. This technique makes it possible to measure radiation effects on bulk mechanical properties at high damage states, using conveniently short irradiation times. The primary knock-on spectrum for a fusion reactor is very similar to that produced by fission fragments, and nearly the same ratio of gas atoms to displaced atoms is produced in niobium. The damage from fission fragments is compared to that from fusion neutrons and fission reactor neutrons in terms of experimentally measured yield strength increase, transmission electron microscopy (TEM) observations, and calculated damage energies

  13. Study on the calculation method of source term from fission products

    International Nuclear Information System (INIS)

    Zhou Jing; Gong Quan; Qiu Haifeng

    2014-01-01

    As a major part of radioactive nuclides, fission products play an important role in nuclear power plant design. The paper analyzes the calculation model of core activity inventory, the model of fission products releasing from the pellets to RCS, the balance model of fission products in RCS, and then proves them by calculation of the typical pressurized water reactor. The model is proved applicable for calculating fission products of pressurized water reactors. (authors)

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

    International Nuclear Information System (INIS)

    Nix, J.R.; Sierk, A.J.

    1984-01-01

    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

  15. Fission decay properties of nuclear giant multipole resonances

    International Nuclear Information System (INIS)

    Dias, H.; Arruda Neto, J.D.T.; Hussein, M.S.; Carlson, B.V.

    1986-05-01

    The statistical fission decay properties of the giant dipole, quadrupole and monopole resonances in 236 U are investigated with the aid of the Hauser-Feshbach model. It is found, contrary to several recent claims, that the GQR fission decay probability is as large as that of the GDR, at energies higher than the fission barrier. At energies close to the f.b., the GQR fission probability is found to be appreciably larger than that of the GDR. The GMR fission probability follows closely that of the GQR. (Author) [pt

  16. Automatic fission source convergence criteria for Monte Carlo criticality calculations

    International Nuclear Information System (INIS)

    Shim, Hyung Jin; Kim, Chang Hyo

    2005-01-01

    The Monte Carlo criticality calculations for the multiplication factor and the power distribution in a nuclear system require knowledge of stationary or fundamental-mode fission source distribution (FSD) in the system. Because it is a priori unknown, so-called inactive cycle Monte Carlo (MC) runs are performed to determine it. The inactive cycle MC runs should be continued until the FSD converges to the stationary FSD. Obviously, if one stops them prematurely, the MC calculation results may have biases because the followup active cycles may be run with the non-stationary FSD. Conversely, if one performs the inactive cycle MC runs more than necessary, one is apt to waste computing time because inactive cycle MC runs are used to elicit the fundamental-mode FSD only. In the absence of suitable criteria for terminating the inactive cycle MC runs, one cannot but rely on empiricism in deciding how many inactive cycles one should conduct for a given problem. Depending on the problem, this may introduce biases into Monte Carlo estimates of the parameters one tries to calculate. The purpose of this paper is to present new fission source convergence criteria designed for the automatic termination of inactive cycle MC runs

  17. Fission properties of odd-A nuclei in a mean field framework

    International Nuclear Information System (INIS)

    Perez-Martin, S.; Robledo, L.M.

    2009-01-01

    Theoretical tools at the level of the mean field approximation are used to explore the spontaneous fission properties of odd-A nuclei. The tools rely on the equal (or uniform) filling approximation to deal with the unpaired nucleon in a time-reversal preserving manner. Realistic calculations have been carried out with the finite range Gogny force D1S, which was tailored to reasonably reproduce fission properties in the actinides. The preliminary results obtained for the nucleus 235 U are analyzed and the physical origin for the hindrance factor for the spontaneous fission half life is discussed. (author)

  18. Map of calculated radioactivity of fission product, 3

    International Nuclear Information System (INIS)

    Takeda, Tsuneo

    1977-02-01

    In this work, the radioactivities of fission products were calculated and summarized in contour maps and tables depending on irradiation and cooling times. The irradiation condition and other parameters used for the present calculation are shown in the followings. Neutron flux (N sub(th)): 3x10 13 n/sec/cm 2 Atom number of uranium: 1 mole (6x10 23 , ca. 271 gUO 2 ) Enrichment of U-235: 2.7% Range of irradiation time: 60-6x10 7 sec (ca. 1.9 y) Range of cooling time: 60-6x10 7 sec (ca. 1.9 y). Values of the neutron flux and the enrichment treated here are representative for common LWRs. The maps and tables of 560 nuclides are divided and compiled into the following three volumes. Vol. I: Maps of radioactivity of overall total, element total and each nuclide (Ni - Zr), Vol. II: Maps of radioactivity of each nuclide (Nb - Sb), Vol. III: Maps of radioactivity of each nuclide (Te - Tm). (auth.)

  19. Map of calculated radioactivity of fission product, (1)

    International Nuclear Information System (INIS)

    Takeda, Tsuneo

    1977-02-01

    In this work, the radioactivities of fission products were calculated and summarized in contour maps and tables depending on irradiation and cooling times. The irradiation condition and other parameters used for the present calculation are shown in the followings. Neutron flux (N sub(th)): 3x10 13 n/sec/cm 2 Atom number of uranium: 1 mole (6x10 23 , ca. 271 gUO 2 ) Enrichment of U-235: 2.7% Range of irradiation time: 60-6x10 7 sec (ca. 1.9 y) Range of cooling time: 60-6x10 7 sec (ca. 1.9 y). Values of the neutron flux and the enrichment treated here are representative for common LWRs. The maps and tables of 560 nuclides are divided and compiled into the following three volumes. Vol. I Maps of radioactivity of overall total, element total and each nuclide (Ni - Zr) Vol. II Maps of radioactivity of each nuclide (Nb - Sb) Vol. III Maps of radioactivity of each nuclide (Te - Tm) (auth.)

  20. Map of calculated radioactivity of fission product, 2

    International Nuclear Information System (INIS)

    Takeda, Tsuneo

    1977-02-01

    In this work, the radioactivities of fission products were calculated and summarized in contour maps and tables depending on irradiation and cooling times. The irradiation condition and other parameters used for the present calculation are shown in the followings. Neutron flux (N sub(th)): 3x10 13 n/sec/cm 2 Atom number of uranium: 1 mole (6x10 23 , ca. 271 gUO 2 ) Enrichment of U-235: 2.7% Range of irradiation time: 60-6x10 7 sec (ca. 1.9 y) Range of cooling time: 60-6x10 7 sec (ca. 1.9 y). Values of the neutron flux and the enrichment treated here are representative for common LWRs. The maps and tables of 560 nuclides are divided and compiled into the following three volumes. Vol. I: Maps of radioactivity of overall total, element total and each nuclide (Ni - Zr), Vol. II: Maps of radioactivity of each nuclide (Nb - Sb), Vol. III: Maps of radioactivity of each nuclide (Te - Tm). (auth.)

  1. FISPRO: a simplified computer program for general fission product formation and decay calculations

    International Nuclear Information System (INIS)

    Jiacoletti, R.J.; Bailey, P.G.

    1979-08-01

    This report describes a computer program that solves a general form of the fission product formation and decay equations over given time steps for arbitrary decay chains composed of up to three nuclides. All fission product data and operational history data are input through user-defined input files. The program is very useful in the calculation of fission product activities of specific nuclides for various reactor operational histories and accident consequence calculations

  2. Recent improvements in the calculation of prompt fission neutron spectra: Preliminary results

    International Nuclear Information System (INIS)

    Madland, D.G.; LaBauve, R.J.; Nix, J.R.

    1989-01-01

    We consider three topics in the refinement and improvement of our original calculations of prompt fission neutron spectra. These are an improved calculation of the prompt fission neutron spectrum N(E) from the spontaneous fission of 252 Cf, a complete calculation of the prompt fission neutron spectrum matrix N(E,E n ) from the neutron-induced fission of 235 U, at incident neutron energies ranging from 0 to 15 MeV, and an assessment of the scission neutron component of the prompt fission neutron spectrum. Preliminary results will be presented and compared with experimental measurements and an evaluation. A suggestion is made for new integral cross section measurements. (author). 45 refs, 12 figs, 1 tab

  3. Application of dynamic pseudo fission products and actinides for accurate burnup calculations

    Energy Technology Data Exchange (ETDEWEB)

    Hoogenboom, J.E.; Leege, P.F.A. de [Technische Univ. Delft (Netherlands). Interfacultair Reactor Inst.; Kloosterman, J.L.

    1996-09-01

    The introduction of pseudo fission products for accurate fine-group spectrum calculations during burnup is discussed. The calculation of the density of the pseudo nuclides is done before each spectrum calculation from the actual densities and their cross sections of all nuclides to be lumped into a pseudo fission product. As there are also many actinides formed in the fuel during its life cycle, a pseudo actinide with fission cross section is also introduced. From a realistic burnup calculation it is demonstrated that only a few fission products and actinides need to be included explicitly in a spectrum calculation. All other fission products and actinides can be accurately represented in the pseudo nuclides. (author)

  4. Calculation of Fission Observables Through Event-by-Event Simulation

    Energy Technology Data Exchange (ETDEWEB)

    Randrup, J; Vogt, R

    2009-06-04

    The increased interest in more exclusive fission observables has demanded more detailed models. We present here a new computational model, FREYA, that aims to met this need by producing large samples of complete fission events from which any observable of interest can then be extracted consistently, including arbitrary correlations. The various model assumptions are described and the potential utility of the model is illustrated by means of several novel correlation observables.

  5. Fission product model for lattice calculation of high conversion boiling water reactor

    International Nuclear Information System (INIS)

    Iijima, S.; Yoshida, T.; Yamamoto, T.

    1988-01-01

    A high precision fission product model for boiling water reactor (BWR) lattice calculation was developed, which consists of 45 nuclides to be treated explicitly and one nonsaturating pseudo nuclide. This model is applied to a high conversion BWR lattice calculation code. From a study based on a three-energy-group calculation of fission product poisoning due to full fission products and explicitly treated nuclides, the multigroup capture cross sections and the effective fission yields of the pseudo nuclide are determined, which do not depend on fuel types or reactor operating conditions for a good approximation. Apart from nuclear data uncertainties, the model and the derived pseudo nuclide constants would predict the fission product reactivity within an error of 0.1% Δk at high burnup

  6. Calculating the mass distribution of heavy nucleus fission product by neutrons

    International Nuclear Information System (INIS)

    Gudkov, A.N.; Koldobskij, A.B.; Kolobashkin, V.M.; Semenova, E.V.

    1981-01-01

    The technique of calculating the fission product mass yields by neutrons which are necessary for performing nucleus physical calculations in designing nuclear reactor cores is considered. The technique is based on the approximation of fission product mass distribution over the whole mass range by five Gauss functions. New analytical expressions for determining energy weights of used gaussians are proposed. The results of comparison of experimental data with calculated values for fission product mass obtained for reference processes in the capacity of which the fission reactions are chosen: 233 U, 235 U fission by thermal neutrons, 232 Th, 233 U, 235 U, 238 U by fission spectrum neutrons and 14 MeV neutrons and for 232 Th fission reactions by 11 MeV neutrons and 238 U by 7.7 MeV neutrons. On the basis of the analysis of results obtained the conclusion is drawn on a good agreement of fission product mass yield calculation values obtained using recommended values of mass distribution parameters with experimental data [ru

  7. Pion-induced fission of 209Bi and 119Sn: measurements, calculations, analyses and comparison

    International Nuclear Information System (INIS)

    Rana, M.A.; Sher, G.; Manzoor, S.; Shehzad, M.I.

    2011-01-01

    Cross-sections for the π - -induced fission of 209 Bi and 119 Sn 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 252 Cf. 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 209 Bi target nuclei whereas it is indigent for the case of 119 Sn. 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 119 Sn and 209 Bi is analyzed employing a newly defined parameter geometric-size-normalized fission cross-section (χ f g ). It is found that the collective nuclear excitations, which may lead to fission, become more probable for both 209 Bi and 119 Sn nuclei with increasing energy of negative pions from 500 to 1665 MeV. (author)

  8. Prediction of fission mass-yield distributions based on cross section calculations

    International Nuclear Information System (INIS)

    Hambsch, F.-J.; G.Vladuca; Tudora, Anabella; Oberstedt, S.; Ruskov, I.

    2005-01-01

    For the first time, fission mass-yield distributions have been predicted based on an extended statistical model for fission cross section calculations. In this model, the concept of the multi-modality of the fission process has been incorporated. The three most dominant fission modes, the two asymmetric standard I (S1) and standard II (S2) modes and the symmetric superlong (SL) mode are taken into account. De-convoluted fission cross sections for S1, S2 and SL modes for 235,238 U(n, f) and 237 Np(n, f), based on experimental branching ratios, were calculated for the first time in the incident neutron energy range from 0.01 to 5.5 MeV providing good agreement with the experimental fission cross section data. The branching ratios obtained from the modal fission cross section calculations have been used to deduce the corresponding fission yield distributions, including mean values also for incident neutron energies hitherto not accessible to experiment

  9. HLW disposal by fission reactors; calculation of trans-mutation rate and recycle

    International Nuclear Information System (INIS)

    Mulyanto

    1997-01-01

    Transmutation of MA (Minor actinide) and LLFPS (long-lived fission products) into stable nuclide or short-lived isotopes by fission reactors seem to become an alternative technology for HLW disposal. in this study, transmutation rate and recycle calculation were developed in order to evaluate transmutation characteristics of MA and LLFPs in the fission reactors. inventory of MA and LLFPs in the transmutation reactors were determined by solving of criticality equation with 1-D cylindrical geometry of multigroup diffusion equations at the beginning of cycle (BOC). transmutation rate and burn-up was determined by solving of depletion equation. inventory of MA and LLFPs was calculated for 40 years recycle. From this study, it was concluded that characteristics of MA and LLFPs in the transmutation reactors can be evaluated by recycle calculation. by calculation of transmutation rate, performance of fission reactor for transmutation of MA or LLFPs can be discussed

  10. MADNIX a code to calculate prompt fission neutron spectra and average prompt neutron multiplicities

    International Nuclear Information System (INIS)

    Merchant, A.C.

    1986-03-01

    A code has been written and tested on the CDC Cyber-170 to calculate the prompt fission neutron spectrum, N(E), as a function of both the fissioning nucleus and its excitation energy. In this note a brief description of the underlying physical principles involved and a detailed explanation of the required input data (together with a sample output for the fission of 235 U induced by 14 MeV neutrons) are presented. Weisskopf's standard nuclear evaporation theory provides the basis for the calculation. Two important refinements are that the distribution of fission-fragment residual nuclear temperature and the cooling of the fragments as neutrons are emitted approximately taken into account, and also the energy dependence of the cross section for the inverse process of compound nucleus formation is included. This approach is then used to calculate the average number of prompt neutrons emitted per fission, v-bar p . At high excitation energies, where fission is still possible after neutron emission, the consequences of the competition between first, second and third chance fission on N(E) and v-bar p are calculated. Excellent agreement with all the examples given in the original work of Madland and Nix is obtained. (author) [pt

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

    International Nuclear Information System (INIS)

    Armstrong, T.W.; Cloth, P.; Filges, D.; Neef, R.D.

    1983-07-01

    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.)

  12. MCNP6 Fission Cross Section Calculations at Intermediate and High Energies

    OpenAIRE

    Mashnik, Stepan G.; Sierk, Arnold J.; Prael, Richard E.

    2013-01-01

    MCNP6 has been Validated and Verified (V&V) against intermediate- and high-energy fission cross-section experimental data. An error in the calculation of fission cross sections of 181Ta and a few nearby target nuclei by the CEM03.03 event generator in MCNP6 and a "bug: in the calculation of fission cross sections with the GENXS option of MCNP6 while using the LAQGSM03.03 event generator were detected during our V&V work. After fixing both problems, we find that MCNP6 using CEM03.03 and LAQGSM...

  13. Fission properties of actinide nuclei from proton-induced fission at 26.5 and 62.9 MeV incident proton energies

    International Nuclear Information System (INIS)

    Demetriou, P.; Keutgen, Th.; Prieels, R.; El Masri, Y.

    2010-01-01

    Fission properties of proton-induced fission on 232 Th, 237 Np, 238 U, 239 Pu, and 241 Am targets, measured at the Louvain-la-Neuve cyclotron facility at proton energies of 26.5 and 62.9 MeV, are compared with the predictions of the state-of-the-art nuclear reaction code talys. The code couples the multimodal random neck-rupture model with the pre-equilibrium exciton and statistical models to predict fission fragment mass yields, pre- and post-scission neutron multiplicities, and total fission cross sections in a consistent approach. The sensitivity of the calculations to the input parameters of the code and possible improvements are discussed in detail.

  14. 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.

  15. An assessment of fission product data for decay power calculation in fast reactors

    International Nuclear Information System (INIS)

    Sridharan, M.S.; Murthy, K.P.N.

    1987-01-01

    A review of our present capability at IGC, Kalpakkam to predict fission product decay power in fast reactors is presented. This is accomplished by comparing our summation calculations with the calculations of others and the reported experimental measurements. Our calculations are based on Chandy code developed at our Centre. The fission product data base of Chandy is essentially drawn from the yield data compiled by Crouch (1977) and the data on halflives etc. compiled by Tobias (1973). In general, we find good agreement amongst the different calculations (within ±5%) and our calculations also compare well with experimental measurements of AKIAMA et al and MURPHY et al

  16. Nuclear data requirements for fission reactor neutronics calculations

    International Nuclear Information System (INIS)

    Finck, P.

    1998-01-01

    The paper discusses current European nuclear data measurement and evaluation requirements for fission reactor technology applications and problems involved in meeting the requirements. Reference is made to the NEA High Priority Nuclear Data Request List and to the production of the new JEFF-3 library of evaluated nuclear data. There are requirements for both differential (or basic) nuclear data measurements and for different types of integral measurement critical facility measurements and isotopic sample irradiation measurements. Cross-section adjustment procedures are being used to take into account the simpler types of integral measurement, and to define accuracy needs for evaluated nuclear data

  17. Beta-delayed fission and neutron emission calculations for the actinide cosmochronometers

    International Nuclear Information System (INIS)

    Meyer, B.S.; Howard, W.M.; Mathews, G.J.; Takahashi, K.; Moeller, P.; Leander, G.A.

    1989-01-01

    The Gamow-Teller beta-strength distributions for 19 neutron-rich nuclei, including ten of interest for the production of the actinide cosmochronometers, are computed microscopically with a code that treats nuclear deformation explicitly. The strength distributions are then used to calculate the beta-delayed fission, neutron emission, and gamma deexcitation probabilities for these nuclei. Fission is treated both in the complete damping and WKB approximations for penetrabilities through the nuclear potential-energy surface. The resulting fission probabilities differ by factors of 2 to 3 or more from the results of previous calculations using microscopically computed beta-strength distributions around the region of greatest interest for production of the cosmochronometers. The indications are that a consistent treatment of nuclear deformation, fission barriers, and beta-strength functions is important in the calculation of delayed fission probabilities and the production of the actinide cosmochronometers. Since we show that the results are very sensitive to relatively small changes in model assumptions, large chronometric ages for the Galaxy based upon high beta-delayed fission probabilities derived from an inconsistent set of nuclear data calculations must be considered quite uncertain

  18. 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)

  19. 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)

    1998-12-31

    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)

  20. Optimal systematics of single-humped fission barriers for statistical calculations

    International Nuclear Information System (INIS)

    Mashnik, S.G.

    1993-01-01

    A systematic comparison of the existing phenomenological approaches and models for describing single-humped fast-computing fission barriers are given. The experimental data on excitation energy dependence of the fissility of compound nuclei are analyzed in the framework of the statistical approach by using different models for fission barriers, shell and pairing corrections and level-density parameter in order to identify their reliability and region of applicability for Monte Carlo calculations of evaporative cascades. The energy dependence of fission cross-sections for reactions induced by intermediate energy protons has been analyzed in the framework of the cascade-exiton model. 53 refs., 15 figs., 3 tabs

  1. Reliable method for fission source convergence of Monte Carlo criticality calculation with Wielandt's method

    International Nuclear Information System (INIS)

    Yamamoto, Toshihiro; Miyoshi, Yoshinori

    2004-01-01

    A new algorithm of Monte Carlo criticality calculations for implementing Wielandt's method, which is one of acceleration techniques for deterministic source iteration methods, is developed, and the algorithm can be successfully implemented into MCNP code. In this algorithm, part of fission neutrons emitted during random walk processes are tracked within the current cycle, and thus a fission source distribution used in the next cycle spread more widely. Applying this method intensifies a neutron interaction effect even in a loosely-coupled array where conventional Monte Carlo criticality methods have difficulties, and a converged fission source distribution can be obtained with fewer cycles. Computing time spent for one cycle, however, increases because of tracking fission neutrons within the current cycle, which eventually results in an increase of total computing time up to convergence. In addition, statistical fluctuations of a fission source distribution in a cycle are worsened by applying Wielandt's method to Monte Carlo criticality calculations. However, since a fission source convergence is attained with fewer source iterations, a reliable determination of convergence can easily be made even in a system with a slow convergence. This acceleration method is expected to contribute to prevention of incorrect Monte Carlo criticality calculations. (author)

  2. Preliminary neutronics calculation of fusion-fission hybrid reactor breeding spent fuel assembly

    International Nuclear Information System (INIS)

    Ma Xubo; Chen Yixue; Gao Bin

    2013-01-01

    The possibility of using the fusion-fission hybrid reactor breeding spent fuel in PWR was preliminarily studied in this paper. According to the fusion-fission hybrid reactor breeding spent fuel characteristics, PWR assembly including fusion-fission hybrid reactor breeding spent fuel was designed. The parameters such as fuel temperature coefficient, moderator temperature coefficient and their variation were investigated. Results show that the neutron properties of uranium-based assembly and hybrid reactor breeding spent fuel assembly are similar. The design of this paper has a smaller uniformity coefficient of power at the same fissile isotope mass percentage. The results will provide technical support for the future fusion-fission hybrid reactor and PWR combined with cycle system. (authors)

  3. Calculated leaching of certain fission products from a cylinder of French glass

    International Nuclear Information System (INIS)

    Blomqvist, G.

    1977-07-01

    The probable total leaching of the most important fission products and actinides have been tabulated for a cylinder of French HLW glass with approximately 9 percent fission products. The calculations cover the period between 30 and 10000 years after removal from the reactor. The cylinder is of the type planned for the introduction of the HLW into Swedish crystalline rocks. All the components are supposed to have the same leach rate. The calculations also include the probable thickness of eroded glass layer/year. (author)

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

    International Nuclear Information System (INIS)

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

    1999-01-01

    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 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

  5. Cluster expression in fission and fusion in high-dimensional macroscopic-microscopic calculations

    International Nuclear Information System (INIS)

    Iwamoto, Akira; Ichikawa, Takatoshi; Moller, Peter; Sierk, Arnold J.

    2004-01-01

    We discuss the relation between the fission-fusion potential-energy surfaces of very heavy nuclei and the formation process of these nuclei in cold-fusion reactions. In the potential-energy surfaces, we find a pronounced valley structure, with one valley corresponding to the cold-fusion reaction, the other to fission. As the touching point is approached in the cold-fusion entrance channel, an instability towards dynamical deformation of the projectile occurs, which enhances the fusion cross section. These two 'cluster effects' enhance the production of superheavy nuclei in cold-fusion reactions, in addition to the effect of the low compound-system excitation energy in these reactions. Heavy-ion fusion reactions have been used extensively to synthesize heavy elements beyond actinide nuclei. In order to proceed further in this direction, we need to understand the formation process more precisely, not just the decay process. The dynamics of the formation process are considerably more complex than the dynamics necessary to interpret the spontaneous-fission decay of heavy elements. However, before implementing a full dynamical description it is useful to understand the basic properties of the potential-energy landscape encountered in the initial stages of the collision. The collision process and entrance-channel landscape can conveniently be separated into two parts, namely the early-stage separated system before touching and the late-stage composite system after touching. The transition between these two stages is particularly important, but not very well understood until now. To understand better the transition between the two stages we analyze here in detail the potential energy landscape or 'collision surface' of the system both outside and inside the touching configuration of the target and projectile. In Sec. 2, we discuss calculated five-dimensional potential-energy landscapes inside touching and identify major features. In Sec. 3, we present calculated

  6. Fission theory and actinide fission data

    Energy Technology Data Exchange (ETDEWEB)

    Michaudon, A.

    1975-06-01

    The understanding of the fission process has made great progress recently, as a result of the calculation of fission barriers, using the Strutinsky prescription. Double-humped shapes were obtained for nuclei in the actinide region. Such shapes could explain, in a coherent manner, many different phenomena: fission isomers, structure in near-threshold fission cross sections, intermediate structure in subthreshold fission cross sections and anisotropy in the emission of the fission fragments. A brief review of fission barrier calculations and relevant experimental data is presented. Calculations of fission cross sections, using double-humped barrier shapes and fission channel properties, as obtained from the data discussed previously, are given for some U and Pu isotopes. The fission channel theory of A. Bohr has greatly influenced the study of low-energy fission. However, recent investigation of the yields of prompt neutrons and γ rays emitted in the resonances of {sup 235}U and {sup 239}Pu, together with the spin determination for many resonances of these two nuclei cannot be explained purely in terms of the Bohr theory. Variation in the prompt neutron and γ-ray yields from resonance to resonance does not seem to be due to such fission channels, as was thought previously, but to the effect of the (n,γf) reaction. The number of prompt fission neutrons and the kinetic energy of the fission fragments are affected by the energy balance and damping or viscosity effects in the last stage of the fission process, from saddle point to scission. These effects are discussed for some nuclei, especially for {sup 240}Pu.

  7. Calculational study for criticality safety data of fissionable actinides

    International Nuclear Information System (INIS)

    Nojiri, Ichiro; Fukasaku, Yasuhiro.

    1997-01-01

    This study has been carried out to obtain basic criticality safety characteristics of minor actinides nuclides. Criticality safety data of minor actinides nuclides have been surveyed through public literatures. Critical mass of seven nuclides, Np-237, Am-241, Am-242m, Am-243, Cm-243, Cm-244 and Cm-245, have been calculated by using two code systems of criticality safety analysis, SCALE-4 and MCNP4A, under some material and reflector conditions. Some applicable cross-section libraries have been used for each code systems. Calculated data have been compared with each other and with published data. The results of this comparison shows that there is no discrepancy within the computational codes and the calculated data is strongly depend on the cross-section library. (author)

  8. First and second chance fission calculations for actinides and related topics

    International Nuclear Information System (INIS)

    Maino, G.; Menapace, E.; Motta, M.; Ventura, A.

    1980-01-01

    First and second chance contributions to neutron induced fission cross sections in an energy range of interest for reactor applications (E/sub n/less than or equal to 13 MeV) were obtained by extensive and consistent calculations for 241 Am; moreover, a simplified semiempirical approach was applied to 235 U and 239 Pu

  9. Inclusion of temperature dependence of fission barriers in statistical model calculations

    International Nuclear Information System (INIS)

    Newton, J.O.; Popescu, D.G.; Leigh, J.R.

    1990-08-01

    The temperature dependence of fission barriers has been interpolated from the results of recent theoretical calculations and included in the statistical model code PACE2. It is shown that the inclusion of temperature dependence causes significant changes to the values of the statistical model parameters deduced from fits to experimental data. 21 refs., 2 figs

  10. Fission barrier theory and its application to the calculation of actinide neutron cross-sections

    International Nuclear Information System (INIS)

    Lynn, J.E.

    1980-01-01

    The lectures discuss the possibilities and realisations of applying nuclear fission theory to the calculation of unknown nuclear data required for applications, principally in the nuclear power field. A brief description of the fundamentals of fission theory, the nature of the potential energy surface in the deformation plane, and of the inertial tensor, is given, and the accuracy of the theoretical calculations is discussed. It is concluded that it is impracticable to obtain required quantities such as neutron cross-sections from such fundamental calculations at present. On the other hand the fundamental theory reveals a wealth of phenomenological aspects of the fission process which can be incorporated into nuclear reaction theory. It is then shown how reaction theory thus extended to take correct account of the structured (''double-humped'') fission barrier can be used to parametrise the barrier by analysis of experimental data, and subsequently to calculate new data. Descriptions of computer programmes and illustrations of the application of the methods to actual physical examples are included in this account. (author)

  11. Fission-fragment and neutron data traced back to the macroscopic and microscopic properties of the fissioning systems

    Directory of Open Access Journals (Sweden)

    Schmidt K.-H.

    2010-10-01

    Full Text Available A new model description of fission-fragment yields and prompt neutron emission is developed. The yields of the different fission channels and their properties are attributed to the number of relevant states above the potential-energy landscape on the fission path at the moment of dynamical freeze-out, which is specific to the collective coordinate considered. The model combines well established ideas with novel concepts. The separability principle of macroscopic properties of the compound nucleus and microscopic properties of the fragments strongly reduces the number of model parameters and assures a high predictive power. The recently discovered energy-sorting mechanism in superfluid nuclear dynamics determines the sharing of intrinsic excitation energy at scission and the enhancement of even-odd structure in asymmetric splits.

  12. Fission products detection in irradiated TRIGA fuel by means of gamma spectroscopy and MCNP calculation.

    Science.gov (United States)

    Cagnazzo, M; Borio di Tigliole, A; Böck, H; Villa, M

    2018-05-01

    Aim of this work was the detection of fission products activity distribution along the axial dimension of irradiated fuel elements (FEs) at the TRIGA Mark II research reactor of the Technische Universität (TU) Wien. The activity distribution was measured by means of a customized fuel gamma scanning device, which includes a vertical lifting system to move the fuel rod along its vertical axis. For each investigated FE, a gamma spectrum measurement was performed along the vertical axis, with steps of 1 cm, in order to determine the axial distribution of the fission products. After the fuel elements underwent a relatively short cooling down period, different fission products were detected. The activity concentration was determined by calibrating the gamma detector with a standard calibration source of known activity and by MCNP6 simulations for the evaluation of self-absorption and geometric effects. Given the specific TRIGA fuel composition, a correction procedure is developed and used in this work for the measurement of the fission product Zr 95 . This measurement campaign is part of a more extended project aiming at the modelling of the TU Wien TRIGA reactor by means of different calculation codes (MCNP6, Serpent): the experimental results presented in this paper will be subsequently used for the benchmark of the models developed with the calculation codes. Copyright © 2018 Elsevier Ltd. All rights reserved.

  13. Burn-up calculation of fusion-fission hybrid reactor using thorium cycle

    International Nuclear Information System (INIS)

    Shido, S.; Matsunaka, M.; Kondo, K.; Murata, I.; Yamamoto, Y.

    2006-01-01

    A burn-up calculation system has been developed to estimate performance of blanket in a fusion-fission hybrid reactor which is a fusion reactor with a blanket region containing nuclear fuel. In this system, neutron flux is calculated by MCNP4B and then burn-up calculation is performed by ORIGEN2. The cross-section library for ORIGEN2 is made from the calculated neutron flux and evaluated nuclear data. The 3-dimensional ITER model was used as a base fusion reactor. The nuclear fuel (reprocessed plutonium as the fission materials mixed with thorium as the fertile materials), transmutation materials (minor actinides and long-lived fission products) and tritium breeder were loaded into the blanket. Performances of gas-cooled and water-cooled blankets were compared with each other. As a result, the proposed reactor can meet the requirement for TBP and power density. As far as nuclear waste incineration is concerned, the gas-cooled blanket has advantages. On the other hand, the water cooled-blanket is suited to energy production. (author)

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

    International Nuclear Information System (INIS)

    Mitenkova, E.; Novikov, N.

    2014-01-01

    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)

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

    International Nuclear Information System (INIS)

    Naumov, V.A.; Rozin, S.G.; Ehl'perin, T.I.

    1976-01-01

    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

  16. Transient coupled calculations of the Molten Salt Fast Reactor using the Transient Fission Matrix approach

    Energy Technology Data Exchange (ETDEWEB)

    Laureau, A., E-mail: laureau.axel@gmail.com; Heuer, D.; Merle-Lucotte, E.; Rubiolo, P.R.; Allibert, M.; Aufiero, M.

    2017-05-15

    Highlights: • Neutronic ‘Transient Fission Matrix’ approach coupled to the CFD OpenFOAM code. • Fission Matrix interpolation model for fast spectrum homogeneous reactors. • Application for coupled calculations of the Molten Salt Fast Reactor. • Load following, over-cooling and reactivity insertion transient studies. • Validation of the reactor intrinsic stability for normal and accidental transients. - Abstract: In this paper we present transient studies of the Molten Salt Fast Reactor (MSFR). This generation IV reactor is characterized by a liquid fuel circulating in the core cavity, requiring specific simulation tools. An innovative neutronic approach called “Transient Fission Matrix” is used to perform spatial kinetic calculations with a reduced computational cost through a pre-calculation of the Monte Carlo spatial and temporal response of the system. Coupled to this neutronic approach, the Computational Fluid Dynamics code OpenFOAM is used to model the complex flow pattern in the core. An accurate interpolation model developed to take into account the thermal hydraulics feedback on the neutronics including reactivity and neutron flux variation is presented. Finally different transient studies of the reactor in normal and accidental operating conditions are detailed such as reactivity insertion and load following capacities. The results of these studies illustrate the excellent behavior of the MSFR during such transients.

  17. Transient coupled calculations of the Molten Salt Fast Reactor using the Transient Fission Matrix approach

    International Nuclear Information System (INIS)

    Laureau, A.; Heuer, D.; Merle-Lucotte, E.; Rubiolo, P.R.; Allibert, M.; Aufiero, M.

    2017-01-01

    Highlights: • Neutronic ‘Transient Fission Matrix’ approach coupled to the CFD OpenFOAM code. • Fission Matrix interpolation model for fast spectrum homogeneous reactors. • Application for coupled calculations of the Molten Salt Fast Reactor. • Load following, over-cooling and reactivity insertion transient studies. • Validation of the reactor intrinsic stability for normal and accidental transients. - Abstract: In this paper we present transient studies of the Molten Salt Fast Reactor (MSFR). This generation IV reactor is characterized by a liquid fuel circulating in the core cavity, requiring specific simulation tools. An innovative neutronic approach called “Transient Fission Matrix” is used to perform spatial kinetic calculations with a reduced computational cost through a pre-calculation of the Monte Carlo spatial and temporal response of the system. Coupled to this neutronic approach, the Computational Fluid Dynamics code OpenFOAM is used to model the complex flow pattern in the core. An accurate interpolation model developed to take into account the thermal hydraulics feedback on the neutronics including reactivity and neutron flux variation is presented. Finally different transient studies of the reactor in normal and accidental operating conditions are detailed such as reactivity insertion and load following capacities. The results of these studies illustrate the excellent behavior of the MSFR during such transients.

  18. Theory of nuclear fission: a review

    International Nuclear Information System (INIS)

    Mosel, U.

    1976-01-01

    General properties of nuclear fission are reviewed and related to our present knowledge of fission theory. For this purpose the basic reasons for the shape of the fission barriers are discussed and their consequences compared with experimental results on barrier shapes and structures. Special emphasis is put on the asymmetry of the fission barriers and mass-distributions and its relation to the shells of the nascent fragment shells. Finally the problem of calculating fission cross sections is discussed

  19. Calculation of the Fission Product Release for the HTR-10 based on its Operation History

    International Nuclear Information System (INIS)

    Xhonneux, A.; Druska, C.; Struth, S.; Allelein, H.-J.

    2014-01-01

    Since the first criticality of the HTR-10 test reactor in 2000, a rather complex operation history was performed. As the HTR-10 is the only pebble bed reactor in operation today delivering experimental data for HTR simulation codes, an attempt was made to simulate the whole reactor operation up to the presence. Special emphasis was put on the fission product release behaviour as it is an important safety aspect of such a reactor. The operation history has to be simulated with respect to the neutronics, fluid mechanics and depletion to get a detailed knowledge about the time-dependent nuclide inventory. In this paper we report about such a simulation with VSOP 99/11 and our new fission product release code STACY. While STACY (Source Term Analysis Code System) so far was able to calculate the fission product release rates in case of an equilibrium core and during transients, it now can also be applied to running-in-phases. This coupling demonstrates a first step towards an HCP Prototype. Based on the published power histogram of the HTR-10 and additional information about the fuel loading and shuffling, a coupled neutronics, fluid dynamics and depletion calculation was performed. Special emphasis was put on the complex fuel-shuffling scheme within both VSOP and STACY. The simulations have shown that the HTR-10 up to now generated about 2580 MWd while reshuffling the core about 2.3 times. Within this paper, STACY results for the equilibrium core will be compared with FRESCO-II results being published by INET. Compared to these release rates, which are based on a few user defined life histories, in this new approach the fission product release rates of Ag-110m, Cs-137, Sr-90 and I-131 have been simulated for about 4000 tracer pebbles with STACY. For the calculation of the HTR-10 operation history time-dependent release rates are being presented as well. (author)

  20. Calculation of energy transfer by fission fragments from plane uranium layer to thin wire

    International Nuclear Information System (INIS)

    Pikulev, A.A.

    2006-01-01

    Energy transfer from a flat fissile uranium slab to a fine wire via fission fragments is calculated. The rate of energy transfer versus the thicknesses of the slab and protecting aluminum film, as well as the wire-slab gap, is found. An expression for the absorption coefficient of the wire is derived, and the effect the thickness of the wire has on the energy transfer process is studied. The amount of the edge effect for a finite-size uranium slab is demonstrated with calculations for vacuum conditions and for argon under a pressure of 0.25 atm [ru

  1. Implementation of a Thermodynamic Solver within a Computer Program for Calculating Fission-Product Release Fractions

    Science.gov (United States)

    Barber, Duncan Henry

    During some postulated accidents at nuclear power stations, fuel cooling may be impaired. In such cases, the fuel heats up and the subsequent increased fission-gas release from the fuel to the gap may result in fuel sheath failure. After fuel sheath failure, the barrier between the coolant and the fuel pellets is lost or impaired, gases and vapours from the fuel-to-sheath gap and other open voids in the fuel pellets can be vented. Gases and steam from the coolant can enter the broken fuel sheath and interact with the fuel pellet surfaces and the fission-product inclusion on the fuel surface (including material at the surface of the fuel matrix). The chemistry of this interaction is an important mechanism to model in order to assess fission-product releases from fuel. Starting in 1995, the computer program SOURCE 2.0 was developed by the Canadian nuclear industry to model fission-product release from fuel during such accidents. SOURCE 2.0 has employed an early thermochemical model of irradiated uranium dioxide fuel developed at the Royal Military College of Canada. To overcome the limitations of computers of that time, the implementation of the RMC model employed lookup tables to pre-calculated equilibrium conditions. In the intervening years, the RMC model has been improved, the power of computers has increased significantly, and thermodynamic subroutine libraries have become available. This thesis is the result of extensive work based on these three factors. A prototype computer program (referred to as SC11) has been developed that uses a thermodynamic subroutine library to calculate thermodynamic equilibria using Gibbs energy minimization. The Gibbs energy minimization requires the system temperature (T) and pressure (P), and the inventory of chemical elements (n) in the system. In order to calculate the inventory of chemical elements in the fuel, the list of nuclides and nuclear isomers modelled in SC11 had to be expanded from the list used by SOURCE 2.0. A

  2. Development and application of the PBMR fission product release calculation model

    International Nuclear Information System (INIS)

    Merwe, J.J. van der; Clifford, I.

    2008-01-01

    At PBMR, long-lived fission product release from spherical fuel spheres is calculated using the German legacy software product GETTER. GETTER is a good tool when performing calculations for fuel spheres under controlled operating conditions, including irradiation tests and post-irradiation heat-up experiments. It has proved itself as a versatile reactor analysis tool, but is rather cumbersome when used for accident and sensitivity analysis. Developments in depressurized loss of forced cooling (DLOFC) accident analysis using GETTER led to the creation of FIssion Product RElease under accident (X) conditions (FIPREX), and later FIPREX-GETTER. FIPREX-GETTER is designed as a wrapper around GETTER so that calculations can be carried out for large numbers of fuel spheres with design and operating parameters that can be stochastically varied. This allows full Monte Carlo sensitivity analyses to be performed for representative cores containing many fuel spheres. The development process and application of FIPREX-GETTER in reactor analysis at PBMR is explained and the requirements for future developments of the code are discussed. Results are presented for a sample PBMR core design under normal operating conditions as well as a suite of design-base accident events, illustrating the functionality of FIPREX-GETTER. Monte Carlo sensitivity analysis principles are explained and presented for each calculation type. The plan and current status of verification and validation (V and V) is described. This is an important and necessary process for all software and calculation model development at PBMR

  3. Distrinution and properties of nuclides in fission by means of on-line isotope separation

    International Nuclear Information System (INIS)

    Nir-El, Y.

    1977-07-01

    This work determines the independent yield distribution fo the alkali elements' fission products. The results were analyzed by especially developed equations and half-lives were calculated using a computer program which fits a series of exponentials to the activity decay curve by the least squares method. Independent yields were determined by use of calculated correction factors and by normalization against a known independent yield. The three nuclides 147 Ba, 148 Ba, and 149 La were indentified fot the first time in this work and their half-lives were determined Comparison with calculated values, within the framework of beta decay theory, gave in all cases agreement better than an order of magnitude. Extrapolation of the experimental curve and prediction of values which have not yet been measured are now possible. Independent yield distributions of rubidium and cesium include values for 99 Rb, 147 Cs and 148 Cs determined for the first time. The last two isotopes were identified fot the first time in the present work. A model was developed to interpretthe heavy wing phenomenon based on statistical considerations and onbasic properties of prompt neutron emission in fission. The width parameter of the independent yield distribution calculated according to the propsed model is in very good agreement with the width parameter of a Gaussian fitted to the measured distribution. (B.G.)

  4. Multi-dimensional fission-barrier calculations from Se to the SHE; from the proton to the neutron drip lines

    International Nuclear Information System (INIS)

    Moeller, Peter; Sierk, Arnold J.; Bengtsson, Ragnar; Iwamoto, Akira

    2003-01-01

    We present fission-barrier-height calculations for nuclei throughout the periodic system based on a realistic theoretical model of the multi-dimensional potential-energy surface of a fissioning nucleus. This surface guides the nuclear shape evolution from the ground state, over inner and outer saddle points, to the final configurations of separated fission fragments. We have previously shown that our macroscopic-microscopic nuclear potential-energy model yields calculated 'outer' fission-barrier heights (E B ) for even-even nuclei throughout the periodic system that agree with experimental data to within about 1.0 MeV. We present final results of this work. Just recently we have enhanced our macroscopic-microscopic nuclear potential-energy model to also allow the consideration of axially asymmetric shapes. This shape degree of freedom has a substantial effect on the calculated height (E A ) of the inner peak of some actinide fission barriers. We present examples of fission-barrier calculations by use of this model with its redetermined constants. Finally we discuss what the model now tells us about fission barriers at the end of the r-process nucleosynthesis path. (author)

  5. Fission level densities

    International Nuclear Information System (INIS)

    Maslov, V.M.

    1998-01-01

    Fission level densities (or fissioning nucleus level densities at fission saddle deformations) are required for statistical model calculations of actinide fission cross sections. Back-shifted Fermi-Gas Model, Constant Temperature Model and Generalized Superfluid Model (GSM) are widely used for the description of level densities at stable deformations. These models provide approximately identical level density description at excitations close to the neutron binding energy. It is at low excitation energies that they are discrepant, while this energy region is crucial for fission cross section calculations. A drawback of back-shifted Fermi gas model and traditional constant temperature model approaches is that it is difficult to include in a consistent way pair correlations, collective effects and shell effects. Pair, shell and collective properties of nucleus do not reduce just to the renormalization of level density parameter a, but influence the energy dependence of level densities. These effects turn out to be important because they seem to depend upon deformation of either equilibrium or saddle-point. These effects are easily introduced within GSM approach. Fission barriers are another key ingredients involved in the fission cross section calculations. Fission level density and barrier parameters are strongly interdependent. This is the reason for including fission barrier parameters along with the fission level densities in the Starter File. The recommended file is maslov.dat - fission barrier parameters. Recent version of actinide fission barrier data obtained in Obninsk (obninsk.dat) should only be considered as a guide for selection of initial parameters. These data are included in the Starter File, together with the fission barrier parameters recommended by CNDC (beijing.dat), for completeness. (author)

  6. Calculation of high-dimensional fission-fusion potential-energy surfaces in the SHE region

    International Nuclear Information System (INIS)

    Moeller, Peter; Sierk, Arnold J.; Ichikawa, Takatoshi; Iwamoto, Akira

    2004-01-01

    We calculate in a macroscopic-microscopic model fission-fusion potential-energy surfaces relevant to the analysis of heavy-ion reactions employed to form heavy-element evaporation residues. We study these multidimensional potential-energy surfaces both inside and outside the touching point.Inside the point of contact we define the potential on a multi-million-point grid in 5D deformation space where elongation, merging projectile and target spheroidal shapes, neck radius and projectile/target mass asymmetry are independent shape variables. The same deformation space and the corresponding potential-energy surface also describe the shape evolution from the nuclear ground-state to separating fragments in fission, and the fast-fission trajectories in incomplete fusion.For separated nuclei we study the macroscopic-microscopic potential energy, that is the ''collision surface'' between a spheroidally deformed target and a spheroidally deformed projectile as a function of three coordinates which are: the relative location of the projectile center-of-mass with respect to the target center-of-mass and the spheroidal deformations of the target and the projectile. We limit our study to the most favorable relative positions of target and projectile, namely that the symmetry axes of the target and projectile are collinear

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

    International Nuclear Information System (INIS)

    Perkasa, Y. S.; Waris, A.; Kurniadi, R.; Su'ud, Z.

    2014-01-01

    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

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

    International Nuclear Information System (INIS)

    Blaich, T.; Begemann-Blaich, M.; Fowler, M.M.; Wilhelmy, J.B.; Britt, H.C.; Fields, D.J.; Hansen, L.F.; Namboodiri, M.N.; Sangster, T.C.; Fraenkel, Z.

    1992-01-01

    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

  9. Properties of Fission-Product decay heat from Minor-Actinide fissioning systems

    International Nuclear Information System (INIS)

    Oyamatsu, Kazuhiro; Mori, Hideki

    2000-01-01

    The aggregate Fission-Product (FP) decay heat after a pulse fission is examined for Minor Actinide (MA) fissiles 237 Np, 241 Am, 243 Am, 242 Cm and 244 Cm. We find that the MA decay heat is comparable but smaller than that of 235 U except for cooling times at about 10 8 s (approx. = 3 y). At these cooling times, either the β or γ component of the FP decay heat for these MA's is substantially larger than the one for 235 U. This difference is found to originate from the cumulative fission yield of 106 Ru (T 1/2 = 3.2x10 7 s). This nuclide is the parent of 106 Rh (T 1/2 = 29.8 s) which is the dominant source of the decay heat at 10 8 s (approx. = 3 y). The fission yield is nearly an increasing function of the fissile mass number so that the FP decay heat is the largest for 244 Cm among the MA's at the cooling time. (author)

  10. LENMODEL: A forward model for calculating length distributions and fission-track ages in apatite

    Science.gov (United States)

    Crowley, Kevin D.

    1993-05-01

    The program LENMODEL is a forward model for annealing of fission tracks in apatite. It provides estimates of the track-length distribution, fission-track age, and areal track density for any user-supplied thermal history. The program approximates the thermal history, in which temperature is represented as a continuous function of time, by a series of isothermal steps of various durations. Equations describing the production of tracks as a function of time and annealing of tracks as a function of time and temperature are solved for each step. The step calculations are summed to obtain estimates for the entire thermal history. Computational efficiency is maximized by performing the step calculations backwards in model time. The program incorporates an intuitive and easy-to-use graphical interface. Thermal history is input to the program using a mouse. Model options are specified by selecting context-sensitive commands from a bar menu. The program allows for considerable selection of equations and parameters used in the calculations. The program was written for PC-compatible computers running DOS TM 3.0 and above (and Windows TM 3.0 or above) with VGA or SVGA graphics and a Microsoft TM-compatible mouse. Single copies of a runtime version of the program are available from the author by written request as explained in the last section of this paper.

  11. Systematical calculations on the ground state properties of heavy and superheavy nuclei

    International Nuclear Information System (INIS)

    Ren, Z.Z.; Center of Theoretical Nuclear Physics, Lanzhou; Mao, Y.C.; Zhi, Q.J.; Xu, C.; Dong, T.K.

    2007-01-01

    The synthesis of superheavy elements is now a hot topic in nuclear physics. Alpha-decay and spontaneous fission are two main decay modes in heavy and superheavy regions. Theoretical studies on alpha radioactivity and spontaneous fission can provide useful information for experiments. We investigate the alpha-decay and spontaneous fission of heavy and superheavy nuclei with different models. This includes the alpha-decay energies, alpha decay half-lives, and half-lives of spontaneous fission. The theoretical alpha-decay half-lives are in good agreement with experimental ones. The calculated half-lives of spontaneous fission are in reasonable agreement with present data. The properties of unknown nuclei are predicted. (author)

  12. Calculation of neutron importance function in fissionable assemblies using Monte Carlo method

    International Nuclear Information System (INIS)

    Feghhi, S.A.H.; Shahriari, M.; Afarideh, H.

    2007-01-01

    The purpose of the present work is to develop an efficient solution method for the calculation of neutron importance function in fissionable assemblies for all criticality conditions, based on Monte Carlo calculations. The neutron importance function has an important role in perturbation theory and reactor dynamic calculations. Usually this function can be determined by calculating the adjoint flux while solving the adjoint weighted transport equation based on deterministic methods. However, in complex geometries these calculations are very complicated. In this article, considering the capabilities of MCNP code in solving problems with complex geometries and its closeness to physical concepts, a comprehensive method based on the physical concept of neutron importance has been introduced for calculating the neutron importance function in sub-critical, critical and super-critical conditions. For this propose a computer program has been developed. The results of the method have been benchmarked with ANISN code calculations in 1 and 2 group modes for simple geometries. The correctness of these results has been confirmed for all three criticality conditions. Finally, the efficiency of the method for complex geometries has been shown by the calculation of neutron importance in Miniature Neutron Source Reactor (MNSR) research reactor

  13. Fission product releases at severe LWR accident conditions: ORNL/CEA measurements versus calculations

    Energy Technology Data Exchange (ETDEWEB)

    Andre, B.; Ducros, G.; Leveque, J.P. [CEA Centre d`Etudes de Grenoble, 38 (France). Dept. de Thermohydraulique et de Physique; Osborne, M.F.; Lorenz, R.A. [Oak Ridge National Lab., TN (United States); Maro, D. [CEA Centre d`Etudes de Fontenay-aux-Roses, 92 (France). Dept. de Protection de l`Environnement et des Installations

    1995-12-31

    Experimental programs in the United States and France have followed similar paths in supplying much of the data needed to analyze severe accidents. Both the HI/VI program, conducted at the Oak Ridge National Laboratory (ORNL) under the sponsorship of the U. S. Nuclear Regulatory Commission (NRC), and the HEVA/VERCORS program, supported by IPSN-Commissariat a l`Energie Atomique (CEA) and carried out at the Centre d`Etudes Nucleaires de Grenoble, have studied fission product release from light water reactor (LWR) fuel samples during test sequences representative of severe accidents. Recognizing that more accurate data, i.e., a better defined source term, could reduce the safety margins included in the rather conservative source terms originating from WASH-1400, the primary objective of these programs has been to improve the data base concerning fission product release and behavior at high temperatures. To facilitate the comparison, a model based on fission product diffusion mechanisms that was developed at ORNL and adapted with CEA experimental data is proposed. This CEA model is compared with the ORNL experimental data in a blind test. The two experimental programs used similar techniques in out-of-pile studies. Highly irradiated fuel samples were heated in radiofrequency induction furnaces to very high temperatures (up to 2700 K at ORNL and 2750 K at CEA) in oxidizing (H{sub 2}O), reducing (H{sub 2}) or mixed (H{sub 2}O+H{sub 2}) environments. The experimental parameters, which were chosen from calculated accident scenarios, did not duplicate specific accidents, but rather emphasized careful control of test conditions to facilitate extrapolation of the results to a wide variety of accident situations. This paper presents a broad and consistent database from ORNL and CEA release results obtained independently since the early 1980`S. A comparison of CORSOR and CORSOR Booth calculations, currently used in safety analysis, and the experimental results is presented and

  14. Calculation of neutron importance function in fissionable assemblies using Monte Carlo method

    International Nuclear Information System (INIS)

    Feghhi, S. A. H.; Afarideh, H.; Shahriari, M.

    2007-01-01

    The purpose of the present work is to develop an efficient solution method to calculate neutron importance function in fissionable assemblies for all criticality conditions, using Monte Carlo Method. The neutron importance function has a well important role in perturbation theory and reactor dynamic calculations. Usually this function can be determined by calculating adjoint flux through out solving the Adjoint weighted transport equation with deterministic methods. However, in complex geometries these calculations are very difficult. In this article, considering the capabilities of MCNP code in solving problems with complex geometries and its closeness to physical concepts, a comprehensive method based on physical concept of neutron importance has been introduced for calculating neutron importance function in sub-critical, critical and supercritical conditions. For this means a computer program has been developed. The results of the method has been benchmarked with ANISN code calculations in 1 and 2 group modes for simple geometries and their correctness has been approved for all three criticality conditions. Ultimately, the efficiency of the method for complex geometries has been shown by calculation of neutron importance in MNSR research reactor

  15. 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)

  16. Fragment properties in the fission of 237Np with fast neutrons - an experimental investigation of fission dynamics

    International Nuclear Information System (INIS)

    Naqvi, A.A.

    1980-03-01

    Fission fragment properties such as mass distribution, kinetic energy distribution or number of prompt emitted neutrons as a function of fragment mass can be used to characterize the scission point configuration. The present experiment allows for the first time to investigate these quantities for neutron induced fission in the MeV range. In this way the influence of excitation energy of the saddle point deformation of the fissioning system ( 237 Np + n) can be studied. Neutrons with energies of 0.8 and 5.5 MeV were produced by the Karlsruhe pulsed 3MV Van de Graaff accelerator. Kinetic energies and velocities of correlated fragments were determined by solid state detectors using the time-of-flight technique. The experimentally determined distributions of fragment properties were compared to a recent model suggested by Wilkins et al. which assumes only relatively weak coupling between internal and collective degrees of freedom. At least qualitative agreement is found for most of the results. (orig.) [de

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

    International Nuclear Information System (INIS)

    Smith, P.D.

    1978-02-01

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

  18. Correlation properties of delayed neutrons from fast neutron induced fission

    International Nuclear Information System (INIS)

    Piksaikin, V.M.; Isaev, S.G.

    1998-01-01

    The experimental studies of the energy dependence of the delayed neutron parameters for various fissioning systems has shown that the behavior of a some combination of delayed neutron parameters (group relative abundances a i and half lives T i ) has a similar features. On the basis of this findings the systematics of delayed neutron experimental data for thorium, uranium, plutonium and americium isotopes have been investigated with the purpose to find a correlation of DN parameters with characteristics of fissioning system as well as a correlation between the delayed neutron parameters themselves. Below we will present the preliminary results which were obtained during this study omitting the physics interpretation of the results. (author)

  19. Macroscopic calculational model of fission gas release from water reactor fuels

    International Nuclear Information System (INIS)

    Uchida, Masaki

    1993-01-01

    Existing models for estimating fission gas release rate usually have fuel temperature as independent variable. Use of fuel temperature, however, often brings an excess ambiguity in the estimation because it is not a rigorously definable quantity as a function of heat generation rate and burnup. To derive a mathematical model that gives gas release rate explicitly as a function of design and operational parameters, the Booth-type diffusional model was modified by changing the character of the diffusion constant from physically meaningful quantity into a mere mathematical parameter, and also changing its temperature dependency into power dependency. The derived formula was found, by proper choice of arbitrary constants, to satisfactorily predict the release rates under a variety of irradiation histories up to a burnup of 60,000 MWd/t. For simple power histories, the equation can be solved analytically by defining several transcendental functions, which enables simple calculation of release rate using graphs. (author)

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

    Indian Academy of Sciences (India)

    in the chain of neutron-rich uranium isotopes is examined here. The neutron ... mean field theory, this nucleus is shown to undergo exotic decay mode of thermal neu- .... For 250U with a fission barrier of 4.3 MeV [5], we obtain the value of.

  1. Fission observables from 4D Langevin calculations with macroscopic transport coefficients

    Directory of Open Access Journals (Sweden)

    Usang Mark D.

    2018-01-01

    Full Text Available We have extended the Langevin equations to 4 dimensions (4D by allowing the independent deformation for the left (δ1 and right fragments (δ2 of the fissioning nucleus. At the moment we are only able to use them in conjunction with the macroscopic transport coefficients. Nevertheless, we can see a considerable improvement in the preliminary results for the fission observables, especially those related to the total kinetic energy (TKE of fission fragments. By plotting the TKE distributions we have revealed the super-long fission modes in 236U and super-short fission modes in 257Fm. By plotting the distribution of δ against the fragment’s TKE we have noted a correlation between the values of δ and Brosa’s fission modes. We have found that the standard fission modes correspond to prolate tips of the light fragments while the complementary heavy fragments have oblate fission tips. On the other hand, if both fragments were prolate at the tips, we get super-long fission modes. If both fragments were oblate at the tips, we get super-short fission modes.

  2. Critical and subcritical mass calculations of fissionable nuclides based on JENDL-3.2+

    International Nuclear Information System (INIS)

    Okuno, H.

    2002-01-01

    We calculated critical and subcritical masses of 10 fissionable actinides ( 233 U, 235 U, 238 Pu, 239 Pu, 241 Pu, 242m Am, 243 Cm, 244 Cm, 249 Cf and 251 Cf) in metal and in metal-water mixtures (except 238 Pu and 244 Cm). The calculation was made with a combination of a continuous energy Monte Carlo neutron transport code, MCNP-4B2, and the latest released version of the Japanese Evaluated Nuclear Data Library, JENDL-3.2. Other evaluated nuclear data files, ENDF/B-VI, JEF-2.2, and JENDL-3.3 in its preliminary version were also applied to find differences in results originated from different nuclear data files. For the so-called big three fissiles ( 233 U, 235 U and 239 Pu), analyzing the criticality experiments cited in ICSBEP Handbook validated the code-library combination, and calculation errors were consequently evaluated. Estimated critical and lower limit critical masses of the big three in a sphere with/without a water or SS-304 reflector were supplied, and they were compared with the subcritical mass limits of ANS-8.1. (author)

  3. Variational RRKM calculation of thermal rate constant for C–H bond fission reaction of nitro methane

    Directory of Open Access Journals (Sweden)

    Afshin Taghva Manesh

    2017-02-01

    Full Text Available The present work provides quantitative results for the rate constants of unimolecular C–H bond fission reactions in the nitro methane at elevated temperatures up to 2000 K. In fact, there are three different hydrogen atoms in the nitro methane. The potential energy surface for each C–H bond fission reaction of nitro methane was investigated by ab initio calculations. The geometry and vibrational frequencies of the species involved in this process were optimized at the MP2 level of theory, using the cc-pvdz basis set. Since C–H bond fission channel is a barrierless reaction, we have used variational RRKM theory to predict rate coefficients. By means of calculated rate coefficients at different temperatures, the Arrhenius expression of the channel over the temperature range of 100–2000 K is k(T = 5.9E19∗exp(−56274.6/T.

  4. Statistical model calculations with a double-humped fission barrier GIVAB computer code

    International Nuclear Information System (INIS)

    Delagrange, H.; Gilat, J.

    1979-01-01

    Neutron and gamma emission probabilities and fission probabilities are computed, taking into account the special feature of the actinide fission barriers with two maxima. Spectra and cross sections are directly deduced from these probabilities. Populations of both wells are followed step by step. For each initial E and J, decay rates are computed and normalized in order to obtain the de-excitation probabilities imposed by the two-humped fission barrier

  5. The Metabolic Properties of the Fission Products and Actinide Elements

    Energy Technology Data Exchange (ETDEWEB)

    Hamilton M.D., J.G.

    1948-03-01

    An investigation of the assimilation, distribution, retention, an excretion of the fission products and actinide elements in the rat has been conducted at the Crocker Radiation Laboratory, University of California, Berkeley, California. These studies were initiated October 15, 1942, and are continuing at the present time. An extensive survey has been made of the metabolism of twenty-two different radio elements in the rat.

  6. 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)

  7. Adsorption properties of fission gases Xe and Kr on pristine and doped graphene: A first principle DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Vazhappilly, Tijo, E-mail: tijoj@barc.gov.in [Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Centre, Mumbai 400 085 (India); Ghanty, Tapan K., E-mail: tapang@barc.gov.in [Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Centre, Mumbai 400 085 (India); Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai 400094 (India); Jagatap, B.N. [Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Centre, Mumbai 400 085 (India)

    2017-07-15

    Graphene has excellent adsorption properties due to large surface area and has been used in applications related to gas sorption and separation. The separation of radioactive noble gases using graphene is an interesting area of research relevant to nuclear waste management. Radioactive noble gases Xe and Kr are present in the off-gas streams from nuclear fission reactors and spent nuclear fuel reprocessing plants. The entrapment of these volatile fission gases is important in the context of nuclear safety. The separation of Xe from Kr is extremely difficult, and energy intensive cryogenic distillation is generally employed. Physisorption based separation techniques using porous materials is a cost effective alternative to expensive cryogenic distillation. Thus, adsorption of noble gases on graphene is relevant for fundamental understanding of physisorption process. The properties of graphene can be tuned by doping and incorporation of defects. In this regard, we study the binding affinity of Xe and Kr in pristine and doped graphene sheets. We employ first principle calculations using density functional theory, corrected for dispersion interactions. The structural parameters obtained from the current study show excellent agreement with the available theoretical and experimental observations on similar systems. Noble gas adsorption energies on pristine graphene match very well with the available literature. Our results show that the binding energy of fission gases Xe and Kr on graphene can be considerably improved through doping the lattice with a heteroatom. - Graphical abstract: The adsorption of radioactive fission gases Xe and Kr on pristine/doped graphene is an interesting topic in the context of nuclear waste management. Previous experimental and computational studies about Xe/Kr adsorption on graphene were limited to only on pristine graphene. The doping by hetero atom changes the electronic properties of graphene and creates active sites in the lattice. Based

  8. Monte Carlo code Serpent calculation of the parameters of the stationary nuclear fission wave

    Directory of Open Access Journals (Sweden)

    V. M. Khotyayintsev

    2017-12-01

    Full Text Available n this work, propagation of the stationary nuclear fission wave was simulated for series of fixed power values using Monte Carlo code Serpent. The wave moved in the axial direction in 5 m long cylindrical core of fast reactor with pure 238U raw fuel. Stationary wave mode arises some period later after the wave ignition and lasts sufficiently long to determine kef with high enough accuracy. The velocity characteristic of the reactor was determined as the dependence of the wave velocity on the neutron multiplication factor. As we have recently shown within a one-group diffusion description, the velocity characteristic is two-valued due to the effect of concentration mechanisms, while thermal feedback affects it only quantitatively. The shape and parameters of the velocity characteristic critically affect feasibility of the reactor design since stationary wave solutions of the lower branch are unstable and do not correspond to any real waves in self-regulated reactor, like CANDLE. In this work calculations were performed without taking into account thermal feedback. They confirm that theoretical dependence correctly describes the shape of the velocity characteristic calculated using the results of the Serpent modeling.

  9. 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)

  10. Calculation of burnup and power dependence on fission gas released from PWR type reactor fuel element

    International Nuclear Information System (INIS)

    Edy-Sulistyono

    1996-01-01

    Burn up dependence of fission gas released and variation power analysis have been conducted using FEMXI-IV computer code program for Pressure Water Reactor Fuel During steady-state condition. The analysis result shows that the fission gas release is sensitive to the fuel temperature, the increasing of burn up and power in the fuel element under irradiation experiment

  11. Calculation of the nuclear fission data based on the framework of the QMD + SDM

    International Nuclear Information System (INIS)

    Rong Jian; Iwamoto, O.; Fukahori, T.

    2002-01-01

    The quantum molecular dynamics (QMD), statistical decay model (SDM) and the statistical fission theory were used to analyze the mass distribution of the fission products, the prompt fission neutron spectrum (x(E)) and the prompt fission neutron multiplicities (ν-bar pf (E)) caused by the intermediate energy nucleon-induced fission. The semi-empirical formula of energy level density parameter used in the statistical process was also studied. Very few adjustable parameters were included in the present method. By some physical analysis, it can be thought that the present results are reasonable. The x(E) and ν-bar pf (E) can be obtained in the intermediate energy region by the present method

  12. Calculation of the distribution of the escaping from a fissionable sample neutrons number when introducing one fission neutron in that sample

    International Nuclear Information System (INIS)

    Dorlet, J.

    1991-01-01

    A describing algorithm furnishes the probabilities of having exactly N escaping neutrons in the descent of one fission neutron, using the punctual reactor model. Calculations can be performed even for N-values greater than 1000. Numerical results show that discrete neutrons counting is unfit to obtain the N mean value, even for very far subcritical devices. That mean value is still very used in the existing theoretical studies, because its obvious correlation with the device effective multiplication coefficient. For that reason modelling coincidence neutrons counting is not suitable using statistical moments approach, but only using probabilities it selves [fr

  13. Calculation of dose distribution for 252Cf fission neutron source in tissue equivalent phantoms using Monte Carlo method

    International Nuclear Information System (INIS)

    Ji Gang; Guo Yong; Luo Yisheng; Zhang Wenzhong

    2001-01-01

    Objective: To provide useful parameters for neutron radiotherapy, the author presents results of a Monte Carlo simulation study investigating the dosimetric characteristics of linear 252 Cf fission neutron sources. Methods: A 252 Cf fission source and tissue equivalent phantom were modeled. The dose of neutron and gamma radiations were calculated using Monte Carlo Code. Results: The dose of neutron and gamma at several positions for 252 Cf in the phantom made of equivalent materials to water, blood, muscle, skin, bone and lung were calculated. Conclusion: The results by Monte Carlo methods were compared with the data by measurement and references. According to the calculation, the method using water phantom to simulate local tissues such as muscle, blood and skin is reasonable for the calculation and measurements of dose distribution for 252 Cf

  14. Adsorption properties of fission gases Xe and Kr on pristine and doped graphene: A first principle DFT study

    Science.gov (United States)

    Vazhappilly, Tijo; Ghanty, Tapan K.; Jagatap, B. N.

    2017-07-01

    Graphene has excellent adsorption properties due to large surface area and has been used in applications related to gas sorption and separation. The separation of radioactive noble gases using graphene is an interesting area of research relevant to nuclear waste management. Radioactive noble gases Xe and Kr are present in the off-gas streams from nuclear fission reactors and spent nuclear fuel reprocessing plants. The entrapment of these volatile fission gases is important in the context of nuclear safety. The separation of Xe from Kr is extremely difficult, and energy intensive cryogenic distillation is generally employed. Physisorption based separation techniques using porous materials is a cost effective alternative to expensive cryogenic distillation. Thus, adsorption of noble gases on graphene is relevant for fundamental understanding of physisorption process. The properties of graphene can be tuned by doping and incorporation of defects. In this regard, we study the binding affinity of Xe and Kr in pristine and doped graphene sheets. We employ first principle calculations using density functional theory, corrected for dispersion interactions. The structural parameters obtained from the current study show excellent agreement with the available theoretical and experimental observations on similar systems. Noble gas adsorption energies on pristine graphene match very well with the available literature. Our results show that the binding energy of fission gases Xe and Kr on graphene can be considerably improved through doping the lattice with a heteroatom.

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

    International Nuclear Information System (INIS)

    Rocha, A.C.S. da; Pina, J.L.S. de; Silva, J.J.G. da.

    1986-12-01

    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.)

  16. Consultants’ Meeting on Recommended Input Parameters for Fission Cross-Section Calculations. Summary Report

    International Nuclear Information System (INIS)

    Capote Noy, Roberto; Simakov, Stanislav; Goriely, Stephane; Hilaire, Stephane; Iwamoto, Osamu; Kawano, Toshihiko; Koning, Arjan

    2014-12-01

    A Consultants’ Meeting on “Recommended Input Parameters for Fission Cross-Section Calculations” was held at IAEA Headquarters, Vienna, Austria to define the scope, deliverables and appropriate work programme of a possible Coordinated Research Project (CRP) on the subject. Presentations are available online at https://www-nds.iaea.org/indexmeeting-crp/CM-RIPL-fission/. A new CRP was endorsed to recommend a comprehensive set of fission input parameters needed for the modelling of fission cross sections. Special attention will be given to the modelling of photon and nucleon induced reactions on actinides with emphasis on incident energies below 30 MeV. The goals and detailed deliverables of the planned CRP were proposed. A Hauser-Feshbach code intercomparison was recommended. (author)

  17. LOFC fission product release and circulating activity calculations for gas-cooled reactors

    International Nuclear Information System (INIS)

    Apperson, C.E. Jr.; Carruthers, L.M.; Lee, C.E.

    1977-01-01

    The inventories of fission products in a gas-cooled reactor under accident and normal steady state conditions are time and temperature dependent. To obtain a reasonable estimate of these inventories it is necessary to consider fuel failure, a temperature dependent variable, and radioactive decay, a time dependent variable. Using arbitrary radioactive decay chains and published fuel failure models for the High Temperature Gas-Cooled Reactor (HTGR), methods have been developed to evaluate the release of fission products during the Loss of Forced Circulation (LOFC) accident and the circulating and plateout fission product inventories during steady state non-accident operation. The LARC-2 model presented here neglects the time delays in the release from the HTGR due to diffusion of fission products from particles in the fuel rod through the graphite matrix. It also neglects the adsorption and evaporation process of metallics at the fuel rod-graphite and graphite-coolant hole interfaces. Any time delay due to the finite time of transport of fission products by convection through the coolant to the outside of the prestressed concrete reactor vessel (PCRV) is also neglected. This model assumes that all fission products released from fuel particles are immediately deposited outside the PCRV with no time delay

  18. Application of Higher Order Fission Matrix for Real Variance Estimation in McCARD Monte Carlo Eigenvalue Calculation

    Energy Technology Data Exchange (ETDEWEB)

    Park, Ho Jin [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of); Shim, Hyung Jin [Seoul National University, Seoul (Korea, Republic of)

    2015-05-15

    In a Monte Carlo (MC) eigenvalue calculation, it is well known that the apparent variance of a local tally such as pin power differs from the real variance considerably. The MC method in eigenvalue calculations uses a power iteration method. In the power iteration method, the fission matrix (FM) and fission source density (FSD) are used as the operator and the solution. The FM is useful to estimate a variance and covariance because the FM can be calculated by a few cycle calculations even at inactive cycle. Recently, S. Carney have implemented the higher order fission matrix (HOFM) capabilities into the MCNP6 MC code in order to apply to extend the perturbation theory to second order. In this study, the HOFM capability by the Hotelling deflation method was implemented into McCARD and used to predict the behavior of a real and apparent SD ratio. In the simple 1D slab problems, the Endo's theoretical model predicts well the real to apparent SD ratio. It was noted that the Endo's theoretical model with the McCARD higher mode FS solutions by the HOFM yields much better the real to apparent SD ratio than that with the analytic solutions. In the near future, the application for a high dominance ratio problem such as BEAVRS benchmark will be conducted.

  19. Properties of neutron-rich nuclei studied by fission product nuclear chemistry

    International Nuclear Information System (INIS)

    Meyer, R.A.; Henry, E.A.; Griffin, H.C.; Lien, O.G. III; Lane, S.M.; Stevenson, P.C.; Yaffe, R.P.; Skarnemark, G.

    1979-09-01

    A review is given of the properties of neutron-rich nuclei studied by fission product nuclear chemistry and includes the techniques used in elemental isolation and current research on the structure of nuclei near 132 Sn, particle emission, and coexisting structure in both neutron-poor and neutron-rich nuclei. 35 references

  20. Statistical model calculation of fission isomer excitation functions in (n,n') and (n,γ) reactions

    International Nuclear Information System (INIS)

    Chatterjee, A.; Athougies, A.L.; Mehta, M.K.

    1977-01-01

    A statistical model developed by Britt and others (1971, 1973) to analyze isomer excitation functions in spallation type reactions like (α,2n) has been adopted in fission isomer calculations for (n,n') and (n,γ) reactions. Calculations done for 235 U(n,n')sup(238m)U and 235 U(n,γ)sup(236m)U reactions have been compared with experimental measurements. A listing of the computer program ISOMER using FORTRAN IV to calculate the isomer to prompt ratios is given. (M.G.B.)

  1. 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.

  2. The effect of stimulated fission products on the structure and the mechanical properties of zircaloy

    International Nuclear Information System (INIS)

    Holub, F.

    1982-01-01

    The objective of investigation was to study the long-term effects of individual simulated fission products on the mechanical properties and the structure of Zircaloy. Tensile Test specimens of Zircaloy were annealed with important simulated fission products at 350 0 C up to 10,000 hours and at higher temperatures (500, 700 0 C) up to 2,000 hours. The principal methods of investigation on annealed Zircaloy specimens were tension tests at room temperature and at 400 0 C, scanning electron microscopy and microprobe technique, X-ray diffraction, X-ray fluorescence, optical metallography. The action of fission products at normal temperatures of reactor operation will give rise to a small enhancement of strength and a small drop of ductility of the fuel cladding material only. At high fuel pin temperatures which may be realized under abnormal operation conditions, some of the fission products potentially will produce detrimental consequences on the integrity of fuel pins. The most effective fission products will be: lanthanum oxide, followed by the earth alkaline oxides and the other rare earth oxides, molybdenum, iodine and cadmium

  3. Geochemical properties and nuclear chemical characteristics of Oklo natural fission reactors

    Energy Technology Data Exchange (ETDEWEB)

    Hidaka, Hiroshi [Hiroshima Univ., Higashi-Hiroshima (Japan). Faculty of Science

    1997-07-01

    There are six uranium deposits in the Gabonese Republic in the cnetral Africa. `Fission reactor zone`, the fission chain reactions generated about 200 billion years ago, was existed in a part of them. CEA begun geochemical researches of Oklo deposits etc. in 1991. The geochemical and nuclear chemical properties of Oklo were reviewed from the results of researches. Oklo deposits is consisted of main five sedimentary faces such as sandstone (FA), Black Shale formation (FB), mudstone (FC), tuff (FD) and volcaniclastic sandstone (FE) from the bottom on the base rock of granite in the Precambrian era. Uranium is enriched in the upper part of FA layer and the under part of FB layer. {sup 235}U/{sup 238}U, U content, fission proportion, duration time, neutron fluence, temperature, restitution factor of {sup 235}U and epithermal index ({gamma}) were investigated and compared. The geochemical properties of Oklo are as followed: large enrich of uranium, the abundance ratio of {sup 235}U as same as that of enriched uranium, interaction of natural water and small rear earth elements. These factors made casually Oklo fission reactor. (S.Y.)

  4. Calculating hadronic properties in strong QCD

    International Nuclear Information System (INIS)

    Pennington, M.R.

    1996-01-01

    This talk gives a brief review of the progress that has been made in calculating the properties of hadrons in strong QCD. In keeping with this meeting I will concentrate on those properties that can be studied with electromagnetic probes. Though perturbative QCD is highly successful, it only applies in a limited kinematic regime, where hard scattering occur, and the quarks move in the interaction region as if they are free, pointlike objects. However, the bulk of strong interactions are governed by the long distance regime, where the strong interaction is strong. It is this regime of length scales of the order of a Fermi, that determines the spectrum of light hadrons and their properties. The calculation of these properties requires an understanding of non-perturbative QCD, of confinement and chiral symmetry breaking. (author)

  5. CINDER, Depletion and Decay Chain Calculation for Fission Products in Thermal Reactors

    International Nuclear Information System (INIS)

    England, T.R.; Gorrell, T.C.; Hightower, J.H.

    2001-01-01

    1 - Description of problem or function: CINDER is a four-group, one- point depletion and fission product program based on the evaluation of a general analytical solution of nuclides coupled in any linear sequence of radioactive decays and neutron absorptions in a specified neutron flux spectrum. The desired depletion and fission product chains and all physical data are specified by the problem originator. The program computes individual nuclide number densities, activities, nine energy-group disintegration rates, and macroscopic and barns/fission poisons at each time-step as well as selected summaries of these data. 2 - Method of solution: Time-dependent variations in nuclide cross sections and neutron fluxes are approximated by a user-specified sequential set of values which are considered constant during the duration of the user-specified associated time-increments. When a nuclide concentration is independent of the concentration of any of its progeny, it is possible to resolve the couplings so as to obtain nuclides fed by a single parent. These chains are referred to as linear. 3 - Restrictions on the complexity of the problem: The program is limited to 500 total nuclides formed in up to 240 chains of 20 or fewer nuclides each. Up to 10 nuclides may act as fission product sources, contributing to power, and as many as 99 time-steps of arbitrary length are permitted. All stable nuclides must have a cross section if zero power time-increments are anticipated

  6. Choice of initial conditions in dynamical calculations of distributions of nuclear fission fragments

    International Nuclear Information System (INIS)

    Kosenko, G.I.

    1993-01-01

    The distribution function in the coordinates and momenta for a fissioning system traversing a barrier is determined in terms of Langevin fluctuation-dissipation dynamics. It is shown that this distribution is best described by the Kramers distribution. The equilibrium distribution can be used as the initial condition, provided that the system is in the overdamping regime. 28 refs., 5 figs., 3 tabs

  7. Coordinate-dependent mass and the validity of the WKB approximation in fission barrier penetration calculations

    International Nuclear Information System (INIS)

    Kumar, K.

    1990-03-01

    It is shown that the quasi-classical condition for the validity of the WKB approximation is satisfied although the mass associated with the spontaneous fission of 240 Pu varies by a factor of 12. A general numerical estimate of the allowed variations in such a mass is also given. (author)

  8. Use of ELOCA.Mk5 to calculate transient fission product release from CANDU fuel elements

    International Nuclear Information System (INIS)

    Walker, J.R.; de Vaal, J.W.; Arimescu, V.I.; McGrady, T.G.; Wong, C.

    1992-04-01

    A change in fuel element power output, or a change in heat transfer conditions, will result in an immediate change in the temperature distribution in a fuel element. The temperature distribution change will be accompanied by concomitant changes in fuel stress distribution that lead, in turn, to a release of fission products to the fuel-to-sheath gap. It is important to know the inventory of fission products in the fuel-to-sheath gap, because this inventory is a major component of the source term for many postulated reactor accidents. ELOCA.Mk5 is a FORTRAN-77 computer code that has been developed to estimate transient releases to the fuel-to-sheath gap in CANDU reactors. ELOCA.Mk5 is an integration of the FREEDOM fission product release model into the ELOCA fuel element thermo-mechanical code. The integration of FREEDOM into ELOCA allows ELOCA.Mk5 to model the feedback mechanisms between the fission product release and the thermo-mechanical response of the fuel element. This paper describes the physical model, gives details of the ELOCA.Mkt code, and describes the validation of the model. We demonstrate that the model gives good agreement with experimental results for both steady state and transient conditions

  9. Calculated model of radioactive fission and corrosion product accumulation and distribution in a fast reactor sodium coolant circuit

    International Nuclear Information System (INIS)

    Kizin, V.D.; Konyashov, V.V.

    1987-01-01

    A simple calculation procedure of radioactive products accumulation and distribution in a primary circuit has been developed on the basis of experimental investigations at the BOR-60 reactor. Common knowledge on the impurity products transfer at the liquid-solid and liquid-gas phase boundary is taken. Use is made of the typical in reactor physics relationships for the description of the products transition to the equipment surfaces, of fission products release, metal corrosion and others. Satisfactory agreement of the calculation data with the experimental ones has been obtained. (orig.)

  10. Neutronic calculation and cross section sensitivity analysis of the Livermore mirror fusion/fission hybrid reactor blanket

    International Nuclear Information System (INIS)

    Ku, L.P.; Price, W.G. Jr.

    1977-08-01

    The neutronic calculation for the Livermore mirror fusion/fission hybrid reactor blanket was performed using the PPPL cross section library. Significant differences were found in the tritium breeding and plutonium production in comparison to the results of the LLL calculation. The cross section sensitivity study for tritium breeding indicates that the response is sensitive to the cross section of 238 U in the neighborhood of 14 MeV and 1 MeV. The response is also sensitive to the cross sections of iron in the vicinity of 14 MeV near the first wall. Neutron transport in the resonance region is not important in this reactor model

  11. Coulomb fission and transfer fission at heavy ion collisions

    International Nuclear Information System (INIS)

    Himmele, G.

    1981-01-01

    In the present thesis the first direct evidence of nuclear fission after inelastic scattering of heavy ions (sup(183,184)W, 152 Sm → 238 U; 184 W → 232 Th; 184 W, 232 Th → 248 Cm) is reported. Experiments which were performed at the UNILAC of the Gesellschaft fuer Schwerionenforschung in Darmstadt show the observed heavy ion induced fission possesses significant properties of the Coulomb fission. The observed dependence of the fission probability for inelastic scattering on the projectile charge proves that the nuclear fission is mediated by the electromagnetic interaction between heavy ions. This result suggests moreover a multiple Coulomb-excitation preceding the fission. Model calculations give a first indication, that the Coulomb fission proceeds mainly from the higher β phonons. In the irradiation with 184 W the fission probability of 232 Th is for all incident energies about 40% smaller that at 238 U. The target dependence of the Coulomb fission however doesn't allow, to give quantitative statements about the position and B(E2)-values of higher lying β phonons. (orig./HSI) [de

  12. Basic physics of the fission process. Chapter 2

    International Nuclear Information System (INIS)

    Michaudon, A.

    1981-01-01

    A general description of the fission process is given with special emphasis on those aspects which are necessary for the understanding of the measurements and calculations of neutron-induced fission cross-sections. Having considered the various phases of the process, some typical properties of the low-energy fission of actinide nuclei are presented and the more specific features of neutron induced fission are examined. (U.K.)

  13. SOURCES-3A: A code for calculating (α, n), spontaneous fission, and delayed neutron sources and spectra

    International Nuclear Information System (INIS)

    Perry, R.T.; Wilson, W.B.; Charlton, W.S.

    1998-04-01

    In many systems, it is imperative to have accurate knowledge of all significant sources of neutrons due to the decay of radionuclides. These sources can include neutrons resulting from the spontaneous fission of actinides, the interaction of actinide decay α-particles in (α,n) reactions with low- or medium-Z nuclides, and/or delayed neutrons from the fission products of actinides. Numerous systems exist in which these neutron sources could be important. These include, but are not limited to, clean and spent nuclear fuel (UO 2 , ThO 2 , MOX, etc.), enrichment plant operations (UF 6 , PuF 4 , etc.), waste tank studies, waste products in borosilicate glass or glass-ceramic mixtures, and weapons-grade plutonium in storage containers. SOURCES-3A is a computer code that determines neutron production rates and spectra from (α,n) reactions, spontaneous fission, and delayed neutron emission due to the decay of radionuclides in homogeneous media (i.e., a mixture of α-emitting source material and low-Z target material) and in interface problems (i.e., a slab of α-emitting source material in contact with a slab of low-Z target material). The code is also capable of calculating the neutron production rates due to (α,n) reactions induced by a monoenergetic beam of α-particles incident on a slab of target material. Spontaneous fission spectra are calculated with evaluated half-life, spontaneous fission branching, and Watt spectrum parameters for 43 actinides. The (α,n) spectra are calculated using an assumed isotropic angular distribution in the center-of-mass system with a library of 89 nuclide decay α-particle spectra, 24 sets of measured and/or evaluated (α,n) cross sections and product nuclide level branching fractions, and functional α-particle stopping cross sections for Z < 106. The delayed neutron spectra are taken from an evaluated library of 105 precursors. The code outputs the magnitude and spectra of the resultant neutron source. It also provides an

  14. Structures and properties of (U,Pu)O2 containing non-active fission products. A simulation of irradiated nuclear fuel

    International Nuclear Information System (INIS)

    Schmitz, F.

    1969-01-01

    We have made oxides with the same uranium and plutonium content, the same stoichiometry and the same fission product content as an oxide fuel (U 0,8 PuO 2 )O 1,96 after 2 per cent burn up. We have calculated the stoichiometry changes due to irradiation and checked the calculation by X rays parameters measurements. We have calculated and measured the contraction of the oxide lattice due to fission products in solid solution. Microprobe analysis of precipitates have been made and have lead to the identification of non metallic barium containing compounds and have shown the particular behaviour of molybdenum. Some physical properties have been measured especially the electrical resistivity, the thermal diffusivity and the vapour pressure of zirconium in solid solution. (author) [fr

  15. Mechanical properties and structure of Zircaloy attached by UO2+x and fission products

    International Nuclear Information System (INIS)

    Holub, F.

    1987-08-01

    The aim of this project was to determine the combined long-term effect of simulated fission products and hyperstoichiometric uranium dioxide on the mechanical properties and structure of Zircaloy. Three groups of fission product elements or compounds were defined: The rare earth oxides CeO 2 , La 2 O 3 , Nd 2 O 3 , Y 2 O 3 ; The metals No, Ru, Ag; The low melting elements Te, Sb and Cd. Each of these groups of fission products was mixed with UO 2+x in proportion related for burnups of 5, 10 and 30%. The simulated fuel mixtures were filled into tubular Zircaloy casings, plugged and welded. These specimens were annealed at 350, 500 and 700 deg. C up to 17,500 hours. The test results indicate different kinds of action of the simulated fuel constituents. Mixtures of rare earth oxides and UO 2+x embrittle Zircaloy drastically at higher temperatures. There exists a mutual intensifying effect of rare earth oxides and UO 2+x . UO 2+x and (Mo + Ru + Ag) and their mixtures act very similar on Zircaloy. The low melting fission products (Te + Sb + Cd) influence the ductility of Zircaloy in an advantageous manner, compared to pure UO 2+x fuel. The layer of zirconium tellurides seems to protect the Zircaloy metal against the embrittling attack of oxygen from UO 2+x . The most important events of tensile tests at 400 deg. C are the high values of the elongation of specimens which are brittled at room temperature. It should guarantee the integrity of fuel elements, which have been attacked chemically by fission products at temperatures of 400 deg. C and higher

  16. FEMB, 2-D Homogeneous Neutron Diffusion in X-Y Geometry with Keff Calculation, Dyadic Fission Matrix

    International Nuclear Information System (INIS)

    Misfeldt, I.B.

    1987-01-01

    1 - Nature of physical problem solved: The two-dimensional neutron diffusion equation (xy geometry) is solved in the homogeneous form (K eff calculation). The boundary conditions specify each group current as a linear homogeneous function of the group fluxes (gamma matrix concept). For each material, the fission matrix is assumed to be dyadic. 2 - Method of solution: Finite element formulation with Lagrange type elements. Solution technique: SOR with extrapolation. 3 - Restrictions on the complexity of the problem: Maximum order of the Lagrange elements is 6

  17. Using a zero-variance scheme to accelerate the fission source convergence in a Monte Carlo calculation

    International Nuclear Information System (INIS)

    Christoforou, S.; Hoogenboom, J. E.

    2009-01-01

    We have used Boltzmann entropy in order to test whether a zero-variance based scheme can speed up the fission source convergence in a Monte Carlo calculation. It is shown that the choice of the initial source distribution significantly influences the evolution of the source, even leading to cases where the source does not converge at all throughout the calculation. The results from a loosely coupled system based on the NEA/OECD source convergence benchmarks indicate that, when using a biasing scheme such as the one we have developed, there can be significant improvement in the convergence, up to 3 times faster, which coupled with an figure of merit improvement of 1.5 leads to more efficient calculations. (authors)

  18. Tensile property changes of metals and irradiated to low doses with fission, fusion and spallation neutrons

    International Nuclear Information System (INIS)

    Heinisch, H.L.; Hamilton, M.L.; Sommer, W.F.; Ferguson, P.D.

    1992-01-01

    The objective of this work is to investigate the effects of the neutron energy spectrum in low dose irradiations on the microstructures and mechanical properties of metals. Radiation effects due to low doses of spallation neutrons are compared directly to those produced by fission and fusion neutrons. Yield stress changes of pure Cu, alumina-dispersion-strengthened Cu and AISI 316 stainless steel irradiated at 36-55 C in the Los Alamos Spallation Radiation Effects Facility (LASREF) are compared with earlier results of irradiations at 90 C using 14 MeV D-T fusion neutrons at the Rotating Target Neutron Source and fission reactor neutrons in the Omega West Reactor. At doses up to 0.04 displacements per atom (dpa), the yield stress changes due to the three quite different neutron spectra correlate well on the basis of dpa in the stainless steel and the Cu alloy. However, in pure Cu, the measured yield stress changes due to spallation neutrons were anomalously small and should be verified by additional irradiations. With the exception of pure Cu, the low dose, low temperature experiments reveal no fundamental differences in radiation hardening by fission, fusion or spallation neutrons when compared on the basis of dpa

  19. Calculations of Fission Gas Release During Ramp Tests Using Copernic Code

    Energy Technology Data Exchange (ETDEWEB)

    Tong, Liu [Nuclear Fuel R and D Center, China Nuclear Power Technology Research Institute (CNPRI) (China)

    2013-03-15

    The report performed under IAEA research contract No.15951 describes the results of fuel performance evaluation of LWR fuel rods operated at ramp conditions using the COPERNIC code developed by AREVA. The experimental data from the Third Riso Fission Gas Project and the Studsvik SUPER-RAMP Project presented in the IFPE database of the OECD/NEA has been utilized for assessing the code itself during simulation of fission gas release (FGR). Standard code models for LWR fuel were used in simulations with parameters set properly in accordance with relevant test reports. With the help of data adjustment, the input power histories are restructured to fit the real ones, so as to ensure the validity of FGR prediction. The results obtained by COPERNIC show that different models lead to diverse predictions and discrepancies. By comparison, the COPERNIC V2.2 model (95% Upper bound) is selected as the standard FGR model in this report and the FGR phenomenon is properly simulated by the code. To interpret the large discrepancies of some certain PK rods, the burst effect of FGR which is taken into consideration in COPERNIC is described and the influence of the input power histories is extrapolated. In addition, the real-time tracking capability of COPERNIC is tested against experimental data. In the process of investigation, two main dominant factors influencing the measured gas release rate are described and different mechanisms are analyzed. With the limited predicting capacity, accurate predictions cannot be carried out on abrupt changes of FGR during ramp tests by COPERNIC and improvements may be necessary to some relevant models. (author)

  20. Calculated Bulk Properties of the Actinide Metals

    DEFF Research Database (Denmark)

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

    1978-01-01

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

  1. Ternary fission

    International Nuclear Information System (INIS)

    Wagemans, C.

    1991-01-01

    Since its discovery in 1946, light (charged) particle accompanied fission (ternary fission) has been extensively studied, for spontaneous as well as for induced fission reactions. The reason for this interest was twofold: the ternary particles being emitted in space and time close to the scission point were expected to supply information on the scission point configuration and the ternary fission process was an important source of helium, tritium, and hydrogen production in nuclear reactors, for which data were requested by the nuclear industry. Significant experimental progress has been realized with the advent of high-resolution detectors, powerful multiparameter data acquisition systems, and intense neutron and photon beams. As far as theory is concerned, the trajectory calculations (in which scission point parameters are deduced from the experimental observations) have been very much improved. An attempt was made to explain ternary particle emission in terms of a Plateau-Rayleigh hydrodynamical instability of a relatively long cylindrical neck or cylindrical nucleus. New results have also been obtained on the so-called open-quotes trueclose quotes ternary fission (fission in three about-equal fragments). The spontaneous emission of charged particles has also clearly been demonstrated in recent years. This chapter discusses the main characteristics of ternary fission, theoretical models, light particle emission probabilities, the dependence of the emission probabilities on experimental variables, light particle energy distributions, light particle angular distributions, correlations between light particle accompanied fission observables, open-quotes trueclose quotes ternary fission, and spontaneous emission of heavy ions. 143 refs., 18 figs., 8 tabs

  2. Half-lives for proton emission, alpha decay, cluster radioactivity, and cold fission processes calculated in a unified theoretical framework

    International Nuclear Information System (INIS)

    Duarte, S.B.; Tavares, O.A.P.; Guzman, F.; Dimarco, A.; Garcia, F.; Goncalves, M.

    2002-01-01

    Half-life values of spontaneous nuclear decay processes are presented in the framework of the Effective Liquid Drop Model (ELDM) using the combination of varying mass asymmetry shape description for the mass transfer with Werner-Wheeler's inertia coefficient V MAS /WW. The calculated half-lives of ground-state to ground-state transitions for the proton emission, alpha decay, cluster radioactivity, and cold fission processes are compared with experimental data. Results have shown that the ELDM is a very efficient model to describe these different decay processes in a same, unified theoretical framework. A Table listing the predicted half-life values, τ c is presented for all possible cases of spontaneous nuclear break-up such that -7.30 10 τ c [S] 10 (τ/τ c ) > -17.0, where τ is the total half-life of the parent nucleus. (author)

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

    International Nuclear Information System (INIS)

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

    1991-01-01

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

  4. Two reports: (i) Correlation properties of delayed neutrons from fast neutron induced fission. (ii) Method and set-up for measurements of trace level content of heavy fissionable elements based on delayed neutron counting

    International Nuclear Information System (INIS)

    Piksaikin, V.M.; Isaev, S.G.; Goverdovski, A.A.; Pshakin, G.M.

    1998-10-01

    The document includes the following two reports: 'Correlation properties of delayed neutrons from fast neutron induced fission' and 'Method and set-up for measurements of trace level content of heavy fissionable elements based on delayed neutron counting. A separate abstract was prepared for each report

  5. Transmutation of Tc-99 and I-129 in fission reactors. A calculational study

    International Nuclear Information System (INIS)

    Kloosterman, J.L.; Li, J.M.

    1995-03-01

    The HWR is a better candidate for large-scale transmutation of long-lived fission products. When target pins containing either Tc-99 or I-129 are positioned in the centre of each fuel bundle of a 935 MW e CANDU reactor, the transmutation half lives are 44 and 20 years, respectively, and the gross transmutation rates 60 and 48 kg/a. The positive coolant void coefficient is reduced in both cases with about 30%. When Tc-99 target pins are positioned in the moderator between the fuel bundles, the transmutation half life becomes 25 years and the gross transmutation rate 106 kg/a. This means that one HWR can serve four PWRs with equal power. The fast reactor seems most promising. When Tc-99 target pins are irradiated in moderated subassemblies in the inner core of Superphenix (∼1240 MW e ), a transmutation half life of 15 years is obtained with a gross transmutation rate of 122 kg/a. These values become 18 years and 101 kg/a when non-moderated subassemblies are used for the irradiation. This implies that one fast reactor can serve four to five PWRs with equal power. The PWR seems not very effective for transmutation of Tc-99. Large inventories are needed to obtain a Tc-99 transmutation rate equal to the production rate (18 kg/a for a 900 MW e PWR). When all guide tubes of an UO 2 fuelled PWR are filled with Tc-99 with density of 5 g cm -3 , the transmutation half life is 39 years and the gross transmutation rate 64 kg/a. (orig./GL)

  6. A calculational study on neutron kinetics and thermodynamics of a gaseous core fission reactor

    International Nuclear Information System (INIS)

    Kuijper, J.C.

    1992-06-01

    A numerical and analytical study of the static and dynamic properties of a GCFR with oscillating fuel gas (uranium and carbon fluorides) is presented. Neutron kinetics parts of combined GCFR models are introduced. Thermodynamic properties of the GCFR and of the fuel gas are treated. (HP)

  7. Theory of neutron emission in fission

    International Nuclear Information System (INIS)

    Madland, D.G.

    1989-01-01

    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 /nu///sub p/. 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 /nu///sub p/ 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 /nu///sub p/ with higher accuracy than is currently possible. 17 refs., 11 figs

  8. Calculation of fission product behavior in a multiple reactor barriers in case of an accident

    International Nuclear Information System (INIS)

    Ezzedin, A. A.; Dakhil, A. S.; Elbaden, S. E.

    2012-12-01

    Radiation protection of the population in case of a reactor accident utilizes reference levels which are based on doses values. Therefore, adequate provisions for effective and timely dose assessment for population in case of accidents at nuclear power plant (NPP) are important. Developing the background for such provisions is the objective of this study. In particular, an exponential model has been developed and utilized to calculate the release rate of the most volatile gaseous materials from different reactor barriers. Calculation has been performed for noble gases (1 33X e, 1 35X e, 1 38X e, 8 5K r, 8 7K r, 8 8K r) and the halogens(1'3 1I , 1 32I , 1 33I , 1'3 4I , 1 35I ). The effective dose rate equivalent is calculations in the nearly stage of a reactor accident. Calculations are performed using the MCNP-4C code. The results are comparable with the final analysis report which utilizes different codes. Results of our calculation shows no excessive dose in populated regions and it is recommended to use secondary containment barrier for highly reduction of the release rate to the environment. (Author)

  9. FPDCYS and FPSPEC: computer programs for calculating fission-product beta and gamma multigroup spectra from ENDF/B-IV data

    International Nuclear Information System (INIS)

    Stamatelatos, M.G.; England, T.R.

    1977-05-01

    FPDCYS and FPSPEC are two FORTRAN computer programs used at the Los Alamos Scientific Laboratory (LASL), in conjunction with the CINDER-10 program, for calculating cumulative fission-product beta and/or gamma multigroup spectra in arbitrary energy structures, and for arbitrary neutron irradiation periods and cooling times. FPDCYS processes ENDF/B-IV fission-product decay energy data to generate multigroup beta and gamma spectra from individual ENDF/B-IV fission-product nuclides. FPSPEC further uses these spectra and the corresponding nuclide activities calculated by the CINDER-10 code to produce cumulative beta and gamma spectra in the same energy grids in which FPDCYS generates individual isotope decay spectra. The code system consisting of CINDER-10, FPDCYS, and FPSPEC has been used for comparisons with experimental spectra and continues to be used at LASL for generating spectra in special user-oriented group structures. 3 figures

  10. Signatures of fission dynamics in highly excited nuclei produced in 197AU(800 A MeV) on proton collisions

    International Nuclear Information System (INIS)

    Benlliure, J.; Armbruster, P.; Bernas, M.

    2001-09-01

    197 Au(800 A MeV)-on-proton collisions are used to investigate the fission dynamics at high excitation energy. The kinematic properties together with the isotopic identification of the fission fragments allow to determine the mass, charge and excitation energy of the fissioning nucleus at saddle. The comparison of these observables and the measured total fission cross section with model calculations evidences a clear hindrance of fission at high excitation energy that can be explained in terms of nuclear dissipation. Assuming a statistical evaporation for other de-excitation channels than fission, an estimated value of the transient time of fission of (3 ± 1) . 10 -21 s is obtained. (orig.)

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

    International Nuclear Information System (INIS)

    Dorado, B.

    2010-09-01

    Uranium dioxide UO 2 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 UO 2 , 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 UO 2 and provide quantitative information regarding point defect transport properties in the oxide fuel. (author)

  12. Ternary fission

    Indian Academy of Sciences (India)

    the energy minimization of all possible ternary breakups of a heavy radioactive nucleus. Further, within the TCM we have analysed the competition between different geometries as well as different positioning of the fragments. Also, an attempt was made to calculate the mass distribution of ternary fission process within the ...

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

    Energy Technology Data Exchange (ETDEWEB)

    Shaughnessy, Dawn A. [Univ. of California, Berkeley, CA (United States)

    2000-01-01

    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.

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

    International Nuclear Information System (INIS)

    Shaughnessy, Dawn A.

    2000-01-01

    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. 242 Es was produced via the 233 U( 14 N,5n) 242 Es 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 242 Es 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 (P DF ) was measured to be 0.006 ± 0.002. In conjunction with this experiment, the excitation functions of the 233 U( 14 N,xn) 247-x Es and 233 U( 15 N,xn) 248-x Es reactions were measured for 243 Es, 244 Es and 245 Es at projectile energies between 80 MeV and 100 MeV

  15. Development of calculation method for one-dimensional kinetic analysis in fission reactors, including feedback effects

    International Nuclear Information System (INIS)

    Paixao, S.B.; Marzo, M.A.S.; Alvim, A.C.M.

    1986-01-01

    The calculation method used in WIGLE code is studied. Because of the non availability of such a praiseworthy solution, expounding the method minutely has been tried. This developed method has been applied for the solution of the one-dimensional, two-group, diffusion equations in slab, axial analysis, including non-boiling heat transfer, accountig for feedback. A steady-state program (CITER-1D), written in FORTRAN 4, has been implemented, providing excellent results, ratifying the developed work quality. (Author) [pt

  16. 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.

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

    International Nuclear Information System (INIS)

    Xhonneux, Andre; Allelein, Hans-Josef

    2014-01-01

    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

  18. Calculation of multidimensional potential energy surfaces for even-even transuranium nuclei: systematic investigation of the triaxiality effect on the fission barrier

    Science.gov (United States)

    Chai, Qing-Zhen; Zhao, Wei-Juan; Liu, Min-Liang; Wang, Hua-Lei

    2018-05-01

    Static fission barriers for 95 even-even transuranium nuclei with charge number Z = 94–118 have been systematically investigated by means of pairing self-consistent Woods-Saxon-Strutinsky calculations using the potential energy surface approach in multidimensional (β 2, γ, β 4) deformation space. Taking the heavier 252Cf nucleus (with the available fission barrier from experiment) as an example, the formation of the fission barrier and the influence of macroscopic, shell and pairing correction energies on it are analyzed. The results of the present calculated β 2 values and barrier heights are compared with previous calculations and available experiments. The role of triaxiality in the region of the first saddle is discussed. It is found that the second fission barrier is also considerably affected by the triaxial deformation degree of freedom in some nuclei (e.g., the Z=112–118 isotopes). Based on the potential energy curves, general trends of the evolution of the fission barrier heights and widths as a function of the nucleon numbers are investigated. In addition, the effects of Woods-Saxon potential parameter modifications (e.g., the strength of the spin-orbit coupling and the nuclear surface diffuseness) on the fission barrier are briefly discussed. Supported by National Natural Science Foundation of China (11675148, 11505157), the Project of Youth Backbone Teachers of Colleges and Universities of Henan Province (2017GGJS008), the Foundation and Advanced Technology Research Program of Henan Province (162300410222), the Outstanding Young Talent Research Fund of Zhengzhou University (1521317002) and the Physics Research and Development Program of Zhengzhou University (32410017)

  19. Fission Research at IRMM

    Directory of Open Access Journals (Sweden)

    Al-Adili A.

    2010-03-01

    Full Text Available Fission Research at JRC-IRMM has a longstanding tradition. The present paper is discussing recent investigations of fission fragment properties of 238 U(n,f, 234 U(n,f, prompt neutron emission in fission of 252 Cf(SF as well as the prompt fission neutron spectrum of 235 U(n,f and is presenting the most important results.

  20. Daniel Gogny's vision for a microscopic theory of fission

    Science.gov (United States)

    Younes, W.

    2017-05-01

    Daniel Gogny made many contributions to our understanding of nuclear fission over a span of 35 years. This paper reviews some of those contributions, focusing in particular on fission dynamics, the challenges of describing scission in a quantum-mechanical context, and the calculation of fragment properties such as their mass, kinetic, and excitation energy distributions. The generator coordinate method provides the common theoretical framework within which these various aspects of fission are formulated.

  1. A rigorous nonorthogonal configuration interaction approach for the calculation of electronic couplings between diabatic states applied to singlet fission

    NARCIS (Netherlands)

    Wibowo, Meilani; Broer, Ria; Havenith, Remco W. A.

    2017-01-01

    For the design of efficient singlet fission chromophores, knowledge of the factors that govern the singlet fission rate is important. This rate is approximately proportional to the electronic coupling between the lowest (diabatic) spin singlet state that is populated following photoexcitation state

  2. FIFRELIN - TRIPOLI-4® coupling for Monte Carlo simulations with a fission model. Application to shielding calculations

    Science.gov (United States)

    Petit, Odile; Jouanne, Cédric; Litaize, Olivier; Serot, Olivier; Chebboubi, Abdelhazize; Pénéliau, Yannick

    2017-09-01

    TRIPOLI-4® Monte Carlo transport code and FIFRELIN fission model have been coupled by means of external files so that neutron transport can take into account fission distributions (multiplicities and spectra) that are not averaged, as is the case when using evaluated nuclear data libraries. Spectral effects on responses in shielding configurations with fission sampling are then expected. In the present paper, the principle of this coupling is detailed and a comparison between TRIPOLI-4® fission distributions at the emission of fission neutrons is presented when using JEFF-3.1.1 evaluated data or FIFRELIN data generated either through a n/g-uncoupled mode or through a n/g-coupled mode. Finally, an application to a modified version of the ASPIS benchmark is performed and the impact of using FIFRELIN data on neutron transport is analyzed. Differences noticed on average reaction rates on the surfaces closest to the fission source are mainly due to the average prompt fission spectrum. Moreover, when working with the same average spectrum, a complementary analysis based on non-average reaction rates still shows significant differences that point out the real impact of using a fission model in neutron transport simulations.

  3. Nondestructive analysis of the RA fuel burnup, Calculation of the gamma activity ratio of fission products in the fuel - program QU0C1

    International Nuclear Information System (INIS)

    Bulovic, V.F.

    1973-01-01

    The γ radiation of RA reactor fuel element was measured under precisely defined measuring conditions. The spectrum was analysed by spectrometer with semiconductor Ge(Li) detector. The gamma counting rate in the fuel spectrum is defined as a function of fission product activity, gamma energy and yield, fuel thickness and additional absorbers, dimensions of the gamma collimator. Activity ratio of two fission products is defined as a function of counting rate peaks and part of the mentioned quantities. Four options for calculating the activities for fission products are discussed. Three of them are covered by the QU0C1 code written in FORTRAN for the CDC 3600 computer. The code is included in this report [sr

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

    International Nuclear Information System (INIS)

    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

  5. Calculation of thermophysical properties of sodium

    International Nuclear Information System (INIS)

    Fink, J.K.; Leibowitz, L.

    1981-01-01

    The thermodynamic properties of sodium previously recommended by Padilla have been updated. As much as possible, the approach described by Padilla has been used. For sodium in the states of saturated liquid and vapor, subcooled liquid and superheated vapor, the following thermodynamic properties were determined: enthalpy, heat capacity (constant pressure and constant volume), pressure, density, thermal-expansion coefficient, and compressibility (adiabatic and isothermal). In addition to the above properties, thermodynamic properties including heat of fusion, heat of vaporization, surface tension, speed of sound and transport properties of themal conductivity, thermal diffusivity, emissivity, and viscosity were determined for saturated sodium

  6. SPARC-90: A code for calculating fission product capture in suppression pools

    International Nuclear Information System (INIS)

    Owczarski, P.C.; Burk, K.W.

    1991-10-01

    This report describes the technical bases and use of two updated versions of a computer code initially developed to serve as a tool for calculating aerosol particle retention in boiling water reactor (BWR) pressure suppression pools during severe accidents, SPARC-87 and SPARC-90. The most recent version is SPARC-90. The initial or prototype version (Owczarski, Postma, and Schreck 1985) was improved to include the following: rigorous treatment of local particle deposition velocities on the surface of oblate spherical bubbles, new correlations for hydrodynamic behavior of bubble swarms, models for aerosol particle growth, both mechanistic and empirical models for vent exit region scrubbing, specific models for hydrodynamics of bubble breakup at various vent types, and models for capture of vapor iodine species. A complete user's guide is provided for SPARC-90 (along with SPARC-87). A code description, code operating instructions, partial code listing, examples of the use of SPARC-90, and summaries of experimental data comparison studies also support the use of SPARC-90. 29 refs., 4 figs., 11 tabs

  7. Half-lives for proton emission, alpha decay, cluster radioactivity, and cold fission processes calculated in a unified theoretical framework

    Energy Technology Data Exchange (ETDEWEB)

    Duarte, S.B.; Tavares, O.A.P.; Guzman, F.; Dimarco, A. [Centro Brasileiro de Pesquisas Fisicas (CBPF), Rio de Janeiro, RJ (Brazil); Garcia, F. [Sao Paulo Univ., SP (Brazil). Inst. de Fisica; Universidade Estadual de Santa Cruz, Ilheus, BA (Brazil). Dept. de Ciencias Exatas e Tecnologicas; Rodriguez, O. [Sao Paulo Univ., SP (Brazil). Inst. de Fisica; Instituto Superior de Ciencias e Tecnologia Nucleares, La Habana (Cuba); Goncalves, M. [Instituto de Radioprotecao e Dosimetria (IRD), Rio de Janeiro, RJ (Brazil)

    2002-01-01

    Half-life values of spontaneous nuclear decay processes are presented in the framework of the Effective Liquid Drop Model (ELDM) using the combination of varying mass asymmetry shape description for the mass transfer with Werner-Wheeler's inertia coefficient V{sub MAS}/WW. The calculated half-lives of ground-state to ground-state transitions for the proton emission, alpha decay, cluster radioactivity, and cold fission processes are compared with experimental data. Results have shown that the ELDM is a very efficient model to describe these different decay processes in a same, unified theoretical framework. A Table listing the predicted half-life values, {tau}{sub c} is presented for all possible cases of spontaneous nuclear break-up such that -7.30 <{approx_equal} log{sub 10} {tau}{sub c} [S] <{approx_equal} 27.50 and log {sub 10}({tau}/{tau}{sub c}) > -17.0, where {tau} is the total half-life of the parent nucleus. (author)

  8. 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.

  9. Structures and properties of (U,Pu)O{sub 2} containing non-active fission products. A simulation of irradiated nuclear fuel; Structure et proprietes de (U, Pu)O{sub 2} contenant des produits de fission sous forme inactive. Une simulation de combustible nucleaire irradie

    Energy Technology Data Exchange (ETDEWEB)

    Schmitz, F [Commissariat a l' Energie Atomique, Fontenay-aux-Roses (France). Centre d' Etudes Nucleaires

    1969-07-01

    We have made oxides with the same uranium and plutonium content, the same stoichiometry and the same fission product content as an oxide fuel (U{sub 0,8}PuO{sub 2})O{sub 1,96} after 2 per cent burn up. We have calculated the stoichiometry changes due to irradiation and checked the calculation by X rays parameters measurements. We have calculated and measured the contraction of the oxide lattice due to fission products in solid solution. Microprobe analysis of precipitates have been made and have lead to the identification of non metallic barium containing compounds and have shown the particular behaviour of molybdenum. Some physical properties have been measured especially the electrical resistivity, the thermal diffusivity and the vapour pressure of zirconium in solid solution. (author) [French] Nous avons fabrique des oxydes dont la composition en uranium et plutonium, la stoechiometrie et la teneur en produit de fission, sont identiques a celles d'un oxyde (U{sub 0,8}PuO{sub 2})O{sub 1,96} ayant subi 2 pour cent de combustion. Nous avons calcule les changements de stoechiometrie entraines par l'irradiation et controle ces calculs par des mesures de parametre. Nous avons calcule et mesure la contraction du reseau due aux produits de fissions solubles dans la matrice. Des analyses a la microsonde des precipites de produits de fission insolubles ont ete faites et ont conduit a l'identification de composes non metalliques contenant du baryum et a la mise en evidence du role particulier du molybdene. Certaines proprietes physiques ont ete mesurees sur ces composes, en particulier la resistivite electrique, la diffusivite thermique et la tension de vapeur du zirconium dissout dans la matrice. (auteur)

  10. A method of calculating fission gas diffusion from UO{sub 2} fuel and its application to the X-2-f loop test

    Energy Technology Data Exchange (ETDEWEB)

    Booth, A H

    1957-09-15

    A method for calculating the fraction of the rare gas fission products that diffuses out of a UO{sub 2} fuel element under conditions In a reactor is outlined, The method is based on the values of the diffusion constant found in laboratory experiments, as described In CRDC-718, and assumes that these remain unaltered during the period that the fuel is in the reactor, The method has been applied to two types of oxide in the X-2-f loop test of 1956 and the results compared with the amounts of fission gas found by analysis of the gases collected in sheath puncture experiments, as described in CRDC-719. The calculated values depend heavily on the estimated temperatures In the fuel. They are in close agreement with the experimental values provided that, in calculating the temperature, certain assumptions are made regarding the thermal expansion of the oxide cylinder. (author)

  11. CACA-2: revised version of CACA-a heavy isotope and fission-product concentration calculational code for experimental irradiation capsules

    International Nuclear Information System (INIS)

    Allen, E.J.

    1976-02-01

    A computer program is described which calculates nuclide concentration histories, power or neutron flux histories, burnups, and fission-product birthrates for fueled experimental capsules subjected to neutron irradiations. Seventeen heavy nuclides in the chain from 232 Th to 242 Pu and a user-specified number of fission products are treated. A fourth-order Runge-Kutta calculational method solves the differential equations for nuclide concentrations as a function of time. For a particular problem, a user-specified number of fuel regions may be treated. A fuel region is described by volume, length, and specific irradiation history. A number of initial fuel compositions may be specified for each fuel region. The irradiation history for each fuel region can be divided into time intervals, and a constant power density or a time-dependent neutron flux is specified for each time interval. Also, an independent cross-section set may be selected for each time interval in each irradiation history. The fission-product birthrates for the first composition of each fuel region are summed to give the total fission-product birthrates for the problem

  12. Calculation characterization of spent fuel hazard related to partitioning and transmutation of minor actinides and fission products

    International Nuclear Information System (INIS)

    Gerasimov, A. S.; Bergelson, B. R.; Tikhomirov, G.V.; Volovik, A.I. . E-mail of corresponding author: geras@itep.ru; Gerasimov, A.S.)

    2005-01-01

    Radiotoxicity is one of important characteristics of radwaste hazard. Radiotoxicity of actinides and fission products from spent fuel of VVER-1000 reactor for processes of burnup, long-term storage, and transmutation is discussed. (author)

  13. Pseudopotentials for calculating the bulk and surface properties of solids

    International Nuclear Information System (INIS)

    Cohen, M.L.

    1983-01-01

    A survey is presented describing research in condensed matter physics using pseudopotentials to calculate electronic, structural, and vibrational properties of solids. Semiconductors are emphasized, and both bulk and surface calculations are discussed. (author) [pt

  14. The use of averages and other summation quantities in the testing of evaluated fission product yield and decay data. Applications to ENDF/B(IV)

    International Nuclear Information System (INIS)

    Walker, W.H.

    1976-01-01

    Averages of some fission product properties can be obtained by multiplying the fission product yield for each fission product by the value of the property (e.g. mass, atomic number, mass defect) for that fission product and summing all significant contributions. These averages can be used to test the reliability of the yield set or provide useful data for reactor calculations. The report gives the derivation of these averages and discusses their application using the ENDF/B(IV) fission product library. The following quantities are treated here: the number of fission products per fission ΣYsub(i); the average mass number and the average number of neutrons per fission; the average atomic number of the stable fission products and the average number of β-decays per fission; the average mass defect of the stable fission products and the total energy release per fission; the average decay energy per fission (beta, gamma and anti-neutrino); the average β-decay energy per fission; individual and group-averaged delayed neutron emission; the total yield for each fission product element. Wherever it is meaningful to do so, a sum is subdivided into its light and heavy mass components. The most significant differences between calculated values based on ENDF/B(IV) and measurements are the β and γ decay energies for 235 U thermal fission and delayed neutron yields for other fissile nuclides, most notably 238 U. (author)

  15. 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)

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

    International Nuclear Information System (INIS)

    Gasnier, E.

    2013-01-01

    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 SiO 2 -B 2 O 3 -Al 2 O 3 -Na 2 O-CaO-Ln 2 O 3 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) [fr

  17. EURISOL-DS Multi-MWatt Hg Target: Neutron flux and fission rate calculations for the MAFF configuration

    CERN Document Server

    Romanets, Y; Vaz, P; Herrera-Martinez, A; Kadi, Y; Kharoua, C; Lettry, J; Lindroos, M

    The EURISOL (The EURopean Isotope Separation On-Line Radioactive Ion Beam) project aims at producing high intensity radioactive ion beams produced by neutron induced fission on a fissile target (235U) surrounding a liquid mercury converter. A proton beam of 1 GeV and 4 MW impinges on the Hg converter generating by spallation reactions high neutron fluxes. In this work the state-of-the-art Monte Carlo codes MCNPX and FLUKA were used to assess the neutronics performance of the system which geometry, inspired from the MAFF concept, allows a versatile manipulation of the fission targets. The objective of the study was to optimize the geometry of the system and the materials used in the fuel and reflector elements of the system, in order to achieve the highest possible fission rate.

  18. The calculation of thermodynamic properties of molecules

    DEFF Research Database (Denmark)

    van Speybroeck, Veronique; Gani, Rafiqul; Meier, Robert Johan

    2010-01-01

    Thermodynamic data are key in the understanding and design of chemical processes. Next to the experimental evaluation of such data, computational methods are valuable and sometimes indispensable tools in obtaining heats of formation and Gibbs free energies. The major toolboxes to obtain such quan......Thermodynamic data are key in the understanding and design of chemical processes. Next to the experimental evaluation of such data, computational methods are valuable and sometimes indispensable tools in obtaining heats of formation and Gibbs free energies. The major toolboxes to obtain...... molecules the combination of group contribution methods with group additive values that are determined with the best available computational ab initio methods seems to be a viable alternative to obtain thermodynamic properties near chemical accuracy. New developments and full use of existing tools may lead...

  19. Fast fission phenomena

    International Nuclear Information System (INIS)

    Gregoire, Christian.

    1982-03-01

    Experimental studies of fast fission phenomena are presented. The paper is divided into three parts. In the first part, problems associated with fast fission processes are examined in terms of interaction potentials and a dynamic model is presented in which highly elastic collisions, the formation of compound nuclei and fast fission appear naturally. In the second part, a description is given of the experimental methods employed, the observations made and the preliminary interpretation of measurements suggesting the occurence of fast fission processes. In the third part, our dynamic model is incorporated in a general theory of the dissipative processes studied. This theory enables fluctuations associated with collective variables to be calculated. It is applied to highly inelastic collisions, to fast fission and to the fission dynamics of compound nuclei (for which a schematic representation is given). It is with these calculations that the main results of the second part can be interpreted [fr

  20. Spontaneous fission of superheavy nuclei

    Indian Academy of Sciences (India)

    The fission-like configurations are used for the total deformation energy calculations. A ... oscillator potential for the two fission fragment regions reads as ... Beyond this limit, the contribution of more remote levels is negligible. Once the density ...

  1. Theoretical Description of the Fission Process

    International Nuclear Information System (INIS)

    Nazarewicz, Witold

    2009-01-01

    Advanced theoretical methods and high-performance computers may finally unlock the secrets of nuclear fission, a fundamental nuclear decay that is of great relevance to society. In this work, we studied the phenomenon of spontaneous fission using the symmetry-unrestricted nuclear density functional theory (DFT). Our results show that many observed properties of fissioning nuclei can be explained in terms of pathways in multidimensional collective space corresponding to different geometries of fission products. From the calculated collective potential and collective mass, we estimated spontaneous fission half-lives, and good agreement with experimental data was found. We also predicted a new phenomenon of trimodal spontaneous fission for some transfermium isotopes. Our calculations demonstrate that fission barriers of excited superheavy nuclei vary rapidly with particle number, pointing to the importance of shell effects even at large excitation energies. The results are consistent with recent experiments where superheavy elements were created by bombarding an actinide target with 48-calcium; yet even at high excitation energies, sizable fission barriers remained. Not only does this reveal clues about the conditions for creating new elements, it also provides a wider context for understanding other types of fission. Understanding of the fission process is crucial for many areas of science and technology. Fission governs existence of many transuranium elements, including the predicted long-lived superheavy species. In nuclear astrophysics, fission influences the formation of heavy elements on the final stages of the r-process in a very high neutron density environment. Fission applications are numerous. Improved understanding of the fission process will enable scientists to enhance the safety and reliability of the nation's nuclear stockpile and nuclear reactors. The deployment of a fleet of safe and efficient advanced reactors, which will also minimize radiotoxic

  2. Recent Results from Lohengrin on Fission Yields and Related Decay Properties

    Science.gov (United States)

    Serot, O.; Amouroux, C.; Bidaud, A.; Capellan, N.; Chabod, S.; Ebran, A.; Faust, H.; Kessedjian, G.; Köester, U.; Letourneau, A.; Litaize, O.; Martin, F.; Materna, T.; Mathieu, L.; Panebianco, S.; Regis, J.-M.; Rudigier, M.; Sage, C.; Urban, W.

    2014-05-01

    The Lohengrin mass spectrometer is one of the 40 instruments built around the reactor of the Institute Laue-Langevin (France) which delivers a very intense thermal neutron flux. Usually, Lohengrin was combined with a high-resolution ionization chamber in order to obtain good nuclear charge discrimination within a mass line, yielding an accurate isotopic yield determination. Unfortunately, this experimental procedure can only be applied for fission products with a nuclear charge less than about 42, i.e. in the light fission fragment region. Since 2008, a large collaboration has started with the aim of studying various fission aspects, mainly in the heavy fragment region. For that, a new experimental setup which allows isotopic identification by γ-ray spectrometry has been developed and validated. This technique was applied on the 239Pu(nth,f) reaction where about 65 fission product yields were measured with an uncertainty that has been reduced on average by a factor of 2 compared with what was that previously available in nuclear data libraries. The same γ-ray spectrometric technique is currently being applied to the study of the 233U(nth,f) reaction. Our aim is to deduce charge and mass distributions of the fission products and to complete the experimental data that exist mainly for light fission fragments. The measurement of 41 mass yields from the 241Am(2nth,f) reaction has been also performed. In addition to these activities on fission yield measurements, various new nanosecond isomers were discovered. Their presence can be revealed from a strong deformed ionic charge distribution compared to a 'normal' Gaussian shape. Finally, a new neutron long-counter detector designed to have a detection efficiency independent of the detected neutron energy has been built. Combining this neutron device with a Germanium detector and a beta-ray detector array allowed us to measure the beta-delayed neutron emission probability Pn of some important fission products for reactor

  3. Advanced burnup calculation code system in a subcritical state with continuous-energy Monte Carlo code for fusion-fission hybrid reactor

    International Nuclear Information System (INIS)

    Matsunaka, Masayuki; Ohta, Masayuki; Miyamaru, Hiroyuki; Murata, Isao

    2009-01-01

    The fusion-fission (FF) hybrid reactor is a promising energy source that is thought to act as a bridge between the existing fission reactor and the genuine fusion reactor in the future. The burnup calculation system that aims at precise burnup calculations of a subcritical system was developed for the detailed design of the FF hybrid reactor, and the system consists of MCNP, ORIGEN, and postprocess codes. In the present study, the calculation system was substantially modified to improve the calculation accuracy and at the same time the calculation speed as well. The reaction rate estimation can be carried out accurately with the present system that uses track-length (TL) data in the continuous-energy treatment. As for the speed-up of the reaction rate calculation, a new TL data bunching scheme was developed so that only necessary TL data are used as long as the accuracy of the point-wise nuclear data is conserved. With the present system, an example analysis result for our proposed FF hybrid reactor is described, showing that the computation time could really be saved with the same accuracy as before. (author)

  4. Detection of alpha particles and Cf-252 fission fragments with solid track detectors and surface barrier detector. Efficiency calculation

    International Nuclear Information System (INIS)

    Khouri, M.T.F.C.; Koskinas, M.F.; Andrade, C. de; Vilela, E.C.; Hinostroza, H.; Kaschiny, J.E.A.; Costa, M.S. da; Rizzo, P.; Santos, W.M.S.

    1990-01-01

    A technique for particle detection by using track solid detector and also types of revealing and result analysis are presented concerned to Cf-252 fission fragments detection. Measurements of alpha particles detection efficiency using Makrofol E and surface barrier detector are performed. (L.C.J.A.)

  5. Delayed fission

    Energy Technology Data Exchange (ETDEWEB)

    Hatsukawa, Yuichi [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    1997-07-01

    Delayed fission is a nuclear decay process that couples {beta} decay and fission. In the delayed fission process, a parent nucleus undergoes {beta} decay and thereby populates excited states in the daughter. If these states are of energies comparable to or greater than the fission barrier of the daughter, then fission may compete with other decay modes of the excited states in the daughter. In this paper, mechanism and some experiments of the delayed fission will be discussed. (author)

  6. Performance Analysis of Fission and Surface Source Iteration Method for Domain Decomposed Monte Carlo Whole-Core Calculation

    International Nuclear Information System (INIS)

    Jo, Yu Gwon; Oh, Yoo Min; Park, Hyang Kyu; Park, Kang Soon; Cho, Nam Zin

    2016-01-01

    In this paper, two issues in the FSS iteration method, i.e., the waiting time for surface source data and the variance biases in local tallies are investigated for the domain decomposed, 3-D continuous-energy whole-core calculation. The fission sources are provided as usual, while the surface sources are provided by banking MC particles crossing local domain boundaries. The surface sources serve as boundary conditions for nonoverlapping local problems, so that each local problem can be solved independently. In this paper, two issues in the FSS iteration are investigated. One is quantifying the waiting time of processors to receive surface source data. By using nonblocking communication, 'time penalty' to wait for the arrival of the surface source data is reduced. The other important issue is underestimation of the sample variance of the tally because of additional inter-iteration correlations in surface sources. From the numerical results on a 3-D whole-core test problem, it is observed that the time penalty is negligible in the FSS iteration method and that the real variances of both pin powers and assembly powers are estimated by the HB method. For those purposes, three cases; Case 1 (1 local domain), Case 2 (4 local domains), Case 3 (16 local domains) are tested. For both Cases 2 and 3, the time penalties for waiting are negligible compared to the source-tracking times. However, for finer divisions of local domains, the loss of parallel efficiency caused by the different number of sources for local domains in symmetric locations becomes larger due to the stochastic errors in source distributions. For all test cases, the HB method very well estimates the real variances of local tallies. However, it is also noted that the real variances of local tallies estimated by the HB method show slightly smaller than the real variances obtained from 30 independent batch runs and the deviations become larger for finer divisions of local domains. The batch size used for the HB

  7. Correlation of errors in the Monte Carlo fission source and the fission matrix fundamental-mode eigenvector

    International Nuclear Information System (INIS)

    Dufek, Jan; Holst, Gustaf

    2016-01-01

    Highlights: • Errors in the fission matrix eigenvector and fission source are correlated. • The error correlations depend on coarseness of the spatial mesh. • The error correlations are negligible when the mesh is very fine. - Abstract: Previous studies raised a question about the level of a possible correlation of errors in the cumulative Monte Carlo fission source and the fundamental-mode eigenvector of the fission matrix. A number of new methods tally the fission matrix during the actual Monte Carlo criticality calculation, and use its fundamental-mode eigenvector for various tasks. The methods assume the fission matrix eigenvector is a better representation of the fission source distribution than the actual Monte Carlo fission source, although the fission matrix and its eigenvectors do contain statistical and other errors. A recent study showed that the eigenvector could be used for an unbiased estimation of errors in the cumulative fission source if the errors in the eigenvector and the cumulative fission source were not correlated. Here we present new numerical study results that answer the question about the level of the possible error correlation. The results may be of importance to all methods that use the fission matrix. New numerical tests show that the error correlation is present at a level which strongly depends on properties of the spatial mesh used for tallying the fission matrix. The error correlation is relatively strong when the mesh is coarse, while the correlation weakens as the mesh gets finer. We suggest that the coarseness of the mesh is measured in terms of the value of the largest element in the tallied fission matrix as that way accounts for the mesh as well as system properties. In our test simulations, we observe only negligible error correlations when the value of the largest element in the fission matrix is about 0.1. Relatively strong error correlations appear when the value of the largest element in the fission matrix raises

  8. Calculations of fission rate distribution in the core of WWER-1000 mock-up on the LR-0 reactor using alternative methods and comparison with results of measurements

    International Nuclear Information System (INIS)

    Zaritskiy, S.; Kovalishin, A.; Tsvetkov, T.; Rypar, V.; Svadlenkova, M.

    2011-01-01

    General review of experimental and calculation researches on WWER-440 and WWER-1000 mock-ups on the reactor LR-0 was introduced on the twentieth Symposium AER. The experimental core fission rate distribution was obtained by means of gamma-scanning of the fuel pins - 140La single peak (1596 keV) measurements and wide energy range (approximately 600-900 keV) measurements. Altogether from 260 to 500 fuel pins were scanned in different experiments. The measurements were arranged in the middle of the fuel (the active part of pin). Pin-to-pin calculations of the WWER-1000 mock-up core fission rate distribution were performed with several codes: Monte Carlo codes MCU-REA/2 and MCNPX with different nuclear data libraries, diffusion code RADAR (63 energy groups library) and code SVL based on Surface Harmonics Method (69 energy groups). Calculated data are compared with experimental ones. The obtained results allow developing the benchmark for core calculations methodologies, evaluating and validating source reliability for the out-of-core (inside and outside pressure vessel) neutron transport calculations. (Authors)

  9. Theoretical descriptions of neutron emission in fission

    International Nuclear Information System (INIS)

    Madland, D.G.

    1991-01-01

    Brief descriptions are given of the observables in neutron emission in fission together with early theoretical representations of two of these observables, namely, the prompt fission neutron spectrum N(E) and the average prompt neutron multiplicity ν-bar p . This is followed by summaries, together with examples, of modern approaches to the calculation of these two quantities. Here, emphasis is placed upon the predictability and accuracy of the new approaches. In particular, the dependencies of N(E) and ν-bar p upon the fissioning nucleus and its excitation energy are discussed. Then, recent work in multiple-chance fission and other recent work involving new measurements are presented and discussed. Following this, some properties of fission fragments are mentioned that must be better known and better understood in order to calculate N(E) and ν-bar p with higher accuracy than is currently possible. In conclusion, some measurements are recommended for the purpose of benchmarking simultaneous calculations of neutron emission and gamma emission in fission. (author). 32 refs, 26 figs

  10. Fission product yields

    International Nuclear Information System (INIS)

    Valenta, V.; Hep, J.

    1978-01-01

    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 235 U, 239 Pu, 241 Pu and for fast fission (approximately 1 MeV) of 235 U, 238 U, 239 Pu, 241 Pu; 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)

  11. Synthesis, Spectroscopic Properties and DFT Calculation of Novel ...

    Indian Academy of Sciences (India)

    L1) identifies its molecular structure and reveals π-π stacking. The synthetic mechanisms for L2, L3 were studied by density functional theory calculations. And a comprehensive study of spectroscopic properties involving experimental data and ...

  12. Relativistic Coulomb Fission

    Science.gov (United States)

    Norbury, John W.

    1992-01-01

    Nuclear fission reactions induced by the electromagnetic field of relativistic nuclei are studied for energies relevant to present and future relativistic heavy ion accelerators. Cross sections are calculated for U-238 and Pu-239 fission induced by C-12, Si-28, Au-197, and U-238 projectiles. It is found that some of the cross sections can exceed 10 b.

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

    International Nuclear Information System (INIS)

    Blink, J.A.

    1985-03-01

    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

  14. Intermediate energy nuclear fission

    International Nuclear Information System (INIS)

    Hylten, G.

    1982-01-01

    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)

  15. New calculation for the neutron-induced fission cross section of 233Pa between 1.0 and 3.0 MeV

    International Nuclear Information System (INIS)

    Mesa, J.; Deppman, A.; Likhachev, V.P.; Arruda-Neto, J.D.T.; Manso, M.V.; Garcia, C.E.; Rodriguez, O.; Guzman, F.; Garcia, F.

    2003-01-01

    The 233 Pa(n,f) cross section, a key ingredient for fast reactors and accelerators driven systems, was measured recently with relatively good accuracy [F. Tovesson et al., Phys. Rev. Lett. 88, 062502 (2002)]. The results are at strong variance with accepted evaluations and an existing indirect experiment. This circumstance led us to perform a quite detailed and complete evaluation of the 233 Pa(n,f) cross section between 1.0 and 3.0 MeV, where use of our newly developed routines for the parametrization of the nuclear surface and the calculation of deformation parameters and level densities (including low-energy discrete levels) were made. The results show good quantitative and excellent qualitative agreement with the experimental direct data obtained by Tovesson et al. [F. Tovesson et al., Phys. Rev. Lett. 88, 062502 (2002)]. Additionally, our methodology opens new possibilities for the analysis of subthreshold fission and above threshold second-chance fission for both 233 Pa and its decay product 233 U, as well as other strategically important fissionable nuclides

  16. 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 be...

  17. Daniel Gogny's vision for a microscopic theory of fission

    Energy Technology Data Exchange (ETDEWEB)

    Younes, W. [Lawrence Livermore National Laboratory, Livermore, CA (United States)

    2017-05-15

    Daniel Gogny made many contributions to our understanding of nuclear fission over a span of 35 years. This paper reviews some of those contributions, focusing in particular on fission dynamics, the challenges of describing scission in a quantum-mechanical context, and the calculation of fragment properties such as their mass, kinetic, and excitation energy distributions. The generator coordinate method provides the common theoretical framework within which these various aspects of fission are formulated. (orig.)

  18. Fusion-fission dynamics

    International Nuclear Information System (INIS)

    Blocki, J.; Planeta, R.; Brzychczyk, J.; Grotowski, K.

    1992-01-01

    Classical dynamical calculations of the heavy ion induced fission processes have been performed for the reactions 40 Ar+ 141 Pr, 20 Ne+ 165 Ho and 12 C+ 175 Lu leading to the iridium like nucleus. As a result prescission lifetimes were obtained and compared with the experimental values. The comparison between the calculated and experimental lifetimes indicates that the one-body dissipation picture is much more relevant in describing the fusion-fission dynamics than the two-body one. (orig.)

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

    Energy Technology Data Exchange (ETDEWEB)

    James, G.D.; Lynn, J.E.; Michaudon, A.; Rowlands, J.; de Saussure, G.

    1981-01-01

    A general presentation of current knowledge of the fission process is given with emphasis on the low energy fission of actinide nuclei and neutron induced fission. The need for and the required accuracy of fission cross section data in nuclear energy programs are discussed. A summary is given of the steps involved in fission cross section measurement and the range of available techniques. Methods of fission detection are described with emphasis on energy dependent changed and detector efficiency. Examples of cross section measurements are given and data reduction is discussed. The calculation of fission cross sections is discussed and relevant nuclear theory including the formation and decay of compound nuclei and energy level density is introduced. A description of a practical computation of fission cross sections is given.

  20. Studies on the properties of hard-spectrum, actinide fissioning reactors. Final report

    International Nuclear Information System (INIS)

    Nelson, J.B.; Prichard, A.W.; Schofield, P.E.; Robinson, A.H.; Spinrad, B.I.

    1980-01-01

    It is technically feasible to construct an operable (e.g., safe and stable) reactor to burn waste actinides rapidly. The heart of the concept is a driver core of EBR-II type, with a central radial target zone in which fuel elements, made entirely of waste actinides are exposed. This target fuel undergoes fission, as a result of which actinides are rapidly destroyed. Although the same result could be achieved in more conventionally designed LWR or LMFBR systems, the fast spectrum reactor does a much more efficient job, by virtue of the fact that in both LWR and LMFBR reactors, actinide fission is preceded by several captures before a fissile nuclide is formed. In the fast spectrum reactor that is called ABR (actinide burning reactor), these neutron captures are short-circuited

  1. Robust singlet fission in pentacene thin films with tuned charge transfer interactions.

    Science.gov (United States)

    Broch, K; Dieterle, J; Branchi, F; Hestand, N J; Olivier, Y; Tamura, H; Cruz, C; Nichols, V M; Hinderhofer, A; Beljonne, D; Spano, F C; Cerullo, G; Bardeen, C J; Schreiber, F

    2018-03-05

    Singlet fission, the spin-allowed photophysical process converting an excited singlet state into two triplet states, has attracted significant attention for device applications. Research so far has focused mainly on the understanding of singlet fission in pure materials, yet blends offer the promise of a controlled tuning of intermolecular interactions, impacting singlet fission efficiencies. Here we report a study of singlet fission in mixtures of pentacene with weakly interacting spacer molecules. Comparison of experimentally determined stationary optical properties and theoretical calculations indicates a reduction of charge-transfer interactions between pentacene molecules with increasing spacer molecule fraction. Theory predicts that the reduced interactions slow down singlet fission in these blends, but surprisingly we find that singlet fission occurs on a timescale comparable to that in pure crystalline pentacene. We explain the observed robustness of singlet fission in such mixed films by a mechanism of exciton diffusion to hot spots with closer intermolecular spacings.

  2. Fission and r-process nucleosynthesis in neutron star mergers

    International Nuclear Information System (INIS)

    Giuliani, Samuel Andrea

    2018-01-01

    Fission plays a crucial role for the r-process nucleosynthesis in neutron star mergers. Due to the high neutron densities achieved in this astrophysical scenario the sequence of neutron captures and beta decays that constitutes the r process produces superheavy neutron rich nuclei that become unstable against fission. Fission determines thus the heaviest nuclei that can be produced by the r process and the fission yields shape the abundances of lighter nuclei. But despite the key role of fission the sensitivity of the r-process nucleosynthesis to uncertainties in fission predictions has not been explored. Nowadays there are only few set of fission rates suited for r-process calculations and most of them rely on a simplified treatment of the fission process. In this thesis we go beyond these approximations and compute the fission properties of r-process nuclei using the energy density functional approach. Fission is described as a tunneling process where the nucleus ''moves'' in a collective space characterized by coordinates describing the nuclear shape. Thus fission depends on the evolution of the energy with the deformation but also on the inertia due to the motion in the collective space. This is analogous to the quantum mechanical tunneling of a particle inside a potential well. In our study the relevant quantities for the description of the fission process are consistently computed for 3642 nuclei following the Hartree-Fock-Bogolyubov theory with constraining operators. We perform an extensive benchmark against the available experimental data and explore the variations of the fission properties along the superheavy landscape. We find that while collective inertias have a strong impact in the fission probabilities of light nuclei their role becomes less relevant in r -process nuclei. Within the statistical model we compute the neutron induced stellar reaction rates relevant for the r-process nucleosynthesis. These sets of stellar reaction

  3. Nuclear fission

    International Nuclear Information System (INIS)

    Kodama, T.

    1981-01-01

    The nuclear fission process is pedagogically reviewed from a macroscopic-microscopic point of view. The Droplet model is considered. The fission dynamics is discussed utilizing path integrals and semiclassical methods. (L.C.) [pt

  4. Fission in a Plasma

    Energy Technology Data Exchange (ETDEWEB)

    Younes, W. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2016-10-26

    A three-year theory project was undertaken to study the fission process in extreme astrophysical environments, such as the crust of neutron stars. In the first part of the project, the effect of electron screening on the fission process was explored using a microscopic approach. For the first time, these calculations were carried out to the breaking point of the nucleus. In the second part of the project, the population of the fissioning nucleus was calculated within the same microscopic framework. These types of calculations are extremely computer-intensive and have seldom been applied to heavy deformed nuclei, such as fissioning actinides. The results, tools and methodologies produced in this work will be of interest to both the basic-science and nuclear-data communities.

  5. Modelling the widths of fission observables in GEF

    Directory of Open Access Journals (Sweden)

    Schmidt K.-H.

    2013-03-01

    Full Text Available The widths of the mass distributions of the different fission channels are traced back to the probability distributions of the corresponding quantum oscillators that are coupled to the heat bath, which is formed by the intrinsic degrees of freedom of the fissioning system under the influence of pairing correlations and shell effects. Following conclusion from stochastic calculations of Adeev and Pashkevich, an early freezing due to dynamical effects is assumed. It is shown that the mass width of the fission channels in low-energy fission is strongly influenced by the zero-point motion of the corresponding quantum oscillator. The observed variation of the mass widths of the asymmetric fission channels with excitation energy is attributed to the energy-dependent properties of the heat bath and not to the population of excited states of the corresponding quantum oscillator.

  6. Microcomputer Calculation of Thermodynamic Properties from Molecular Parameters of Gases.

    Science.gov (United States)

    Venugopalan, Mundiyath

    1990-01-01

    Described in this article is a problem-solving activity which integrates the application of microcomputers with the learning of physical chemistry. Students use the program with spectroscopic data to calculate the thermodynamic properties and compare them with the values from the thermochemical tables. (Author/KR)

  7. 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)

    Vathonne, Emerson

    2014-01-01

    Uranium dioxide (UO 2 ) 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 UO 2 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 UO 2 . 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 UO 2 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) [fr

  8. Calculation of neutron interior source distribution within subcritical fission-chain reacting systems for a prescribed power density generation

    International Nuclear Information System (INIS)

    Moraes, Leonardo R.C.; Alves Filho, Hermes; Barros, Ricardo C.

    2017-01-01

    Accelerator Driven Systems (ADS) are sub-critical systems stabilized by stationary external sources of neutrons. A system is subcritical when the removal by absorption and leakage exceeds the production by fission and tends to shut down. On the other hand, any subcritical system can be stabilized by including time-independent external sources of neutrons. The goal of this work is to determine the intensity of uniform and isotropic sources of neutrons that must be added inside all fuel regions of a subcritical system so that it becomes stabilized, generating a prescribed distribution of electric power. A computer program has been developed in Java language to estimate the intensity of stationary sources of neutrons that must be included in the fuel regions to drive the subcritical system with a fixed power distribution prescribed by the user. The mathematical model used to achieve this goal was the energy multigroup, slab-geometry neutron transport equation in the discrete ordinates (S N ) formulation and the response matrix method was applied to solve the forward and the adjoint S N problems. Numerical results are given to verify the present. (author)

  9. Calculation of neutron interior source distribution within subcritical fission-chain reacting systems for a prescribed power density generation

    Energy Technology Data Exchange (ETDEWEB)

    Moraes, Leonardo R.C.; Alves Filho, Hermes; Barros, Ricardo C., E-mail: lrcmoraes@iprj.uerj.br, E-mail: halves@iprj.uerj.br, E-mail: ricardob@iprj.uerj.br [Universidade do Estado do Rio de Janeiro (UERJ), Nova Friburgo, RJ (Brazil). Programa de Pós-Graduação em Modelagem Computacional

    2017-07-01

    Accelerator Driven Systems (ADS) are sub-critical systems stabilized by stationary external sources of neutrons. A system is subcritical when the removal by absorption and leakage exceeds the production by fission and tends to shut down. On the other hand, any subcritical system can be stabilized by including time-independent external sources of neutrons. The goal of this work is to determine the intensity of uniform and isotropic sources of neutrons that must be added inside all fuel regions of a subcritical system so that it becomes stabilized, generating a prescribed distribution of electric power. A computer program has been developed in Java language to estimate the intensity of stationary sources of neutrons that must be included in the fuel regions to drive the subcritical system with a fixed power distribution prescribed by the user. The mathematical model used to achieve this goal was the energy multigroup, slab-geometry neutron transport equation in the discrete ordinates (S{sub N}) formulation and the response matrix method was applied to solve the forward and the adjoint S{sub N} problems. Numerical results are given to verify the present. (author)

  10. Continuous-energy adjoint flux and perturbation calculation using the iterated fission probability method in Monte-Carlo code TRIPOLI-4 and underlying applications

    International Nuclear Information System (INIS)

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

    2013-01-01

    The first goal of this paper is to present an exact method able to precisely evaluate very small reactivity effects with a Monte Carlo code (<10 pcm). it has been decided to implement the exact perturbation theory in TRIPOLI-4 and, consequently, to calculate a continuous-energy adjoint flux. The Iterated Fission Probability (IFP) method was chosen because it has shown great results in some other Monte Carlo codes. The IFP method uses a forward calculation to compute the adjoint flux, and consequently, it does not rely on complex code modifications but on the physical definition of the adjoint flux as a phase-space neutron importance. In the first part of this paper, the IFP method implemented in TRIPOLI-4 is described. To illustrate the efficiency of the method, several adjoint fluxes are calculated and compared with their equivalent obtained by the deterministic code APOLLO-2. The new implementation can calculate angular adjoint flux. In the second part, a procedure to carry out an exact perturbation calculation is described. A single cell benchmark has been used to test the accuracy of the method, compared with the 'direct' estimation of the perturbation. Once again the method based on the IFP shows good agreement for a calculation time far more inferior to the 'direct' method. The main advantage of the method is that the relative accuracy of the reactivity variation does not depend on the magnitude of the variation itself, which allows us to calculate very small reactivity perturbations with high precision. It offers the possibility to split reactivity contributions on both isotopes and reactions. Other applications of this perturbation method are presented and tested like the calculation of exact kinetic parameters (βeff, Λeff) or sensitivity parameters

  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. Effect of fission product interactions on the corrosion and mechanical properties of HTGR alloys

    International Nuclear Information System (INIS)

    Aronson, S.; Chow, J.G.Y.; Soo, P.; Friedlander, M.

    1978-01-01

    Preliminary experiments have been carried out to determine how fission product interactions may influence the mechanical integrity of reference HTGR structural metals. In this work Type 304 stainless steel, Incoloy 800 and Hastelloy X were heated to 550 to 650 0 C in the presence of CsI. It was found that no corrosion of the alloys occurred unless air or oxygen was also present. A mechanism for the observed behavior is proposed. A description is also given of some long term exposures of HTGR materials to more prototypic, low concentrations of I 2 , Te 2 and CsI in the presence of low partial pressures of O 2 . These samples are scheduled for mechanical bend tests after exposure to determine the degree of embrittlement

  13. Practical Suggestions for Calculating Supercritical Water-Steam Properties

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Seongil; Choi, Sangmin [Korea Advanced Institute of Science and Technology, Daejeon (Korea, Republic of)

    2016-12-15

    A standard procedure for determining water-steam properties has been established through an international collaboration in addition to a domestic effort. The current accepted international standard for industrial application is based on the IAPWS-IF97 (International Association for the Properties of Water and Steam-Industrial Formation 97). Based on this standard, the ASME (American Society of Mechanical Engineers)/NIST (National Institute of Standard and Technology) developed the REPROP program in the USA, and the JSME (Japan Society of Mechanical Engineers) developed the steam table and calculation code. Upon applying this standard procedure, modified procedures were proposed for computational convenience, particularly in the supercritical pressure region where non-smooth variations of water-steam properties were distinctively observed. In this paper, the internationally adopted procedures and the progress of related activities are briefly summarized. Some practical considerations are presented for the efficient execution of computational code.

  14. [Fission product yields of 60 fissioning reactions]. Final report

    International Nuclear Information System (INIS)

    Rider, B.F.

    1995-01-01

    In keeping with the statement of work, I have examined the fission product yields of 60 fissioning reactions. In co-authorship with the UTR (University Technical Representative) Talmadge R. England ''Evaluation and Compilation of Fission Product Yields 1993,'' LA-UR-94-3106(ENDF-349) October, (1994) was published. This is an evaluated set of fission product Yields for use in calculation of decay heat curves with improved accuracy has been prepared. These evaluated yields are based on all known experimental data through 1992. Unmeasured fission product yields are calculated from charge distribution, pairing effects, and isomeric state models developed at Los Alamos National Laboratory. The current evaluation has been distributed as the ENDF/B-VI fission product yield data set

  15. Barium 139 as Fission Indicator

    Energy Technology Data Exchange (ETDEWEB)

    Broda, E.

    1943-07-01

    This report is based on a measurement performed at the Cavendish Laboratory (Cambridge) by E. Broda in December 1943 where a technique has been worked out for measuring the fission density in a uranium containing medium in relative units by determining the amount of a suitable fission product formed. Generally a given fission product will be formed in natural uranium by slow neutron fission of U235 or by fast neutron fission of either U235 or U238. It is intended to translate the relative units into absolute units by comparison of the Ba yield with the indication of UF6 fission chamber in the same medium. This has to be done separately for fast and slow neutron fission as the yields may be different. Another application of the technique developed is the measurement of thermal neutron density in an uraniferous medium without using a detector subject to variations of sensitivity according to the properties of the medium. (nowak)

  16. Membrane Protein Properties Revealed through Data-Rich Electrostatics Calculations.

    Science.gov (United States)

    Marcoline, Frank V; Bethel, Neville; Guerriero, Christopher J; Brodsky, Jeffrey L; Grabe, Michael

    2015-08-04

    The electrostatic properties of membrane proteins often reveal many of their key biophysical characteristics, such as ion channel selectivity and the stability of charged membrane-spanning segments. The Poisson-Boltzmann (PB) equation is the gold standard for calculating protein electrostatics, and the software APBSmem enables the solution of the PB equation in the presence of a membrane. Here, we describe significant advances to APBSmem, including full automation of system setup, per-residue energy decomposition, incorporation of PDB2PQR, calculation of membrane-induced pKa shifts, calculation of non-polar energies, and command-line scripting for large-scale calculations. We highlight these new features with calculations carried out on a number of membrane proteins, including the recently solved structure of the ion channel TRPV1 and a large survey of 1,614 membrane proteins of known structure. This survey provides a comprehensive list of residues with large electrostatic penalties for being embedded in the membrane, potentially revealing interesting functional information. Copyright © 2015 Elsevier Ltd. All rights reserved.

  17. New fission valley for 258Fm and nuclei beyond

    International Nuclear Information System (INIS)

    Moeller, P.; Nix, J.R.; Swiatecki, W.J.

    1986-01-01

    Experimental results on the fission properties of nuclei close to 264 Fm show sudden and large changes with a change of only one or two neutrons or protons. The nucleus 258 Fm, for instance, undergoes symmetric fission with a half-life of about 0.4 ms and a kinetic energy peaked at about 235 MeV whereas 256 Fm undergoes asymmetric fission with a half-life of about 3 h and a kinetic energy peaked at about 200 MeV. Qualitatively, these sudden changes hve been postulated to be due to the emergence of fragment shells in symmetric fission products close to 132 Sn. A quantitative calculation that shows where high-kinetic-energy symmetric fission occurs and why it is associated with a sudden and large decrease in fission half-lives. The study is based on calculations of potential-energy surfaces in the macroscopic-microscopic model and a semi-empirical model for the nuclear inertia. The implications of the new fission valley on the stability of the heaviest elements is discussed. 33 refs., 12 figs

  18. Fission in Empire-II version 2.19 beta1, Lodi

    International Nuclear Information System (INIS)

    Sin, M.

    2003-01-01

    This is a description of the fission model implemented presently in EMPIRE-II. This package offers two ways to calculate the fission probability selected by parameters in the optional input. Fission barriers, fission transmission coefficients, fission cross sections and fission files are calculated

  19. Integral parameters for the Godiva benchmark calculated by using theoretical and adjusted fission spectra of 235U

    International Nuclear Information System (INIS)

    Caldeira, A.D.

    1987-05-01

    The theoretical and adjusted Watt spectrum representations for 235 U are used as weighting functions to calculate K eff and θ f 28 /θ f 25 for the benchmark Godiva. The results obtained show that the values of K eff and θ f 28 /θ f 25 are not affected by spectrum form change. (author) [pt

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

    International Nuclear Information System (INIS)

    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

  1. International conference on fifty years research in nuclear fission

    International Nuclear Information System (INIS)

    1989-02-01

    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)

  2. 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.

  3. 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.

  4. Calculation of the acoustical properties of triadic harmonies.

    Science.gov (United States)

    Cook, Norman D

    2017-12-01

    The author reports that the harmonic "tension" and major/minor "valence" of pitch combinations can be calculated directly from acoustical properties without relying on concepts from traditional harmony theory. The capability to compute the well-known types of harmonic triads means that their perception is not simply a consequence of learning an arbitrary cultural "idiom" handed down from the Italian Renaissance. On the contrary, for typical listeners familiar with diatonic music, attention to certain, definable, acoustical features underlies the perception of the valence (modality) and the inherent tension (instability) of three-tone harmonies.

  5. High-accuracy coupled cluster calculations of atomic properties

    Energy Technology Data Exchange (ETDEWEB)

    Borschevsky, A. [School of Chemistry, Tel Aviv University, 69978 Tel Aviv, Israel and Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland, Private Bag 102904, 0745 Auckland (New Zealand); Yakobi, H.; Eliav, E.; Kaldor, U. [School of Chemistry, Tel Aviv University, 69978 Tel Aviv (Israel)

    2015-01-22

    The four-component Fock-space coupled cluster and intermediate Hamiltonian methods are implemented to evaluate atomic properties. The latter include the spectra of nobelium and lawrencium (elements 102 and 103) in the range 20000-30000 cm{sup −1}, the polarizabilities of elements 112-114 and 118, required for estimating their adsorption enthalpies on surfaces used to separate them in accelerators, and the nuclear quadrupole moments of some heavy atoms. The calculations on superheavy elements are supported by the very good agreement with experiment obtained for the lighter homologues.

  6. High-accuracy coupled cluster calculations of atomic properties

    International Nuclear Information System (INIS)

    Borschevsky, A.; Yakobi, H.; Eliav, E.; Kaldor, U.

    2015-01-01

    The four-component Fock-space coupled cluster and intermediate Hamiltonian methods are implemented to evaluate atomic properties. The latter include the spectra of nobelium and lawrencium (elements 102 and 103) in the range 20000-30000 cm −1 , the polarizabilities of elements 112-114 and 118, required for estimating their adsorption enthalpies on surfaces used to separate them in accelerators, and the nuclear quadrupole moments of some heavy atoms. The calculations on superheavy elements are supported by the very good agreement with experiment obtained for the lighter homologues

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

    International Nuclear Information System (INIS)

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

    2008-01-01

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

  8. 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.

  9. Ab Initio Calculations of Transport Properties of Vanadium Oxides

    Science.gov (United States)

    Lamsal, Chiranjivi; Ravindra, N. M.

    2018-04-01

    The temperature-dependent transport properties of vanadium oxides have been studied near the Fermi energy using the Kohn-Sham band structure approach combined with Boltzmann transport equations. V2O5 exhibits significant thermoelectric properties, which can be attributed to its layered structure and stability. Highly anisotropic electrical conduction in V2O5 is clearly manifested in the calculations. Due to specific details of the band structure and anisotropic electron-phonon interactions, maxima and crossovers are also seen in the temperature-dependent Seebeck coefficient of V2O5. During the phase transition of VO2, the Seebeck coefficient changes by 18.9 µV/K, which is close to (within 10% of) the observed discontinuity of 17.3 µV/K.

  10. 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.)

  11. Post-scission fission theory: Neutron emission in fission

    International Nuclear Information System (INIS)

    Madland, D.G.

    1997-01-01

    A survey of theoretical representations of two of the observables in neutron emission in fission is given, namely, the prompt fission neutron spectrum N (E) and the average prompt neutron multiplicity bar ν p . Early representations of the two observables are presented and their deficiencies are discussed. This is followed by summaries and examples of recent theoretical models for the calculation of these quantities. Emphasis is placed upon the predictability and accuracy of the recent models. In particular, the dependencies of N (E) and bar ν p upon the fissioning nucleus and its excitation energy are treated. Recent work in the calculation of the prompt fission neutron spectrum matrix N (E, E n ), where E n is the energy of the neutron inducing fission, is then discussed. Concluding remarks address the current status of our ability to calculate these observables with confidence, the direction of future theoretical efforts, and limitations to current (and future) approaches

  12. Transport of fission products in matrix and graphite

    International Nuclear Information System (INIS)

    Hoinkis, E.

    1983-06-01

    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)

  13. Fusion-fission type collisions

    International Nuclear Information System (INIS)

    Oeschler, H.

    1980-01-01

    Three examples of fusion-fission type collisions on medium-mass nuclei are investigated whether the fragment properties are consistent with fission from equilibrated compound nuclei. Only in a very narrow band of angular momenta the data fulfill the necessary criteria for this process. Continuous evolutions of this mechnism into fusion fission and into a deep-inelastic process and particle emission prior to fusion have been observed. Based on the widths of the fragment-mass distributions of a great variety of data, a further criterion for the compound-nucleus-fission process is tentatively proposed. (orig.)

  14. Calculation of the radiative properties of photosynthetic microorganisms

    International Nuclear Information System (INIS)

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

    2015-01-01

    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

  15. 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

  16. 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.

  17. Contribution to the study of nuclear fission

    International Nuclear Information System (INIS)

    Serot, O.

    2009-09-01

    The author proposes an overview of his research activity during the past fifteen years and more particularly that dealing with nuclear fission. The first part reports works on nucleus physics at the scission via the investigation of ternary fission (experimental procedure, influence of fission modes, influence of resonance spin, influence of excitation energy of the fissioning nucleus, emission probabilities, energy spectra of ternary alphas and tritons, emission mechanism). The second part reports measurements and assessments of neutron-induced fission cross sections. The third part reports the investigation of some properties of fission products (efficiencies, branching ratios of the main delayed neutron precursors)

  18. ORIGEN-S: scale system module to calculate fuel depletion, actinide transmutation, fission product buildup and decay, and associated radiation source terms

    International Nuclear Information System (INIS)

    Anon.

    1982-01-01

    ORIGEN-S computes time-dependent concentrations and source terms of a large number of isotopes, which are simultaneously generated or depleted through neutronic transmutation, fission, radioactive decay, input feet rates and physical or chemical removal rates. The calculations may pertain to fuel irradiation within nuclear reactors, or the storage, management, transportation or subsequent chemical processing of removed fuel elements. The matrix exponential expansion model of the ORIGIN code is unaltered in ORIGEN-S. Essentially all features of ORIGEN were retained, expanded or supplemented within new computations. The primary objective of ORIGEN-S, as requested by the Nuclear Regulatory Commission, is that the calculations may utilize the multi-energy group cross sections from any currently processed standardized ENDF/B data base. This purpose has been implemented through the prior execution of codes within either the SCALE System or the AMPX System, developed at the Oak Ridge National Laboratory. These codes compute flux-weighted cross sections, simulating conditions within any given reactor fuel assembly, and convert the data into a library that can be input to ORIGEN-S. Time-dependent libraries may be produced, reflecting fuel composition variations during irradiation. Presented in the document are: detailed and condensed input instructions, model theory, features available, range of applicability, brief subroutine descriptions, sample input, and I/O requirements. Presently the code is operable on IBM 360/370 computers and may be converted for CDC computers. ORIGEN-S is a functional module in the SCALE System and will be one of the modules invoked in the SAS2 Control Module, presently being developed, or may be applied as a stand alone program. It can be used in nuclear reactor and processing plant design studies, radiation safety analyses, and environmental assessments

  19. Virtual materials design using databases of calculated materials properties

    International Nuclear Information System (INIS)

    Munter, T R; Landis, D D; Abild-Pedersen, F; Jones, G; Wang, S; Bligaard, T

    2009-01-01

    Materials design is most commonly carried out by experimental trial and error techniques. Current trends indicate that the increased complexity of newly developed materials, the exponential growth of the available computational power, and the constantly improving algorithms for solving the electronic structure problem, will continue to increase the relative importance of computational methods in the design of new materials. One possibility for utilizing electronic structure theory in the design of new materials is to create large databases of materials properties, and subsequently screen these for new potential candidates satisfying given design criteria. We utilize a database of more than 81 000 electronic structure calculations. This alloy database is combined with other published materials properties to form the foundation of a virtual materials design framework (VMDF). The VMDF offers a flexible collection of materials databases, filters, analysis tools and visualization methods, which are particularly useful in the design of new functional materials and surface structures. The applicability of the VMDF is illustrated by two examples. One is the determination of the Pareto-optimal set of binary alloy methanation catalysts with respect to catalytic activity and alloy stability; the other is the search for new alloy mercury absorbers.

  20. Electron Transfer Mechanism of Substituted Benzimidazoles: Dimer Switching, Oscillations, and Search for Singlet Fission Properties

    Czech Academy of Sciences Publication Activity Database

    Plutnar, Jan; Hromadová, Magdaléna; Fanelli, N.; Ramešová, Šárka; Havlas, Zdeněk; Pospíšil, Lubomír

    2017-01-01

    Roč. 121, č. 18 (2017), s. 9963-9969 ISSN 1932-7447 R&D Projects: GA ČR(CZ) GA16-03085S; GA ČR GA15-19143S Institutional support: RVO:61388963 ; RVO:61388955 Keywords : correlated molecular calculations * Gaussian basis sets * reduction Subject RIV: CF - Physical ; Theoretical Chemistry; CG - Electrochemistry (UFCH-W) OBOR OECD: Physical chemistry Impact factor: 4.536, year: 2016

  1. Charged particle-induced nuclear fission reactions

    Indian Academy of Sciences (India)

    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 ...

  2. New method to calculate the mechanical properties of unirradiated fuel cladding from ring tensile tests

    Energy Technology Data Exchange (ETDEWEB)

    Martin-Rengel, M.A. [Departamento de Ciencia de Materiales, UPM, E.T.S.I. Caminos, Canales y Puertos, Profesor Aranguren s/n, E-28040 Madrid (Spain); Consejo de Seguridad Nuclear (CSN), Justo Dorado 11, E-28040 Madrid (Spain); Gomez, F.J.; Ruiz-Hervias, J.; Caballero, L.; Valiente, A. [Departamento de Ciencia de Materiales, UPM, E.T.S.I. Caminos, Canales y Puertos, Profesor Aranguren s/n, E-28040 Madrid (Spain)

    2009-06-15

    Nuclear fuel cladding is the first barrier used to confine the fuel and the fission products produced during irradiation. Zirconium alloys are used for this purpose due to their remarkable neutron transparency, together with their good mechanical properties at operational temperatures. Consequently, it is very important to be able to characterize the mechanical response of the irradiated cladding. The mechanical behaviour of the material can be modelled as elastoplastic with different stress-strain curves depending on the direction: radial, hoop or longitudinal direction. The ring tensile test has been proposed to determine the mechanical properties of the cladding along the hoop direction. The initial test consisted of applying a force inside the tube, by means of two half cylinders. Later Arsene and Bai [1,2] modified the experimental device to avoid tube bending at the beginning of the test. The same authors proposed a numerical method to obtain the stress-strain curve in the hoop direction from the experimental load versus displacement results and a given friction coefficient between the loading pieces and the sample [3]. This method has been used by different authors [4] with slight modifications. It is based on the existence of two universal curves under small strain hypothesis: the first correlating the hoop strain and the displacement of the loading piece and the second one correlating the hoop stress and the applied load. In this work, a new method to determine the mechanical properties of the cladding from the ring tensile test results is proposed. Non-linear geometry is considered and an iterative procedure is proposed so universal curves are not needed. A stress-strain curve is determined by combining numerical calculations with experimental results in a convergent loop. The two universal curves proposed by Arsene and Bai [3] are substituted by two relationships, one between the equivalent plastic strain in the centre of the specimen ligament and the

  3. Tip model of cold fission

    International Nuclear Information System (INIS)

    Goennenwein, F.; Boersig, B.

    1991-01-01

    Cold fission is defined to be the limiting case of nuclear fission where virtually all of the available energy is converted into the total kinetic energy of the fragments. The fragments have, therefore, to be born in or at least close to their respective ground states. Starting from the viewpoint that cold fission corresponds to most compact scission configurations, energy constraints have been exploited to calculate minimum tip distances between the two nascent fragments in binary fission. Crucial input parameters to this tip model of cold fission are the ground-state deformations of fragment nuclei. It is shown that the minimum tip distances being compatible with energy conservation vary strongly with both the mass and charge fragmentation of the fission prone nucleus. The tip distances refer to nuclei with equivalent sharp surfaces. In keeping with the size of the surface width of leptodermous nuclei, only configurations where the tip distances are smaller than a few fm may be considered as valid scission configurations. From a comparison with experimental data on cold fission this critical tip distance appears to be 3.0 fm for the model parameters chosen. Whenever the model calculation yields tip distances being smaller than the critical value, a necessary condition for attaining cold fission is considered to be fulfilled. It is shown that this criterion allows to understand in fair agreement with experiment which mass fragmentations are susceptible to lead to cold fission and which fragment-charge divisions are the most favored in each isobaric mass chain. Being based merely on energy arguments, the model cannot aim at predicting fragment yields in cold fission. However, the tip model proposed appears well suited to delineate the phase space where cold fission phenomena may come into sight. (orig.)

  4. Antioxidant Properties of Kynurenines: Density Functional Theory Calculations

    Science.gov (United States)

    2016-01-01

    Kynurenines, the main products of tryptophan catabolism, possess both prooxidant and anioxidant effects. Having multiple neuroactive properties, kynurenines are implicated in the development of neurological and cognitive disorders, such as Alzheimer's, Parkinson's, and Huntington's diseases. Autoxidation of 3-hydroxykynurenine (3HOK) and its derivatives, 3-hydroxyanthranilic acid (3HAA) and xanthommatin (XAN), leads to the hyperproduction of reactive oxygen species (ROS) which damage cell structures. At the same time, 3HOK and 3HAA have been shown to be powerful ROS scavengers. Their ability to quench free radicals is believed to result from the presence of the aromatic hydroxyl group which is able to easily abstract an electron and H-atom. In this study, the redox properties for kynurenines and several natural and synthetic antioxidants have been calculated at different levels of density functional theory in the gas phase and water solution. Hydroxyl bond dissociation enthalpy (BDE) and ionization potential (IP) for 3HOK and 3HAA appear to be lower than for xanthurenic acid (XAA), several phenolic antioxidants, and ascorbic acid. BDE and IP for the compounds with aromatic hydroxyl group are lower than for their precursors without hydroxyl group. The reaction rate for H donation to *O-atom of phenoxyl radical (Ph-O*) and methyl peroxy radical (Met-OO*) decreases in the following rankings: 3HOK ~ 3HAA > XAAOXO > XAAENOL. The enthalpy absolute value for Met-OO* addition to the aromatic ring of the antioxidant radical increases in the following rankings: 3HAA* < 3HOK* < XAAOXO* < XAAENOL*. Thus, the high free radical scavenging activity of 3HAA and 3HOK can be explained by the easiness of H-atom abstraction and transfer to O-atom of the free radical, rather than by Met-OO* addition to the kynurenine radical. PMID:27861556

  5. Reactor AQUILON. The hardening of neutron spectrum in natural uranium rods, with a computation of epithermal fissions (1961); Pile AQUILON. Durcissement du spectre des neutrons dans les barreaux d'uranium et calcul des fissions epithermiques (1961)

    Energy Technology Data Exchange (ETDEWEB)

    Durand -Smet, R; Lourme, P [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1961-07-01

    - Microscopic flux measurements in reactor Aquilon have allowed to investigate the thermal and epithermal flux distribution in natural uranium rods, then to obtain the neutron spectrum variations in uranium, Wescott '{beta}' term of the average spectrum in the rod, and the ratio of epithermal to therma fissions. A new definition for the infinite multiplication factor is proposed in annex, which takes into account epithermal parameters. (authors) [French] - Un certain nombre de mesures effectuees dans la pile Aquilon ont permis d'etablir la distribution fine des flux thermique et epithermique dans les barreaux d'uranium, et d'en deduire les variations du spectre des neutrons dans l'uranium, le terme {beta} du spectre de Wescott moyen dans le barreau et le nombre de fissions epithermiques. En annexe, il est propose une definition nouvelle du coefficient de multiplication infini, qui fait intervenir les parametres epithermiques. (auteurs)

  6. Potentials of fissioning plasmas

    International Nuclear Information System (INIS)

    Karlheinz, Thom.

    1979-01-01

    Successful experiments with the nuclear pumping of lasers have demonstrated that in gaseous medium the kinetic energy of fission fragments can be converted directly into non-equilibrium optical radiation. This confirms the concept that the fissioning medium in a gas-phase nuclear reactor shows an internal structure such as a plasma in nearly thermal equilibrium varying up to a state of extreme-non-equilibrium. The accompanying variations of temperatures, pressure and radiative spectrum suggest wide ranges of applications. For example, in the gas-phase fission reactor concept enriched uranium hexafluoride or an uranium plasma replaces conventional fuel elements and permits operation above the melting point of solid materials. This potential has been motivation for the US National Aeronautics and Space Administration (NASA) to conduct relevant research for high specific impulse propulsion in space. The need to separate the high temperature gaseous fuel from the surfaces of a containing vessel and to protect them against thermal radiation has led to the concept of an externally moderated reactor in which the fissioning gaseous material is suspended by fluid dynamic means and the flow of opaque buffer gas removes the power. The gaseous nuclear fuel can slowly be circulated through the reactor for continuous on-site reprocessing including the annihilation of transuranium actinides at fission when being fed back into the reactor. An equilibrium of the generation and destruction of such actinides at fission when being fed back into the reactor. An equilibrium of the generation and destruction of such actinides can thus be achieved. These characteristics and the unique radiative properties led to the expectation that the gas-phase fission reactor could feature improved safety, safeguarding and economy, in addition to new technologies such as processing, photochemistry and the transmission of power over large distances in space

  7. Modeling defect and fission gas properties in U-Si fuels

    Energy Technology Data Exchange (ETDEWEB)

    Andersson, Anders David Ragnar [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Stanek, Christopher Richard [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Noordhoek, Mark [Univ. of South Carolina, Columbia, SC (United States); Besmann, Theodore [Univ. of South Carolina, Columbia, SC (United States); Middleburgh, Simon C. [Westinghouse Electric Sweden, Vasteras (Sweden); Lahoda, E. J. [Westinghouse Electric Company LLC, Cranberry Woods, PA (United States); Chernatynskiy, Aleksandr [Missouri University of Science and Technology; Grimes, Robin W. [Imperial College, London (United Kingdom)

    2017-04-27

    Uranium silicides, in particular U3Si2, are being explored as an advanced nuclear fuel with increased accident tolerance as well as competitive economics compared to the baseline UO2 fuel. They benefit from high thermal conductivity (metallic) compared to 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 USi 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.

  8. Modeling defect and fission gas properties in U-Si fuels

    Energy Technology Data Exchange (ETDEWEB)

    Andersson, Anders David Ragnar [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Stanek, Christopher Richard [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Noordhoek, Mark J. [Univ. of South Carolina, Columbia, SC (United States); Besmann, Theodore M. [Univ. of South Carolina, Columbia, SC (United States); Middleburgh, Simon C. [Westinghouse Electric Sweden, Vasteras (Sweden); Lahoda, E. J. [Westinghouse Electric Company LLC, Cranberry Woods, PA (United States); Chernatynskiy, Aleksandr [Missouri Univ. of Science and Technology, Rolla, MO (United States); Grimes, Robin W. [Imperial College, London (United Kingdom)

    2017-04-14

    Uranium silicides, in particular U3Si2, are being explored as an advanced nuclear fuel with increased accident tolerance as well as competitive economics compared to the baseline UO2 fuel. They benefit from high thermal conductivity (metallic) compared to 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 USi 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.

  9. Calculating properties with the coherent-potential approximation

    International Nuclear Information System (INIS)

    Faulkner, J.S.; Stocks, G.M.

    1980-01-01

    It is demonstrated that the expression that has hitherto been used for calculating the Bloch spectral-density function A/sup B/(E,k) in the Korringa-Kohn-Rostoker coherent-potential-approximation theory of alloys leads to manifestly unphysical results. No manipulation of the expression can eliminate this behavior. We develop an averaged Green's-function formulation and from it derive a new expression for A/sup B/(E,k) which does not contain unphysical features. The earlier expression for A/sup B/(E,k) was suggested as plausible on the basis that it is a spectral decomposition of the Lloyd formula. Expressions for many other properties of alloys have been obtained by manipulations of the Lloyd formula, and it is now clear that all such expressions must be considered suspect. It is shown by numerical and algebraic comparisons that some of the expressions obtained in this way are equivalent to the ones obtained from a Green's function, while others are not. In addition to studying these questions, the averaged Green's-function formulation developed in this paper is shown to furnish an interesting new way to approach many problems in alloy theory. The method is described in such a way that the aspects of the formulation that arise from the single-site approximation can be distinguished from those that depend on a specific choice for the effective scatterer

  10. Determination of a geometry-dependent parameter and development of a calculation model for describing the fission products transport from spherical fuel elements of graphite moderated gas-cooled reactors

    Energy Technology Data Exchange (ETDEWEB)

    Weissfloch, R

    1973-07-15

    The fuel elements of high-temperature reactors, coated with pyrolitic carbon and covered with graphite, release fission products like all other fuel elements. Because of safety reasons, the rate of this release has to be kept low and has also to be predictable. Measured values from irradiation tests and from post-irradiation tests about the actual release of different fission products are presented. The physical and chemical mechanism, which determines the release, is extraordinarily complex and in particular not clearly defined. Because of the mentioned reasons, a simplified calculation model was developed, which only considers the release-mechanisms phenomenologically. This calculation model coincides very well in its results with values received in experiments until now. It can be held as an interim state on the way to a complete theory.

  11. Determination of a geometry-dependent parameter and development of a calculation model for describing the fission products transport from spherical fuel elements of graphite moderated gas-cooled reactors

    International Nuclear Information System (INIS)

    Weissfloch, R.

    The fuel elements of High-Temperature Reactors, coated with pyrolitic carbon and covered with graphite, release fission products like all other fuel elements. Because of safety reasons the rate of this release has to be kept low and has also to be predictable. Measured values from irradiation tests and from post-irradiation tests about the actual release of different fission products are present. The physical and chemical mechanism, which determines the release, is extraordinarily complex and in particular not clearly defined. Because of the mentioned reasons a simplified calculation model was developed, which only considers the release-mechanisms phenomenologically. This calculation model coincides very well in its results with values received in experiments until now. It can serve as an interim state on the way to a complete theory. (U.S.)

  12. Properties of container and backfill materials for the final disposal of highly radioactive fission products

    International Nuclear Information System (INIS)

    Mirschinka, V.

    1983-11-01

    The qualifications of six metallic alloys to serve as canister materials for an in-can glass smelting process were studied. These alloys are: N 6 1.4864 (X 12NiCrSi3616, Thermax 16/36), No. 2.4816 (NiCr15Fe, Inconel 600), No. 2.4610 (Hastelloy C4), No. 2.4778 (UMCO50), No. 1.5415 (15MO3), No. 1.1005 (ZSH-Spezial). The mechanical properties of any of the six materials at high temperatures were found to be sufficient. The chemical interactions between glass and metal were investigated by glass smelting tests and electron microprobe analyses, showing that chromium as an alloying element of the crucible material may affect the quality of the glass product by causing inhomogeneities and a violent blistering in the glass matrix. The resistance against corrosion by concentrated salt solutions under elevated pressure and temperature similar to final depository conditions was tested showing that the presence of a bentonite suspension in the salt solution reduces the corrosion attack of the metal significantly. Diffusion experiments of salt solutions doted with radioactive isotopes Na-22 and Cl-36 as tracer substances were made to show the retardation behaviour of salt ions in compacted bentonite. However, a long-term barrier effect of the bentonite against salt ion diffusion could not be verified. (orig./HOE)

  13. 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...

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

    International Nuclear Information System (INIS)

    Britt, H.C.

    1980-01-01

    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)

  15. Fusion-fission dynamics

    International Nuclear Information System (INIS)

    Blocki, J.; Planeta, R.; Brzychczyk, J.; Grotowski, K.

    1991-04-01

    Classical dynamical calculations of the heavy ion induced fission process for the reactions 40 Ar+ 141 Pr, 20 Ne+ 165 Ho and 12 C+ 175 Lu leading to the iridium like nucleus have been performed. As a result prescission lifetimes were obtained and compared with the experimental values. The agreement between the calculated and experimental lifetimes indicates that the one-body dissipation picture is much more relevant in describing the fusion-fission dynamics than the two-body one. Somewhat bigger calculated times than the experimental ones in case of the C+Lu reaction at 16 MeV/nucleon may be a signal on the energy range applicability of the one-body dissipation model. (author)

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

    International Nuclear Information System (INIS)

    Butler, W.H.

    1979-01-01

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

  17. Fission modelling with FIFRELIN

    International Nuclear Information System (INIS)

    Litaize, Olivier; Serot, Olivier; Berge, Leonie

    2015-01-01

    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

  18. Fission fragment distributions within dynamical approach

    Energy Technology Data Exchange (ETDEWEB)

    Mazurek, K. [Institute of Nuclear, Physics Polish Academy of Sciences, Krakow (Poland); Nadtochy, P.N. [Omsk State Technical University, Omsk (Russian Federation); Ryabov, E.G.; Adeev, G.D. [Omsk State University, Physics Department, Omsk (Russian Federation)

    2017-04-15

    The review covers recent developments and achievements in the dynamical description of fission process at high excitation energy. It is shown that the dynamical approach based on multidimensional Langevin equations combined with the statistical description of nuclear decay by particles evaporation is capable of fairly well describing the formation of fission fragment mass-energy, charge, and angular distributions of fission fragments in coincidence with the pre- and post-scission particle emission. The final yields of fission and evaporation residues channels products could be obtained. The detailed description of fission dynamics allows studying different stages of fission process, indicating the most important ingredients governing fission process and studying in detail such fundamental nuclear properties as nuclear viscosity and fission timescale. The tasks and perspectives of multidimensional dynamical approach are also discussed. (orig.)

  19. Systematics of criticality properties of actinide nuclides and its bearing on the long lived fission waste problem

    International Nuclear Information System (INIS)

    Srinivasan, M.; Rao, K.S.; Garg, S.B.; Iyengar, P.K.

    1989-01-01

    This paper reports on a systematic analysis of the criticality parameters of over twenty fissile and fertile isotopes of eight transthorium actinide elements that has been carried out by us. It is observed that K ∞ increases and critical mass decreases monotonically with the fissility parameter (Z 2 /A) of the nuclides. This implies that each and every isotope of transuranic elements such as Np, Am, Cm etc. which are produced as by-products during reactor operation is a more valuable nuclear fuel than the corresponding fissile/fissible isotopes of plutonium. This finding has a profound bearing on the long lived fission waste problem and supports the view that the byproduct actinide elements should be separated from the high level waste stream and recycled back into fission reactors, thereby eliminating one of the commonly voiced concerns regarding the acceptability of nuclear fission power

  20. Towards a microscopic description of the fission process

    CERN Document Server

    Goutte, H; Berger, J F

    2010-01-01

    One major issue in nuclear physics is to develop a consistent model able to describe on the same footing the different aspects of the fission process, i.e. properties of the fissioning system, fission dynamics and fragment distributions. Microscopic fission studies based on the mean-field approximation are here presented.

  1. Fission fragment angular momentum

    International Nuclear Information System (INIS)

    Frenne, D. De

    1991-01-01

    Most of the energy released in fission is converted into translational kinetic energy of the fragments. The remaining excitation energy will be distributed among neutrons and gammas. An important parameter characterizing the scission configuration is the primary angular momentum of the nascent fragments. Neutron emission is not expected to decrease the spin of the fragments by more than one unit of angular momentum and is as such of less importance in the determination of the initial fragment spins. Gamma emission is a suitable tool in studying initial fragment spins because the emission time, number, energy, and multipolarity of the gammas strongly depend on the value of the primary angular momentum. The main conclusions of experiments on gamma emission were that the initial angular momentum of the fragments is large compared to the ground state spin and oriented perpendicular to the fission axis. Most of the recent information concerning initial fragment spin distributions comes from the measurement of isomeric ratios for isomeric pairs produced in fission. Although in nearly every mass chain isomers are known, only a small number are suitable for initial fission fragment spin studies. Yield and half-life considerations strongly limit the number of candidates. This has the advantage that the behavior of a specific isomeric pair can be investigated for a number of fissioning systems at different excitation energies of the fragments and fissioning nuclei. Because most of the recent information on primary angular momenta comes from measurements of isomeric ratios, the global deexcitation process of the fragments and the calculation of the initial fragment spin distribution from measured isomeric ratios are discussed here. The most important results on primary angular momentum determinations are reviewed and some theoretical approaches are given. 45 refs., 7 figs., 2 tabs

  2. 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)

  3. Theoretical Description of the Fission Process

    International Nuclear Information System (INIS)

    Witold Nazarewicz

    2003-01-01

    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

  4. 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.

  5. Nuclear fission with a Langevin equation

    International Nuclear Information System (INIS)

    Boilley, D.; Suraud, E.; Abe, Yasuhisa

    1992-01-01

    A microscopically derived Langevin equation is applied to thermally induced nuclear fission. An important memory effect is pointed out and discussed. A strong friction coefficient, estimated from microscopic quantities, tends to decrease the stationary limit of the fission rate and to increase the transient time. The calculations are performed with a collective mass depending on the collective variable and with a constant mass. Fission rates calculated at different temperatures are shown and compared with previous available results. (author) 23 refs.; 7 figs

  6. Fission-product source terms

    International Nuclear Information System (INIS)

    Lorenz, R.A.

    1981-01-01

    This presentation consists of a review of fission-product source terms for light water reactor (LWR) fuel. A source term is the quantity of fission products released under specified conditions that can be used to calculate the consequences of the release. The source term usually defines release from breached fuel-rod cladding but could also describe release from the primary coolant system, the reactor containment shell, or the site boundary. The source term would be different for each locality, and the chemical and physical forms of the fission products could also differ

  7. (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.

  8. Relativistic Band Calculation and the Optical Properties of Gold

    DEFF Research Database (Denmark)

    Christensen, N Egede; Seraphin, B. O.

    1971-01-01

    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......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...... to trace out the regions in k→ space where the edge and tail transitions occur. It is demonstrated that structure in the static reflection curves are not related to critical points in the band structure. The arguments are supported by calculations of temperature shifts of the critical-point energies...

  9. Synthesis, Spectroscopic Properties and DFT Calculation of Novel ...

    Indian Academy of Sciences (India)

    density functional theory (DFT) calculations. Keywords. ... time-dependent density functional theory (TD-DFT) calcu- lations. .... reaction, the pH of the solution was adjusted to 7 .... ORTEP diagram for L1 showing 30% probability ellipsoids.

  10. Delayed β ray spectrum of 235U fission fragments

    International Nuclear Information System (INIS)

    Pascholati, P.R.

    1973-01-01

    The time-dependent electron spectra of fission fragments from the thermal-neutron-induced fission of 235 U are calculated. The Gross theory of nuclear beta decay is used to obtain the decay constant and individual electron spectra. The mean energy per fission carried by the electrons and the number of electrons per fission are also calculated. Comparison of these calculated spectra to experimental ones shows good agreements. (Author) [pt

  11. Fission meter

    Science.gov (United States)

    Rowland, Mark S [Alamo, CA; Snyderman, Neal J [Berkeley, CA

    2012-04-10

    A neutron detector system for discriminating fissile material from non-fissile material wherein a digital data acquisition unit collects data at high rate, and in real-time processes large volumes of data directly into information that a first responder can use to discriminate materials. The system comprises counting neutrons from the unknown source and detecting excess grouped neutrons to identify fission in the unknown source.

  12. Studying anti-oxidative properties of inclusion complexes of α-lipoic acid with γ-cyclodextrin in single living fission yeast by confocal Raman microspectroscopy

    Science.gov (United States)

    Noothalapati, Hemanth; Ikarashi, Ryo; Iwasaki, Keita; Nishida, Tatsuro; Kaino, Tomohiro; Yoshikiyo, Keisuke; Terao, Keiji; Nakata, Daisuke; Ikuta, Naoko; Ando, Masahiro; Hamaguchi, Hiro-o.; Kawamukai, Makoto; Yamamoto, Tatsuyuki

    2018-05-01

    α-lipoic acid (ALA) is an essential cofactor for many enzyme complexes in aerobic metabolism, especially in mitochondria of eukaryotic cells where respiration takes place. It also has excellent anti-oxidative properties. The acid has two stereo-isomers, R- and S- lipoic acid (R-LA and S-LA), but only the R-LA has biological significance and is exclusively produced in our body. A mutant strain of fission yeast, Δdps1, cannot synthesize coenzyme Q10, which is essential during yeast respiration, leading to oxidative stress. Therefore, it shows growth delay in the minimal medium. We studied anti-oxidant properties of ALA in its free form and their inclusion complexes with γ-cyclodextrin using this mutant yeast model. Both free forms R- and S-LA as well as 1:1 inclusion complexes with γ-cyclodextrin recovered growth of Δdps1 depending on the concentration and form. However, it has no effect on the growth of wild type fission yeast strain at all. Raman microspectroscopy was employed to understand the anti-oxidant property at the molecular level. A sensitive Raman band at 1602 cm-1 was monitored with and without addition of ALAs. It was found that 0.5 mM and 1.0 mM concentrations of ALAs had similar effect in both free and inclusion forms. At 2.5 mM ALAs, free forms inhibited the growth while inclusion complexes helped in recovered. 5.0 mM ALA showed inhibitory effect irrespective of form. Our results suggest that the Raman band at 1602 cm-1 is a good measure of oxidative stress in fission yeast.

  13. Computer codes used in the calculation of high-temperature thermodynamic properties of sodium

    International Nuclear Information System (INIS)

    Fink, J.K.

    1979-12-01

    Three computer codes - SODIPROP, NAVAPOR, and NASUPER - were written in order to calculate a self-consistent set of thermodynamic properties for saturated, subcooled, and superheated sodium. These calculations incorporate new critical parameters (temperature, pressure, and density) and recently derived single equations for enthalpy and vapor pressure. The following thermodynamic properties have been calculated in these codes: enthalpy, heat capacity, entropy, vapor pressure, heat of vaporization, density, volumetric thermal expansion coefficient, compressibility, and thermal pressure coefficient. In the code SODIPROP, these properties are calculated for saturated and subcooled liquid sodium. Thermodynamic properties of saturated sodium vapor are calculated in the code NAVAPOR. The code NASUPER calculates thermodynamic properties for super-heated sodium vapor only for low (< 1644 K) temperatures. No calculations were made for the supercritical region

  14. Density functional theory calculations of charge transport properties ...

    Indian Academy of Sciences (India)

    ZIRAN CHEN

    2017-08-04

    Aug 4, 2017 ... properties of 'plate-like' coronene topological structures ... Keywords. Organic semiconductors; density functional theory; charge carrier mobility; ambipolar transport; ..... nology Department of Sichuan Province (Grant Number.

  15. Identification of equilibrium and irradiation-induced defects in nuclear ceramics: electronic structure calculations of defect properties and positron annihilation characteristics

    International Nuclear Information System (INIS)

    Wiktor, Julia

    2015-01-01

    During in-pile irradiation the fission of actinide nuclei causes the creation of large amounts of defects, which affect the physical and chemical properties of materials inside the reactor, in particular the fuel and structural materials. Positron annihilation spectroscopy (PAS) can be used to characterize irradiation induced defects, empty or containing fission products. This non-destructive experimental technique involves detecting the radiation generated during electron-positron annihilation in a sample and deducing the properties of the material studied. As positrons get trapped in open volume defects in solids, by measuring their lifetime and momentum distributions of the annihilation radiation, one can obtain information on the open and the chemical environments of the defects. In this work electronic structure calculations of positron annihilation characteristics were performed using two-component density functional theory (TCDFT). To calculate the momentum distributions of the annihilation radiation, we implemented the necessary methods in the open-source ABINIT program. The theoretical results have been used to contribute to the identification of the vacancy defects in two nuclear ceramics, silicon carbide (SiC) and uranium dioxide (UO 2 ). (author) [fr

  16. Local Government Planning Tool to Calculate Institutional and Engineering Control Costs for Brownfield Properties

    Science.gov (United States)

    This cost calculator is designed as a guide for municipal or local governments to assist in calculating their expected costs of implementing and conducting long-term stewardship of institutional controls and engineering controls at brownfield properties.

  17. TMI-2 decay power: LASL fission-product and actinide decay power calculations for the President's commission on the accident at Three Mile Island

    International Nuclear Information System (INIS)

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

    1980-03-01

    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

  18. 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.

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

    International Nuclear Information System (INIS)

    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

  20. Compilations of measured and calculated physicochemical property values for PCBs, PBDEs, PCDDs and PAHs

    Data.gov (United States)

    U.S. Environmental Protection Agency — The dataset consists of compilations of measured and calculated physicochemical property values for PCBs, PBDEs, PCDDs and PAHs. The properties included in this...

  1. Calculation of thermodynamic properties of finite Bose-Einstein systems

    NARCIS (Netherlands)

    Borrmann, P.; Harting, J.D.R.; Mülken, O.; Hilf, E.

    1999-01-01

    We derive an exact recursion formula for the calculation of thermodynamic functions of finite systems obeying Bose-Einstein statistics. The formula is applicable for canonical systems where the particles can be treated as noninteracting in some approximation, e.g., like Bose-Einstein condensates in

  2. Fission of heavy nuclei: microscopic study of fission barriers and fragments angular momentum

    International Nuclear Information System (INIS)

    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 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 2 operator. (A.C.)

  3. Calculation of thermodynamic properties of multicomponent ionic reciprocal systems

    International Nuclear Information System (INIS)

    Saboungi, M.

    1980-01-01

    Thermodynamic properties of multicomponent ionic reciprocal systems are derived using the conformal ionic solution theory. The equations obtained are more general than previous equations and depend solely on the properties of the components and on those of the binary subsystems. The behavior of dilute solutions is carefully studied leading to a priori predictions of solubility products in multicomponent systems. The solubility products and the specific bond free energy for making an ion pair, e.g., the pair (A--X) in the binary solvent BY--CY, are shown to depend upon specific ionic interactions in the binary subsystems. The equations presented are compared with equations derived from prior theories

  4. 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.

  5. Prospects for first-principle calculations of scintillator properties

    International Nuclear Information System (INIS)

    Derenzo, Stephen E.; Weber, Marvin J.

    1999-01-01

    Several scintillation processes can be modeled from first principles using quantum chemistry cluster calculations and recently available high-performance computers. These processes include the formation of excitons and trapping centers, the diffusion of ionization energy (electrons and holes) through a host crystal, and the efficient capture of these carriers by an activator atom to form a luminous, non-quenched excited state. As examples of such calculations, results are presented for (1) hole transport in the known scintillator host crystal CsI, (2) hole trapping in the non-scintillator PbF 2 , (3) hole transport in the experimentally unexplored PbF 4 , and (4) the electronic nature of excited states of CsI : Tl and CsI : Na

  6. Thermodynamic properties of titanium from ab initio calculations

    International Nuclear Information System (INIS)

    Argaman, Uri; Makov, Guy; Eidelstein, Eitan; Levy, Ohad

    2015-01-01

    The lattice parameters, lattice stability and phonon dispersion curves of five proposed phases of Ti: α, β, γ, δ and ω are investigated within density functional theory (DFT). It is found that the sequence of high pressure phases at zero temperature is α→ω→γ→δ→β with the δ and β phases becoming degenerate at high pressure. However, the γ phase may be unstable as is reflected by the existence of imaginary values in the phonon spectra. The results of the DFT calculations are employed to estimate the entropy and free energies of the α and ω phases. It is found that converged phonon calculations lead to an entropy difference which is much smaller than previous estimates, and a much steeper α−ω phase transition line. (paper)

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

    International Nuclear Information System (INIS)

    Yun, J.I.; Suh, K.Y.; Kang, C.S.

    2002-01-01

    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)

  8. Calculation and modular properties of multiloop superstring amplitudes

    International Nuclear Information System (INIS)

    Danilov, G. S.

    2013-01-01

    Multiloop superstring amplitudes are calculated within an extensively used gauge where the two-dimensional gravitino field carries Grassmann moduli. In general, the amplitudes possess, instead of modular symmetry, symmetry with respect to modular transformation supplemented with appropriate transformations of two-dimensional local supersymmetry. If the number of loops is larger than three, the integrationmeasures are notmodular forms, while the expression for the amplitude contains integrals along the boundary of the fundamental region of the modular group.

  9. Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties

    International Nuclear Information System (INIS)

    Woon, D.E.; Dunning, T.H. Jr.

    1994-01-01

    An accurate description of the electrical properties of atoms and molecules is critical for quantitative predictions of the nonlinear properties of molecules and of long-range atomic and molecular interactions between both neutral and charged species. We report a systematic study of the basis sets required to obtain accurate correlated values for the static dipole (α 1 ), quadrupole (α 2 ), and octopole (α 3 ) polarizabilities and the hyperpolarizability (γ) of the rare gas atoms He, Ne, and Ar. Several methods of correlation treatment were examined, including various orders of Moller--Plesset perturbation theory (MP2, MP3, MP4), coupled-cluster theory with and without perturbative treatment of triple excitations [CCSD, CCSD(T)], and singles and doubles configuration interaction (CISD). All of the basis sets considered here were constructed by adding even-tempered sets of diffuse functions to the correlation consistent basis sets of Dunning and co-workers. With multiply-augmented sets we find that the electrical properties of the rare gas atoms converge smoothly to values that are in excellent agreement with the available experimental data and/or previously computed results. As a further test of the basis sets presented here, the dipole polarizabilities of the F - and Cl - anions and of the HCl and N 2 molecules are also reported

  10. Device for measuring fission product density

    International Nuclear Information System (INIS)

    Kaneda, Mitsunori.

    1980-01-01

    Purpose: To determine the fission product density of xenon or the like and enable measurement of real time of fission product density in a reactor by calculating the disintegration and annihilation of the fission product on the basis of neutron detected output. Constitution: The neutron flux in a reactor is detected by a detector, and applied to first and second density calculators. Second fission product density signal of xenon or the like outputted from first device is again inputted to the device to form an annihilation signal due to disintegration to determine the present density of the second fission product of xenon or the like corresponding to the decrease of the neutron due to the poison of xeron or the like. Similarly, second device determines the first fission product density of iodine or the like. (Sekiya, K.)

  11. Ideological Fission

    DEFF Research Database (Denmark)

    Christiansen, Steen Ledet

    ; it is a materialisation of an ideological fission which attempts to excise certain ideological constructions, yet paradoxically casting them in a form that is recognizable and familiar. The monstrous metonomy which is used shows us glimpses of a horrid being, intended to vilify the attack on New York City. However......, it is a being which is reminiscent of earlier monsters - from Godzilla to The Blob. It is evident that the Cloverfield monster is a paradoxical construction which attempts to articulate fear and loathing about terrorism, but ends up trapped in an ideological dead-end maze, unable to do anything other than...

  12. Cumulative fission yield of Ce-148 produced by thermal-neutron fission of U-235

    International Nuclear Information System (INIS)

    Hasan, A.A.

    1984-12-01

    Cumulative fission yield of 148 cesium isotopes and some other fission products produced by thermal-neutron fission of 235 uranium is determined by Germanium/Lithium spectroscopic methods. The measuremets were done at Tsing-Hua open pool reactor using 3 to 4 mg of 93.15% enriched 235 uranium samples. Gamma rays are assigned to the responsible fission products by matching gamma rays energies and half lives. Fission rate is calculated by fission track method. Cumulative fission yields of 148 cesium, 90 krypton, 130 iodine, 144 lanthanum, 89 krypton, 136 xenon, 137 xenon and 140 cesium are calculated. This values are compared with previously predicted values and showed good agreement. 21 Ref

  13. Poison 1 - a programme for calculation of reactivity transients due to fission product poisoning and its application in continuous determination of xenon and samarium poisoning in reactor KS-150

    International Nuclear Information System (INIS)

    Rana, S.B.

    1973-12-01

    The report contains a user's description of the 3-dimensional programme POISON 1 for calculating reactivity transients due to fission-product poisoning during changes of reactor power. The chapter dealing with Xe poisoning contains a description of Xe tables, the method of operational determination of Xe poisoning, use of Xe transients for calibrating control rods and means of shutting down the reactor without being overriden by Xe poisoning. Sm poisoning is determined continuously on the basis of the power diagram of reactor operation. In conclusion a possibility of using the programme in a process computer in combination with self-powered detectors as local power sensors is indicated. (author)

  14. Reliability evaluation of thermophysical properties from first-principles calculations.

    Science.gov (United States)

    Palumbo, Mauro; Fries, Suzana G; Dal Corso, Andrea; Kürmann, Fritz; Hickel, Tilmann; Neugebauer, Jürg

    2014-08-20

    Thermophysical properties, such as heat capacity, bulk modulus and thermal expansion, are of great importance for many technological applications and are traditionally determined experimentally. With the rapid development of computational methods, however, first-principles computed temperature-dependent data are nowadays accessible. We evaluate various computational realizations of such data in comparison to the experimental scatter. The work is focussed on the impact of different first-principles codes (QUANTUM ESPRESSO and VASP), pseudopotentials (ultrasoft and projector augmented wave) as well as phonon determination methods (linear response and direct force constant method) on these properties. Based on the analysis of data for two pure elements, Cr and Ni, consequences for the reliability of temperature-dependent first-principles data in computational thermodynamics are discussed.

  15. Numerical calculations of effective elastic properties of two cellular structures

    International Nuclear Information System (INIS)

    Tuncer, Enis

    2005-01-01

    Young's moduli of regular two-dimensional truss-like and eye-shaped structures are simulated using the finite element method. The structures are idealizations of soft polymeric materials used in ferro-electret applications. In the simulations, the length scales of the smallest representative units are varied, which changes the dimensions of the cell walls in the structures. A power-law expression with a quadratic as the exponent term is proposed for the effective Young's moduli of the systems as a function of the solid volume fraction. The data are divided into three regions with respect to the volume fraction: low, intermediate and high. The parameters of the proposed power-law expression in each region are later represented as a function of the structural parameters, the unit-cell dimensions. The expression presented can be used to predict a structure/property relationship in materials with similar cellular structures. The contribution of the cell-wall thickness to the elastic properties becomes significant at concentrations >0.15. The cell-wall thickness is the most significant factor in predicting the effective Young's modulus of regular cellular structures at high volume fractions of solid. At lower concentrations of solid, the eye-shaped structure yields a lower Young's modulus than a truss-like structure with similar anisotropy. Comparison of the numerical results with those of experimental data for poly(propylene) show good agreement regarding the influence of cell-wall thickness on elastic properties of thin cellular films

  16. Studies on the separation of rare earth elements and the nuclear decay properties of short lived rare-earth nuclides in U-235 fission products

    International Nuclear Information System (INIS)

    Ohyoshi, Akira; Ohyoshi, Emiko.

    1980-01-01

    The effect of a complex-forming agent, with which rare earths consecutively form the complexes, on the separation of a pair of adjacent rare earths by electromigration has been investigated. The relation between the separation factor for two complexes and the ligand-ion concentration was examined in the separation of La-Ce and Ce-Pr pairs with nitrilotriacetic acid. Rare earths were able to be isolated rapidly at the optimum ligand-ion concentration in lower one, and this method was applied to study the nuclear decay properties of the short lived isotopes of La, Ce, Pr, Nd and Yt formed in the fission of U-235. This method permits the direct measurement of the decay of La-144 without the interference from the radiation of other fission products. The gamma-ray spectrum of La-144 was measured with a high resolution Ge(Li) detector, and the gamma-transition was observed. From the decay plots of two strong photopeaks, the half-life of La-144 was determined. In the case of Ce fraction, the photopeaks assigned to respective isotopes were observed. In the studies on the decay properties of Pr-148 and Pr-149, the decay plot of the strong photopeak showed good linearity, and the accurate half-life of Pr-148 was determined. Similarly, the half-life of Pr-149 was longer than the previously reported value. (Kako, I.)

  17. Calculation and modular properties of multi-loop superstring amplitudes

    International Nuclear Information System (INIS)

    Danilov, G S

    2012-01-01

    Multi-loop superstring amplitude is calculated in the conventional gauge where Grassmann moduli are carried by the 2D gravitino field. Generally, instead of the modular symmetry, the amplitudes hold the symmetry under modular transformations added by relevant transformations of the 2D local supersymmetry. If a number of loops are larger than 3, the integration measures are not modular forms. In this case the expression for the amplitude contains an integral over the bound of the fundamental region of the modular group. (paper)

  18. Mica fission detectors

    International Nuclear Information System (INIS)

    Wong, C.; Anderson, J.D.; Hansen, L.; Lehn, A.V.; Williamson, M.A.

    1977-01-01

    The present development status of the mica fission detectors is summarized. It is concluded that the techniques have been refined and developed to a state such that the mica fission counters are a reliable and reproducible detector for fission events

  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. (4)He Thermophysical Properties: New Ab Initio Calculations.

    Science.gov (United States)

    Hurly, John J; Mehl, James B

    2007-01-01

    Since 2000, atomic physicists have reduced the uncertainty of the helium-helium "ab initio" potential; for example, from approximately 0.6 % to 0.1 % at 4 bohr, and from 0.8 % to 0.1 % at 5.6 bohr. These results led us to: (1) construct a new inter-atomic potential ϕ 07, (2) recalculate values of the second virial coefficient, the viscosity, and the thermal conductivity of (4)He from 1 K to 10,000 K, and (3), analyze the uncertainties of the thermophysical properties that propagate from the uncertainty of ϕ 07 and from the Born-Oppenheimer approximation of the electron-nucleon quantum mechanical system. We correct minor errors in a previous publication [J. J. Hurly and M. R. Moldover, J. Res. Nat. Inst. Standards Technol. 105, 667 (2000)] and compare our results with selected data published after 2000. The ab initio results tabulated here can serve as standards for the measurement of thermophysical properties.

  1. 4He Thermophysical Properties: New Ab Initio Calculations

    Science.gov (United States)

    Hurly, John J.; Mehl, James B.

    2007-01-01

    Since 2000, atomic physicists have reduced the uncertainty of the helium-helium “ab initio” potential; for example, from approximately 0.6 % to 0.1 % at 4 bohr, and from 0.8 % to 0.1 % at 5.6 bohr. These results led us to: (1) construct a new inter-atomic potential ϕ07, (2) recalculate values of the second virial coefficient, the viscosity, and the thermal conductivity of 4He from 1 K to 10,000 K, and (3), analyze the uncertainties of the thermophysical properties that propagate from the uncertainty of ϕ07 and from the Born-Oppenheimer approximation of the electron-nucleon quantum mechanical system. We correct minor errors in a previous publication [J. J. Hurly and M. R. Moldover, J. Res. Nat. Inst. Standards Technol. 105, 667 (2000)] and compare our results with selected data published after 2000. The ab initio results tabulated here can serve as standards for the measurement of thermophysical properties. PMID:27110456

  2. Singlet Fission in Rubrene Derivatives: Impact of Molecular Packing

    KAUST Repository

    Sutton, Christopher

    2017-03-13

    We examine the properties of six recently synthesized rubrene derivatives (with substitutions on the side phenyl rings) that show vastly different crystal structures. In order to understand how packing in the solid state affects the excited states and couplings relevant for singlet fission, the lowest excited singlet (S), triplet (T), multiexciton (TT), and charge-transfer (CT) states of the rubrene derivatives are compared to known singlet fission materials [tetracene, pentacene, 5,12-diphenyltetracene (DPT), and rubrene itself]. While a small difference of less than 0.2 eV is calculated for the S and TT energies, a range of 0.50 to 1.2 eV in the CT energies and nearly 3 orders of magnitude in the electronic couplings are computed for the rubrene derivatives in their crystalline packings, which strongly affects the role of the CT state in facilitating SF. To rationalize experimental observations of singlet fission occurring in amorphous phases of rubrene, DPT, and tetracene, we use molecular dynamics (MD) simulations to assess the impact of molecular packing and orientations and to gain a better understanding of the parameters that control singlet fission in amorphous films compared to crystalline packings. The MD simulations point to a crystalline-like packing for thin films of tetracene; on the other hand, DPT, rubrene, and the rubrene derivatives all show various degrees of disorder with a number of sites that have larger electronic couplings than in the crystal, which can facilitate singlet fission in such thin films. Our analysis underlines the potential of these materials as promising candidates for singlet fission and helps understand how various structural motifs affect the critical parameters that control the ability of a system to undergo singlet fission.

  3. 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.

  4. Calculated bond properties of K adsorbed on graphite

    International Nuclear Information System (INIS)

    Hjortstam, O.; Wills, J.M.; Johansson, B.; Eriksson, O.

    1998-01-01

    The properties of the chemical bond of K adsorbed on a graphite(0001) surface have been studied for different coverages, by means of a full-potential slab method. Specific modifications of the Hamiltonian are performed in order to make it possible to study K on graphite in the disperse phase (dilute limit). It is found that K forms a metallic state when covering a graphite surface with a (2x2) coverage. For a (3x3) coverage as well as in the disperse phase K is found to form an ionic bond with graphite. It is shown that in the disperse phase, the hybridization between the K 4s level and graphite is weak. Our findings are consistent with recent experiments. Furthermore the cohesive energies of K adsorption on graphite are found to be larger in the (2x2) coverage compared to the (3x3) coverage. copyright 1998 The American Physical Society

  5. Fission of nuclei far from stability

    International Nuclear Information System (INIS)

    Schmidt, K.H.; Benlliure, J.; Junghans, A.R.

    2000-11-01

    The secondary-beam facility of GSI provided the technical equipment for a new kind of fission experiment. Fission properties of short-lived neutron-deficient nuclei have been investigated in inverse kinematics. The measured element distributions reveal new kinds of systematics on shell structure and even-odd effects and lead to an improved understanding of structure effects in nuclear fission. Prospects for further experimental studies are discussed. (orig.)

  6. Proton-induced fission of actinides at energies 26.5 and 62.9 MeV--Theoretical interpretation

    International Nuclear Information System (INIS)

    Demetriou, P.; Keutgen, Th.; Prieels, R.; El Masri, Y.

    2011-01-01

    Fission properties of proton-induced fission on 232 Th, 237 Np, 238 U, 239 Pu and 241 Am targets, measured at the Louvain-la-Neuve cyclotron facility at proton energies of 26.5 and 62.9 MeV, are compared with the predictions of the state-of-the-art nuclear reaction code TALYS. The sensitivity of the calculations to the input parameters of the code and possible improvements are discussed.

  7. Calculation of partial derivatives of thermophysical properties of sodium for safety analysis

    International Nuclear Information System (INIS)

    Shan Jianqiang; Qiu Suizhang; Zhu Jizhou; Zhang Guiqin

    1997-01-01

    According to the characters of safety analysis of LMFBR, the partial derivatives formula of some special thermophysical properties of sodium, including single-and two-phase properties, are calculated based on the basic Maxwell equations, and on the formulae of basic thermophysical properties of sodium which were verified abroad. The present study can provide theoretical base for safety analysis of LMFBR

  8. A stochastic approach to fission

    International Nuclear Information System (INIS)

    Boilley, D.; Suraud, E.; Abe, Yasuhisa

    1992-01-01

    A microscopically derived Langevin equation is applied to thermally induced nuclear fission. An important memory effect is pointed out. A strong friction coefficient, calculated from microscopic quantities, tends to decrease the stationary limit of the fission rate and to increase the transient time. Fission was described as a diffusion over a barrier of a collective variable, and a Langevin Equation (LE) was used to study the phenomenon. A study of the stationary flow over the saddle point with a Fokker-Planck Equation (FPE), equivalent to the LE was used to give formula for the stationary fission rate (or reaction rate for the chemistry applications). More recently, a complete study of the fission process was performed numerically with both FPE and LE. A long transient time, that could allow more pre-scission neutrons to evaporate, was pointed out. The derivation of this new LE is recalled, followed by the description of the memory dependence and by the effect of a large friction coefficient on the fission rate. (author) 6 refs., 3 figs

  9. Neutronics of Laser Fission-Fusion Systems

    International Nuclear Information System (INIS)

    Velarde, G.

    1976-01-01

    Neutronics of Fission-Fusion microsystems inertially confined by Lasers are analysed by transport calculation, both stationary (DTF, TIHOC) and time dependent (TDA, TIHEX), discussing the results obtained for the basic parameters of the fission process (multiplication factor, neutron generation time and Rossi-∞). (Author) 14 refs

  10. Neutronics of Laser Fission-Fusion Systems

    Energy Technology Data Exchange (ETDEWEB)

    Velarde, G

    1976-07-01

    Neutronics of Fission-Fusion microsystems inertially confined by Lasers are analysed by transport calculation, both stationary (DTF, TIHOC) and time dependent (TDA, TIHEX), discussing the results obtained for the basic parameters of the fission process (multiplication factor, neutron generation time and Rossi-{infinity}). (Author) 14 refs.

  11. Scission configurations and their implication in fission-fragment angular momenta

    International Nuclear Information System (INIS)

    Bonneau, L.; Quentin, P.; Mikhailov, I. N.

    2007-01-01

    The generation of sizable angular momenta in fragments formed in low-energy nuclear fission is described microscopically within the general quantum-mechanical framework of orientation pumping due to the Heisenberg uncertainty principle. Within this framework, we make use of the results of Skyrme-Hartree-Fock plus BCS-pairing calculations of fragment deformabilities to deduce a distribution of fission-fragment spins as a function of the fragment total excitation energy. We consider a fragmentation corresponding to a pair of deformed fragments and for which fission data are available. The properties of the scission configurations determine to a large extent the fission-fragment spins. This is why we pay particular attention to quantitatively defining the scission configurations and to studying the various implications of such a specific choice. A fair qualitative agreement with data is demonstrated and discussed within the limits of the simple scission-configuration model used here

  12. Calculation and Evaluation of Fission Yields and Capture Cross Sections Leading to the Production of Therapeutic Radionuclide by Means of Nuclear Reactors

    International Nuclear Information System (INIS)

    Sublet, J.C.

    2009-01-01

    Much progress has been made in nuclear medicine that involves the use of radionuclides for both diagnosis and therapy. Because of this qualitative and quantitative growth, the adoption of a set of established radionuclides for various applications, the methods of nuclide production need to be addressed and consideration given to other, emerging radionuclides that are judged to be developing in importance. The methods involved are characterized by the transmutation of isotopes by neutron-induced reactions and decays. Therefore, newly evaluated cross sections, fission yields and decay characteristics of relevance to the reactor production of those therapeutic radionuclides have been reviewed. Considerations of the decay schemes of all the nuclides involved are also included. (author)

  13. Monte carlo sampling of fission multiplicity.

    Energy Technology Data Exchange (ETDEWEB)

    Hendricks, J. S. (John S.)

    2004-01-01

    Two new methods have been developed for fission multiplicity modeling in Monte Carlo calculations. The traditional method of sampling neutron multiplicity from fission is to sample the number of neutrons above or below the average. For example, if there are 2.7 neutrons per fission, three would be chosen 70% of the time and two would be chosen 30% of the time. For many applications, particularly {sup 3}He coincidence counting, a better estimate of the true number of neutrons per fission is required. Generally, this number is estimated by sampling a Gaussian distribution about the average. However, because the tail of the Gaussian distribution is negative and negative neutrons cannot be produced, a slight positive bias can be found in the average value. For criticality calculations, the result of rejecting the negative neutrons is an increase in k{sub eff} of 0.1% in some cases. For spontaneous fission, where the average number of neutrons emitted from fission is low, the error also can be unacceptably large. If the Gaussian width approaches the average number of fissions, 10% too many fission neutrons are produced by not treating the negative Gaussian tail adequately. The first method to treat the Gaussian tail is to determine a correction offset, which then is subtracted from all sampled values of the number of neutrons produced. This offset depends on the average value for any given fission at any energy and must be computed efficiently at each fission from the non-integrable error function. The second method is to determine a corrected zero point so that all neutrons sampled between zero and the corrected zero point are killed to compensate for the negative Gaussian tail bias. Again, the zero point must be computed efficiently at each fission. Both methods give excellent results with a negligible computing time penalty. It is now possible to include the full effects of fission multiplicity without the negative Gaussian tail bias.

  14. Nuclear fission and reactions

    International Nuclear Information System (INIS)

    Anon.

    1975-01-01

    The nuclear fission research programs are designed to elucidate basic features of the fission process. Specifically, (1) factors determining how nucleons of a fissioning nucleus are distributed between two fission fragments, (2) factors determining kinetic energy and excitation energies of fragments, and (3) factors controlling fission lifetimes. To these ends, fission studies are reported for several heavy elements and include investigations of spontaneous and neutron-induced fission, heavy ion reactions, and high energy proton reactions. The status of theoretical research is also discussed. (U.S.)

  15. Simulating fission product transients via the history-based local-parameter methodology

    International Nuclear Information System (INIS)

    Jenkins, D.A.; Rouben, B.; Salvatore, M.

    1993-01-01

    This paper describes the fission-product-calculation capacity of the history-based local-parameter methodology for evaluating lattice properties for use in core-tracking calculations in CANDU reactors. In addition to taking into account the individual past history of each bundles flux/power level, fuel temperature, and coolant density and temperature that the bundle has seen during its stay in the core, the latest refinement of the history-based method provides the capability of fission-product-drivers. It allows the bundle-specific concentrations of the three basic groups of saturating fission products to be calculated in steady state or following a power transient, including long shutdowns. The new capability is illustrated by simulating the startup period following a typical long-shutdown, starting from a snapshot in the Point Lepreau operating history. 9 refs., 7 tabs

  16. Influence of fusion dynamics on fission observables: A multidimensional analysis

    Science.gov (United States)

    Schmitt, C.; Mazurek, K.; Nadtochy, P. N.

    2018-01-01

    An attempt to unfold the respective influence of the fusion and fission stages on typical fission observables, and namely the neutron prescission multiplicity, is proposed. A four-dimensional dynamical stochastic Langevin model is used to calculate the decay by fission of excited compound nuclei produced in a wide set of heavy-ion collisions. The comparison of the results from such a calculation and experimental data is discussed, guided by predictions of the dynamical deterministic HICOL code for the compound-nucleus formation time. While the dependence of the latter on the entrance-channel properties can straigthforwardly explain some observations, a complex interplay between the various parameters of the reaction is found to occur in other cases. A multidimensional analysis of the respective role of these parameters, including entrance-channel asymmetry, bombarding energy, compound-nucleus fissility, angular momentum, and excitation energy, is proposed. It is shown that, depending on the size of the system, apparent inconsistencies may be deduced when projecting onto specific ordering parameters. The work suggests the possibility of delicate compensation effects in governing the measured fission observables, thereby highlighting the necessity of a multidimensional discussion.

  17. Investigation of the fission fragment properties of the reaction 238U(N,F) at incident neutron energies up to 5.8 MeV

    International Nuclear Information System (INIS)

    Vives, F.

    1998-01-01

    The 238 U(n,f) reaction has been studied at various incident neutrons energies from 1,2 at 5,8 MeV. The author shows that the vibrational resonances presence in the cross section threshold area and the protons parity effect, lead to variations in the fission fragments properties. The mass, the total kinetic energy (TKE) and the fragments angular distribution have been obtained thanks a ionisation double chamber use. Mass function changes in the mass and kinetic energy distributions and their respectively contributions to the TKE variations, have also been studied. The two-dimension distributions adjustments mass-TKE have been compared to the theoretical calculus, compiled with the multi-modal random neck-rupture model: two solutions are possible. Meanwhile, only one leads to significant physical interpretation in terms of layers effects. (A.L.B.)

  18. Measurements of fission yields

    International Nuclear Information System (INIS)

    Denschlag, H.O.

    2000-01-01

    After some historical introductory remarks on the discovery of nuclear fission and early fission yield determinations, the present status of knowledge on fission yields is briefly reviewed. Practical and fundamental reasons motivating the pursuit of fission yield measurements in the coming century are pointed out. Recent results and novel techniques are described that promise to provide new interesting insights into the fission process during the next century. (author)

  19. Radiochemical studies on fission

    Energy Technology Data Exchange (ETDEWEB)

    None

    1973-07-01

    Research progress is reported on nuclear chemistry; topics considered include: recoil range and kinetic energy distribution in the thermal neutron ftssion of /sup 245/Cm; mass distribution and recoil range measurements in the reactor neutron-induced fission of /sup 232/U; fission yields in the thermal neutron fission of /sup 241/PU highly asymmetric binary fission of uranium induced by reactor neutrons; and nuclear charge distribution in low energy fission. ( DHM)

  20. Neutron-induced fission cross sections

    International Nuclear Information System (INIS)

    Weigmann, H.

    1991-01-01

    In the history of fission research, neutron-induced fission has always played the most important role. The practical importance of neutron-induced fission rests upon the fact that additional neutrons are produced in the fission process, and thus a chain reaction becomes possible. The practical applications of neutron-induced fission will not be discussed in this chapter, but only the physical properties of one of its characteristics, namely (n,f) cross sections. The most important early summaries on the subject are the monograph edited by Michaudon which also deals with the practical applications, the earlier review article on fission by Michaudon, and the review by Bjornholm and Lynn, in which neutron-induced fission receives major attention. This chapter will attempt to go an intermediate way between the very detailed theoretical treatment in the latter review and the cited monograph which emphasizes the applied aspects and the techniques of fission cross-section measurements. The more recent investigations in the field will be included. Section II will survey the properties of cross sections for neutron-induced fission and also address some special aspects of the experimental methods applied in their measurement. Section Ill will deal with the formal theory of neutron-induced nuclear reactions for the resolved resonance region and the region of statistical nuclear reactions. In Section IV, the fission width, or fission transmission coefficient, will be discussed in detail. Section V will deal with the broader structures due to incompletely damped vibrational resonances, and in particular will address the special case of thorium and neighboring isotopes. Finally, Section VI will briefly discuss parity violation effects in neutron-induced fission. 74 refs., 14 figs., 3 tabs

  1. The fast fission effect in a cylindrical fuel element

    Energy Technology Data Exchange (ETDEWEB)

    Carlvik, I; Pershagen, B

    1959-06-15

    A new formula for the fast fission factor is derived, which takes proper account to fast capture. The fission neutron spectrum is divided into two groups with constant fission cross section in one group and zero fission cross section in the other. The average total, elastic, inelastic and capture cross sections in the two groups are calculated. Different assumptions regarding anisotropic and inelastic scattering are investigated. The effects of backscattering from the moderator and fast fission in neighbouring fuel elements are pointed out. Formulas for the fast fission ratio and for the fast conversion ratio are derived. The calculated fast fission ratios are compared with experimental values. Curves are given for the fast fission factor in uranium metal and uranium oxide.

  2. Muon induced fission and fission track dating of minerals

    International Nuclear Information System (INIS)

    Marques, A.

    1988-01-01

    The effects of muon induced fission on geological dating of samples by the fission track method are evaluated for the case of muscovite minerals. It is found a small but significant effect, greater for the longer ages. Since calculations are developped under the hypothesis of constant atmosphere and primary cosmic ray flux it is suggested that any discrepancy found in ages of very old material that cannot be accounted for by well known environmental influences, be taken as an indication of variation on either the atmospheric stopping power or the intensity of cosmic radiation along the ages. (author) [pt

  3. Prompt fission neutron spectra of n + 235U above the (n, nf) fission threshold

    International Nuclear Information System (INIS)

    Shu Nengchuan; Chen Yongjing; Liu Tingjin; Jia Min

    2015-01-01

    Calculations of prompt fission neutron spectra (PFNS) from the 235 U(n, f) reaction were performed with a semi-empirical method for En = 7.0 and 14.7 MeV neutron energies. The total PFNS were obtained as a superposition of (n, xnf) pre-fission neutron spectra and post-fission spectra of neutrons which were evaporated from fission fragments, and these two kinds of spectra were taken as an expression of the evaporation spectrum. The contributions of (n, xnf) fission neutron spectra on the calculated PFNS were discussed. The results show that emission of one or two neutrons in the (n, nf) or (n, 2nf) reactions influences the PFNS shape, and the neutron spectra of the (n, xnf) fission-channel are soft compared with the neutron spectra of the (n, f) fission channel. In addition, analysis of the multiple-chance fission component showed that second-chance fission dominates the PFNS with an incident neutron energy of 14.7 MeV whereas first-chance fission dominates the 7 MeV case. (authors)

  4. Systematics of Fission-Product Yields

    International Nuclear Information System (INIS)

    Wahl, A.C.

    2002-01-01

    Empirical equations representing systematics of fission-product yields have been derived from experimental data. The systematics give some insight into nuclear-structure effects on yields, and the equations allow estimation of yields from fission of any nuclide with atomic number Z F = 90 thru 98, mass number A F = 230 thru 252, and precursor excitation energy (projectile kinetic plus binding energies) PE = 0 thru ∼200 MeV--the ranges of these quantities for the fissioning nuclei investigated. Calculations can be made with the computer program CYFP. Estimates of uncertainties in the yield estimates are given by equations, also in CYFP, and range from ∼ 15% for the highest yield values to several orders of magnitude for very small yield values. A summation method is used to calculate weighted average parameter values for fast-neutron (∼ fission spectrum) induced fission reactions

  5. Systematics of Fission-Product Yields

    Energy Technology Data Exchange (ETDEWEB)

    A.C. Wahl

    2002-05-01

    Empirical equations representing systematics of fission-product yields have been derived from experimental data. The systematics give some insight into nuclear-structure effects on yields, and the equations allow estimation of yields from fission of any nuclide with atomic number Z{sub F} = 90 thru 98, mass number A{sub F} = 230 thru 252, and precursor excitation energy (projectile kinetic plus binding energies) PE = 0 thru {approx}200 MeV--the ranges of these quantities for the fissioning nuclei investigated. Calculations can be made with the computer program CYFP. Estimates of uncertainties in the yield estimates are given by equations, also in CYFP, and range from {approx} 15% for the highest yield values to several orders of magnitude for very small yield values. A summation method is used to calculate weighted average parameter values for fast-neutron ({approx} fission spectrum) induced fission reactions.

  6. Physics and chemistry of fission

    International Nuclear Information System (INIS)

    1979-01-01

    Full text: In the pleasant and hospitable atmosphere of the Kernforschungsanlage Juelich in the Federal Republic of Germany, the IAEA symposium on the Physics and Chemistry of Fission took place. Almost 200 scientists attended, 154 abstracts were submitted, and 57 papers presented, but more important than the numbers was the quality of the contributions and the progress reported at the symposium. The neutron was discovered almost 50 years ago; 40 years ago the idea of nuclear fission was born. Since then, a number of laboratories have worked hard to explain the phenomenon of fission One would expect that by now scientists would know exactly what happens in a nucleus before and during the process of fission, particularly as there are hundreds of power and research reactors in operation, and fission of uranium isotopes is the basis of their functioning. At first glance, fission seems a simple process: a neutron hits and penetrates the uranium nucleus which becomes excited, i.e. has a surplus of energy. One way to get rid of this energy is for the nucleus to split into two parts; additional products of this process are energy and more neutrons. Nature, however, seems to dislike such straightforward explanations. In the case of fission, scientists have observed a number of phenomena which disagree with a simple model. Sometimes, a nucleus will split into two parts without being 'attacked' by a neutron; this spontaneous fission opens up a new line of fission research and several contributions at the symposium reported on sophisticated experiments designed to unravel some of its specific details. Sometimes, a fissioning nucleus will emit another particle: ternary fission has become a powerful tool for studying the properties of nuclei during the fission process. For the scientist, it is fascinating to observe how the nucleus behaves during fission. They invent models which are supposed to reproduce the most probable course of events leading to fission. In one of these

  7. Fission mode analysis of the reaction 237Np(n,f) - possibilities and perspectives

    International Nuclear Information System (INIS)

    Siegler, P.

    1996-01-01

    Fission fragment properties for the reaction 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 n =0.3 MeV upto E 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)

  8. Nuclear structure calculations for astrophysical applications

    International Nuclear Information System (INIS)

    Moeller, P.; Kratz, K.L.

    1992-01-01

    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

  9. Fission - track age of the Marjalahti Pallasite

    International Nuclear Information System (INIS)

    Bondar, Yu.V.; Perelygin, V.P.

    2006-01-01

    Full text: Investigation of fossil charged-particle tracks in various mineral phases of extraterrestrial samples is a powerful method for research the early stages of the solar system. Over geological time, meteorites crystals have accumulated a record of tracks produced by heavily charged energetic particles from both internal (spontaneous fission of 238U and some other extinct isotopes) and external sources (galactic cosmic rays with Z>20). The fortunate fact that meteorite grains can accumulate latent and very long-lived tracks since soon after the end of nucleosynthesis in the solar nebula enables one to decode their radiation history and to detect any thermal events in the meteorite cosmic history by revealing these tracks through suitable etching procedures. Only a few minerals in meteorites (mainly phosphates) contain small amount of uranium; the fact that 238 U undergoes fission with fission-decay constant λ f ∼ 8.2x10 -17 yr -1 allows one to use this isotope as a chronometer. By measuring the U concentration in the crystals (by reactor irradiation) and the density of the spontaneous-fission tracks it is relatively easy to calculate the 'fission-track age' if 238 U is the main source of fission tracks. However the fission-track dating of extraterrestrial samples compared with the terrestrial ones has some peculiar features due to presence of a number of other potential track sources except the spontaneous fission of 238 U, such as the spontaneous fission of presently extinct 244 Pu, heavy nuclei of cosmic rays and induced fission by cosmic ray primaries. Only tracks from the spontaneous fission of U and Pu are suitable for fission-track dating. The competing effects of these fissioning elements, whose half-lives differ by a factor of ∼50, form a basis for a fission-track chronology for samples older than ∼ 4.0 Gyr. Over small intervals in time (∼ few x10 8 yr ) the track density from spontaneous fission of 238 U is nearly constant. However, the

  10. Mass dependence of positive pion-induced fission

    International Nuclear Information System (INIS)

    Khan, H.A.; Khan, N.A.; Peterson, R.J.

    1991-01-01

    Fission cross sections for a range of targets have been measured by solid-state track detectors following 80 and 100 MeV π + bombardment. Fission probabilities have been inferred by comparison to computed reaction cross sections. Fission probabilities for heavy targets agree with those for other probes of comparable energy and with statistical calculations. Probabilities for lighter targets are much above those previously observed or computed. Ternary fission cross sections and multiplicities of light fragments have also been determined

  11. Finite fission chain length and symmetry around prompt-criticality

    International Nuclear Information System (INIS)

    Xie Qilin; Yin Yanpeng; Gao Hui; Huang Po; Fang Xiaoqiang

    2012-01-01

    Probability distribution of finite fission chain length was derived by assuming that all neutrons behave identically. Finite fission chain length was also calculated using a zero-dimension Monte-Carlo method based on point kinetics. Then symmetry of finite fission chain length probability distribution around prompt-criticality was deduced, which helps understanding the emission rate of delayed neutrons and initiation of fission chain in super-prompt-critical system. (authors)

  12. 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

  13. 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.

  14. 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.

  15. Fission products collecting devices

    International Nuclear Information System (INIS)

    Matsumoto, Hiroshi

    1979-01-01

    Purpose: To enable fission products trap with no contamination to coolants and cover gas by the provision of a fission products trap above the upper part of a nuclear power plant. Constitution: Upon fuel failures in a reactor core, nuclear fission products leak into coolants and move along the flow of the coolants to the coolants above the reactor core. The fission products are collected in a trap container and guided along a pipeline into fission products detector. The fission products detector monitors the concentration of the fission products and opens the downstream valve of the detector when a predetermined concentration of the fission products is detected to introduce the fission products into a waste gas processing device and release them through the exhaust pipe. (Seki, T.)

  16. Energy released in fission

    International Nuclear Information System (INIS)

    James, M.F.

    1969-05-01

    The effective energy released in and following the fission of U-235, Pu-239 and Pu-241 by thermal neutrons, and of U-238 by fission spectrum neutrons, is discussed. The recommended values are: U-235 ... 192.9 ± 0.5 MeV/fission; U-238 ... 193.9 ± 0.8 MeV/fission; Pu-239 ... 198.5 ± 0.8 MeV/fission; Pu-241 ... 200.3 ± 0.8 MeV/fission. These values include all contributions except from antineutrinos and very long-lived fission products. The detailed contributions are discussed, and inconsistencies in the experimental data are pointed out. In Appendix A, the contribution to the total useful energy release in a reactor from reactions other than fission are discussed briefly, and in Appendix B there is a discussion of the variations in effective energy from fission with incident neutron energy. (author)

  17. Stability, electronic and thermodynamic properties of aluminene from first-principles calculations

    International Nuclear Information System (INIS)

    Yuan, Junhui; Yu, Niannian; Xue, Kanhao; Miao, Xiangshui

    2017-01-01

    Highlights: • We have predicted two NEW stable phases of atomic layer aluminum, buckled and 8-Pmmn aluminene. • We have revealed the electronic structures and bonding characteristics of aluminene. • Thermodynamic properties of aluminene were investigated based on phonon properties. - Abstract: Using first-principles calculations based on density functional theory (DFT), we have investigated the structure stability and electronic properties of both buckled and 8-Pmmn phase aluminene. Phonon dispersion analysis reveals that the buckled and 8-Pmmn aluminene are dynamically stable. The band structure shows that both the buckled and 8-Pmmn aluminene exhibit metallic behavior. Finally, the thermodynamic properties are investigated based on phonon properties.

  18. Stability, electronic and thermodynamic properties of aluminene from first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Yuan, Junhui [School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China); Yu, Niannian [School of Science, Wuhan University of Technology, Wuhan, Hubei 430070 (China); Xue, Kanhao, E-mail: xkh@hust.edu.cn [School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China); Miao, Xiangshui [School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China)

    2017-07-01

    Highlights: • We have predicted two NEW stable phases of atomic layer aluminum, buckled and 8-Pmmn aluminene. • We have revealed the electronic structures and bonding characteristics of aluminene. • Thermodynamic properties of aluminene were investigated based on phonon properties. - Abstract: Using first-principles calculations based on density functional theory (DFT), we have investigated the structure stability and electronic properties of both buckled and 8-Pmmn phase aluminene. Phonon dispersion analysis reveals that the buckled and 8-Pmmn aluminene are dynamically stable. The band structure shows that both the buckled and 8-Pmmn aluminene exhibit metallic behavior. Finally, the thermodynamic properties are investigated based on phonon properties.

  19. Nuclear fission studies: from LOHENGRIN to FIPPS

    International Nuclear Information System (INIS)

    Chebboubi, Abdelaziz

    2015-01-01

    Nuclear fission consists in splitting a nucleus, in general an actinide, into smaller nuclei. Despite nuclear fission was discovered in 1939 by Hahn and Strassman, fission models cannot predict the fission observables with an acceptable accuracy for nuclear fuel cycle studies for instance. Improvement of fission models is an important issue for the knowledge of the process itself and for the applications. To reduce uncertainties of the nuclear data used in a nuclear reactor simulation, a validation of the models hypothesis is mandatory. In this work, two features of the nuclear fission were investigated in order to test the resistance of the theories. One aspect is the study of the symmetric fission fragments through the measurement of their yield and kinetic energy distribution. The other aspect is the study of the fission fragment angular momentum.Two techniques are available to assess the angular momentum of a fission fragment. The first one is to look at the properties of the prompt gamma. The new spectrometer FIPPS (Fission Product Prompt gamma-ray Spectrometer), is currently under development at the ILL and will combine a fission filter with a large array of gamma and neutron detectors in order to respond to these issues. The first part of this work is dedicated to the study of the properties of a Gas Filled Magnet (GFM) which is the type of fission filter considered for the FIPPS project.The second part of this work deals with the measurement of isomeric yields and evaluations of the angular momentum distribution of fission fragments. The study of the spherical nucleus 132 Sn shed the light on the current limits of fission models. Finally, the last part of this work is about the measurement of the yields and kinetic energy distributions of symmetric fission fragments. Since models predict the existence of fission modes, the symmetry region is a suitable choice to investigate this kind of prediction. In parallel with all these studies, an emphasis on the

  20. Thermophysical property calculation in thermal plasmas: status, applications, and availability of basic data

    International Nuclear Information System (INIS)

    Murphy, Anthony B.

    2002-01-01

    The status of the calculation of the composition, thermodynamic properties and transport coefficients of thermal plasmas is reviewed. The availability of the required basic data, i.e., thermodynamic properties of individual species and collision integrals for pairs of species, is surveyed. The calculation of diffusion coefficients, required in mixed-gas plasmas, is discussed, and the advantages of the combined diffusion coefficient formulation are outlined. The specific application of demixing is presented. Recent work addressing the difficulties that arise in calculating the composition and transport coefficients of two-temperature plasmas is briefly reviewed. (author)

  1. Attachment of gaseous fission products to aerosols

    International Nuclear Information System (INIS)

    Skyrme, G.

    1985-01-01

    Accidents may occur in which the integrity of fuel cladding is breached and volatile fission products are released to the containment atmosphere. In order to assess the magnitude of the subsequent radiological hazard it is necessary to know the transport behaviour of such fission products. It is frequently assumed that the fission products remain in the gaseous phase. There is a possibility, however, that they may attach themselves to particles and hence substantially modify their transport properties. This paper provides a theoretical assessment of the conditions under which gaseous fission products may be attached to aerosol particles. Specific topics discussed are: the mass transfer of a gaseous fission product to an isolated aerosol particle in an infinite medium; the rate at which the concentration of fission products in the gas phase diminishes within a container as a result of deposition on a population of particles; and the distribution of deposited fission product between different particle sizes in a log-normal distribution. It is shown that, for a given mass, small particles are more efficient for fission product attachment, and that only small concentrations of such particles may be necessary to achieve rapid attachment. Conditions under which gaseous fission products are not attached to particles are also considered, viz, the competing processes of deposition onto the containment walls and onto aerosol particles, and the possibility of the removal of aerosols from the containment by various deposition processes, or agglomeration, before attachment takes place. (author)

  2. The physical properties of Santowax 'R' for heat transfer calculations (AERE R/M 183 revised)

    International Nuclear Information System (INIS)

    Bowring, R.W.; Garton, D.A.; Kinneir, J.H.

    1961-03-01

    Values of the following physical properties of Santowax 'R' are presented in graphical and/or tabular form in both English and Metric units: Vapour Pressure, Specific heat, Enthalpy, Density, Dynamic viscosity, Kinematic viscosity, Thermal conductivity, Prandtl number, Surface tension, Latent heat of vaporisation, Critical properties, Gas solubilities. The data were obtained by new experimental measurements, by calculation or from the published literature. Wherever possible an estimate of the probable error is given. Conversion factors and Tables are also presented to facilitate the conversion of any of the properties to convenient units required for calculations. (author)

  3. 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.

  4. HAC and fission reactors

    International Nuclear Information System (INIS)

    Fujiwara, I.; Moriyama, H.; Tachikawa, E.

    1984-01-01

    In the fission process, newly formed fission products undergo hot atom reactions due to their energetic recoil and abnormal positive charge. The hot atom reactions of the fission products are usually accompanied by secondary effects such as radiation damage, especially in condensed phase. For reactor safety it is valuable to know the chemical behaviour and the release behaviour of these radioactive fission products. Here, the authors study the chemical behaviour and the release behaviour of the fission products from the viewpoint of hot atom chemistry (HAC). They analyze the experimental results concerning fission product behaviour with the help of the theories in HAC and other neighboring fields such as radiation chemistry. (Auth.)

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

    International Nuclear Information System (INIS)

    Yun, J.I.; Suh, K.Y.; Kang, C.S.

    2005-01-01

    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

  6. New fission-neutron-spectrum representation for ENDF

    International Nuclear Information System (INIS)

    Madland, D.G.

    1982-04-01

    A new representation of the prompt fission neutron spectrum is proposed for use in the Evaluated Nuclear Data File (ENDF). The proposal is made because a new theory exists by which the spectrum can be accurately predicted as a function of the fissioning nucleus and its excitation energy. Thus, prompt fission neutron spectra can be calculated for cases where no measurements exist or where measurements are not possible. The mathematical formalism necessary for application of the new theory within ENDF is presented and discussed for neutron-induced fission and spontaneous fission. In the case of neutron-induced fission, expressions are given for the first-chance, second-chance, third-chance, and fourth-chance fission components of the spectrum together with that for the total spectrum. An ENDF format is proposed for the new fission spectrum representation, and an example of the use of the format is given

  7. 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.)

  8. 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.)

  9. What can be learnt from the channel analysis of the 232Th neutron fission cross section

    International Nuclear Information System (INIS)

    Abou Yehia, H.; Jary, J.; Trochon, J.; Boldeman, J.W.; Musgrove, A.R. de L.

    1979-10-01

    Channel analyses of the neutron fission cross section of 232 Th have been made in two laboratories. The calculated fission cross sections and fission fragment anisotropies are compared with the experimental data. Despite some differences in the methods used, the conclusions on the physical aspects of the fission process are very similar

  10. JNDC nuclear data library of fission products

    International Nuclear Information System (INIS)

    Tasaka, Kanji; Ihara, Hitoshi; Akiyama, Masatsugu; Yoshida, Tadashi; Matumoto, Zyun-itiro; Nakasima, Ryuzo

    1983-10-01

    The JNDC (Japanese Nuclear Data Committee) FP (Fission Product) nuclear data library for 1172 fission products is described in this report. The gross theory of beta decay has been used extensively for estimating unknown decay data and also some of known decay data with poor accuracy. The calculated decay powers of fission products using the present library show excellent agreement with the latest measurements at ORNL (Oak Ridge National Laboratory), LANL (Los Alamos National Laboratory) and UTT (University of Tokyo, Tokai) for cooling times shorter than 10 3 s after irradiation. The calculated decay powers by the existing libraries showed systematic deviations at short cooling times; the calculated beta and gamma decay powers after burst fission were smaller than the experimental results for cooling times shorter than 10 s, and in the cooling time range 10 to 10 3 s the beta-decay power was larger than the measured values and the gamma decay power smaller than the measured results. The present JNDC FP nuclear data library resolved these discrepancies in the short cooling time ranges. The decay power of fission products has been calculated for ten fission types and the results have been fitted by an analytical function with 31 exponentials. This permits the easy application of the present results of decay power calculations to a LOCA (Loss-of-Coolant Accident) analysis of a light water reactor and so on. (author)

  11. First-principles calculations on thermodynamic properties of BaTiO3 rhombohedral phase.

    Science.gov (United States)

    Bandura, Andrei V; Evarestov, Robert A

    2012-07-05

    The calculations based on the linear combination of atomic orbitals have been performed for the low-temperature phase of BaTiO(3) crystal. Structural and electronic properties, as well as phonon frequencies were obtained using hybrid PBE0 exchange-correlation functional. The calculated frequencies and total energies at different volumes have been used to determine the equation of state and thermal contribution to the Helmholtz free energy within the quasiharmonic approximation. For the first time, the bulk modulus, volume thermal expansion coefficient, heat capacity, and Grüneisen parameters in BaTiO(3) rhombohedral phase have been estimated at zero pressure and temperatures form 0 to 200 K, based on the results of first-principles calculations. Empirical equation has been proposed to reproduce the temperature dependence of the calculated quantities. The agreement between the theoretical and experimental thermodynamic properties was found to be satisfactory. Copyright © 2012 Wiley Periodicals, Inc.

  12. Structural, Mechanical and Thermodynamic Properties under Pressure Effect of Rubidium Telluride: First Principle Calculations

    Directory of Open Access Journals (Sweden)

    Bidai K.

    2017-06-01

    Full Text Available First-principles density functional theory calculations have been performed to investigate the structural, elastic and thermodynamic properties of rubidium telluride in cubic anti-fluorite (anti-CaF2-type structure. The calculated ground-state properties of Rb2Te compound such as equilibrium lattice parameter and bulk moduli are investigated by generalized gradient approximation (GGA-PBE that are based on the optimization of total energy. The elastic constants, Young’s and shear modulus, Poisson ratio, have also been calculated. Our results are in reasonable agreement with the available theoretical and experimental data. The pressure dependence of elastic constant and thermodynamic quantities under high pressure are also calculated and discussed.

  13. Fission energy of uranium isotopes and transuranium elements

    International Nuclear Information System (INIS)

    Nemirovskij, P.Eh.; Manevich, L.G.

    1981-01-01

    A comparison is made between the prompt fission energy, Esub(pr), calculated from the mass and binding energy spectrum and the Esub(pr) value obtained from the experimental data on the kinetic energy of fragments, the energy of prompt neutrons and prompt γ-quanta. Basing on the data on β-decay chains of fission fragments, the energies of neutrinos, γ-quanta and β-electrons are obtained, which permits to calculate the actual energy released during fission. The calculations are performed for thermal neutron-induced fission, fast-neutron induced fission and for fission after bombardment with 14 MeV neutrons. The available experimental data on the fission fragment kinetic energy, prompt γ-quanta energy and fission neutron energy are presented. The comparison of the Esub(pr) values obtained experimentally for the thermal-neutron-induced fission with the calculated Esub(pr) value shows that for 233 U, 239 Pu, 241 Pu the agreement is rather favourable. For 235 U the agreement is within the error limits. As to the Esub(pr) values for the fast-neutron-induced fission, the agreement between the calculated and experimental data for all nuclides is quite good

  14. On methodical problems in estimating geological temperature and time from measurements of fission tracks in apatite

    International Nuclear Information System (INIS)

    Jonckheere, R.

    2003-01-01

    The results of apatite fission-track modelling are only as accurate as the method, and depend on the assumption that the processes involved in the annealing of fossil tracks over geological times are the same as those responsible for the annealing of induced fission tracks in laboratory experiments. This has hitherto been assumed rather than demonstrated. The present critical discussion identifies a number of methodical problems from an examination of the available data on age standards, borehole samples and samples studied in the framework of geological investigations. These problems are related to low- ( 60 deg. C) annealing on a geological timescale and to the procedures used for calculating temperature-time paths from the fission-track data. It is concluded that it is not established that the relationship between track length and track density and the appearance of unetchable gaps, observed in laboratory annealing experiments on induced tracks, can be extrapolated to the annealing of fossil tracks on a geological timescale. This in turn casts doubt on the central principle of equivalent time. That such uncertainties still exist is in no small part due to an insufficient understanding of the formation, structure and properties of fission tracks at the atomic scale and to a lack of attention to the details of track revelation. The methodical implications of discrepancies between fission track results and the independent geological evidence are rarely considered. This presents a strong case for the re-involvement of track physicists in fundamental fission track research

  15. EXTENDCHAIN: a package of computer programs for calculating the buildup of heavy metals, fission products, and activation products in reactor fuel elements

    International Nuclear Information System (INIS)

    Robertson, M.W.

    1977-01-01

    Design of HTGR recycle and refabrication facilities requires a detailed knowledge of the concentrations of around 400 nuclides which are segregated into four different fuel particle types. The EXTENDCHAIN package of computer programs and the supporting input data files were created to provide an efficient method for calculating the 1600 different concentrations required. The EXTENDCHAIN code performs zero-dimensional nuclide burnup, decay, and activation calculations in nine energy groups for up to 108 nuclides per run. Preparation and handling of the input and output for the sixteen EXTENDCHAIN runs required to produce the desired data are the most time consuming tasks in the computation of the spent fuel element composition. The EXTENDCHAIN package of computer programs contains four codes to aid in the preparation and handling of these data. Most of the input data such as cross sections, decay constants, and the nuclide interconnection scheme will not change when calculating new cases. These data were developed for the life cycle of a typical HTGR and stored on archive tapes for future use. The fuel element composition for this typical HTGR life has been calculated and the results for an equilibrium recycle reload are presented. 12 figures, 7 tables

  16. Calculation of Physicochemical Properties for Short- and Medium-Chain Chlorinated Paraffins

    Science.gov (United States)

    Glüge, Juliane; Bogdal, Christian; Scheringer, Martin; Buser, Andreas M.; Hungerbühler, Konrad

    2013-06-01

    Short- and medium-chain chlorinated paraffins are potential PBT chemicals (persistent, bioaccumulative, toxic) and short-chain chlorinated paraffins are under review for inclusion in the UNEP Stockholm Convention on Persistent Organic Pollutants. Despite their high production volume of more than one million metric tonnes per year, only few data on their physicochemical properties are available. We calculated subcooled-liquid vapor pressure, subcooled-liquid solubility in water and octanol, Henry's law constant for water and octanol, as well as the octanol-water partition coefficient with the property calculation methods COSMOtherm, SPARC, and EPI Suite™, and compared the results to experimental data from the literature. For all properties, good or very good agreement between calculated and measured data was obtained for COSMOtherm; results from SPARC were in good agreement with the measured data except for subcooled-liquid water solubility, whereas EPI Suite™ showed the largest discrepancies for all properties. After critical evaluation of the three property calculation methods, a final set of recommended property data for short- and medium-chain chlorinated paraffins was derived. The calculated property data show interesting relationships with chlorine content and carbon chain length. Increasing chlorine content does not cause pronounced changes in water solubility and octanol-water partition coefficient (KOW) as long as it is below 55%. Increasing carbon chain length leads to strong increases in KOW and corresponding decreases in subcooled-liquid water solubility. The present data set can be used in further studies to assess the environmental fate and human exposure of this relevant compound class.

  17. Elastic properties of cubic perovskite BaRuO{sub 3} from first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Han Deming; Liu Xiaojuan; Lv Shuhui; Li Hongping [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Meng Jian, E-mail: jmeng@ciac.jl.c [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China)

    2010-08-01

    We present first-principles investigations on the structural and elastic properties of the cubic perovskite BaRuO{sub 3} using density-functional theory within both local density approximation (LDA) and generalized gradient approximation (GGA). Basic physical properties, such as lattice constant, shear modulus, elastic constants (C{sub ij}) are calculated. The calculated energy band structures show that the cubic perovskite BaRuO{sub 3} is metallic. We have also predicted the Young's modulus (Y), Poisson's ratio ({upsilon}), and Anisotropy factor (A).

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

    International Nuclear Information System (INIS)

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

    2008-01-01

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

  19. New theoretical development for the calculating of physical properties of D2O

    International Nuclear Information System (INIS)

    Moreira, Osvaldo

    2011-01-01

    In this work we have developed a new method for calculating the physical properties of heavy water, D 2 O, using the Helmholtz free energy state function, A = U − T S, exclusively for this molecule. The state function has been calculated as ā = ā 0 +ā 1 (specific dimensionless values), where ā 0 is related to the properties of heavy water in gaseous state and ā 1 describes the liquid state. The canonical variables of the state function are absolute temperature and volume. To calculate the physical properties defining absolute pressure and temperature, here a variable change method was developed, based on the solution of a differential equation (function ζ) using numerical algorithms (scaling and Newton-Raphson). Physical quantities calculated are: density ϱ(specific volume υ), specific enthalpy h and entropy s. The results obtained agree completely with the values calculated by the National Institute of Standards and Technology (NIST). In this report it has also proposed an adjustment function to calculate the saturation absolute temperature of heavy water as a function of the pressure: T s (p) = exp[a·b(p)], where a is a vector of constant coefficients and b a vector function of pressure, using theoretical values and extending the wording proposed by the Oak Ridge National Laboratory. The new setting has an error less than 0.03%. (author)

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

    International Nuclear Information System (INIS)

    Perkasa, Y. S.; Waris, A.; Kurniadi, R.; Su'ud, Z.

    2014-01-01

    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

  1. Fission barriers and asymmetric ground states in the relativistic mean-field theory

    International Nuclear Information System (INIS)

    Rutz, K.; Reinhard, P.G.; Greiner, W.

    1995-01-01

    The symmetric and asymmetric fission path for 240 Pu, 232 Th and 226 Ra is investigated within the relativistic mean-field model. Standard parametrizations which are well fitted to nuclear ground-state properties are found to deliver reasonable qualitative and quantitative features of fission, comparable to similar nonrelativistic calculations. Furthermore, stable octupole deformations in the ground states of radium isotopes are investigated. They are found in a series of isotopes, qualitatively in agreement with nonrelativistic models. But the quantitative details differ amongst the models and between the various relativistic parametrizations. (orig.)

  2. A compilation of structural property data for computer impact calculation (5/5)

    International Nuclear Information System (INIS)

    Ikushima, Takeshi

    1988-10-01

    The paper describes structural property data for computer impact calculations of nuclear fuel shipping casks. Four kinds of material data, mild steel, stainless steel, lead and wood are compiled. These materials are main structural elements of shipping casks. Structural data such as, the coefficient of thermal expansion, the modulus of longitudinal elasticity, the modulus of transverse elasticity, the Poisson's ratio and stress and strain relationships, have been tabulated against temperature or strain rate. This volume 5 involve structural property data of wood. (author)

  3. Forecast of Piezoelectric Properties of Crystalline Materials from First Principles Calculation

    International Nuclear Information System (INIS)

    Zheng Yanqing; Shi Erwei; Chen Jianjun; Zhang Tao; Song Lixin

    2006-01-01

    In this paper, forecast of piezoelectric tensors are presented. Piezo crystals including quartz, quartz-like crystals, known and novel crystals of langasite-type structure are 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 principles calculation opens a door to the search and design of new piezoelectric material. Further application of first principles calculation to forecast the whole piezoelectric properties are also discussed

  4. Fission mass yields of excited medium heavy nuclei

    International Nuclear Information System (INIS)

    Sandulescu, A.; Depta, K.; Herrmann, R.; Greiner, W.; Scheid, W.

    1985-01-01

    The mass distributions resulting from the fission of excited medium mass nuclei are discussed on the basis of the fragmentation theory. It is shown that very asymmetric fission events can be expected with rates which are only a few orders of magnitude smaller than the rates for symmetric fission. As an example a calculation of the fission mass distribution of the excited 172 Yb compound nucleus is presented. This mass distribution reveals observable structures over the entire range of the mass asymmetry due to valleys in the potential energy surface for fission fragments with closed proton and neutron shells

  5. Migration of fission products in UO2. Final report

    International Nuclear Information System (INIS)

    Prussin, S.G.; Olander, D.R.

    1995-01-01

    Results of an experimental and calculational effort to examine the fundamental mechanisms of fission product migration in and release from polycrystalline uranium dioxide are reported. The experiments were designed to provide diffusion parameters for the representative fission products tellurium, iodine, xenon, molybdenum and ruthenium under both reducing and oxidizing conditions. The calculational effort applied a new model of fission product release from reactor fuel that incorporates grain growth as well as grain boundary and lattice diffusion

  6. Ab-initio calculations of superconducting properties of YBa2Cu3O7

    International Nuclear Information System (INIS)

    Zhao, G.L.; Bagayoko, D.

    1999-01-01

    The authors present ab-initio calculations for the electronic structure and superconducting properties of YBa 2 Cu 3 O 7 (YBCO). The electronic structure was calculated using a self-consistent ab-initio LCAO method. They solved the anisotropic Eliashberg gap equation numerically. The strong coupling of the high energy optical phonons around 60--73 meV, with the electrons at the Fermi surface, leads to a high Tc in YBCO. The calculated Tc is about 89 K for μ* = 0.1. The good agreement of the calculated results with experimental measurements and the ab-initio nature of the calculations support the scenario of an anisotropic s-wave superconductor for YBCO

  7. Modeling Fission Product Sorption in Graphite Structures

    International Nuclear Information System (INIS)

    Szlufarska, Izabela; Morgan, Dane; Allen, Todd

    2013-01-01

    The goal of this project is to determine changes in adsorption and desorption of fission products to/from nuclear-grade graphite in response to a changing chemical environment. First, the project team will employ principle calculations and thermodynamic analysis to predict stability of fission products on graphite in the presence of structural defects commonly observed in very high-temperature reactor (VHTR) graphites. Desorption rates will be determined as a function of partial pressure of oxygen and iodine, relative humidity, and temperature. They will then carry out experimental characterization to determine the statistical distribution of structural features. This structural information will yield distributions of binding sites to be used as an input for a sorption model. Sorption isotherms calculated under this project will contribute to understanding of the physical bases of the source terms that are used in higher-level codes that model fission product transport and retention in graphite. The project will include the following tasks: Perform structural characterization of the VHTR graphite to determine crystallographic phases, defect structures and their distribution, volume fraction of coke, and amount of sp2 versus sp3 bonding. This information will be used as guidance for ab initio modeling and as input for sorptivity models; Perform ab initio calculations of binding energies to determine stability of fission products on the different sorption sites present in nuclear graphite microstructures. The project will use density functional theory (DFT) methods to calculate binding energies in vacuum and in oxidizing environments. The team will also calculate stability of iodine complexes with fission products on graphite sorption sites; Model graphite sorption isotherms to quantify concentration of fission products in graphite. The binding energies will be combined with a Langmuir isotherm statistical model to predict the sorbed concentration of fission products

  8. Heterogeneous Calculation of {epsilon}

    Energy Technology Data Exchange (ETDEWEB)

    Jonsson, Alf

    1961-02-15

    A heterogeneous method of calculating the fast fission factor given by Naudet has been applied to the Carlvik - Pershagen definition of {epsilon}. An exact calculation of the collision probabilities is included in the programme developed for the Ferranti - Mercury computer.

  9. Heterogeneous Calculation of ε

    International Nuclear Information System (INIS)

    Jonsson, Alf

    1961-02-01

    A heterogeneous method of calculating the fast fission factor given by Naudet has been applied to the Carlvik - Pershagen definition of ε. An exact calculation of the collision probabilities is included in the programme developed for the Ferranti - Mercury computer

  10. Fission track imaging of the Australian continent

    International Nuclear Information System (INIS)

    Gleadow, A.; Kohn, B.; O'Sullivan, P.; Brown, R.; Gallagher, K.

    1999-01-01

    Full text: Techniques to reconstruct the thermal histories of rocks in the low-temperature environment of the upper crust have previously found important applications in such areas as sedimentary basin analysis, the evolution of convergent orogenic belts and studies of extensional tectonic environments. Increasingly large sets of thermochronology data are now becoming available on an even larger scale from the apatite fission-track system (for temperatures <∼110 deg C). Additional information is also now starting to emerge at even lower temperatures (<∼75 deg C) from the apatite (U-Th)/He system. The results from such systems can be used in novel ways to examine and visualise the evolution of the upper part of the continental crust. Quantitative modelling has brought a new dimension to this work and forward-modelling procedures are now well established which give 'best fit' thermal histories for temperatures less than about 110 deg C. In many cases the modelled thermal histories provide a proxy for rock transport towards the surface as overlying material is removed by denudation. Such information allows a reconstruction of the denudation history of the land surface. Applying these modelling procedures to large regional arrays of fission-track data means that the thermal history information can now be integrated with other regional data sets to provide an important new perspective on crustal and surface evolution. Apatite fission track analysis has now been completed on nearly 3000 surface outcrop samples across Australia under an AGCRC project to image the thermotectonic evolution of the exposed basement rocks of the continent. The samples analysed are mostly from rocks of broadly granitic composition and the apatites separated from these are overwhelmingly fluorapatites, which are consistent in their fission-track annealing properties with those on which the numerical annealing models are based. By interpolating the calculated thermal histories a series of

  11. 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.

  12. Measurements of fission cross-sections. Chapter 4

    International Nuclear Information System (INIS)

    James, G.D.

    1981-01-01

    The steps involved in the measurement of fission cross sections are summarized and the range of techniques available are considered. Methods of fission detection are described with particular emphasis on the neutron energy dependent properties of the fission process and the details of fragment energy loss which can lead to energy-dependent changes in detector efficiency. Selected examples of fission cross-section measurements are presented and methods of data reduction, storage, analysis and evaluation, are examined. Finally requested accuracies for fission cross section data are compared to estimated available accuracies. (U.K.)

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

    International Nuclear Information System (INIS)

    2000-01-01

    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 [ru

  14. Angular momenta of fission fragments in the {alpha}-accompanied fission of {sup 252}Cf

    Energy Technology Data Exchange (ETDEWEB)

    Jandel, M.; Kliman, J.; Krupa, L.; Morhac, M. [Slovak Academy of Sciences, Department of Nuclear Physics, Bratislava (Slovakia); Joint Institute for Nuclear Research, Flerov Laboratory for Nuclear Reactions, Dubna (Russian Federation); Hamilton, J.H.; Kormicki, J.; Ramayya, A.V.; Hwang, J.K.; Luo, Y.X.; Fong, D.; Gore, P. [Vanderbilt University, Department of Physics, Nashville, TN (United States); Ter-Akopian, G.M.; Oganessian, Yu.Ts.; Rodin, A.M.; Fomichev, A.S.; Popeko, G.S. [Joint Institute for Nuclear Research, Flerov Laboratory for Nuclear Reactions, Dubna (Russian Federation); Daniel, A.V. [Lawrence Berkeley National Laboratory, Berkeley, CA (United States); Rasmussen, J.O.; Macchiavelli, A.O.; Stoyer, M.A. [Lawrence Livermore National Laboratory, Livermore, CA (United States); Donangelo, R.; Cole, J.D.

    2005-06-01

    For the first time, average angular momenta of the ternary fission fragments {sup 100,102}Zr, {sup 106}Mo, {sup 144,146}Ba and {sup 138,140,142}Xe from the {alpha}-accompanied fission of {sup 252}Cf were obtained from relative intensities of prompt {gamma}-ray transitions with the use of the statistical model calculation. Average values of the angular momenta were compared with the corresponding values for the same fission fragments from the binary fission of {sup 252}Cf. Results indicate the presence of a decreasing trend in the average values of angular momenta induced in ternary fission fragments compared to the same binary fission fragments. On the average, the total angular momentum extracted for ternary fission fragments is {proportional_to}1.4{Dirac_h} lower than in binary fission. Consequently, results indicate that the mechanism of the ternary {alpha}-particles emission may directly effect an induction of angular momenta of fission fragments, and possible scenarios of such mechanisms are discussed. Further, the dependence of the angular momenta of {sup 106}Mo and {sup 140}Xe on the number of emitted neutrons from correlated pairs of primary fragments was obtained also showing a decreasing dependence of average angular momenta with increasing number of emitted neutrons. Consequences are briefly discussed. (orig.)

  15. On calculating phase shifts and performing fits to scattering cross sections or transport properties

    International Nuclear Information System (INIS)

    Hepburn, J.W.; Roy, R.J. Le

    1978-01-01

    Improved methods of calculating quantum mechanical phase shifts and for performing least-squares fits to scattering cross sections or transport properties, are described. Their use in a five-parameter fit to experimental differential cross sections reduces the computer time by a factor of 4-7. (Auth.)

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

    KAUST Repository

    Yang, Hua; Mi, Wenbo; Bai, Haili; Cheng, Yingchun

    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 2

  17. Calculation of thermodynamic properties using the random-phase approximation: alpha-N2

    NARCIS (Netherlands)

    Jansen, A.P.J.; Schoorl, R.

    1988-01-01

    The random-phase approximation (RPA) for molecular crystals is extended in order to calculate thermodynamic properties. A recursion formula for thermodynamic averages of products of mean-field excitation and deexcitation operators is derived. With this formula the thermodynamic average of any

  18. Elastic and thermal properties of silicon compounds from first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Hou, Haijun; Zhu, H.J. [Yancheng Institute of Technology (China). School of Materials Engineering; Cheng, W.H. [Yancheng Institute of Technology (China). Dept. of Light Chemical Engineering; Xie, L.H. [Sichuan Normal Univ., Chengdu (China). Inst. of Solid State Physics and School of Physics and Electronic Engineering

    2016-11-01

    The structural and elastic properties of V-Si (V{sub 3}Si, VSi{sub 2}, V{sub 5}Si{sub 3}, and V{sub 6}Si{sub 5}) 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, Grueneisen parameter, and Debye temperature of V-Si compounds have been calculated.

  19. Calculation of the coherent transport properties of a symmetric spin nanocontact

    International Nuclear Information System (INIS)

    Bourahla, B.; Khater, A.; Tigrine, R.

    2009-01-01

    A theoretical study is presented for the coherent transport properties of a magnetic nanocontact. In particular, we study a symmetric nanocontact between two identical waveguides composed of semi-infinite spin ordered ferromagnetic chains. The coherent transmission and reflection scattering cross sections via the nanocontact, for spin waves incident from the bulk waveguide, are calculated with the use of the matching method. The inter-atomic magnetic exchange on the nanocontact is allowed to vary to investigate the consequences of magnetic softening and hardening for the calculated spectra. Transmission spectra underline the filtering properties of the nanocontact. The localized spin density of states in the nanocontact domain is also calculated, and analyzed. The results yield an understanding of the relationship between coherent conductance and the structural configuration of the nanocontact.

  20. Thermodynamic and mechanical properties of TiC from ab initio calculation

    International Nuclear Information System (INIS)

    Dang, D. Y.; Fan, J. L.; Gong, H. R.

    2014-01-01

    The temperature-dependent thermodynamic and mechanical properties of TiC are systematically investigated by means of a combination of density-functional theory, quasi-harmonic approximation, and thermal electronic excitation. It is found that the quasi-harmonic Debye model should be pertinent to reflect thermodynamic properties of TiC, and the elastic properties of TiC decease almost linearly with the increase of temperature. Calculations also reveal that TiC possesses a pronounced directional pseudogap across the Fermi level, mainly due to the strong hybridization of Ti 3d and C 2p states. Moreover, the strong covalent bonding of TiC would be enhanced (reduced) with the decrease (increase) of temperature, while the change of volume (temperature) should have negligible effect on density of states at the Fermi level. The calculated results agree well with experimental observations in the literature.

  1. Internet calculations of thermodynamic properties of substances: Some problems and results

    International Nuclear Information System (INIS)

    Ustyuzhanin, E E; Ochkov, V F; Shishakov, V V; Rykov, S V

    2016-01-01

    Internet resources (databases, web sites and others) on thermodynamic properties R = ( p,T,s ,...) of technologically important substances are analyzed. These databases put online by a number of organizations (the Joint Institute for High Temperatures of the Russian Academy of Sciences, Standartinform, the National Institute of Standards and Technology USA, the Institute for Thermal Physics of the Siberian Branch of the Russian Academy of Sciences, etc ) are investigated. Software codes are elaborated in the work in forms of “client functions” those have such characteristics: (i) they are placed on a remote server, (ii) they serve as open interactive Internet resources. A client can use them for a calculation of R properties of substances. “Complex client functions” are considered. They are focused on sharing (i) software codes elaborated to design of power plants (PP) and (ii) client functions those can calculate R properties of working fluids for PP. (paper)

  2. Anisotropic elastic and thermal properties of titanium borides by first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Liang; Gao, Yimin [State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049 (China); Xiao, Bing [Department of Physics and Quantum Theory Group, School of Science and Engineering, Tulane University, New Orleans, LA 70118 (United States); Li, Yefei, E-mail: yefeili@126.com [State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049 (China); Wang, Guoliang [State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049 (China)

    2013-12-05

    Highlights: •Elastic properties of titanium borides are calculated by first principles calculation. •Thermodynamical stability of titanium borides is analyzed. •Heat capacity and thermal expansion coefficient for titanium borides are calculated and compared. •Grüneisen parameters of titanium borides are calculated. -- Abstract: The anisotropic elastic and thermal expansions of the titanium borides (TiB{sub 2}, Ti{sub 3}B{sub 4}, TiB{sub P}nma and TiB{sub F}m3{sup ¯}m) are calculated from first-principles using density functional theory. All borides show different anisotropic elastic properties; the bulk, shear and Young’s moduli are consistent with those determined experimentally. The temperature dependence of thermal expansions is mainly caused by the restoration of thermal energy due to phonon excitations at low temperature. When the temperature is higher than 500 K, the volumetric coefficient is increased linearly by increasing temperature. Meanwhile, the heat capacities of titanium borides are obtained based on the knowledge of thermal expansion coefficient and the elasticity, the calculations are in good agreement with the experiments.

  3. Effect of solid fission products forming dissolved oxide(Nd) and metallic precipitate(Ru) on the thermophysical properties of MOX fuel

    International Nuclear Information System (INIS)

    Kim, Dong Joo

    2006-02-01

    This study experimentally investigated the effect of solid fission products on the thermophysical properties of the mixed oxide fuel and evaluated them on the basis of the analytical theory. Neodymium and ruthenium were selected for the experiments to represent the physical states of the solid fission product as a 'dissolved oxide' and 'metallic precipitate', respectively. The state of the additives, crystal structures, lattice parameters, and theoretical densities were investigated with X-ray diffraction (XRD). Thermal diffusivities and thermal expansion rates were measured with laser flash method and dilatometry, respectively. The thermal expansion data were then fitted to obtain an correlation equation of the density variation as a function of the temperature. The specific heat capacity values were determined using the Neumann-Kopp's rule. The thermal expansion of the 'Nd.added' sample linearly increased with the concentration of the neodymium, which is primarily due to the fact that the melting point of Nd 2 O 3 is lower than that of UO 2 . On the other hand, the thermal expansion of the 'Ru.added' sample hardly changed with increasing ruthenium content. Thermal conductivities of the simulated MOX fuel were determined on the basis of the thermal diffusivities, density variation, and specific heat values measured in this study. The effect of additives on the thermal conductivity of the samples was quantified in the form of the thermal resistance equation, the reciprocal of the phonon conduction equation, which was determined from measured data. For 'dissolved oxide' sample in the UO 2 matrix, the effect is mainly attributed to the increase of lattice point defects caused by U 4+ , Ce 4+ , Nd 3+ and O 2- ions, which play the role of phonon scattering centers, that is, mean free path of phonon scattering decreases with the point defects, thus increase the thermal resistance. Also, the mass difference between the host (U) and the substituted atom (Ce and/or Nd) can

  4. Use of a Novel Two Color PALM Method to Examine Structural Properties of Drp1 Helical Rings during Mammalian Mitochondrial Fission In Situ

    Science.gov (United States)

    Rosenbloom, Alyssa Blair

    In this thesis, we accomplish two goals: 1) we develop a novel two color photoactivatable light microscopy (PALM) method for imaging in mammalian cells and 2) we explore our original biological question and discern the structural properties of the Drp1 helical ring during fission. We established that mitochondrial membranes can be distinguished with the available photoactivatable fluorescent protein mEos2. However, we were not able to use any of the published photoactivatable and photoswitchable green fluorescent proteins, predominantly because of an inability to identify individual fluorescent events due to rapidity of the photoswitiching. Based on published crystal structures, we created novel Dronpa variants with increasing steric hindrance around the chromophore, likely partially inhibiting the isomerization. We replaced Val157 with isoleucine, leucine, or phenyalanine. DronpaV157F showed no fluorescence and was discarded. DronpaV157I and DronpaV157L showed photoswitchable green fluorescence, with individual fluorescent events that were more easily discerned. DronpaV157L in particular had bright fluorescent events that were well separated when imaged in mammalian cells at 20 Hz. We named this new variant rsKame. Using PALM we successfully imaged rsKame expressed and localized to the mammalian mitochondrial inner membrane. With the novel photoswitchable fluorescent protein, rsKame, available, we returned to the development of a novel two color PALM method. We chose PAmCherry1 as the partner for rsKame since PAmCherry1 has distinct and well separated excitation/emission spectra from rsKame and is not activated by low 405 nm laser power density. We first imaged rsKame with 405 nm activation at (0.61 mW/mm2) and 488 nm activation/excitation (5.87 W/mm 2) to completion. We then imaged PAmCherry1 with increasing 405 nm activation (0.6-6.0 W/mm2) and 561 nm excitation (22 W/mm 2). With the novel PALM imaging method, we labeled the inner and outer mitochondrial

  5. Rupture of the neck in nuclear fission

    International Nuclear Information System (INIS)

    Davies, K.T.R.; Managan, R.A.; Nix, J.R.; Sierk, A.J.

    1977-01-01

    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

  6. A new neutron counter for fission research

    Energy Technology Data Exchange (ETDEWEB)

    Laurent, B., E-mail: benoit.laurent@cea.fr [CEA, DAM, DIF, F-91297 Arpajon (France); Granier, T.; Bélier, G.; Chatillon, A.; Martin, J.-F.; Taieb, J. [CEA, DAM, DIF, F-91297 Arpajon (France); Hambsch, F.-J. [EC-JRC Institute for Reference Materials and Measurements (IRMM), Retieseweg, 2440 Geel (Belgium); Tovesson, F.; Laptev, A.B.; Haight, R.C.; Nelson, R.O.; O' Donnell, J.M. [Los Alamos Neutron Science Center, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)

    2014-05-01

    A new neutron counter for research experiments on nuclear fission has been developed. This instrument is designed for the detection of prompt fission neutrons within relatively high levels of gamma and neutron background. It is composed of a set of {sup 3}He proportional counters arranged within a block of polyethylene which serves as moderator. The detection properties have been studied by means of Monte Carlo simulations and experiments with radioactive sources. These properties are confirmed by an experiment on neutron-induced fission of {sup 238}U at the WNR facility of the Los Alamos Neutron Science Center during which the mean prompt fission neutron multiplicity, or ν{sup ¯} has been measured from 1 to 20 MeV of incident neutron energy.

  7. 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.

  8. First-principle calculations on the structural and electronic properties of hard C11N4

    International Nuclear Information System (INIS)

    Li, Dongxu; Shi, Jiancheng; Lai, Mengling; Li, Rongkai; Yu, Dongli

    2014-01-01

    A graphite-like C 11 N 4 model was built by stacking graphene and a C 3 N 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 11 N 4 is semiconducting and consists of polyhedral and hollow C–N cages. The Vickers hardness of diamond-like C 11 N 4 was calculated to be 58 GPa. The phase transformation from graphite-like to diamond-like C 11 N 4 is proposed to occur at approximately 27.2 GPa based on the pressure-dependent enthalpy

  9. Comparison of stress and total energy methods for calculation of elastic properties of semiconductors.

    Science.gov (United States)

    Caro, M A; Schulz, S; O'Reilly, E P

    2013-01-16

    We explore the calculation of the elastic properties of zinc-blende and wurtzite semiconductors using two different approaches: one based on stress and the other on total energy as a function of strain. The calculations are carried out within the framework of density functional theory in the local density approximation, with the plane wave-based package VASP. We use AlN as a test system, with some results also shown for selected other materials (C, Si, GaAs and GaN). Differences are found in convergence rate between the two methods, especially in low symmetry cases, where there is a much slower convergence for total energy calculations with respect to the number of plane waves and k points used. The stress method is observed to be more robust than the total energy method with respect to the residual error in the elastic constants calculated for different strain branches in the systems studied.

  10. Material synergism fusion-fission

    International Nuclear Information System (INIS)

    Sankara Rao, K.B.; Raj, B.; Cook, I.; Kohyama, A.; Dudarev, S.

    2007-01-01

    In fission and fusion reactors the common features such as operating temperatures and neutron exposures will have the greatest impact on materials performance and component lifetimes. Developing fast neutron irradiation resisting materials is a common issue for both fission and fusion reactors. The high neutron flux levels in both these systems lead to unique materials problems like void swelling, irradiation creep and helium embitterment. Both fission and fusion rely on ferritic-martensitic steels based on 9%Cr compositions for achieving the highest swelling resistance but their creep strength sharply decreases above ∝ 823K. The use of oxide dispersion strengthened (ODS) alloys is envisaged to increase the operating temperature of blanket systems in the fusion reactors and fuel clad tubes in fast breeder reactors. In view of high operating temperatures, cyclic and steady load conditions and the long service life, properties like creep, low cycle fatigue,fracture toughness and creepfatigue interaction are major considerations in the selection of structural materials and design of components for fission and fusion reactors. Currently, materials selection for fusion systems has to be based upon incomplete experimental database on mechanical properties. The usage of fairly well developed databases, in fission programmes on similar materials, is of great help in the initial design of fusion reactor components. Significant opportunities exist for sharing information on technology of irradiation testing, specimen miniaturization, advanced methods of property measurement, safe windows for metal forming, and development of common materials property data base system. Both fusion and fission programs are being directed to development of clean steels with very low trace and tramp elements, characterization of microstructure and phase stability under irradiation, assessment of irradiation creep and swelling behaviour, studies on compatibility with helium and developing

  11. Investigation of exotic fission modes

    International Nuclear Information System (INIS)

    Poenaru, D. N.; Gherghescu, R. A.; Greiner, W.; Nagame, Y.; Hamilton, J. H.; Ramayya, A. V.

    2002-01-01

    Fission approach to the cluster radioactivities and α-decay has been systematically developed during the last two decades. A more complex process, the ternary fission, was observed since 1946 both in neutron-induced and spontaneous fission. We obtained interesting results concerning the binary fission saddle-point reflection asymmetric nuclear shapes, and we can explain how a possible nuclear quasimolecular state is formed during the 10 Be accompanied cold fission of 252 Cf. The equilibrium nuclear shapes in fission theory are usually determined by minimizing the deformation energy for a given surface equation. We developed a method allowing to obtain a very general saddle-point shape as a solution of a differential equation without an a priori introduction of a shape parametrization. In the approach based on a liquid drop model (LDM), saddle-point shapes are always reflection symmetric: the deformation energy increases with the mass-asymmetry parameter η = (A 1 - A 2 )/(A 1 + A 2 ). By adding the shell corrections to the LDM deformation energy, we obtained minima at a finite mass asymmetry for parent nuclei 238 U, 232,228 Th in agreement with experiments. This correction was calculated phenomenologically. A technique based on the fragment identification by using triple γ coincidences in the large arrays of Ge-detectors, like GAMMASPHERE, was employed at Vanderbilt University to discover new characteristics of the fission process, and new decay modes. The possibility of a whole family of new decay modes, the multicluster accompanied fission, was envisaged. Besides the fission into two or three fragments, a heavy or superheavy nucleus spontaneously breaks into four, five or six nuclei of which two are asymmetric or symmetric heavy fragments and the others are light clusters, e.g. α-particles, 10 Be, 14 C, or combinations of them. Examples were presented for the two-, three- and four cluster accompanied cold fission of 252 Cf and 262 Rf, in which the emitted

  12. Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives.

    Science.gov (United States)

    Rokob, Tibor András; Srnec, Martin; Rulíšek, Lubomír

    2012-05-21

    In the last decade, we have witnessed substantial progress in the development of quantum chemical methodologies. Simultaneously, robust solvation models and various combined quantum and molecular mechanical (QM/MM) approaches have become an integral part of quantum chemical programs. Along with the steady growth of computer power and, more importantly, the dramatic increase of the computer performance to price ratio, this has led to a situation where computational chemistry, when exercised with the proper amount of diligence and expertise, reproduces, predicts, and complements the experimental data. In this perspective, we review some of the latest achievements in the field of theoretical (quantum) bioinorganic chemistry, concentrating mostly on accurate calculations of the spectroscopic and physico-chemical properties of open-shell bioinorganic systems by wave-function (ab initio) and DFT methods. In our opinion, the one-to-one mapping between the calculated properties and individual molecular structures represents a major advantage of quantum chemical modelling since this type of information is very difficult to obtain experimentally. Once (and only once) the physico-chemical, thermodynamic and spectroscopic properties of complex bioinorganic systems are quantitatively reproduced by theoretical calculations may we consider the outcome of theoretical modelling, such as reaction profiles and the various decompositions of the calculated parameters into individual spatial or physical contributions, to be reliable. In an ideal situation, agreement between theory and experiment may imply that the practical problem at hand, such as the reaction mechanism of the studied metalloprotein, can be considered as essentially solved.

  13. Electronic and optical properties of GaN under pressure: DFT calculations

    Science.gov (United States)

    Javaheri, Sahar; Boochani, Arash; Babaeipour, Manuchehr; Naderi, Sirvan

    2017-12-01

    Optical and electronic properties of ZB, RS and WZ structures of gallium nitride (GaN) are studied in equilibrium and under pressure using the first-principles calculation in the density functional theory (DFT) framework to obtain quantities like dielectric function, loss function, reflectance and absorption spectra, refractive index and their relation parameters. The electronic properties are studied using EV-GGA and GGA approximations and the results calculated by EV-GGA approximation were found to be much closer to the experimental results. The interband electron transitions are studied using the band structure and electron transition peaks in the imaginary part of the dielectric function; these transitions occur in three structures from N-2p orbital to Ga-4s and Ga-4p orbitals in the conduction band. Different optical properties of WZ structure were calculated in two polarization directions of (100) and (001) and the results were close to each other. Plasmon energy corresponding to the main peak of the energy-loss function in RS with the value of 26 eV was the highest one, which increased under pressure. In general, RS shows more different properties than WZ and ZB.

  14. Calculation of dynamic and electronic properties of perfect and defect crystals by semiempirical quantum mechanical methods

    International Nuclear Information System (INIS)

    Zunger, A.

    1975-07-01

    Semiempirical all-valence-electron LCAO methods, that were previously used to study the electronic structure of molecules are applied to three problems in solid state physics: the electronic band structure of covalent crystals, point defect problems in solids and lattice dynamical study of molecular crystals. Calculation methods for the electronic band structure of regular solids are introduced and problems regarding the computation of the density matrix in solids are discussed. Three models for treating the electronic eigenvalue problem in the solid, within the proposed calculation schemes, are discussed and the proposed models and calculation schemes are applied to the calculation of the electronic structure of several solids belonging to different crystal types. The calculation models also describe electronic properties of deep defects in covalent insulating crystals. The possible usefulness of the semieipirical LCAO methods in determining the first order intermolecular interaction potential in solids and an improved model for treating the lattice dynamics and related thermodynamical properties of molecular solids are presented. The improved lattice dynamical is used to compute phonon dispersion curves, phonon density of states, stable unit cell structure, lattice heat capacity and thermal crystal parameters, in α and γ-N 2 crystals, using the N 2 -N 2 intermolecular interaction potential that has been computed from the semiempirical LCAO methods. (B.G.)

  15. 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.

  16. Molecular dynamics calculations of the thermal expansion properties and melting points of Si and Ge

    International Nuclear Information System (INIS)

    Timon, V; Brand, S; Clark, S J; Abram, R A

    2006-01-01

    The thermal expansion properties and melting points of silicon and germanium are calculated using molecular dynamics simulations within the density functional theory framework. An isothermal-isobaric (NPT) ensemble is considered in a periodic system with a relatively small number of particles per unit cell to obtain the thermal expansion data over a range of temperatures, and it is found that the calculated thermal expansion coefficients and bond lengths agree well with experimental data. Also, the positions of discontinuities in the potential energy as a function of temperature are in good agreement with the experimental melting points

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

    Science.gov (United States)

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

    2018-05-01

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

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

    International Nuclear Information System (INIS)

    Narayan, A.P.; Rainwater, J.C.; Hanley, H.J.M.

    1995-01-01

    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

  19. Fission-product yields for thermal-neutron fission of curium-243

    International Nuclear Information System (INIS)

    Breederland, D.G.

    1982-01-01

    Cumulative fission yields for 25 gamma rays emitted during the decay of 23 fission products produced by thermal-neutron fission of 243 Cm have been determined. Using Ge(Li) spectroscopy, 33 successive pulse-height spectra of gamma rays emitted from a 77-ng sample of 243 Cm over a period of approximately two and one-half months were analyzed. Reduction of these spectra resulted in the identification and matching of gamma-ray energies and half-lives to specific radionuclides. Using these results, 23 cumulative fission-product yields were calculated. Only those radionuclides having half-lives between 6 hours and 65 days were observed. Prior to this experiment, no fission-product yields had been recorded for 243 Cm

  20. A compilation of structural property data for computer impact calculation (3/5)

    International Nuclear Information System (INIS)

    Ikushima, Takeshi

    1988-10-01

    The paper describes structural property data for computer impact calculations of nuclear fuel shipping casks. Four kinds of material data, mild steel, stainless steel, lead and wood are compiled. These materials are main structural elements of shipping casks. Structural data such as, the coefficient of thermal expansion, the modulus of longitudinal elasticity, the modulus of transverse elasticity, the Poisson's ratio and stress and strain relationships, have been tabulated against temperature or strain rate. This volume 3 involve structural property data of stainless steel. (author)

  1. A compilation of structural property data for computer impact calculation (2/5)

    International Nuclear Information System (INIS)

    Ikushima, Takeshi

    1988-10-01

    The paper describes structural property data for computer impact calculations of nuclear fuel shipping casks. Four kinds of material data, mild steel, stainless steel, lead and wood are compiled. These materials are main structural elements of shipping casks. Structural data such as, the coefficient of thermal expansion, the modulus of longitudinal elasticity, the modulus of transverse elasticity, the Poisson's ratio and stress and strain relationships, have been tabulated against temperature or strain rate. This volume 2 involve structural property data of mild steel. (author)

  2. Density functional theory and pseudopotentials: A panacea for calculating properties of materials

    International Nuclear Information System (INIS)

    Cohen, M.L.; Lawrence Berkeley Lab., CA

    1995-09-01

    Although the microscopic view of solids is still evolving, for a large class of materials one can construct a useful first-principles or ''Standard Model'' of solids which is sufficiently robust to explain and predict many physical properties. Both electronic and structural properties can be studied and the results of the first-principles calculations can be used to predict new materials, formulate empirical theories and simple formulae to compute material parameters, and explain trends. A discussion of the microscopic approach, applications, and empirical theories is given here, and some recent results on nanotubes, hard materials, and fullerenes are presented

  3. A compilation of structural property data for computer impact calculation (1/5)

    International Nuclear Information System (INIS)

    Ikushima, Takeshi; Nagata, Norio.

    1988-10-01

    The paper describes structural property data for computer impact calculations of nuclear fuel shipping casks. Four kinds of material data, mild steel, stainless steel, lead and wood are compiled. These materials are main structural elements of shipping casks. Structural data such as, the coefficient of thermal expansion, the modulus of longitudinal elasticity, the modulus of transverse elasticity, the Poisson's ratio and stress and strain relationships, have been tabulated against temperature or strain rate. This volume 1 involve structural property data and data processing computer program. (author)

  4. First Principles Calculations for X-ray Resonant Spectra and Elastic Properties

    International Nuclear Information System (INIS)

    Yongbin Lee

    2006-01-01

    In this thesis, we discuss applications of first principles methods to x-ray resonant spectra and elastic properties calculation. We start with brief reviews about theoretical background of first principles methods, such as density functional theory, local density approximation (LDA), LDA+U, and the linear augmented plane wave (LAPW) method to solve Kohn-Sham equations. After that we discuss x-ray resonant scattering (XRMS), x-ray magnetic circular dichroism (XMCD) and the branching problem in the heavy rare earths Ledges. In the last chapter we discuss the elastic properties of the second hardest material AlMgB 14

  5. Calculations on nonlinear optical properties for large systems the elongation method

    CERN Document Server

    Gu, Feng Long; Springborg, Michael; Kirtman, Bernard

    2014-01-01

    For design purposes one needs to relate the structure of proposed materials to their NLO (nonlinear optical) and other properties, which is a situation where theoretical approaches can be very helpful in providing suggestions for candidate systems that subsequently can be synthesized and studied experimentally. This brief describes the quantum-mechanical treatment of the response to one or more external oscillating electric fields for molecular and macroscopic, crystalline systems. To calculate NLO properties of large systems, a linear scaling generalized elongation method for the efficient and accurate calculation is introduced. The reader should be aware that this treatment is particularly feasible for complicated three-dimensional and/or delocalized systems that are intractable when applied to conventional or other linear scaling methods.

  6. Magnetic properties of vanadium doped CdTe: Ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Goumrhar, F. [Laboratory of Physics of High Energy, Modeling & Simulations (LPHE-MS), Faculty of Sciences, Mohammed V University of Rabat, Av. Ibn Batouta, B.P. 1014 Rabat (Morocco); Bahmad, L., E-mail: bahmad@fsr.ac.ma [Laboratory of Magnetism and High Energy Physics (LMPHE-URAC12), Faculty of Sciences, Mohammed V University of Rabat, Av. Ibn Batouta, B.P. 1014 Rabat (Morocco); Mounkachi, O. [Material and Nanomaterial Center, MAScIR Fondation, Rabat (Morocco); Benyoussef, A. [Laboratory of Magnetism and High Energy Physics (LMPHE-URAC12), Faculty of Sciences, Mohammed V University of Rabat, Av. Ibn Batouta, B.P. 1014 Rabat (Morocco); Material and Nanomaterial Center, MAScIR Fondation, Rabat (Morocco); Hassan II Academy of Sciences and Technology, Rabat (Morocco)

    2017-04-15

    In this paper, we are applying the ab initio calculations to study the magnetic properties of vanadium doped CdTe. This study is based on the Korringa–Kohn–Rostoker method (KKR) combined with the coherent potential approximation (CPA), within the local density approximation (LDA). This method is called KKR-CPA-LDA. We have calculated and plotted the density of states (DOS) in the energy diagram for different concentrations of dopants. We have also investigated the magnetic and half-metallic properties of this compound and shown the mechanism of exchange interaction. Moreover, we have estimated the Curie temperature T{sub c} for different concentrations. Finally, we have shown how the crystal field and the exchange splittings vary as a function of the concentrations.

  7. 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.

  8. Generalized Energy-Dependent Q Values for Fission

    Energy Technology Data Exchange (ETDEWEB)

    Vogt, R

    2010-03-31

    We extend Madland's parameterization of the energy release in fission to obtain the dependence of the fission Q value for major and minor actinides on the incident neutron energies in the range 0 {le} E{sub n} {le} 20 MeV. Our parameterization is based on the actinide evaluations recommended for the ENDF/B-VII.1 release. This paper describes the calculation of energydependent fission Q values based on the calculation of the prompt energy release in fission by Madland. This calculation was adopted for use in the LLNL ENDL database and then generalized to obtain the prompt fission energy release for all actinides. Here the calculation is further generalized to the total energy release in fission. There are several stages in a fission event, depending on the time scale. Neutrons and gammas may be emitted at any time during the fission event.While our discussion here is focussed on compound nucleus creation by an incident neutron, similar parameterizations could be obtained for incident gammas or spontaneous fission.

  9. A delayed neutron technique for measuring induced fission rates in fresh and burnt LWR fuel

    Energy Technology Data Exchange (ETDEWEB)

    Jordan, K.A., E-mail: kajordan@gmail.co [Paul Scherrer Institut, Laboratory for Reactor Physics and System Behaviour, 5232 Villigen (Switzerland); Perret, G. [Paul Scherrer Institut, Laboratory for Reactor Physics and System Behaviour, 5232 Villigen (Switzerland)

    2011-04-01

    The LIFE-PROTEUS program at the Paul Scherrer Institut is being undertaken to characterize the interfaces between burnt and fresh fuel assemblies in modern LWRs. Techniques are being developed to measure fission rates in burnt fuel following re-irradiation in the zero-power PROTEUS research reactor. One such technique utilizes the measurement of delayed neutrons. To demonstrate the feasibility of the delayed neutron technique, fresh and burnt UO{sub 2} fuel samples were irradiated in different positions in the PROTEUS reactor, and their neutron outputs were recorded shortly after irradiation. Fission rate ratios of the same sample irradiated in two different positions (inter-positional) and of two different samples irradiated in the same position (inter-sample) were derived from the measurements and compared with Monte Carlo predictions. Derivation of fission rate ratios from the delayed neutron measured signal requires correcting the signal for the delayed neutron source properties, the efficiency of the measurement setup, and the time dependency of the signal. In particular, delayed neutron source properties strongly depend on the fissile and fertile isotopes present in the irradiated sample and must be accounted for when deriving inter-sample fission rate ratios. Measured inter-positional fission rate ratios generally agree within 1{sigma} uncertainty (on the order of 1.0%) with the calculation predictions. For a particular irradiation position, however, a bias of about 2% is observed and is currently under investigation. Calculated and measured inter-sample fission rate ratios have C/E values deviating from unity by less than 1% and within 2{sigma} of the statistical uncertainties. Uncertainty arising from delayed neutron data is also assessed, and is found to give an additional 3% uncertainty factor. The measurement data indicate that uncertainty is overestimated.

  10. A new set of parameters for 5 Gaussian fission yields systematics

    International Nuclear Information System (INIS)

    Katakura, Jun-ichi

    2003-01-01

    A new set of parameters for 5 Gaussian-type fission yields systematics has been proposed for applying to high energy neutron or proton fission and to various kinds of fissioning systems including minor actinides. The mass yields calculated using the systematics were compared with various kinds of measured data including the fission with incident energy higher than 100 MeV and the fission of minor actinide nuclides. The comparisons showed rather good agreement between the calculated values and measured ones for various kinds of fissioning systems. (author)

  11. Relationship between atomically related core levels and ground state properties of solids: first-principles calculations

    Czech Academy of Sciences Publication Activity Database

    Vackář, Jiří; Šipr, Ondřej; Šimůnek, Antonín

    2008-01-01

    Roč. 77, č. 4 (2008), 045112/1-045112/6 ISSN 1098-0121 R&D Projects: GA AV ČR IAA100100514; GA AV ČR(CZ) IAA100100637 Institutional research plan: CEZ:AV0Z10100520; CEZ:AV0Z10100521 Keywords : core levels * ab-initio calculations * electronic states * ground state properties Subject RIV: BE - Theoretical Physics Impact factor: 3.322, year: 2008

  12. The elastic and thermodynamic properties of ZrMo2 from first principles calculations

    International Nuclear Information System (INIS)

    Liu, Xian-Kun; Zhou, Wei; Zheng, Zhou; Peng, Shu-Ming

    2014-01-01

    Highlights: • Elastic and thermodynamic properties of ZrMo 2 under high temperature and pressure are calculated by first principles. • Mechanical stability is testified from elastic constants at zero pressure. • Phonon scattering of ZrMo 2 under different temperature are obtained. - Abstract: The elastic and thermodynamic properties of ZrMo 2 under high temperature and pressure are investigated by first-principles calculations based on pseudopotential plane-wave density functional theory (DFT) within the generalized gradient approximation (GGA) and quasi-harmonic Debye model. The calculated lattice parameters are in good agreement with the available experimental data. The calculated elastic constants of ZrMo 2 increase monotonically with increasing pressure, and the relationship between the elastic constants and pressure show that ZrMo 2 satisfies the mechanical stability criteria under applied pressure (0–65 GPa). The related mechanical properties such as bulk modulus (B), shear modulus (G), Young’s modulus (E), and Poisson’s ratio (v) are also studied for polycrystalline of ZrMo 2 . The calculated B/G value shows that ZrMo 2 behaves in a ductile manner, and higher pressure can significantly improve the ductility of ZrMo 2 . The pressure and temperature dependencies of the relative volume, the bulk modulus, the elastic constants, the heat capacity and the thermal expansion coefficient, as well as the Grüneisen parameters are obtained and discussed by the quasi-harmonic Debye model in the ranges of 0–1800 K and 0–65 GPa

  13. Mass distributions in nucleon-induced fission at intermediate energies

    CERN Document Server

    Duijvestijn, M C; Hambsch, F J

    2001-01-01

    Temperature-dependent fission barriers and fission-fragment mass distributions are calculated in the framework of the multimodal random neck-rupture model (MM-RNRM). It is shown how the distinction between the different fission modes disappears at higher excitation energies, due to the melting of shell effects. The fission-fragment mass yield calculations are coupled to the nuclear reaction code ALICE-91, which takes into account the competition between the other reaction channels and fission. With the combination of the temperature-dependent MM-RNRM and ALICE-91 nucleon-induced fission is investigated at energies between 10 and 200 MeV for nuclei varying from Au to Am. (72 refs).

  14. Modelisation of the fission cross section

    International Nuclear Information System (INIS)

    Morariu, Claudia

    2013-03-01

    The neutron cross sections of four nuclear systems (n+ 235 U, n+ 233 U, n+ 241 Am and n+ 237 Np) are studied in the present document. The target nuclei of the first case, like 235 U and 239 Pu, have a large fission cross section after the absorption of thermal neutrons. These nuclei are called 'fissile' nuclei. The other type of nuclei, like 237 Np and 241 Am, fission mostly with fast neutrons, which exceed the fission threshold energy. These types of nuclei are called 'fertile'. The compound nuclei of the fertile nuclei have a binding energy higher than the fission barrier, while for the fissile nuclei the binding energy is lower than the fission barrier. In this work, the neutron induced cross sections for both types of nuclei are evaluated in the fast energy range. The total, reaction and shape-elastic cross sections are calculated by the coupled channel method of the optical model code ECIS, while the compound nucleus mechanism are treated by the statistical models implemented in the codes STATIS, GNASH and TALYS. The STATIS code includes a refined model of the fission process. Results from the theoretical calculations are compared with data retrieved from the experimental data base EXFOR. (author) [fr

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

    International Nuclear Information System (INIS)

    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 CuCrO 2 . Intrinsic defects, some typical acceptor-type, 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, V Cu , O i , and O Cu are the relevant intrinsic defects in CuCrO 2 ; among these intrinsic defects, V Cu is the most efficient acceptor in CuCrO 2 . It is found that all the donor-type extrinsic defects have difficulty in inducing n-conductivity in CuCrO 2 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 CuCrO 2 . Our calculation results are expected to be a guide for preparing promising n-type and p-type materials in CuCrO 2 . (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  16. Calculations of energy levels and electromagnetic properties for tellurium pair isotopes, by unified method

    International Nuclear Information System (INIS)

    Teixeira, R.R.P.

    1988-01-01

    Calculations with the Unified Model (vibrator coupled to two particles), of the energy levels and the eletromagnetic properties have been performed and compared with the twelve pair isotopes from tellurium with A between 112 and 134. The results were analysed using as particles interaction: pairing and SDI (Surface Delta Interaction). The SDI and 3 fonons collective states were used in the fittings, and a syntematic comparison between the theoretical and experimental results was made. The dependence of the results with the model parameters was determined, through large variation sof them. Calculations using 4 fonons have been made, and the importance of the introduced variations in the results was discussed. Calculations have been made in the VAX Computer of the Pelletron at IFUSP. (author) [pt

  17. Optical properties of Nb and Mo calculated from augmented-plane-wave band structures

    International Nuclear Information System (INIS)

    Pickett, W.E.; Allen, P.B.

    1975-01-01

    Nonrelativistic band calculations of Mattheiss for Nb and Petroff and Viswanathan for Mo are used to calculate the imaginary part epsilon 2 of the dielectric function for these metals. The structure resulting from interband transitions in the frequency range 0.1--0.5 Ry is found to give fairly good agreement with experiment. The calculation indicates that structure in epsilon 2 can arise from transitions away from symmetry points and lines in the Brillouin zone. The difficulty in distinguishing between the direct and indirect transition models for epsilon 2 is shown to arise from a lack of strong optical critical points. Predictions of the rigid-band model for the optical properties of Nb-Mo alloys are presented

  18. State-selective multireference coupled-cluster theory: In pursuit of property calculation

    International Nuclear Information System (INIS)

    Ghose, K.B.; Piecuch, P.; Pal, S.; Adamowicz, L.

    1996-01-01

    In this work, we examine the efficiency of the recently developed [P. Piecuch et al., J. Chem. Phys. 99, 6732 (1993)] state-selective (SS) multi-reference (MR) coupled-cluster (CC) method for calculation of molecular properties. In our earlier papers, we demonstrated that the SSMRCC method with inclusion of single, double, and internal and semi-internal triple excitations [SSCCSD(T) approach] is capable of providing an accurate description of the ground-state potential energy surfaces. In this paper, we present the dipole moment and polarizability values of the HF molecule at equilibrium and stretched geometries calculated using finite field technique and SSCCSD(T) ansatz. The calculations use double zeta quality basis sets with and without polarization functions. Molecular orbital basis sets include both relaxed and nonrelaxed orbitals. copyright 1996 American Institute of Physics

  19. Deformation properties of even-even Os, Pt, Hg nuclei and spectroscopic properties of odd Re, Os, Ir, Pt, Au, Hg nuclei from self-consistent calculations

    CERN Document Server

    Desthuilliers-Porquet, M G; Quentin, P; Sauvage-Letessier, J

    1981-01-01

    Static properties of even-even Os, Pt, Hg nuclei have been obtained from HF+BCS calculations. Single-particle wave functions which come from these self-consistent calculations have been used to calculate some spectroscopic properties of odd Re, Os, Ir, Pt, Au, and Hg nuclei, within the rotor-quasiparticle coupling model. The authors' calculations are able to give a good description of most of available experimental data. (12 refs).

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

    International Nuclear Information System (INIS)

    Schmidt, Karl-Heinz; Jurado, Beatriz; Amouroux, Charlotte

    2014-06-01

    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. Radiation shielding for fission reactors

    Energy Technology Data Exchange (ETDEWEB)

    Oka, Yoshiaki [Tokyo Univ., Nuclear Engineering Research Laboratory, Tokyo (Japan)

    2000-03-01

    Radiation shielding aspects relating fission reactors have been reviewed. Domestic activities in the past five years have been mainly described concerning nuclear data, calculation methods, shielding and skyshine experiments, Advanced Boiling Water Reactor (ABWR), Advanced Pressurized Water Reactor (APWR), High Temperature Engineering Test Reactor (HTTR), Experimental and Prototype Fast Reactors (JOYO, MONJU), Demonstration FBR, core shroud replacement of BWR, and spent fuel transportation cask and vessel. These studies have valuable information in safety and cost reduction issues of fission reactor design for not only existing reactors but also new reactor concepts in the next century. It has been concluded that we should maintain existing shielding technologies and improve these data and methods for coming generations in the next millennium. (author)

  2. Nuclear Dissipation from Fission Time

    International Nuclear Information System (INIS)

    Gontchar, I.; Morjean, M.; Basnary, S.

    2000-01-01

    Fission times, pre-scission neutron multiplicities and GDR pre-scission γ-ray multiplicities measured for uranium or thorium nuclei formed with temperatures T ∼ 1.8 MeV have been compared with calculations performed with CDSM2, a two-dimensional dynamical model combined with a statistical one. Among the three experimental approaches considered, fission times give access to the most precise pieces of information on nuclear dissipation at high excitation energy. For the temperature range under consideration, an agreement between the model and data is achieved if one-body dissipation is used with a strength factor k red ∼ 0.45 ± 0.10 applied to the wall term for the mononuclear configuration. (authors)

  3. Theoretical models of neutron emission in fission

    International Nuclear Information System (INIS)

    Madland, D.G.

    1992-01-01

    A brief survey of theoretical representations of two of the observables in neutron emission in fission is given, namely, the prompt fission neutron spectrum N(E) and the average prompt neutron multiplicity bar v p . Early representations of the two observables are presented and their deficiencies are discussed. This is followed by summaries and examples of recent theoretical models for the calculation of these quantities. Emphasis is placed upon the predictability and accuracy of the new models. In particular, the dependencies of N(E) and bar v p upon the fissioning nucleus and its excitation energy are treated. Recent work in the calculation of the prompt fission neutron spectrum matrix N(E,E n ), where E n is the energy of the neutron inducing fission, is then discussed. Concluding remarks address the current status of our ability to calculate these observables with confidence, the direction of future theoretical efforts, and limititations to current and future calculations. Finally, recommendations are presented as to which model should be used currently and which model should be pursued in future efforts

  4. 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.

  5. Recent progress in the study of fission reaction

    International Nuclear Information System (INIS)

    Blons, J.; Paya, D.; Signarbieux, C.

    1977-01-01

    The different steps of the fission phenomenon are briefly recalled before a more detailed study of the static aspect of the fission barrier crossing. The experiments performed at Saclay during the last few years seem to confirm the calculations according to which a triple humped fission barrier is expected for the thorium isotopes. The last part deals with some dynamical aspects of the process. Recent results are presented which tend to prove that the nuclear viscosity decreases when the excitation energy increases [fr

  6. Decay and fission of the oriented nuclei

    CERN Document Server

    Kadmenskij, S G

    2002-01-01

    The fragment angular distributions for binary decay of oriented spherical and deformed nuclei with taking into account the correct transformational properties of wave functions under time inversion have been investigated. It has been shown that for description of fragment angular distributions the adiabatic approximation for collective rotational nuclear degrees of freedom is not correct. It has been demonstrated that this approximation is valid for description of spontaneous and induced low-energy nuclear fission. The dependence of partial fission widths on the orientation of the internal axes spins, projections of spins, and relative angular moments of fission fragments has been analyzed. It has been shown that the adiabatic approximation results in coherent interference of wave functions of fragments relative movement. This interference forms fragments the universal angular distributions of fission fragments for oriented nuclei. For these distributions the deviations from A. Bohr's formula have been invest...

  7. Bimodality in macroscopic dynamics of nuclear fission

    International Nuclear Information System (INIS)

    Bastrukov, S.I.; Salamatin, V.S.; Strteltsova, O.I.; Molodtsova, I.V.; Podgainy, D.V.; )

    2000-01-01

    The elastodynamic collective model of nuclear fission is outlined whose underlying idea is that the stiff structure of nuclear shells imparts to nucleus properties typical of a small piece of an elastic solid. Emphasis is placed on the macroscopic dynamics of nuclear deformations resulting in fission by two energetically different modes. The low-energy S-mode is the fission due to disruption of elongated quadrupole spheroidal shape. The characteristic features of the high-energy T-mode of division by means of torsional shear deformations is the compact scission configuration. Analytic and numerical estimates for the macroscopic fission-barrier heights are presented, followed by discussion of fingerprints of the above dynamical bimodality in the available data [ru

  8. 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...

  9. Ternary fission induced by polarized neutrons

    Directory of Open Access Journals (Sweden)

    Gönnenwein Friedrich

    2013-12-01

    Full Text Available Ternary fission of (e,e U- and Pu- isotopes induced by cold polarized neutrons discloses some new facets of the process. In the so-called ROT effect shifts in the angular distributions of ternary particles relative to the fission fragments show up. In the so-called TRI effect an asymmetry in the emission of ternary particles relative to a plane formed by the fragment momentum and the spin of the neutron appear. The two effects are shown to be linked to the components of angular momentum perpendicular and parallel to the fission axis at the saddle point of fission. Based on theoretical models the spectroscopic properties of the collective transitional states at the saddle point are inferred from experiment.

  10. Fission cross section and fission fragment angular distribution for oriented nucleus fission by intermediate energy neutrons (epsilon < or approximately 1 Mev)

    International Nuclear Information System (INIS)

    Barabanov, A.L.; Grechukhin, D.P.

    1985-01-01

    General analysis is conducted, and formulae for fission cross section and angular distribution of fission fragments of oriented nuclei by fast neutrons are presented. Geometrical coefficients making up the formulae permitting to carry out calculations for target nuclei with spins I=3/2, 5/2, 7/2 at interaction energies epsilon < or approximately 1 MeV are tabulated. Results of demonstrative calculation of fission fragment angular distribution of oriented sup(235)U nuclei by 0.1 <= epsilon <= 1.0 MeV neutrons reveal that angular distribution weakly depends on the set of permeability factors of neutron waves applied in the calculations

  11. Differential and integral characteristics of prompt fission neutrons in the statistical theory

    International Nuclear Information System (INIS)

    Gerasimenko, B.F.; Rubchenya, V.A.

    1989-01-01

    Hauser-Feshbach statistical theory is the most consistent approach to the calculation of both spectra and prompt fission neutrons characteristics. On the basis of this approach a statistical model for calculation of differential prompt fission neutrons characteristics of low energy fission has been proposed and improved in order to take into account the anisotropy effects arising at prompt fission neutrons emission from fragments. 37 refs, 6 figs

  12. The nuclear fission

    International Nuclear Information System (INIS)

    Fiorentino, J.

    1983-01-01

    The nuclear fission process considering initially the formation of compound nucleus and finishing with radioactive decay of fission products is studied. The process is divided in three parts which consist of the events associated to the nucleus of intermediate transitional state, the scission configuration, and the phenomenum of post scission. (M.C.K.) [pt

  13. Fission gas detection system

    International Nuclear Information System (INIS)

    Colburn, R.P.

    1984-01-01

    A device for collecting fission gas released by failed fuel rods which device uses a filter adapted to pass coolant but to block passage of fission gas bubbles due to the surface tension of the bubbles. The coolant may be liquid metal. (author)

  14. Muon-induced fission

    International Nuclear Information System (INIS)

    Polikanov, S.

    1980-01-01

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

  15. High-throughput density functional calculations to optimize properties and interfacial chemistry of piezoelectric materials

    Science.gov (United States)

    Barr, Jordan A.; Lin, Fang-Yin; Ashton, Michael; Hennig, Richard G.; Sinnott, Susan B.

    2018-02-01

    High-throughput density functional theory calculations are conducted to search through 1572 A B O3 compounds to find a potential replacement material for lead zirconate titanate (PZT) that exhibits the same excellent piezoelectric properties as PZT and lacks both its use of the toxic element lead (Pb) and the formation of secondary alloy phases with platinum (Pt) electrodes. The first screening criterion employed a search through the Materials Project database to find A -B combinations that do not form ternary compounds with Pt. The second screening criterion aimed to eliminate potential candidates through first-principles calculations of their electronic structure, in which compounds with a band gap of 0.25 eV or higher were retained. Third, thermodynamic stability calculations were used to compare the candidates in a Pt environment to compounds already calculated to be stable within the Materials Project. Formation energies below or equal to 100 meV/atom were considered to be thermodynamically stable. The fourth screening criterion employed lattice misfit to identify those candidate perovskites that have low misfit with the Pt electrode and high misfit of potential secondary phases that can be formed when Pt alloys with the different A and B components. To aid in the final analysis, dynamic stability calculations were used to determine those perovskites that have dynamic instabilities that favor the ferroelectric distortion. Analysis of the data finds three perovskites warranting further investigation: CsNb O3 , RbNb O3 , and CsTa O3 .

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

    International Nuclear Information System (INIS)

    Ruben, A.; Maerten, H.; Seeliger, D.

    1990-01-01

    A complex statistical theory of fission neutron emission combined with a phenomenological fission model has been used to calculate fission neutron data for 238 U. 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

  17. Mechanical, electronic, and optical properties of β-B{sub 6}O. First-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Ruike; Ma, Shaowei; Wei, Qun [Xidian Univ., Shaanxi (China). School of Physics and Optoelectronic Engineering; Du, Zheng [National Supercomputing Center in Shenzhen, Shenzhen (China)

    2017-07-01

    The mechanical, electronic, and optical properties of β-B{sub 6}O are calculated by first-principles. The structural optimization and all properties are calculated by the method of generalized gradient approximation - Perdew, Burke and Ernzerhof (PBE). The hardness of β-B{sub 6}O is 39 GPa under a pressure of 0 GPa, which indicates that it belongs to a hard material. The band gap is indirect with a value of 1.836 eV, showing that β-B{sub 6}O is a semiconductor. The research of the electron localization function shows that the bonds of β-B{sub 6}O are covalent bonds, which can increase the stability of the compound. The phonon dispersion curves present the dynamical stability of β-B{sub 6}O under pressures of 0 and 50 GPa. The optical properties of β-B{sub 6}O are also calculated. In the energy range from 0 to 18 eV, β-B{sub 6}O presents high reflectivity; it has a strong absorption in the energy range from 3 to 18 eV. The refractive index results show that light propagates through the β-B{sub 6}O in a difficult manner in the energy range from 6.9 to 16.5 eV. In addition, the energy of the plasma frequency for β-B{sub 6}O is 16.6 eV and the peak value of the loss function is 13.6. These properties provide the basis for the development and application of β-B{sub 6}O.

  18. What happens to the fission process above the 2nd- and 3rd-chance fission thresholds

    International Nuclear Information System (INIS)

    Stewart, L.; Howerton, R.J.

    1976-01-01

    Although the multiple fission process is important at high neutron energies, most of the evaluations available today do not include these individual fission cross sections or their associated fission spectra. The representations used in the Los Alamos and Livermore libraries are described and calculations compared with 14-MeV integral experiments available on 235 U, 238 U, and 239 Pu. Further work is needed to clearly delineate the specific problems in order to propose unique solutions

  19. Study of hypernuclei fission

    International Nuclear Information System (INIS)

    Malek, F.

    1990-01-01

    This work is about PS177 experience made on LEAR machine at CERN in 1988. The annihilation reaction of anti protons on a target of Bismuth or Uranium is studied. Lambda particles are produced by this reaction, in the nucleus in 2% of cases 7.1 10 -3 hypernuclei by stopped antiproton in the target are produced. The prompt hypernucleus fission probability of uranium is 75% and that of Bismuth 10%. The mass distribution of fission fragments is symmetrical ((≡ the excitation energy of the nucleus is very high). If the nucleus hasn't fissioned, the non-mesonic lambda decay, gives it an energy of 100 MeV, what allows to fission later. This fission is delayed because the hypernucleus lifetime is 1.3 +0.25 -0.21 10 -10 sec for Bismuth [fr

  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. The nuclear fission process

    International Nuclear Information System (INIS)

    Wagemans, C.

    1991-01-01

    Fifty years after its discovery, the nuclear fission phenomenon is of recurring interest. When its fundamental physics aspects are considered, fission is viewed in a very positive way, which is reflected in the great interest generated by the meetings and large conferences organized for the 50th anniversary of its discovery. From a purely scientific and practical point of view, a new book devoted to the (low energy) nuclear fission phenomenon was highly desirable considering the tremendous amount of new results obtained since the publication of the book Nuclear Fission by Vandenbosch and Huizenga in 1973 (Academic Press). These new results could be obtained thanks to the growth of technology, which enabled the construction of powerful new neutron sources, particle and heavy ion accelerators, and very performant data-acquisition and computer systems. The re-invention of the ionization chamber, the development of large fission fragment spectrometers and sophisticated multiparameter devices, and the production of exotic isotopes also contributed significantly to an improved understanding of nuclear fission. This book is written at a level to introduce graduate students to the exciting subject of nuclear fission. The very complete list of references following each chapter also makes the book very useful for scientists, especially nuclear physicists. The book has 12 chapters covering the fission barrier and the various processes leading to fission as well as the characteristics of the various fission reaction products. In order to guarantee adequate treatment of the very specialized research fields covered, several distinguished scientists actively involved in some of these fields were invited to contribute their expertise as authors or co-authors of the different chapters

  2. Determination of the fission products yields, lanthanide and yttrium, in the fission of 238U with neutrons of fission spectra

    International Nuclear Information System (INIS)

    Nicoli, I.G.

    1981-06-01

    A radiochemical investigation is performed to measure the cumulative fission product yields of several lantanides and yttrium nuclides in the 238 U by fission neutron spectra. Natural and depleted uranium are irradiated under the same experimental conditions in order to find a way to subtract the contribution of the 235 U fission. 235 U percentage in the natural uranium was 3.5 times higher than in the depleted uranium. Uranium oxides samples are irradiated inside the core of the Argonaut Reactor, at the Instituto de Engenharia Nuclear, and the lantanides and yttrium are chemically separated. The fission products gamma activities were detected, counted and analysed in a system constituted by a high resolution Ge(Li) detector, 4096 multichannel analyser and a PDP-11 computer. Cumulative yields for fission products with half-lives between 1 to 33 hours are measured: 93 Y, 141 La, 142 La, 143 Ce and 149 Nd. The chain total yields are calculated. The cumulative fission yields measured for 93 Y, 141 La, 142 La, 143 Ce and 149 Nd are 4,49%, 4,54%, 4,95%, 4,16% and 1,37% respectively and they are in good agreement with the values found in the literature. (Author) [pt

  3. Structural, electronic and elastic properties of potassium hexatitanate crystal from first-principles calculations

    International Nuclear Information System (INIS)

    Hua Manyu; Li Yimin; Long Chunguang; Li Xia

    2012-01-01

    The structural, electronic and elastic properties of potassium hexatitanate (K 2 Ti 6 O 13 ) whisker were investigated using first-principles calculations. The calculated cell parameters of K 2 Ti 6 O 13 including lattice constants and atomic positions are in good agreement with the experimental data. The obtained formation enthalpy (-61.1535 eV/atom) and cohesive energy (-137.4502 eV/atom) are both negative, showing its high structural stability. Further analysis of the electronic structures shows that the potassium hexatitanate is a wide-band semiconductor. Within K 2 Ti 6 O 13 crystal, the Ti---O bonding interactions are stronger than that of K---O, while no apparent K---Ti bonding interactions can be observed. The structural stability of K 2 Ti 6 O 13 was closely associated with the covalent bond interactions between Ti (d) and O (p) orbits. Further calculations on elastic properties show that K 2 Ti 6 O 13 is a high stiffness and brittle material with small anisotropy in shear and compression.

  4. First principles calculation of thermodynamic properties of NaAlSi ternary

    International Nuclear Information System (INIS)

    Qin Jining; Lu Weijie; Zhang Di; Fan Tongxiang

    2012-01-01

    PbFCl-type NaAlSi ternary is a corrosion compound found in aluminum, which is used as a sealing material in sodium sulfur battery. To understand and control the corrosion process, it is important to predict its quantitative properties. In this study, a first-principles calculation has been carried out to calculate its equilibrium lattice parameters, bulk modulus and pressure derivative of bulk modulus by both all-electron full-potential linear augmented plane wave scheme and pseudopotential plane wave scheme within the generalized gradient approximation. The theoretical results show good agreement with the available experimental data. The thermodynamic properties, including the specific heat capacity and entropy with pressure up to 9 GPa, have been investigated for the first time by coupling of density functional perturbation theory and quasiharmonic approximation. The volume and linear thermal expansion coefficients were estimated and the results show that the linear thermal expansion on c-axis is nearly twice as large as that on a-axis within the calculated temperature.

  5. First-principles calculation on electronic properties of zinc oxide by zinc–air system

    Directory of Open Access Journals (Sweden)

    Ahmad Azmin Mohamad

    2017-07-01

    Full Text Available First-principles calculations are performed to study the electronic properties of zinc oxide (ZnO formed on an anode after discharging a Zn–air system. Prior to calculation, the ZnO is characterised by X-ray diffraction using Rietveld refinement. Diffracted patterns proved the formation of single phase ZnO, while Rietveld analysis shows that the ZnO has a hexagonal wurtzite structure with lattice parameters, a = 3.244 and c = 5.199 Å. Geometry optimisation of the hexagonal wurtzite structure of the ZnO is performed using various exchange–correlation energy functionals. The local density approximation functional method is used to explain the structure, electronic band structure and density of state properties of hexagonal ZnO. The calculated energy band gap was 0.75 eV while the density of states reveals that the O 2p (the top valence band and Zn 4s (the bottom conduction band states domination.

  6. Molecular dynamics calculation of thermophysical properties for a highly reactive liquid.

    Science.gov (United States)

    Wang, H P; Luo, B C; Wei, B

    2008-10-01

    In order to further understand the physical characteristics of liquid silicon, the thermophysical properties are required over a broad temperature range. However, its high reactivity brings about great difficulties in the experimental measurement. Here we report the thermophysical properties by molecular dynamics calculation, including density, specific heat, diffusion coefficient, and surface tension. The calculation is performed with a system consisting of 64,000 atoms, and employing the Stillinger-Weber (SW) potential model and the modified embedded atom method (MEAM) potential model. The results show that the density increases as a quadratic function of undercooling, and the value calculated by SW potential model is only 2-4 % smaller than the reported experimental data. The specific heat is obtained to be 30.95 J mol;{-1}K;{-1} by SW potential model and 32.50 J mol;{-1}K;{-1} by MEAM potential model, both of which are constants in the corresponding ranges of temperature. The self-diffusion coefficient is exponentially dependent on the temperature and consistent with the Arrhenius equation. The surface tension increases linearly with the rise of undercooling and agrees well with the reported experimental results. This work provides reasonable data in much wider temperature range, especially for the undercooled metastable state.

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

    International Nuclear Information System (INIS)

    2009-01-01

    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

  8. Fission products in glasses. Pt. 2

    International Nuclear Information System (INIS)

    De, A.K.; Luckscheiter, B.; Malow, G.; Schiewer, E.

    1977-09-01

    Glass ceramics of different composition with high leach and impact resistance can be produced for fission product solidification. In contrast to commercial glass products, they consist of a number of crystalline phases and a residual glass phase. The major crystalline phase allows a classification into celsian, diopside, encryptite, and perovskite ceramics. They all are of special importance as host phases for long-lived fission products. The paper reports on relations between product composition and melting properties, viscosity, crystallization properties, and fixation capability for fission products. Further investigations deal with dimensional stability, impact resistance, thermal expansion, and thermal conductivity. The properties of the ceramics are compared with those of the basic products. The problems still to be solved with regard to further improvement and application of these products are discussed. (RB) [de

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

    International Nuclear Information System (INIS)

    Moeller, P.; Nix, J.R.; Swiatecki, W.J.

    1992-01-01

    Experimental results on the fission properties of nuclei close to 264 Fm show sudden and large changes with a change of only one or two neutrons or protons. The nucleus 258 Fm, 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 256 Fm 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 132 Sn. 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 264 Fm

  10. Structural, electronic, and thermodynamic properties of curium dioxide: Density functional theory calculations

    Science.gov (United States)

    Hou, Ling; Li, Wei-Dong; Wang, Fangwei; Eriksson, Olle; Wang, Bao-Tian

    2017-12-01

    We present a systematic investigation of the structural, magnetic, electronic, mechanical, and thermodynamic properties of CmO2 with the local density approximation (LDA)+U and the generalized gradient approximation (GGA)+U approaches. The strong Coulomb repulsion and the spin-orbit coupling (SOC) effects on the lattice structures, electronic density of states, and band gaps are carefully studied, and compared with other A O2 (A =U , Np, Pu, and Am). The ferromagnetic configuration with half-metallic character is predicted to be energetically stable while a charge-transfer semiconductor is predicted for the antiferromagnetic configuration. The elastic constants and phonon spectra show that the fluorite structure is mechanically and dynamically stable. Based on the first-principles phonon density of states, the lattice vibrational energy is calculated using the quasiharmonic approximation. Then, the Gibbs free energy, thermal expansion coefficient, specific heat, and entropy are obtained and compared with experimental data. The mode Grüneisen parameters are presented to analyze the anharmonic properties. The Slack relation is applied to obtain the lattice thermal conductivity in temperature range of 300-1600 K. The phonon group velocities are also calculated to investigate the heat transfer. For all these properties, if available, we compare the results of CmO2 with other A O2 .

  11. 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.

  12. 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)

  13. Theory of neutron emission in fission

    International Nuclear Information System (INIS)

    Madland, D.G.

    1998-01-01

    A survey of theoretical representations of two of the observables in neutron emission in fission is given, namely, the prompt fission neutron spectrum N(E) and the average prompt neutron multiplicity bar ν p . Early representations of the two observables are presented and their deficiencies are discussed. This is followed by summaries and some examples of recent theoretical models for the calculation of these quantities. Emphasis is placed upon the predictability and accuracy of the recent models. In particular, the dependencies of N(E) and bar ν p upon the fissioning nucleus and its excitation energy are treated in detail for the Los Alamos model. Recent work in the calculation of the prompt fission neutron spectrum matrix N(E, E n ), where E n is the energy of the neutron inducing fission, is then discussed. Concluding remarks address the current status of the ability to calculate these observables with confidence, the direction of future theoretical efforts, and limitations to current (and future) approaches. This paper is an extension of a similar paper presented at the International Centre for Theoretical Physics in 1996

  14. Calculations of thermodynamic properties of PuO{sub 2} by the first-principles and lattice vibration

    Energy Technology Data Exchange (ETDEWEB)

    Minamoto, Satoshi [Energy and Industrial Systems Department, ITOCHU Techno-Solutions Corporation, Kasumigaseki 3-chome, Chiyoda-ku, Tokyo 100-6080 (Japan)], E-mail: satoshi.minamoto@ctc-g.co.jp; Kato, Masato [Japan Atomic Energy Agency, 4-33 Muramatsu, Tokai-mura, Naka-gun, Ibaraki 319-1194 (Japan); Konashi, Kenji [Institute for Materials Research, Tohoku University, 2145-2 Narita-chou, Oarai-chou, Ibaraki 311-1313 (Japan); Kawazoe, Yoshiyuki [Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577 (Japan)

    2009-03-15

    Plutonium dioxide (PuO{sub 2}) is a key compound of mixed oxide fuel (MOX fuel). To predict the thermal properties of PuO{sub 2} at high temperature, it is important to understand the properties of MOX fuel. In this study, thermodynamic properties of PuO{sub 2} were evaluated by coupling of first-principles and lattice dynamics calculation. Cohesive energy was estimated from first-principles calculations, and the contribution of lattice vibration to total energy was evaluated by phonon calculations. Thermodynamic properties such as volume thermal expansion, bulk modulus and specific heat of PuO{sub 2} were investigated up to 1500 K.

  15. Calculations of thermodynamic properties of PuO2 by the first-principles and lattice vibration

    International Nuclear Information System (INIS)

    Minamoto, Satoshi; Kato, Masato; Konashi, Kenji; Kawazoe, Yoshiyuki

    2009-01-01

    Plutonium dioxide (PuO 2 ) is a key compound of mixed oxide fuel (MOX fuel). To predict the thermal properties of PuO 2 at high temperature, it is important to understand the properties of MOX fuel. In this study, thermodynamic properties of PuO 2 were evaluated by coupling of first-principles and lattice dynamics calculation. Cohesive energy was estimated from first-principles calculations, and the contribution of lattice vibration to total energy was evaluated by phonon calculations. Thermodynamic properties such as volume thermal expansion, bulk modulus and specific heat of PuO 2 were investigated up to 1500 K

  16. Mechanical, electronic, and thermodynamic properties of zirconium carbide from first-principles calculations

    Science.gov (United States)

    Yang, Xiao-Yong; Lu, Yong; Zheng, Fa-Wei; Zhang, Ping

    2015-11-01

    Mechanical, electronic, and thermodynamic properties of zirconium carbide have been systematically studied using the ab initio calculations. The calculated equilibrium lattice parameter, bulk modulus, and elastic constants are all well consistent with the experimental data. The electronic band structure indicates that the mixture of C 2p and Zr 4d and 4p orbitals around the Fermi level makes a large covalent contribution to the chemical bonds between the C and Zr atoms. The Bader charge analysis suggests that there are about 1.71 electrons transferred from each Zr atom to its nearest C atom. Therefore, the Zr-C bond displays a mixed ionic/covalent character. The calculated phonon dispersions of ZrC are stable, coinciding with the experimental measurement. A drastic expansion in the volume of ZrC is seen with increasing temperature, while the bulk modulus decreases linearly. Based on the calculated phonon dispersion curves and within the quasi-harmonic approximation, the temperature dependence of the heat capacities is obtained, which gives a good description compared with the available experimental data. Project supported by the National Natural Science Foundation of China (Grant No. 51071032).

  17. The first-principles calculations for the elastic properties of Zr2Al under compression

    International Nuclear Information System (INIS)

    Yuan Xiaoli; Wei Dongqing; Chen Xiangrong; Zhang Qingming; Gong Zizheng

    2011-01-01

    Graphical abstract: The calculated elastic constants C ij as a function of pressure P. Display Omitted Research highlights: → It is found that the five independent elastic constants increase monotonically with pressure. C 11 and C 33 vary rapidly as pressure increases, C 13 and C 12 becomes moderate. However, C 44 increases comparatively slowly with pressure. Figure shows excellent satisfaction of the calculated elastic constants of Zr 2 Al to these equations and hence in our calculation, the Zr 2 Al is mechanically stable at pressure up to 100 GPa. - Abstract: The first-principles calculations were applied to investigate the structural, elastic constants of Zr 2 Al alloy with increasing pressure. These properties are based on the plane wave pseudopotential density functional theory (DFT) method within the generalized gradient approximation (GGA) for exchange and correlation. The result of the heat of formation of Zr 2 Al crystal investigated is in excellent consistent with results from other study. The anisotropy, the shear modulus, and Young's modulus for the ideal polycrystalline Zr 2 Al are also studied. It is found that (higher) pressure can significantly improve the ductility of Zr 2 Al. Moreover, the elastic constants of Zr 2 Al increase monotonically and the anisotropies decrease with the increasing pressure. Finally, it is observed that Zr d electrons are mainly contributed to the density of states at the Fermi level.

  18. Structural and electronic properties of LaPd2As2 superconductor: First-principle calculations

    Science.gov (United States)

    Singh, Birender; Kumar, Pradeep

    2017-05-01

    In present work we have studied electronic and structural properties of superconducting LaPd2As2 compound having collapsed tetragonal structure using first-principle calculations. The band structure calculations show that the LaPd2As2 is metallic consistent with the reported experimental observation, and the density of states plots clearly shows that at the Fermi level major contribution to density of states arises from Pd 4d and As 4p states, unlike the Fe-based superconductors where major contribution at the Fermi level comes from Fe 3d states. The estimated value of electron-phonon coupling is found to be 0.37, which gives the upper bound of superconducting transition temperature of 5K, suggesting the conventional nature of this superconductor.

  19. Ab initio calculations of the electronic and structural properties of beryllium-, magnesium- and calcium-nitrides

    Energy Technology Data Exchange (ETDEWEB)

    Mokhtari, A.; Akbarzadeh, H

    2003-09-01

    The electronic and structural properties of beryllium nitride (alpha and beta), magnesium- and calcium-nitrides were investigated using first principle full potential-linearized augmented plane wave method within density functional theory. We used Perdew and Wang-generalized gradient approximation, which is based on exchange correlation energy optimization, to calculate the total energy and the Engel-Vosko's GGA formalism, which optimize the corresponding potential, for band structure calculations. We also optimized internal parameters by relaxing the atomic positions in the force directions. Our results including lattice parameter, bulk modulus and it's pressure derivative, cohesive energy, band structure and density of states are compared with the experimental and other theoretical (Hartree-Fock approximation with a posteriori density functional correction) data.

  20. Ab initio calculations of the electronic and structural properties of beryllium-, magnesium- and calcium-nitrides

    International Nuclear Information System (INIS)

    Mokhtari, A.; Akbarzadeh, H.

    2003-01-01

    The electronic and structural properties of beryllium nitride (alpha and beta), magnesium- and calcium-nitrides were investigated using first principle full potential-linearized augmented plane wave method within density functional theory. We used Perdew and Wang-generalized gradient approximation, which is based on exchange correlation energy optimization, to calculate the total energy and the Engel-Vosko's GGA formalism, which optimize the corresponding potential, for band structure calculations. We also optimized internal parameters by relaxing the atomic positions in the force directions. Our results including lattice parameter, bulk modulus and it's pressure derivative, cohesive energy, band structure and density of states are compared with the experimental and other theoretical (Hartree-Fock approximation with a posteriori density functional correction) data

  1. Elasticity, electronic properties and hardness of MoC investigated by first principles calculations

    International Nuclear Information System (INIS)

    Liu, YangZhen; Jiang, YeHua; Feng, Jing; Zhou, Rong

    2013-01-01

    The crystal structure, cohesive energy, formation enthalpy, mechanical anisotropy, electronic properties and hardness of α−MoC, β−MoC and γ−MoC are investigated by the first-principles calculations. The elastic constants and the bulk moduli, shear moduli, Young's moduli are calculated. The Young's modulus values of α−MoC, β−MoC and γ−MoC are 395.6 GPa, 551.2 GPa and 399.5 GPa, respectively. The surface constructions of Young's moduli identify the mechanical anisotropy of molybdenum carbide, and the results show that anisotropy of α−MoC is stronger than others. The electronic structure indicates that the bonding behaviors of MoC are the combinations of covalent and metallic bonds. The hardness of β−MoC is obviously higher than those of α−MoC and γ−MoC

  2. First-principles calculations of the thermodynamic properties of transuranium elements in a molten salt medium

    International Nuclear Information System (INIS)

    Noh, Seunghyo; Kwak, Dohyun; Lee, Juseung; Kang, Joonhee; Han, Byungchan

    2014-01-01

    We utilized first-principles density-functional-theory (DFT) calculations to evaluate the thermodynamic feasibility of a pyroprocessing methodology for reducing the volume of high-level radioactive materials and recycling spent nuclear fuels. The thermodynamic properties of transuranium elements (Pu, Np and Cm) were obtained in electrochemical equilibrium with a LiCl-KCl molten salt as ionic phases and as adsorbates on a W(110) surface. To accomplish the goal, we rigorously calculated the double layer interface structures on an atomic resolution, on the thermodynamically most stable configurations on W(110) surfaces and the chemical activities of the transuranium elements for various coverages of those elements. Our results indicated that the electrodeposition process was very sensitive to the atomic level structures of Cl ions at the double-layer interface. Our studies are easily expandable to general electrochemical applications involving strong redox reactions of transition metals in non-aqueous solutions.

  3. Effect of fission dynamics on the spectra and multiplicities of prompt fission neutrons

    International Nuclear Information System (INIS)

    Nix, J.R.; Madland, D.G.; Sierk, A.J.

    1985-01-01

    With the goal of examining their effect on the spectra and multiplicities of the prompt neutrons emitted in fission, we discuss recent advances in a unified macroscopic-microscopic description of large-amplitude collective nuclear dynamics. The conversion of collective energy into single-particle excitation energy is calculated for a new surface-plus-window dissipation mechanism. By solving the Hamilton equations of motion for initial conditions appropriate to fission, we obtain the average fission-fragment translational kinetic energy and excitation energy. The spectra and multiplicities of the emitted neutrons, which depend critically upon the average excitation energy, are then calculated on the basis of standard nuclear evaporation theory, taking into account the average motion of the fission fragments, the distribution of fission-fragment residual nuclear temperature, the energy dependence of the cross section for the inverse process of compound-nucleus formation, and the possibility of multiple-chance fission. Some illustrative comparisons of our calculations with experimental data are shown

  4. Quantum Mechanical Calculations Of Elastic Properties Of Doped Tetragonal Yttria-Stabilized Zirconium Dioxide

    Directory of Open Access Journals (Sweden)

    Yuriy Natanzon

    2008-01-01

    Full Text Available We report first principles calculations of the electronic and elastic properties of yttriastabilized tetragonal zirconium dioxide doped with metal oxides like: GeO2, TiO2, SiO2,MgO and Al2O3. It is shown that addition of such dopants affects selected elastic propertiesof ZrO2, which is driven by the attraction of electron density by dopant atom and creationof stronger dopant–oxygen bonds. This effect contributes to the increase of superplasticityof doped material.

  5. Comment on ''Walker diffusion method for calculation of transport properties of composite materials''

    International Nuclear Information System (INIS)

    Kim, In Chan; Cule, Dinko; Torquato, Salvatore

    2000-01-01

    In a recent paper [C. DeW. Van Siclen, Phys. Rev. E 59, 2804 (1999)], a random-walk algorithm was proposed as the best method to calculate transport properties of composite materials. It was claimed that the method is applicable both to discrete and continuum systems. The limitations of the proposed algorithm are analyzed. We show that the algorithm does not capture the peculiarities of continuum systems (e.g., ''necks'' or ''choke points'') and we argue that it is the stochastic analog of the finite-difference method. (c) 2000 The American Physical Society

  6. Fast and accurate calculation of the properties of water and steam for simulation

    International Nuclear Information System (INIS)

    Szegi, Zs.; Gacs, A.

    1990-01-01

    A basic principle simulator was developed at the CRIP, Budapest, for real time simulation of the transients of WWER-440 type nuclear power plants. Its integral part is the fast and accurate calculation of the thermodynamic properties of water and steam. To eliminate successive approximations, the model system of the secondary coolant circuit requires binary forms which are known as inverse functions, countinuous when crossing the saturation line, accurate and coherent for all argument combinations. A solution which reduces the computer memory and execution time demand is reported. (author) 36 refs.; 5 figs.; 3 tabs

  7. First-principles calculations for elastic properties of OsB{sub 2} under pressure

    Energy Technology Data Exchange (ETDEWEB)

    Yang Junwei [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 (China); Chen Xiangrong, E-mail: x.r.chen@tom.co [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 (China); International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016 (China); Luo Fen [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 (China); Ji Guangfu [Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900 (China)

    2009-11-01

    The structure, elastic properties and elastic anisotropy of orthorhombic OsB{sub 2} are investigated by density functional theory method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation (GGA) as well as local density approximation (LDA). The obtained structural parameters, elastic constants, elastic anisotropy and Debye temperature for OsB{sub 2} under pressure are consistent with the available experimental data and other theoretical results. It is found that the elastic constants, bulk modulus and Debye temperature of OsB{sub 2} tend to increase with increasing pressure. It is predicted that OsB{sub 2} is not a superhard material from our calculations.

  8. First-principles calculations for elastic properties of OsB2 under pressure

    International Nuclear Information System (INIS)

    Yang Junwei; Chen Xiangrong; Luo Fen; Ji Guangfu

    2009-01-01

    The structure, elastic properties and elastic anisotropy of orthorhombic OsB 2 are investigated by density functional theory method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation (GGA) as well as local density approximation (LDA). The obtained structural parameters, elastic constants, elastic anisotropy and Debye temperature for OsB 2 under pressure are consistent with the available experimental data and other theoretical results. It is found that the elastic constants, bulk modulus and Debye temperature of OsB 2 tend to increase with increasing pressure. It is predicted that OsB 2 is not a superhard material from our calculations.

  9. First-principles calculations for elastic properties of OsB 2 under pressure

    Science.gov (United States)

    Yang, Jun-Wei; Chen, Xiang-Rong; Luo, Fen; Ji, Guang-Fu

    2009-11-01

    The structure, elastic properties and elastic anisotropy of orthorhombic OsB 2 are investigated by density functional theory method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation (GGA) as well as local density approximation (LDA). The obtained structural parameters, elastic constants, elastic anisotropy and Debye temperature for OsB 2 under pressure are consistent with the available experimental data and other theoretical results. It is found that the elastic constants, bulk modulus and Debye temperature of OsB 2 tend to increase with increasing pressure. It is predicted that OsB 2 is not a superhard material from our calculations.

  10. Backscattering Properties of Nonspherical Ice Particles Calculated by Geometrical-Optics-Integral-Equation Method

    Directory of Open Access Journals (Sweden)

    Masuda Kazuhiko

    2016-01-01

    Full Text Available Backscattering properties of ice crystal models (Voronoi aggregates (VA, hexagonal columns (COL, and six-branched bullet rosettes (BR6 are calculated by using geometrical-opticsintegral-equation (GOIE method. Characteristics of depolarization ratio (δ and lidar ratio (L of the crystal models are examined. δ (L values are 0.2~0.3 (4~50, 0.3~0.4 (10~25, and 0.5~0.6 (50~100 for COL, BR6, and VA, respectively, at wavelength λ=0.532 μm. It is found that small deformation of COL model could produce significant changes in δ and L.

  11. Ab initio calculation of the electronic and optical properties of solid pentacene

    International Nuclear Information System (INIS)

    Tiago, Murilo L.; Northrup, John E.; Louie, Steve G.

    2002-01-01

    The optical and electronic properties of crystalline pentacene are studied, using a first-principles Green's-function approach. The quasiparticle energies are calculated within the GW approximation and the electron-hole excitations are computed by solving the Bethe-Salpeter equation. We investigate the role of polymorphism on the electronic energy gap and linear optical spectrum by studying two different crystalline phases: the solution-phase structure and the vapor-phase structure. charge-transfer excitons are found to dominate the optical spectrum. Excitons with sizable binding energies are predicted for both phases

  12. Method for calculating thermal properties of lightweight floor heating panels based on an experimental setup

    DEFF Research Database (Denmark)

    Weitzmann, Peter; Svendsen, Svend

    2005-01-01

    , radiation and conduction of the heat transfer between pipe and surrounding materials. The European Standard for floor heating, EN1264, does not cover lightweight systems, while the supplemental Nordtest Method VVS127 is aimed at lightweight systems. The thermal properties can be found using tabulated values...... simulation model. It has been shown that the method is accurate with an error on the heat fluxes of less than 5% for different supply temperatures. An error of around 5% is also recorded when comparing measurements to calculated heat flows using the Nordtest VVS 127 method based on the experimental setup...

  13. 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.

  14. Structural and vibrational properties of oxcarbazepine, an anticonvulsant substance by using DFT and SCRF calculations

    Science.gov (United States)

    Ladetto, María F.; Márquez, María B.; Brandán, Silvia A.

    2014-10-01

    In this work, we have presented a structural and vibrational study on the properties in gas and aqueous solution phases of oxcarbazepine, a polymorphic anticonvulsant substance, combining the available IR and Raman spectra with Density Functional Theory (DFT) calculations. Two stable C1 and C2 forms for the title molecule were theoretically determined by using the hybrid B3LYP/6-31G* method. The integral equation formalism variant polarised continuum model (IEFPCM) was employed to study the solvent effects by means of the self-consistent reaction field (SCRF) method. The vibrational spectra for the two forms of oxcarbazepine were completely assigned together with two dimeric species also observed in the solid phase. The presences of the two C1 and C2 forms together with the two dimeric species are supported by the IR and Raman bands between 1424 and 125 cm-1. Here, the properties for both forms of oxcarbazepine are compared and discussed.

  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. Quasiparticle properties of DNA bases from GW calculations in a Wannier basis

    Science.gov (United States)

    Qian, Xiaofeng; Marzari, Nicola; Umari, Paolo

    2009-03-01

    The quasiparticle GW-Wannier (GWW) approach [1] has been recently developed to overcome the size limitations of conventional planewave GW calculations. By taking advantage of the localization properties of the maximally-localized Wannier functions and choosing a small set of polarization basis we reduce the number of Bloch wavefunctions products required for the evaluation of dynamical polarizabilities, and in turn greatly reduce memory requirements and computational efficiency. We apply GWW to study quasiparticle properties of different DNA bases and base-pairs, and solvation effects on the energy gap, demonstrating in the process the key advantages of this approach. [1] P. Umari,G. Stenuit, and S. Baroni, cond-mat/0811.1453

  17. Compilation and evaluation of fission yield nuclear data

    International Nuclear Information System (INIS)

    Lammer, M.

    1991-09-01

    The task of this meeting was to review the progress made since the previous meeting on fission yield evaluation and to define the tasks for an IAEA Co-ordinated Research Programme in detail. Improvements have been noted in measured data, model calculations and the situation of fission yield evaluation. Tabs

  18. Neutron emission during acceleration of 252Cf fission fragments

    International Nuclear Information System (INIS)

    Batenkov, O.I.; Blinov, M.V.; Blinov, A.B.; Smirnov, S.N.

    1991-01-01

    We investigate neutron emission during acceleration of fission fragments in the process of spontaneous fission of 252 Cf. Experimental angular and energy distributions of neutrons are compared with the results of calculations of neutron evaporation during fragment acceleration. (author). 8 refs, 3 figs

  19. 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...

  20. Influence of nuclear dissipation on fission dynamics of the excited ...

    Indian Academy of Sciences (India)

    A stochastic approach to fission dynamics based on two-dimensional Langevin equations was applied to calculate the anisotropy of the fission fragments angular distribution and average pre-scission neutron multiplicities for the compound nucleus 248Cf formed in the $${16}$O+$^{232}$Th reactions. Postsaddle nuclear ...

  1. The discovery of uranium fission

    International Nuclear Information System (INIS)

    Brix, P.

    1990-01-01

    Uranium was discovered 200 years ago. Its radioactive character was first demonstrated in 1896 and two years later radium was extracted from uranium minerals. In 1911 studies with alpha rays from radioactive decay led to the unexpected discovery of the atomic nucleus. Exposure of beryllium to alpha rays yielded neutrons, first detected in 1932. Starting in 1934, neutron irradiation of uranium produced radioactive substances erroneously attributed to transuranium elements but with confusing properties. Painstaking experiments by chemists left no doubt on 17 December 1938 that barium was produced by these irradiations: the neutrons had split some uranium nuclei. The physics of the fission process was understood two weeks later; after a few months, neutron multiplication was found to be probable. This review deals with the eminent scientists involved, their successes, errors and disappointments, and the unexpected insights which occurred on the paths and detours of scientific research. It is, therefore, instructive also to discuss how fission was not discovered. The momentous discovery must be considered inevitable; the great tragedy was that Germany started World War II just at the time when the possibility of nuclear chain reactions and bombs became known. The consequences and anxieties that remain after 50 years of nuclear fission demand that mankind act with reason and conscience to maintain peace. (author)

  2. Fission gas in thoria

    Energy Technology Data Exchange (ETDEWEB)

    Kuganathan, Navaratnarajah, E-mail: n.kuganathan@imperial.ac.uk [Department of Materials, Faculty of Engineering, Imperial College, London, SW7 2AZ (United Kingdom); Ghosh, Partha S. [Material Science Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085 (India); Galvin, Conor O.T. [Department of Materials, Faculty of Engineering, Imperial College, London, SW7 2AZ (United Kingdom); Arya, Ashok K. [Material Science Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085 (India); Dutta, Bijon K. [Homi Bhabha National Institute, Trombay, Mumbai 400 094 (India); Dey, Gautam K. [Material Science Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085 (India); Grimes, Robin W. [Department of Materials, Faculty of Engineering, Imperial College, London, SW7 2AZ (United Kingdom)

    2017-03-15

    The fission gases Xe and Kr, formed during normal reactor operation, are known to degrade fuel performance, particularly at high burn-up. Using first-principles density functional theory together with a dispersion correction (DFT + D), in ThO{sub 2} we calculate the energetics of neutral and charged point defects, the di-vacancy (DV), different neutral tri-vacancies (NTV), the charged tetravacancy (CTV) defect cluster geometries and their interaction with Xe and Kr. The most favourable incorporation point defect site for Xe or Kr in defective ThO{sub 2} is the fully charged thorium vacancy. The lowest energy NTV in larger supercells of ThO{sub 2} is NTV3, however, a single Xe atom is most stable when accommodated within a NTV1. The di-vacancy (DV) is a significantly less favoured incorporation site than the NTV1 but the CTV offers about the same incorporation energy. Incorporation of a second gas atom in a NTV is a high energy process and more unfavourable than accommodation within an existing Th vacancy. The bi-NTV (BNTV) cluster geometry studied will accommodate one or two gas atoms with low incorporation energies but the addition of a third gas atom incurs a high energy penalty. The tri-NTV cluster (TNTV) forms a larger space which accommodates three gas atoms but again there is a penalty to accommodate a fourth gas atom. By considering the energy to form the defect sites, solution energies were generated showing that in ThO{sub 2−x} the most favourable solution equilibrium site is the NTV1 while in ThO{sub 2} it is the DV. - Highlights: • We have considered Xe and Kr in point defects and defect clusters (neutral and charged) using Density Functional Theory (DFT) with a dispersion correction. • The most favourable charge state for a point defect (vacancy or interstitial) is that with full ionic charge and we have found that in all cases gas atoms occupy the fully charged vacancy sites. • The number of fission gas atoms accommodated in ThO{sub 2} is

  3. Study on fission blanket fuel cycling of a fusion-fission hybrid energy generation system

    International Nuclear Information System (INIS)

    Zhou, Z.; Yang, Y.; Xu, H.

    2011-01-01

    This paper presents a preliminary study on neutron physics characteristics of a light water cooled fission blanket for a new type subcritical fusion-fission hybrid reactor aiming at electric power generation with low technical limits of fission fuel. The major objective is to study the fission fuel cycling performance in the blanket, which may possess significant impacts on the feasibility of the new concept of fusion-fission hybrid reactor with a high energy gain (M) and tritium breeding ratio (TBR). The COUPLE2 code developed by the Institute of Nuclear and New Energy Technology of Tsinghua University is employed to simulate the neutronic behaviour in the blanket. COUPLE2 combines the particle transport code MCNPX with the fuel depletion code ORIGEN2. The code calculation results show that soft neutron spectrum can yield M > 20 while maintaining TBR >1.15 and the conversion ratio of fissile materials CR > 1 in a reasonably long refuelling cycle (>five years). The preliminary results also indicate that it is rather promising to design a high-performance light water cooled fission blanket of fusion-fission hybrid reactor for electric power generation by directly loading natural or depleted uranium if an ITER-scale tokamak fusion neutron source is achievable.

  4. First-Principles Calculations of Electronic, Optical, and Transport Properties of Materials for Energy Applications

    Science.gov (United States)

    Shi, Guangsha

    Solar electricity is a reliable and environmentally friendly method of sustainable energy production and a realistic alternative to conventional fossil fuels. Moreover, thermoelectric energy conversion is a promising technology for solid-state refrigeration and efficient waste-heat recovery. Predicting and optimizing new photovoltaic and thermoelectric materials composed of Earth-abundant elements that exceed the current state of the art, and understanding how nanoscale structuring and ordering improves their energy conversion efficiency pose a challenge for materials scientists. I approach this challenge by developing and applying predictive high-performance computing methods to guide research and development of new materials for energy-conversion applications. Advances in computer-simulation algorithms and high-performance computing resources promise to speed up the development of new compounds with desirable properties and significantly shorten the time delay between the discovery of new materials and their commercial deployment. I present my calculated results on the extraordinary properties of nanostructured semiconductor materials, including strong visible-light absorbance in nanoporous silicon and few-layer SnSe and GeSe. These findings highlight the capability of nanoscale structuring and ordering to improve the performance of Earth-abundant materials compared to their bulk counterparts for solar-cell applications. I also successfully identified the dominant mechanisms contributing to free-carrier absorption in n-type silicon. My findings help evaluate the impact of the energy loss from this absorption mechanism in doped silicon and are thus important for the design of silicon solar cells. In addition, I calculated the thermoelectric transport properties of p-type SnSe, a bulk material with a record thermoelectric figure of merit. I predicted the optimal temperatures and free-carrier concentrations for thermoelectric energy conversion, as well the

  5. Correlated prompt fission data in transport simulations

    Science.gov (United States)

    Talou, P.; Vogt, R.; Randrup, J.; Rising, M. E.; Pozzi, S. A.; Verbeke, J.; Andrews, M. T.; Clarke, S. D.; Jaffke, P.; Jandel, M.; Kawano, T.; Marcath, M. J.; Meierbachtol, K.; Nakae, L.; Rusev, G.; Sood, A.; Stetcu, I.; Walker, C.

    2018-01-01

    Detailed information on the fission process can be inferred from the observation, modeling and theoretical understanding of prompt fission neutron and γ-ray observables. Beyond simple average quantities, the study of distributions and correlations in prompt data, e.g., multiplicity-dependent neutron and γ-ray spectra, angular distributions of the emitted particles, n - n, n - γ, and γ - γ correlations, can place stringent constraints on fission models and parameters that would otherwise be free to be tuned separately to represent individual fission observables. The FREYA and CGMF codes have been developed to follow the sequential emissions of prompt neutrons and γ rays from the initial excited fission fragments produced right after scission. Both codes implement Monte Carlo techniques to sample initial fission fragment configurations in mass, charge and kinetic energy and sample probabilities of neutron and γ emission at each stage of the decay. This approach naturally leads to using simple but powerful statistical techniques to infer distributions and correlations among many observables and model parameters. The comparison of model calculations with experimental data provides a rich arena for testing various nuclear physics models such as those related to the nuclear structure and level densities of neutron-rich nuclei, the γ-ray strength functions of dipole and quadrupole transitions, the mechanism for dividing the excitation energy between the two nascent fragments near scission, and the mechanisms behind the production of angular momentum in the fragments, etc. Beyond the obvious interest from a fundamental physics point of view, such studies are also important for addressing data needs in various nuclear applications. The inclusion of the FREYA and CGMF codes into the MCNP6.2 and MCNPX - PoliMi transport codes, for instance, provides a new and powerful tool to simulate correlated fission events in neutron transport calculations important in

  6. Correlated prompt fission data in transport simulations

    Energy Technology Data Exchange (ETDEWEB)

    Talou, P.; Jaffke, P.; Kawano, T.; Stetcu, I. [Los Alamos National Laboratory, Nuclear Physics Group, Theoretical Division, Los Alamos, NM (United States); Vogt, R. [Lawrence Livermore National Laboratory, Nuclear and Chemical Sciences Division, Livermore, CA (United States); University of California, Physics Department, Davis, CA (United States); Randrup, J. [Lawrence Berkeley National Laboratory, Nuclear Science Division, Berkeley, CA (United States); Rising, M.E.; Andrews, M.T.; Sood, A. [Los Alamos National Laboratory, Monte Carlo Methods, Codes, and Applications Group, Los Alamos, NM (United States); Pozzi, S.A.; Clarke, S.D.; Marcath, M.J. [University of Michigan, Department of Nuclear Engineering and Radiological Sciences, Ann Arbor, MI (United States); Verbeke, J.; Nakae, L. [Lawrence Livermore National Laboratory, Nuclear and Chemical Sciences Division, Livermore, CA (United States); Jandel, M. [Los Alamos National Laboratory, Nuclear and Radiochemistry Group, Los Alamos, NM (United States); University of Massachusetts, Department of Physics and Applied Physics, Lowell, MA (United States); Meierbachtol, K. [Los Alamos National Laboratory, Nuclear Engineering and Nonproliferation, Los Alamos, NM (United States); Rusev, G.; Walker, C. [Los Alamos National Laboratory, Nuclear and Radiochemistry Group, Los Alamos, NM (United States)

    2018-01-15

    Detailed information on the fission process can be inferred from the observation, modeling and theoretical understanding of prompt fission neutron and γ-ray observables. Beyond simple average quantities, the study of distributions and correlations in prompt data, e.g., multiplicity-dependent neutron and γ-ray spectra, angular distributions of the emitted particles, n-n, n-γ, and γ-γ correlations, can place stringent constraints on fission models and parameters that would otherwise be free to be tuned separately to represent individual fission observables. The FREYA and CGMF codes have been developed to follow the sequential emissions of prompt neutrons and γ rays from the initial excited fission fragments produced right after scission. Both codes implement Monte Carlo techniques to sample initial fission fragment configurations in mass, charge and kinetic energy and sample probabilities of neutron and γ emission at each stage of the decay. This approach naturally leads to using simple but powerful statistical techniques to infer distributions and correlations among many observables and model parameters. The comparison of model calculations with experimental data provides a rich arena for testing various nuclear physics models such as those related to the nuclear structure and level densities of neutron-rich nuclei, the γ-ray strength functions of dipole and quadrupole transitions, the mechanism for dividing the excitation energy between the two nascent fragments near scission, and the mechanisms behind the production of angular momentum in the fragments, etc. Beyond the obvious interest from a fundamental physics point of view, such studies are also important for addressing data needs in various nuclear applications. The inclusion of the FREYA and CGMF codes into the MCNP6.2 and MCNPX-PoliMi transport codes, for instance, provides a new and powerful tool to simulate correlated fission events in neutron transport calculations important in nonproliferation

  7. Nuclear data for neutron emission in the fission process

    International Nuclear Information System (INIS)

    Ganesan, S.

    1991-11-01

    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 239 Pu and 235 U, and related problems. Refs figs and tabs

  8. 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.

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

    KAUST Repository

    Moon, Juhyuk; Yoon, Seyoon; Wentzcovitch, Renata M.; Clark, Simon M.; Monteiro, Paulo J.M.

    2012-01-01

    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.

  10. Fission tracks diameters in glasses

    International Nuclear Information System (INIS)

    Garzon Ruiperez, L.; Veiguela, J.

    1974-01-01

    Standard glass microscope slides have been irradiated with fission fragments from the uranium. The etching track conditions have been the same for the series, having changed the etching time only for each specimen. For each glass, a minimum of 250 measurements of the tracks diameters have been made, the distributions of which are the bimodal type. Diameters-etching dependence with time is roughly lineal. Energy determinations have been made with the help of the diameters-energy relations. The calculated values agree very well with the know ones. (author) [es

  11. Correlation of recent fission product release data

    International Nuclear Information System (INIS)

    Kress, T.S.; Lorenz, R.A.; Nakamura, T.; Osborne, M.F.

    1989-01-01

    For the calculation of source terms associated with severe accidents, it is necessary to model the release of fission products from fuel as it heats and melts. Perhaps the most definitive model for fission product release is that of the FASTGRASS computer code developed at Argonne National Laboratory. There is persuasive evidence that these processes, as well as additional chemical and gas phase mass transport processes, are important in the release of fission products from fuel. Nevertheless, it has been found convenient to have simplified fission product release correlations that may not be as definitive as models like FASTGRASS but which attempt in some simple way to capture the essence of the mechanisms. One of the most widely used such correlation is called CORSOR-M which is the present fission product/aerosol release model used in the NRC Source Term Code Package. CORSOR has been criticized as having too much uncertainty in the calculated releases and as not accurately reproducing some experimental data. It is currently believed that these discrepancies between CORSOR and the more recent data have resulted because of the better time resolution of the more recent data compared to the data base that went into the CORSOR correlation. This document discusses a simple correlational model for use in connection with NUREG risk uncertainty exercises. 8 refs., 4 figs., 1 tab

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

    Science.gov (United States)

    Mehmood, Faisal; Pachter, Ruth; Murphy, Neil R.; Johnson, Walter E.

    2015-11-01

    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 G0W0, GW0 to partially self-consistent sc-GW0, 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 GW0-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.

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

    International Nuclear Information System (INIS)

    Mehmood, Faisal; Pachter, Ruth; Murphy, Neil R.; Johnson, Walter E.

    2015-01-01

    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 0 W 0 , GW 0 to partially self-consistent sc-GW 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 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

  14. First-principles calculations of the electronic and structural properties of GaSb

    Energy Technology Data Exchange (ETDEWEB)

    Castaño-González, E.-E. [Universidad del Norte, Grupo de Investigación en Física Aplicada, Departamento de Física (Colombia); Seña, N. [Universidad Nacional de Colombia-Colombia, Departamento de Física, Grupo de Materiales Nanoestructurados y sus Aplicaciones (Colombia); Mendoza-Estrada, V.; González-Hernández, R., E-mail: rhernandezj@uninorte.edu.co [Universidad del Norte, Grupo de Investigación en Física Aplicada, Departamento de Física (Colombia); Dussan, A. [Universidad Nacional de Colombia-Colombia, Departamento de Física, Grupo de Materiales Nanoestructurados y sus Aplicaciones (Colombia); Mesa, F., E-mail: fredy.mesa@urosario.edu.co [Universidad del Rosario, Grupo NanoTech, Facultad de Ciencias Naturales y Matemáticas (Colombia)

    2016-10-15

    In this paper, we carried out first-principles calculations in order to investigate the structural and electronic properties of the binary compound gallium antimonide (GaSb). This theoretical study was carried out using the Density Functional Theory within the plane-wave pseudopotential method. The effects of exchange and correlation (XC) were treated using the functional Local Density Approximation (LDA), generalized gradient approximation (GGA): Perdew–Burke–Ernzerhof (PBE), Perdew-Burke-Ernzerhof revised for solids (PBEsol), Perdew-Wang91 (PW91), revised Perdew–Burke–Ernzerhof (rPBE), Armiento–Mattson 2005 (AM05) and meta-generalized gradient approximation (meta-GGA): Tao–Perdew–Staroverov–Scuseria (TPSS) and revised Tao–Perdew–Staroverov–Scuseria (RTPSS) and modified Becke-Johnson (MBJ). We calculated the densities of state (DOS) and band structure with different XC potentials identified and compared them with the theoretical and experimental results reported in the literature. It was discovered that functional: LDA, PBEsol, AM05 and RTPSS provide the best results to calculate the lattice parameters (a) and bulk modulus (B{sub 0}); while for the cohesive energy (E{sub coh}), functional: AM05, RTPSS and PW91 are closer to the values obtained experimentally. The MBJ, Rtpss and AM05 values found for the band gap energy is slightly underestimated with those values reported experimentally.

  15. FORTRAN routines for calculating water thermodynamic properties for use in transient thermal-hydraulics codes

    International Nuclear Information System (INIS)

    Green, C.

    1979-12-01

    A set of FORTRAN subroutines is described for calculating water thermodynamic properties. These were written for use in a transient thermal-hydraulics program, where speed of execution is paramount. The choice of which subroutines to optimise depends on the primary variables in the thermal-hydraulics code. In this particular case the subroutine which has been optimised is the one which calculates pressure and specific enthalpy given the specific volume and the specific internal energy. Another two subroutines are described which complete a self-consistent set. These calculate the specific volume and the temperature given the pressure and the specific enthalpy, and the specific enthalpy and the specific volume given the pressure and the temperature (or the quality). The accuracy is high near the saturation lines, typically less than 1% relative error, and decreases as the fluid becomes more subcooled in the liquid region or more superheated in the steam region. This behaviour is inherent in the method which uses quantities defined on the saturation lines and assumes that certain derivatives are constant for excursions away from these saturation lines. The accuracy and speed of the subroutines are discussed in detail in this report. (author)

  16. High-pressure lattice dynamics and thermodynamic properties of zinc-blende BN from first-principles calculation

    International Nuclear Information System (INIS)

    Wang Huanyou; Xu Hui; Wang Xianchun; Jiang Chunzhi

    2009-01-01

    The density function perturbation theory (DFPT) is employed to study the lattice dynamics and thermodynamic properties (with quasiharmonic approximation) of zinc-blende BN. First we discuss the structural properties and compare the phonon spectrum with available Raman scattering experiments. Thereafter using the calculated phonon dispersions we obtain the PTV equation of state from the free energy. Our results for the above properties are generally speaking in good agreement with experiments and with similar theoretical calculations. Owing to the anharmonic effect at high temperature, the calculated linear thermal expansion coefficients (CTE) are low to experimental data.

  17. Microscopic Theory of Fission

    International Nuclear Information System (INIS)

    Younes, W; Gogny, D

    2008-01-01

    In recent years, the microscopic method has been applied to the notoriously difficult problem of nuclear fission with unprecedented success. In this paper, we discuss some of the achievements and promise of the microscopic method, as embodied in the Hartree-Fock method using the Gogny finite-range effective interaction, and beyond-mean-field extensions to the theory. The nascent program to describe induced fission observables using this approach at the Lawrence Livermore National Laboratory is presented

  18. Extraction of potential energy in charge asymmetry coordinate from experimental fission data

    Energy Technology Data Exchange (ETDEWEB)

    Pasca, H. [Joint Institute for Nuclear Research, Dubna (Russian Federation); ' ' Babes-Bolyai' ' Univ., Cluj-Napoca (Romania); Andreev, A.V.; Adamian, G.G. [Joint Institute for Nuclear Research, Dubna (Russian Federation); Antonenko, N.V. [Joint Institute for Nuclear Research, Dubna (Russian Federation); Tomsk Polytechnic Univ. (Russian Federation). Mathematical Physics Dept.

    2016-12-15

    For fissioning isotopes of Ra, Ac, Th, Pa, and U, the potential energies as a function of the charge asymmetry coordinate are extracted from the experimental charge distributions of the fission fragment and compared with the calculated scission-point driving potentials. The role of the potential energy surfaces in the description of the fission charge distribution is discussed. (orig.)

  19. Role of energy cost in the yield of cold ternary fission of Cf

    Indian Academy of Sciences (India)

    Abstract. The energy costs in the cold ternary fission of 252Cf for various light charged particle emission are calculated by including Wong'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 ...

  20. Fission yield correlation generation and impact on nuclear problems - 15570

    International Nuclear Information System (INIS)

    Fiorito, L.; Stankovskiy, A.; Van den Eynde, G.

    2015-01-01

    In our work we defined a scheme to update fission yields and their covariance matrices. We implemented a Generalised Linear Least Square (GLLS) updating procedure to produce inter-isotope fission yield correlations. At each update, a constraining equation was selected and the related set of observables calculated using the prior knowledge of the fission yield data and uncertainties. Then, available extra information on each observable was introduced into the system - e.g. a data set of direct measurements or uncertainties. Our GLLS-based updating tool calculates best-estimate posterior fission yields and covariance matrices which merge both the extra and prior data. The major result of the update is the generation of fission yield correlations. We created complete updated covariance matrices for 6 nuclides (Th 232 , U 233 , U 235 , U 238 , Pu 239 and Pu 241 ) and a total of 14 fissioning systems using the JEFF-3.1.1 files. The fission yield covariance matrices were tested against the criticality and nuclide inventory calculations of the REBUS single pin benchmark after one irradiation cycle. It appears that fission yield correlations reduce the uncertainties to a very great extent, which in many cases are 4 times smaller than those obtained with uncorrelated data