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Development of nuclear data processing code FRENDY version 2

Nuclear data processing is an important interface between an evaluated nuclear data library and neutronics calculation codes. JAEA has been developed the new nuclear data processing code FRENDY from 2013. FRENDY version 1 generates the ACE files used for the continuous-energy Monte Carlo codes including PHITS, Solomon, Serpent,and MCNP and it was released as the open-source software under the 2-clause BSD license in 2019.After we released FRENDY version 1, many functions, e.g., the multi-group neutron cross-section library generation, the statistical uncertainty quantification of the probability tables for unresolved resonance cross-section, the 'perturbation' of the ACE file for uncertainty quantification, and the modification of the ENDF-6 formatted nuclear data file, have been developed. We released FRENDY version 2 including these functions. The present paper gives an overview of FRENDY and presents features of new functions implemented in FRENDY version 2. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Designing a new structure for storing nuclear data: Progress of the Working Party for Evaluation Cooperation subgroup #38

An international effort is underway to design a new structure for storing and using nuclear reaction data, with the goal of eventually replacing the current standard, ENDF-6. This effort, organized by the Working Party for Evaluation Cooperation, was initiated in 2012 and has resulted in a list of requirements and specifications for how the proposed new structure shall perform. The new structure will take advantage of new developments in computational tools, using a nested hierarchy to store data. Here, the structure can be stored in text form (such as an XML file) for human readability and data sharing, or it can be stored in binary to optimize data access. In this paper, we present the progress towards completing the requirements, specifications and implementation of the new structure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

SNL-NJOY-2016

This is a wrapper around the LANL NJOY-2016 code that interfaces with extended code capabilities and minor modification of the LANL NJOY-2016 code that supports modeling radiation damage to materials. The NJOY Nuclear Data Processing System is a modular computer code designed to read evaluated data in ENDF format, transform the data in various ways, and output the results as libraries designed to be used in various applications. The wrapper provided here permits Sandia-specific control parameters to be used in the input data file. The modifications incorporated here enhance the ability of NJOY to address material damage response functions for many materials, e.g. to include the NRT and arc-dpa forms of the damage energy in addition to the default NJOY-2016 implementation of the sharp-threshold Kinchin-Pease threshold energy treatment. All of the modifications provided here are being made available to the GitHub-based NJOY-2016 code. As useful enhancements found here are incorporated into the baseline NJOY-2016 code, they will be eliminated from this version so as to maintain our compatibility with the baseline NJOY-2016 code. SAND2020-13060 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA00035

Griffin, Patrick↗

Gamma-ray Exportable Adjustable Spectrum Evolution

An initial number of fissions on a fissile/fissionable material, defined by ENDF library availability, is used to produce an initial inventory of fission products (FPs). The FPs are decayed using full, analytical solutions to the Bateman equations to calculate the FP inventory at a user-specified time. The radiation detector, a high-purity germanium (HPGe) detector, has been modeled using every gamma-ray in the ENDF/TENDL libraries individually, and the modeled response can be multiplied by the activity of each fission product to determine a full, energy dependent detector response, including dead time. The detector response can be output as a PeakEasy (.spe) file, or as a text file. Since each radioisotope's inventory is known, the proportion to the total may be shown for each isotope, as well as many radionuclides in a user-specified energy window. Full execution and display of results takes 1-3 seconds, depending on the complexity of the input parameters.

Holschuh, ThomasV [Idaho National Laboratory (INL)↗

Total Radioisotope Yield Calculator

An initial number of fissions on a fissile/fissionable material, defined by ENDF library availability, is used to produce an initial inventory of fission products (FPs). The FPs are decayed using full, analytical solutions to the Bateman equations to calculate the FP inventory at a user-specified time. Output can contain information about activity, mass, dose rate, and gamma-ray intensities based on user-defined parameters, given as .txt or .xlsx file formats. Full execution and display of results takes 5-10 seconds, depending on the complexity of the input parameters.

Holschuh, ThomasV [Idaho National Laboratory (INL)↗

Calculator For Radioisotope Yields, Targets, And Products

An initial number of atoms in a material (by element or by isotope), defined by ENDF library availability, is used to produce an initial reaction products (RPs). The RPs are decayed using full, analytical solutions to the Bateman equations to calculate the RP inventory at a user-specified time. Since each radioisotope's inventory is known, the proportion to the total may be shown for each isotope. The total dose rate and activity is the main objective for experimenters. Built-in information about many reactors and irradiation positions is available. Full execution and display of results takes 5-10 seconds, depending on the complexity of the input parameters.

Holschuh, ThomasV [Idaho National Laboratory (INL)↗

OpenMC

OpenMC is an open source, community-developed framework for performing Monte Carlo particle transport calculations.It is capable of simulating neutron and photon transport below ~50 MeV and also includes a model for bremsstrahlung production of photons by electrons/positrons. Fixed source, k-eigenvalue, and subcritical multiplication problems can be solved. Problem geometries can be modeled either using constructive solid geometry or a CAD representation. A flexible and efficient tally system enables a wide variety of physical quantities to be tallied and analyzed. OpenMC can run in parallel using a hybrid MPI and OpenMP programming model and has been extensively tested on leadership class supercomputers. A built-in Bateman equation solver enables the modeling of material composition changes due to irradiation. One of the unique features of OpenMC is its rich, extensible Python and C/C++ programming interfaces that enable programming pre- and post-processing, multigroup cross section generation, workflow automation, multiphysics coupling, and the visualization of geometry and tally results. In addition to the core Monte Carlo transport solver and associated APIs, OpenMC includes a Python-based nuclear data interface that enables power users to inspect, modify,and perform various types of nuclear data processing on ENDF, ACE, and OpenMC¿s native HDF5 files

ROMANO, PaulK.↗

IRMA

IRMA (In)elastic Representation of Materials As S(α,β) evaluations IRMA turns one phonon model into three outputs that usually require three separate tool chains: an evaluated nuclear-data file, predicted neutron-scattering spectra, and scattering kernels for Monte Carlo transport. The three outputs draw on a single, consistent description of the material, so the evaluation, the spectroscopy that can validate it, and the transport that uses it always agree about the physics. Nuclear data. IRMA writes ENDF-6 File 7 thermal scattering evaluations on automatically constructed (α, β) grids. This part reimplements and generalizes NJOY's LEAPR: the classic kernels reproduce freshly generated NJOY2016 tapes digit for digit and published reference tapes to about 1e-4, and the generalized paths add the exact coherent one-phonon term, anisotropic Debye-Waller tensors, coherent elastic for arbitrary crystals, and a per-species partition for polyatomic materials. The tapes feed NJOY, AMPX, FUDGE, and every transport code downstream of them. Neutron spectroscopy. The irma.spectra forward model projects the same physics onto an instrument's kinematics and resolution: INS spectra for VISION and generic indirect geometries, and 2-D S(Q,E) powder maps for direct-geometry spectrometers, from a phonopy model or straight from a phonon DOS. It can be used to predict a proposed measurement before beam time; in analysis, it supplies the calculated single-scattering counterpart of a measured spectrum, from the same material description the evaluation was built from. Monte Carlo transport. The irma.ncrystal exporter writes per-temperature scattering kernels for the companion NCrystal plugin, so McStas, OpenMC, and other NCrystal-aware codes sample the same physics. The exported kernels carry the per-site anisotropic Debye-Waller tensors, keeping directional coherent-elastic physics that NCrystal's standard scalar treatment does not represent. With the same physics inside a transport code, an entire beamline becomes a virtual experiment: IRMA's end-to-end validation ran a custom McStas implementation of the ARCS spectrometer, assembled from the existing McVine and McStas models, against measured data. From a bare crystal structure. The irma mlip front end builds the phonon model itself: a structure file and a choice of potential are enough. Nine pretrained machine-learned interatomic potentials are supported, on a laptop CPU, with no first-principles calculation; an approximate phonon model for a new material costs minutes, not a DFT campaign, and the build emits prefilled inputs for all three outputs. The result is a good starting point rather than a finished evaluation: survey-quality physics with every parameter exposed for review. A converged atomistic calculation enters the same way, as a phonopy model, when higher fidelity is needed.

Ramic, Kemal [Oak Ridge National Laboratory (ORNL)↗

Discovery of AMPX Thermal Scattering Law Processing Issue for Solid Moderators

The 2020 edition of The International Criticality Safety Benchmark Evaluation Project (ICSBEP) Handbook includes a newly produced plastic-moderated evaluation, identified as PU-MET-MIXED-002 and referred to as PMM002. The 2021 edition should include another new plastic-moderated experiment, HEU-MET-THERM-004, referred to as HMT-004. These evaluations are of particular interest, as PMM-002 is moderated with polyethylene, and HMT-004 is moderated with polymethyl methacrylate (Lucite), allowing for investigation of the differences in the thermal scattering laws (TSLs) available for these materials. ENDF/B-VIII.0 includes newly produced data for 1 H-based scattering materials, including Lucite and yttrium hydride. Other available 1 H TSLs include polyethylene, light water, zirconium hydride. The unbound 1 H (free-gas) cross sections were also used. ENDF/B-VIII.0 also includes revisions made to the ENDF/B-VII.1 light water and polyethylene evaluations. Zirconium hydride was unchanged from ENDF/B-VII.1. As of this writing, there are no benchmarks included in the Verified, Archived Library of Inputs and Data (VALID) that are primarily moderated with any solid moderator, so validation that includes the PMM-002 and HMT-004 evaluations would expand the coverage to two new moderators. A study was undertaken at Oak Ridge National Laboratory with two purposes: to provide validation data based on systems that are primarily moderated with polyethylene and Lucite, and to demonstrate the reactivity changes that can result from use of different 1 H TSLs in these plastic-moderated systems. The first objective was mainly to test data and code for SCALE and AMPX, whereas the second objective was to provide useful data for practitioners on the potential variability of predicted $k_{eff}$ based on TSL changes. The use of an exactly correct TSL is often not possible given the materials involved (e.g., lubricants), but this study was intended to provide some indication of the magnitude of the changes among similar materials that can manifest through application of different TSLs in hydrogenous systems over a range of different neutron energy spectra. Unfortunately, the nominal $k_{eff}$ results exposed deviations between SCALE and Monte Carlo N-Particle (MCNP). Some of the results using different TSLs were also unexpected and difficult to explain. An investigation revealed a processing issue in AMPX that was caused by an ambiguous description of the data for incoherent elastic scattering in the ENDF manual. This issue is discussed in detail in a SCALE User Notification, and it affects some solid moderators, but it does not apply to 1 H bound in water. This issue highlights the importance of validating all TSLs used in safety analysis calculations. The remainder of this paper provides a more detailed examination of the results that triggered the investigation and a summary of the findings of that investigation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Bayesian Monte Carlo Evaluation Framework for Imperfect Nuclear Data

Bayesian evaluation of resolved resonance region (RRR) nuclear data has historically been carried out using the generalized least squares (GLS) formalism, as implemented in, e.g., SAMMY. We have recently developed a prototype of Bayesian Monte Carlo (BMC) evaluation framework, implemented using a Markov Chain Monte Carlo (MCMC) method with a Metropolis-Hastings (MH) acceptance criterion. This was done in order to remove the approximations underlying the conventional GLS evaluations, namely, the linear approximation, and the approximation that all probability density functions (PDFs) are of the normal kind. Recent works by others have used similar stochastic approaches to quantify cross section uncertainties from ENDF evaluated co-variances, and/or, from integral benchmark data, but those have not been conceived as an evaluation framework like the one presented here.

97 MATHEMATICS AND COMPUTING↗

A Verification of Flux Sensitivity Estimates Using the MCNP Tally Perturbation Tool

Nuclear data is commonly used in applications such as nuclear nonproliferation, safeguards, and criticality safety. More specifically, nuclear data is used in predictive simulation codes like the Monte-Carlo N-Particle (MCNP ® ) transport code, Serpent, and similar radiation transport codes. The improvement of nuclear data enables more precise and accurate simulations, which result in higher fidelity designs and reduced operational/procedural costs. Therefore, the improvement of nuclear data is of paramount importance across the nuclear community. Nuclear data is improved and validated through integral benchmark experiments. The design of benchmark experiments is an extensive process; therefore, these experiments are often optimized on multiple characteristics, including sensitivity to the nuclear data, during the design process. Sensitivity is a measure of how much a quantity changes due to changes in independent variables such as experimental configuration. An experimental design that has a larger sensitivity to the nuclear data of interest will have a larger impact on the accuracy and precision of the validated data. Past integral benchmark experiments have primarily used the effective multiplication factor ($k_{eff}$) as the predominant measured quantity; however, experiments designed with other quantities in mind would be able to optimize on validating different areas of the nuclear data. A primary goal of the EUCLID project is to design, constrain, and reduce compensating errors in experiments focused on quantities other than $k_{eff}$ to better validate nuclear data across the board. Currently, there is a capability in MCNP to easily calculate the sensitivity of $k_{eff}$ to specific nuclear data of numerous reactions types and isotopes (KSEN card); however, the sensitivity of other quantities must be estimated in more strenuous manners. For example, the perturbation feature (PERT card) of MCNP can be used to estimate first-order sensitivities of some response in fixed source simulations. A recent announcement revealed that the first- and second-order perturbation features in previous releases of MCNP contained a bug. It was identified that particles were being scored into the wrong energy bin. The bug is in the most recent public release (MCNP6.2); however, a patch has been added to the most up to date version (MCNP6.2.2) that has not been released publicly. A direct comparison of the PERT card results for an F4 (neutron flux averaged over a cell) tally before and after the patch are shown in figure 1. All simulations used in the sensitivity estimates in this report were performed with MCNP6.2.2. This work verifies the patched MCNP perturbation tool by comparing first order sensitivities made using the PERT card to estimates made using manual perturbation of the compact ENDF (ACE) files.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Generation of the V4.2m5 and AMPX and MPACT 51 and 252-Group Libraries with ENDF/B-VII.0 and VII.1

The evaluated nuclear data file (ENDF)/B-7.0 v4.1m3 MPACT 47-group library has been used as a main library for the Consortium for Advanced Simulation of Light Water Reactors (CASL) neutronics simulator in simulating pressurized water reactor (PWR) problems. Recent analysis for the high void boiling water reactor (BWR) fuels and burnt fuels indicates that the 47-group library introduces relatively large reactivity bias. Since the 47- group structure does not match with the SCALE 6.2 252-group boundaries, the CASL Virtual Environment for Reactor Applications Core Simulator (VERA-CS) MPACT library must be maintained independently, which causes quality assurance concerns. In order to address this issue, a new 51-group structure has been proposed based on the MPACT 47- g and SCALE 252-g structures. In addition, the new CASL library will include a 19-group structure for gamma production and interaction cross section data based on the SCALE 19- group structure. New AMPX and MPACT 51-group libraries have been developed with the ENDF/B-7.0 and 7.1 evaluated nuclear data. The 19-group gamma data also have been generated for future use, but they are only available on the AMPX 51-g library. In addition, ENDF/B-7.0 and 7.1 MPACT 252-g libraries have been generated for verification purposes. Various benchmark calculations have been performed to verify and validate the newly developed libraries.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

CSEWG 2017 Minutes

These are the minutes of the 2017 Cross Section Evaluation Working Group (CSEWG). This meeting corresponds to the 50±1th anniversary of CSEWG. The uncertainty on the anniversary reflects the fact that CSEWG was formed in 1966 yet the first ENDF library was published in 1968. Despite the uncertainty on the date of the anniversary, this meeting is an especially auspicious one: this is the last meeting before the release of ENDF/B-VIII.0. This meeting is devoted both to closing out the last open issues before releasing the library and to looking toward the future. The careful reader should note that there are no closing statements in this meeting. This is in a way symbolic of the fact that since ENDF/B is always improving, our work here will never truly be done.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

New fission heating capabilities in the NJOY2016 HEATR module

Each release of the ENDF/B library often results in the introduction of new data formats in the ENDF-6 format. With ENDF/B-VIII.0, which has been released in February 2018, new formats were added for fission neutron emission probabilities in MF6/MT18 and for allowing tabulate fission energy release components in MF1/MT458. This last option has been used for U235, U238 and Pu239 to incorporate recent experimental data for the kinetic energy of the fission fragments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NJOY2016 updates for ENDF/B-VIII.0

Each release of the ENDF/B library often results in the introduction of new data formats in the ENDF-6 format. With ENDF/B-VIII.0 [1], which was released in February 2018, new formats were added for allowing tabulated fission energy release components in the MF1/MT458 section, to allow for sub-actinide fission and non-neutron induced fission in the MF8/MT18 and MF10/MT18 sections, and to add fission neutron and gamma emission probabilities in the MF6/MT18 section [2]. Processing codes must be adapted to ensure that they are capable of using these new data, or at the very least understand the new formats. NJOY2016, the production version of the nuclear data processing code developed at Los Alamos National Laboratory is no exception to this.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Improvements in ORIGEN Resource Readers

As part of the effort to modernize the ORIGEN depletion code [1], various “resources” have been created to store the fundamental nuclear data required for ORIGEN calculations, such as fission yields, decay data, and cross sections. The resources provide a convenient interface to load the same data from various file formats. Resources can be used directly in unit conversions (e.g., the decay resource can be used to convert atoms to activity) and are the fundamental input used to create an ORIGEN library, which is a fixed data collection of a specific set of nuclides and transitions. This report focuses on the extension of the yield resource and the decay resource, which allow ENDF-formatted nuclear data files [2] to be read directly.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Neutron Capture Energies for Flux Normalization and Approximate Model for Gamma-Smeared Power

The Consortium for Advanced Simulation of Light Water Reactors (CASL) Virtual Environment for Reactor Applications (VERA) neutronics simulator MPACT has used a single recoverable fission energy for each fissionable nuclide assuming that all recoverable energies come only from fission reaction, for which capture energy is merged with fission energy. This approach includes approximations and requires improvement by separating capture energy from the merged effective recoverable energy. This report documents the procedure to generate recoverable neutron capture energies and the development of a program called CapKappa to generate capture energies. Recoverable neutron capture energies have been generated by using CapKappa with the evaluated nuclear data file (ENDF)/B-7.0 and 7.1 cross section and decay libraries. The new capture kappas were compared to the current SCALE-6.2 and the CASMO-5 capture kappas. These new capture kappas have been incorporated into the Simplified AMPX 51- and 252-group libraries, and they can be used for the AMPX multigroup (MG) libraries and the SCALE code package. The CASL VERA neutronics simulator MPACT does not include a gamma transport capability, which limits it to explicitly estimating local energy deposition from fission, neutron, and gamma slowing down and capture. Since the mean free path of gamma rays is typically much longer than that for the neutron, and the total gamma energy is about 10% to the total energy, the gamma-smeared power distribution is different from the fission power distribution. Explicit local energy deposition through neutron and gamma transport calculation is significantly important in multi-physics whole core simulation with thermal-hydraulic feedback. Therefore, the gamma transport capability should be incorporated into the CASL neutronics simulator MPACT. However, this task will be timeconsuming in developing the neutron induced gamma production and gamma cross section libraries. This study is to investigate an approximate model to estimate gammasmeared power distribution without performing any gamma transport calculation. A simple approximate gamma smearing model has been investigated based on the facts that pinwise gamma energy depositions are almost flat over a fuel assembly, and assembly-wise gamma energy deposition is proportional to kappa-fission energy deposition. The approximate gamma smearing model works well for single assembly cases, and can partly improve the gamma smeared power distribution for the whole core model. Although the power distributions can be improved by the approximate gamma smearing model, still there is an issue to explicitly obtain local energy deposition. A new simple approach or gamma transport/diffusion capability may need to be incorporated into MPACT to estimate local energy deposition for more robust multi-physics simulation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NJOY Processing of ENDF/B VIII.0 Thermal Scattering Files

“ENDF/B-VIII.0 provides a major update to the ENDF thermal scattering library. Indeed, it is nearly a completely new sub-library. Only the legacy evaluations for Al, Fe, liquid and solid methane, ortho- and para-hydrogen and deuterium and benzene and the ENDF/B-VII.1 evaluations for SiO 2 are unchanged.”

36 MATERIALS SCIENCE↗