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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Thermal neutron scattering cross sections for amorphous carbon

Carbon materials are commonly found in both nuclear reactors and experimental systems. Various carbon structures occur in nuclear applications ranging from crystalline and nuclear graphite to the amorphous carbon seen in next-generation advanced reactor designs. Amorphous carbon is based on a randomized graphite-like structure and offers the unique ability to disperse impurities throughout the bulk composition. A graphite-like amorphous carbon system was modeled using the classical molecular dynamics (MD) code LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator). An improved version of the temperature-dependent Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential was used to model the carbon-carbon atomic interactions for the temperature at 300 K along with densities 1.60, 1.70, 1.85, and 2.23 g/cm{sup 3}. From the normalized velocity autocorrelation function (VACF), the phonon density of state (DOS) was then calculated as the Fourier transform of the normalized VACF. This DOS was then used as the primary input for the evaluation of the thermal scattering law (TSL, i.e. S(α,β)) and associated neutron thermal scattering cross sections. The TSL was analyzed using the Full Law Analysis Scattering System Hub (FLASSH). The amorphous structure results in shifts of the phonon DOS to lower energy modes than typically displayed for ideal crystalline graphite. This impact on the DOS is directly reflected in the TSL. Furthermore, the typical optical peak at 0.25 eV for the ideal graphite disappears for amorphous carbon, in good agreement with the expected structure. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Evaluation of Thermal Neutron Scattering Cross Section of Uranium Silicide with Ab Initio Lattice Dynamics

Uranium silicide (U 3 Si 2 ) is a candidate material for the high-density nuclear fuel in commercial light water reactors [1], [2]. Its higher uranium density, 11.3 g-U/cm3, compared to that of uranium dioxide (UO 2 ), 9.7 g-U/cm3, can improve the performance of a nuclear reactor while using low enriched uranium (LEU) and diversify the choice of cladding materials [1]–[3]. It also has a higher thermal conductivity than UO 2 , which can reduce the thermal stress on the material caused by a temperature gradient across the fuel pellet and provide a larger margin for some postulated accidents [1], [2], [4]. Furthermore, compared to U3Si, another high-density fuel candidate, it has better resistance to in-pile swelling due to less irradiation-induced rapid amorphization [1], [3]. Corresponding to its importance in nuclear engineering, many previous studies have reported the properties of U3Si2. Experiments showed that U 3 Si 2 is a paramagnetic (PM) metal, where a slight linear increase in magnetic susceptibility was measured with increasing temperature [5], [6]. In addition, thermodynamic quantities such as thermal expansion coefficient, heat capacity, and thermal conductivity were experimentally determined over a wide temperature range [1], [7], [8]. In several computational studies, ab initio atomistic simulations based on density functional theory (DFT) were performed to calculate various properties including elastic constants, electronic density of states (DOS), and phonon dispersion curves [9]–[12]. Nevertheless, thermal neutron scattering cross sections, which are critical to the prediction of the parameters in reactor physics that are ultimately related to reactor criticality, have not yet been evaluated for U3Si2. The scattering cross section can be calculated from the phonon DOS, or the energy spectrum of lattice vibrations, of the crystalline system [13], [14]. However, there is also no experimental data available for the phonon DOS of U 3 Si 2 . While some computational studies reported the phonon DOS and/or dispersion curves from ab initio simulations [9]–[12], the accuracy cannot be guaranteed because it is unclear whether the spin-polarization behavior of PM U 3 Si 2 was properly described. In the present study, the thermal neutron scattering cross section for U 3 Si 2 is evaluated for the first time by calculating the phonon DOS for U3Si2 from ab initio lattice dynamics (AILD) simulations based on DFT. First, U 3 Si 2 is modeled based on the experimental structure, and AILD simulations are performed on the modeled U3Si2 to optimize the structure. Next, AILD simulations are performed for supercells with atomic displacement to calculate Hellmann-Feynman forces. Based on the calculated forces, partial phonon DOSs for U and Si are obtained, and the thermal neutron scattering law (TSL) for U 3 Si 2 is finally evaluated. To verify the accuracy of the calculations in the present study, the calculation results are compared with experimental data on the structure and heat capacity of U3Si2 [1], [7], [8], [15].

Geometry Optimization↗
DOE OSTI2022

Thermal Neutron Scattering Cross Sections for Graphitic Amorphous Carbon

Carbon materials are commonly found in both nuclear reactors and experimental systems. Various carbon structures occur in nuclear applications ranging from crystalline and nuclear graphite to the amorphous carbon seen in next-generation advanced reactor designs. Amorphous carbon is based on a randomized graphite-like structure and offers the unique ability to disperse impurities throughout the bulk composition. A graphite-like amorphous carbon system was modeled using the classical molecular dynamics (MD) code LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator). An improved version of the temperature-dependent Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential was used to model the carbon-carbon atomic interactions for the temperature at 300 K along with densities 1.60, 1.70, 1.85, and 2.23 g/cm 3 . From the normalized velocity autocorrelation function (VACF), the phonon density of state (DOS) was then calculated as the Fourier transform of the normalized VACF. This DOS was then used as the primary input for the evaluation of the thermal scattering law (TSL, i.e. S(α,β)) and associated neutron thermal scattering cross sections. The TSL was analyzed using the Full Law Analysis Scattering System Hub (FLASSH). The amorphous structure results in shifts of the phonon DOS to lower energy modes than typically displayed for ideal crystalline graphite. This impact on the DOS is directly reflected in the TSL. Furthermore, the typical features and the optical graphitic peak at 0.25 eV for the ideal graphite DOS disappear for graphite-like amorphous carbon, which shows good agreement with the expected structure.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2016

Cyclotron Resonant Scattering Feature Simulations I. Thermally Averaged Cyclotron Scattering Cross Sections, Mean Free Photon-Path Tables, and Electron Momentum Sampling

Electron cyclotron resonant scattering features (CRSFs) are observed as absorption-like lines in the spectra of X-ray pulsars. A significant fraction of the computing time for Monte Carlo simulations of these quantum mechanical features is spent on the calculation of the mean free path for each individual photon before scattering, since it involves a complex numerical integration over the scattering cross section and the (thermal) velocity distribution of the scattering electrons. We aim to numerically calculate interpolation tables which can be used in CRSF simulations to sample the mean free path of the scattering photon and the momentum of the scattering electron. The tables also contain all the information required for sampling the scattering electron's final spin. The tables were calculated using an adaptive Simpson integration scheme. The energy and angle grids were refined until a prescribed accuracy is reached. The tables are used by our simulation code to produce artificial CRSF spectra. The electron momenta sampled during these simulations were analyzed and justified using theoretically determined boundaries. We present a complete set of tables suited for mean free path calculations of Monte Carlo simulations of the cyclotron scattering process for conditions expected in typical X-ray pulsar accretion columns (0.01 B/B(sub crit) is less than or equal to 0.12, where B(sub crit) = 4.413 x 1013 G, and 3 keV kBT 15 keV). The sampling of the tables is chosen such that the results have an estimated relative error of at most 1/15 for all points in the grid. The tables are available online (see link in footnote, page 1).

Schwarm, F.-W.↗
DOE OSTI2021

Evaluation of Thermal Neutron Scattering Cross Sections for CaH 2

Solid metal hydrides have long been considered viable moderators for nuclear reactor designs due to their moderating ratios, hydrogen densities, high dissociation temperatures, and mechanical properties. CaH 2 is an orthorhombic saline-hydride that has recently been investigated and shows promise for use as a moderator in microreactors. At present, there is no Thermal Scatting Law (TSL) evaluation for CaH 2 in the ENDF/B-VIII.0 database. An evaluation does exist in the JEFF-3.3 database, performed by Serot, however it was limited by the implemented methods and thus both drastically over-predicts the incoherent elastic contribution and completely ignores the coherent elastic contribution to scattering from the metal ions. The thermal neutron scattering cross sections of CaH 2 are evaluated in this work to establish accurate data for use in reactor design. The present evaluation corrects the inaccuracies of the JEFF-3.3 data, and yields three distinct libraries: Ca in CaH 2 , H 1 in CaH 2 , and H 2 in CaH 2 .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Evaluation of Thermal Neutron Scattering Law and Cross Sections for Calcium Hydride

Presented in this paper are the calculated thermal scattering law (TSL) and thermal neutron scattering cross sections for Calcium Hydride, hereafter referred to by its chemical symbol CaH 2 . The only other such data prior to this evaluation are thermal neutron scattering libraries in the JEFF database, which suffer from nonphysical features and inaccuracies. The data in this evaluation are calculated from first principles; Density Functional Theory (DFT) is used to calculate the phonon density of states (DOS), which is the primary input required to calculate the TSL. The TSL and cross sections have been evaluated for the three non-equivalent atom cites in the CaH 2: Ca, H 1 , and H 2 . Each evaluation has been submitted to the NNDC for consideration in the next ENDF/B release.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1999

Mars Global Surveyor Thermal Emission Spectrometer (TES) Observations: Atmospheric Temperatures During Aerobraking and Science Phasing

Between September 1997, when the Mars Global Surveyor spacecraft arrived at Mars, and September 1998 when the final aerobraking phase of the mission began, the Thermal Emission Spectrometer (TES) has acquired an extensive data set spanning approximately half of a Martian year. Nadir-viewing spectral measurements from this data set within the 15-micrometers CO2 absorption band are inverted to obtain atmospheric temperature profiles from the surface up to about the 0.1 mbar level. The computational procedure used to retrieve the temperatures is presented. Mean meridional cross sections of thermal structure are calculated for periods of time near northern hemisphere fall equinox, winter solstice, and spring equinox, as well as for a time interval immediately following the onset of the Noachis Terra dust storm. Gradient thermal wind cross sections are calculated from the thermal structure. Regions of possible wave activity are identified using cross sections of rms temperature deviations from the mean. Results from both near-equinox periods show some hemispheric asymmetry with peak eastward thermal winds in the north about twice the magnitude of those in the south. The results near solstice show an intense circumpolar vortex at high northern latitudes and waves associated with the vortex jet core. Warming of the atmosphere aloft at mid-northern latitudes suggests the presence of a strong cross-equatorial Hadley circulation. Although the Noachis dust storm did not become global in scale, strong perturbations to the atmospheric structure are found, including an enhanced temperature maximum aloft at high northern latitudes resulting from intensification of the Hadley circulation. TES results for the various seasonal conditions are compared with published results from Mars general circulation models, and generally good qualitative agreement is found.

Conrath, Barney J.↗
DOE OSTI2022

FLASSH 1.0: Thermal Scattering Law Evaluation and Cross Section Generation

The Full Law Analysis Scattering System Hub ( FLASSH ) is an advanced code which evaluates the thermal scattering law (i.e. TSL, S(α,β)) for thermal scattering cross sections and resonance Doppler broadening. The ability to accurately capture these two key cross section features is dependent on accurate, high fidelity TSL evaluations. FLASSH 1.0 provides advanced physics capabilities resulting in an improved, generalized TSL to most accurately represent the lattice dynamics within any material. This improved TSL will allow for consistent analysis in both the thermal and epithermal energy ranges. The features for TSL analysis are packaged within the FLASSH GUI for easy user interface along with data output in many file formats including ENDF File 7 and ACE files.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Uranium Carbide and Uranium-Metal Thermal Scattering Law Evaluations and Cross Sections [Slides]

New Uranium Carbide and Uranium Metal evaluations have been developed using the FLASSH platform. Ab initio LD/MD models converged electronic, magnetic, and dynamical properties and demonstrate good agreement with experimental data. Thermal scattering cross sections generate inelastic and elastic thermal neutron scattering libraries in FLASSH . New TSL evaluations occurred in the production of ENDF File 7 data for Uranium Carbide and Uranium Metal submitted to NNDC for ENDF/B-VIII.1 release.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1990

A radar-echo model for Mars

Researchers developed a radar-echo model for Mars based on 12.6 cm continuous wave radio transmissions backscattered from the planet. The model broadly matches the variations in depolarized and polarized total radar cross sections with longitude observed by Goldstone in 1986 along 7 degrees S. and yields echo spectra that are generally similiar to the observed spectra. Radar map units in the model include an extensive cratered uplands unit with weak depolarized echo cross sections, average thermal inertias, moderate normal refelectivities, and moderate rms slopes; the volcanic units of Tharsis, Elysium, and Amazonis regions with strong depolarized echo cross sections, low thermal inertia, low normal reflectivities, and large rms slopes; and the northern planes units with moderate to strong depolarized echo cross sections, moderate to very high thermal inertias, moderate to large normal reflectivities, and moderate rms slopes. The relevance of the model to the interpretation of radar echoes from Mars is discussed.

Thompson, T. W.↗
DOE OSTI2021

Enhancement of sub-thermal neutron flux through cold polyethylene

Total thermal neutron cross section measurements serve as the primary means of validation for thermal neutron scattering kernels, an important quantity for neutron transport calculations. In an effort to improve the quality of thermal neutron scattering kernels, researchers at Rensselaer Polytechnic Institute (RPI) designed and constructed a polyethylene based cold moderation system to enhance neutron flux below 10 meV when coupled with the Enhanced Thermal Target (ETT) at the RPI Gaerttner LINAC. The final design yielded an increase in sub-thermal neutron flux (below 10 meV) by a factor of 4.5 for a moderator temperature of 37.5 K relative to the ETT alone. A further increase to a factor of 6 is expected after a minor geometry modification and decrease in polyethylene temperature to 25 K. This novel capability will be used to conduct total thermal neutron cross section measurements from 0.0005–10 eV for different materials including moderator materials.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1981

Non-thermal O/1D/ produced by dissociative recombination of O2/+/ - A theoretical model and observational results

Thermal and nonthermal O(1D) number density profiles are calculated. The two populations are assumed to be coupled by a thermalization cross-section which determines the loss and production in the nonthermal and thermal populations, respectively. The sources, sinks and transport of the two populations are used to model volume emission rate profiles at 6300 A. The 6300 A brightness measured by the Visible Airglow Experiment is then used to establish the presence of the nonthermal population and to determine the thermalization cross-section.

Schmitt, G. A.↗
DOE OSTI2020

IRDFF-II: A New Neutron Metrology Library

High quality nuclear data is the most fundamental underpinning for all neutron metrology applications. This paper describes the release of version II of the International Reactor Dosimetry and Fusion File (IRDFF-II) that contains a consistent set of nuclear data for fission and fusion neutron metrology applications up to 60 MeV neutron energy. The library is intended to support: a) applications in research reactors; b) safety and regulatory applications in the nuclear power generation in commercial fission reactors; and c) material damage studies in support of the research and development of advanced fusion concepts. The paper describes the contents of the library, documents the thorough verification process used in its preparation, and provides an extensive set of validation data gathered from a wide range of neutron benchmark fields. The new IRDFF-II library includes 119 metrology reactions, four cover material reactions to support self-shielding corrections, five metrology metrics used by the dosimetry community, and cumulative fission products yields for seven fission products in three different neutron energy regions. In support of characterizing the measurement of the residual nuclei from the dosimetry reactions and the fission product decay modes, the present document lists the recommended decay data, particle emission energies and probabilities for 68 activation products. It also includes neutron spectral characterization data for 29 neutron benchmark fields for the validation of the library contents. Additional six reference fields were assessed (four from plutonium critical assemblies, two measured fields for thermal-neutron induced fission on 233U and 239Pu targets) but not used for validation due to systematic discrepancies in C/E reaction rate values or lack of reaction-rate experimental data. Another ten analytical functions are included that can be useful for calculating average cross sections, average energy, thermal spectrum average cross sections and resonance integrals. The IRDFF-II library and comprehensive documentation is available online at www-nds.iaea.org/IRDFF/. Evaluated cross sections can be compared with experimental data and other evaluations at www-nds.iaea.org/exfor/endf.htm. The new library is expected to become the international reference in neutron metrology for multiple applications.

IAEA IRDFF↗
DOE OSTI2024

Development of Thermal Scattering Law and Cross Sections of Hydrogen in Paraffin Wax

Paraffin wax is frequently used as a neutron moderator and shielding material. The main component of paraffin wax is straight-chain alkanes (n-alkanes). The deposition of paraffin wax is primarily attributed to the crystallization of n-alkanes. It is important to gain a deeper understanding of the mechanisms underlying the behavior of paraffin wax, which would impact the thermal scattering Law (TSL) and cross sections and affect the analysis of neutronic and critical systems. In this work, a classical molecular dynamics (CMD) simulation model was used in LAMMPS to create the TSL and cross sections at room temperature and pressure. To generate the required velocity autocorrelation functions (VACF), previously published data were used to validate the approach and models by comparing them with key model parameters. The phonon density of state (DOS) was calculated using Fourier transformation of the normalized VACF. This DOS was used as the primary input to estimate the TSL (S($a$, $β$)) and cross sections of hydrogen in paraffin wax. The TSL and cross sections of hydrogen were estimated using the Full Law Analysis Scattering System Hub (FLASSH) code. The cross section of hydrogen in paraffin wax is consistent with other hydrocarbon materials such as polyethylene with deviations due to structure in the lowest energy region.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2019

Light Ion Double-Differential Cross Section Parameterization and Results from the SHIELD Transport Code

Light ions and neutrons have been shown to make large contributions to space radiation dose equivalent for realistic shielding scenarios. Efficient and accurate calculations of light ion double-differential cross sections are required for input into space radiation transport codes. A thermal proton cross section model is developed which includes proton production from the three sources of projectile, central fireball, and target. It is shown that this three-source model is able to explain the low momentum shoulder seen in proton spectra. Using the coalescence model, the thermal proton model is used to calculate light ion double-differential cross sections employed in space radiation transport codes. The three-source model is also seen to be essential to explain the light ion shoulders, which are even more pronounced than the proton shoulders. Comparisons are also made to the cross section models used in the SHIELD transport code.

Space radiation↗
NASA NTRS2018

Light Ion Double-Differential Cross Sections for Space Radiation

Neutrons and light ions have been shown to make large contributions to space radiation dose equivalent for realistic shielding scenarios. However, there are considerable uncertainties in the calculation of light ion production. Efficient and accurate calculation of light ion double-differential cross sections are required for input into space radiation transport codes. A thermal proton cross section model is developed which includes proton production from the 3 sources of projectile, central fireball, and target. It is shown that this 3-source model is able to explain the low-momentum, small-angle shoulder seen in proton spectra. Using the coalescence model, the thermal proton model is used to calculate light ion double-differential cross sections for use in space radiation transport codes. The 3-source model is also seen to be essential to explain the light ion shoulders, which are even more pronounced than the proton shoulders. Extensive comparisons between models and experimental measurements are shown and necessary future work is discussed.

Norbury, John W.↗