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DOE OSTI2021

MechElastic: A Python library for analysis of mechanical and elastic properties of bulk and 2D materials

We report the MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix ( C ij ) obtained from any ab-initio density-functional theory (DFT) code. The current version of this package reads the output of VASP, ABINIT, and Quantum Espresso codes (but it can be easily generalized to any other DFT code) and performs the appropriate post-processing of elastic constants as per the requirement of the user. This program can also detect the input structure's crystal symmetry and test the mechanical stability of all crystal classes using the Born-Huang criteria. Various useful material-specific properties such as elastic moduli, longitudinal and transverse elastic wave velocities, Debye temperature, elastic anisotropy, 2D layer modulus, hardness, Pugh's ratio, Cauchy's pressure, Kleinman's parameter, and Lame's coefficients, can be estimated using this program. Another existing feature of this program is to employ the ELATE package (2016) [29] and plot the spatial variation of several elastic properties such as Poisson's ratio, linear compressibility, shear modulus, and Young's modulus in three dimensions. Further, the MechElastic package can plot the equation of state (EOS) curves for energy and pressure for a variety of EOS models such as Murnaghan, Birch, Birch-Murnaghan, and Vinet, by reading the inputted energy/pressure versus volume data obtained via numerical calculations or experiments. This package is particularly useful for the high-throughput analysis of elastic and mechanical properties of materials.

2D materials↗

DOE OSTI2015

Advanced Hydrogen Turbine Development

Under the sponsorship of the U.S. Department of Energy (DOE) National Energy Technology Laboratories, Siemens has completed the Advanced Hydrogen Turbine Development Program to develop an advanced gas turbine for incorporation into future coal-based Integrated Gasification Combined Cycle (IGCC) plants. All the scheduled DOE Milestones were completed and significant technical progress was made in the development of new technologies and concepts. Advanced computer simulations and modeling, as well as subscale, full scale laboratory, rig and engine testing were utilized to evaluate and select concepts for further development. Program Requirements of: A 3 to 5 percentage point improvement in overall plant combined cycle efficiency when compared to the reference baseline plant; 20 to 30 percent reduction in overall plant capital cost when compared to the reference baseline plant; and NOx emissions of 2 PPM out of the stack. were all met. The program was completed on schedule and within the allotted budget

42 ENGINEERING↗

DOE OSTI2013

LAr1-ND: Testing Neutrino Anomalies with Multiple LAr TPC Detectors at Fermilab

This Proposal seeks to continue the development of the short-baseline neutrino oscillation program at Fermilab with the construction of the Liquid Argon Near Detector, or LArl-ND, to be located in an existing experimental enclosure 100 m from the Booster Neutrino Beam target. The physics program will contribute, in conjunction with MicroBooNE, to the in terpretation of the MiniBooNE neutrino-mode anomaly and will enable additional tests of high-$\Delta m^2$ neutrino oscillations through both disappearance and appearance searches. Leveraging the advanced design work performed for LBNE and the very recent experience of the MicroBooNE detector construction, the LArl-ND project has the potential to move forward quickly. Due to the high event rate at the near location, significant physics output can be achieved with a relatively short run. Beyond this near-term program, LArl-ND could also serve as the near detector in a three LAr TPC experiment capable of definitively addressing the existing anomalies also in antineutrinos and making precision measurements of high-$\Delta m^2$ neutrino oscillations. In addition to the physics program, LArl-ND, following the MicroBooNE model, will have a development program serving as an engineering prototype for LAr TPCs for long baseline CP-violation searches in the future (e.g.: LBNE).

Admas, C.↗

DOE OSTI2022

Experience of Migrating a Parallel Graph Coloring Program from CUDA to SYCL

We describe the experience of converting a CUDA implementation of a parallel graph coloring algorithm to SYCL. The goals are for our work to be useful to application and compiler developers by providing a detailed description of migration paths between CUDA and SYCL. We will describe how CUDA functions are mapped to SYCL functions. Evaluating the CUDA and SYCL implementations of the algorithm shows that the performance of SYCL and CUDA kernels are comparable over the test graph set on NVIDIA P100 and V100 GPUs. The SYCL program also allows for performance evaluation with the OpenCL and Level Zero interfaces and power profiling on an Intel GPU computing platform.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

2020 LANL Contributions to the BATS Test in WIPP

The DOE Office of Nuclear Energy (DOE-NE) repository research and development program seeks to provide a sound technical basis for multiple viable disposal options, increase confidence in the robustness of generic disposal concepts, and develop science and engineering tools needed to support disposal concept implementation. Sandia, Los Alamos, and Lawrence Berkeley National labs are conducting research into salt, which includes the Brine Availability Test in Salt (BATS) field test at the Waste Isolation Pilot Plant (WIPP), a DOE Office of Environmental Management facility. BATS is leveraging the existing infrastructure associated with the WIPP to advance science informing generic disposal concepts. BATS is an ongoing heated borehole experiment being conducted in the WIPP underground. The goal of this experiment is to reduce the uncertainty associated with spent nuclear fuel disposition in geologic salt formations. The BATS experiments is designed to accomplish this by increasing our understanding of brine migration in salt, assessing damaged zones from mining and drilling, simulating a post-closure environment, confirming salt properties, and providing data for model validation. Phased testing for generic salt repository R&D was proposed in 2015. Subsequently, borehole thermal testing was developed as a first step in this process. This document summarizes the work conducted on the BATS experiment during fiscal year 2020 with an emphasis on the contributions by Los Alamos National Lab.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2017

The VolturnUS 1:8 Floating Wind Turbine: Design, Construction, Deployment, Testing, Retrieval, and Inspection of the First Grid-Connected Offshore Wind Turbine in US

Volume II of the Final Report for the DeepCwind Consortium National Research Program funded by US Department of Energy Award Number: DE-EE0003278.001 summarizes the design, construction, deployment, testing, numerical model validation, retrieval, and post-deployment inspection of the VolturnUS 1:8-scale floating wind turbine prototype deployed off Castine, Maine on June 2nd, 2013. The 1:8 scale VolturnUS design served as a de-risking exercise for a commercial multi-MW VolturnUS design. The American Bureau of Shipping Guide for Building and Classing Floating Offshore Wind Turbine Installations was used to design the prototype. The same analysis methods, design methods, construction techniques, deployment methods, mooring, and anchoring planned for full-scale were used. A commercial 20kW grid-connected turbine was used and was the first offshore wind turbine in the US.

17 WIND ENERGY↗

DOE OSTI2019

Out-of-Pile Testing of Radiation Hard Optical Fibers

The work detailed in this report was supported under the In-Pile Instrumentation program for FY19. The work was conducted by researchers at Boise State University (BSU) and Idaho National Laboratory (INL). This report describes the out-of-pile testing that has been conducted to help guide sensor design and data interpretation by providing a robust understanding of out-of-pile fiber optic performance under different environmental factors. Highlighted in this report are two test configurations, transmission testing of optical fibers over a range of temperatures, and tensile testing of optical fibers identified through prior research as having potential for in-core use. The transmission temperature testing is conducted with high spectral resolution to study the influence of elevated temperatures on transmission. This testing has been conducted from room temperature up to 800ºC. The transmission testing was conducted by BSU at the Fiber Laser and Integrated photonics Research (FLaIR) laboratory. This testing will allow separation of radiation and temperature effects during in-core testing and allow for a more thorough understanding of radiation effects on fiber sensors. The tensile testing of optical fibers was conducted to provide a baseline for the strength of fiber optics. The fragile nature of glass fibers is a limitation in the deployment of fiber optics. Furthermore, intrinsic fiber optic sensors such as Fiber Bragg Gratings (FBG) add defects or damaged areas to the fiber which reduce its strength and can lead to broken sensors if not handled with care. The thermo-mechanical test facility enables the ability to quantitatively measure the strength of fibers with and without FBG’s over a temperature range. This information will be used to determine which types of FBG’s, and other sensors, are likely to survive the installation process. These tests will also be used to characterize the potential measurement range of fiber based strain sensors. The tensile testing was completed at INL in the HTTL Fiber Optics and Ultrasonic Technologies (FOUT) laboratory. Pure silica core (PSC) optical fibers have been shown to perform well in harsh environments. Transmission testing and tensile testing showed little change in fiber dynamic strength and transmission with elevated temperatures. There was no significant weakening of the fiber for temperatures up to 200ºC. Transmission at 1550 nm (a common wavelength used for optical sensors) showed minimal changes up to 800ºC with some improvement after 12 hours of annealing at 800ºC. This indicates that PSC optical fiber is a good candidate for in-pile testing.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2026

AGR-5/6/7 Ceramography Report

The Advanced Gas Reactor (AGR) Fuel Development and Qualification Program was established in 2002 to conduct research and development on tri-structural isotropic (TRISO)-coated particle fuel for High Temperature Gas-cooled Reactors (HTGRs). All AGR irradiations have been completed: AGR-1 (Collin 2015), AGR-2 (Collin 2014), AGR-3/4 (Collin 2016) and AGR-5/6/7 (Pham 2021). The objectives of each program are presented in Figure 1.1. The purpose of the AGR-5/6/7 program was to provide a baseline fuel qualification data set to support licensing, deployment, and operation of HTGRs in the United States. To achieve these goals, the program includes fuel fabrication, irradiations of TRISO fuels and high-temperature materials, safety testing and post-irradiation examination (PIE), fuel performance modeling, and fission product (FP) transport (Sharp 2020). The AGR-5/6/7 work continues as a final irradiation program of the Advanced Reactor Technologies (ART) program, that began in February 2018 and ended in July 2020. The AGR-5/6/7 fuel compacts were irradiated for a total of approximately 360.9 effective full power days (EFPDs) (Stempien 2023), resulting in final burn-up values, on a per-compact basis, ranging from 5.66% to 15.26% fissions per initial heavy metal atom (FIMA), and fast fluence values ranging from 1.62×1025 n/m2 to 5.55×1025 n/m2 (E >0.18 MeV) (Stempien 2022)

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2013

Status of the Combined Third and Fourth NGNP Fuel Irradiations In the Advanced Test Reactor

The United States Department of Energy’s Next Generation Nuclear Plant (NGNP) Advanced Gas Reactor (AGR) Fuel Development and Qualification Program is irradiating up to seven low enriched uranium (LEU) tri-isotopic (TRISO) particle fuel (in compact form) experiments in the Advanced Test Reactor (ATR) located at the Idaho National Laboratory (INL). These irradiations and fuel development are being accomplished to support development of the next generation reactors in the United States. The experiments will be irradiated over the next several years to demonstrate and qualify new TRISO coated particle fuel for use in high temperature gas reactors. The goals of the experiments are to provide irradiation performance data to support fuel process development, to qualify fuel for normal operating conditions, to support development and validation of fuel performance and fission product transport models and codes, and to provide irradiated fuel and materials for post irradiation examination (PIE) and safety testing. The experiments, which will each consist of several independent capsules, will be irradiated in an inert sweep gas atmosphere with individual on-line temperature monitoring and control of each capsule. The sweep gas will also have on-line fission product monitoring on its effluent to track performance of the fuel in each individual capsule during irradiation. The first experiment (designated AGR-1) started irradiation in December 2006 and was completed in November 2009. The second experiment (AGR-2) started irradiation in June 2010 and is currently scheduled to be completed in September 2013. The third and fourth experiments have been combined into a single experiment designated (AGR-3/4), which started its irradiation in December 2011 and is currently scheduled to be completed in April 2014. Since the purpose of this combined experiment is to provide data on fission product migration and retention in the NGNP reactor, the design of this experiment is significantly different from the first two experiments, though the control and monitoring systems are extremely similar. The design of the experiment will be discussed followed by its progress and status to date.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2016

Identification of the key pathway of oxazolinoanthracyclines mechanism of action in cells derived from human solid tumors

Oxazolinodoxorubicin (O-DOX) and oxazolinodaunorubicin (O-DAU) are novel anthracycline derivatives with a modified daunosamine moiety. In the present study, we evaluated the cytotoxicities, genotoxicities and abilities of O-DOX and O-DAU to induce apoptosis in cancer cell lines (SKOV-3; A549; HepG2), and compared the results with their parent drugs. We assessed antiproliferative activity by MTT assay. We evaluated apoptosis-inducing ability by double-staining with fluorescent probes (Hoechst 33258/propidium iodide), and by determining expression levels of genes involved in programmed cell death by reverse transcription-polymerase chain reaction. Genotoxicities of the compounds were tested by comet assays. Oxazolinoanthracyclines demonstrated high anti-tumor activity. O-DOX had significantly higher cytotoxicity, apoptosis-inducing ability, and genotoxicity compared with parental doxorubicin (DOX) in all tested conditions, while O-DAU activity differed among cell lines. The mechanism of oxazoline analog action appeared to involve the mitochondrial pathway of programmed cell death. These results provide further information about oxazoline derivatives of commonly used anthracycline chemotherapy agents. O-DOX and O-DAU have the ability to induce apoptosis in tumor cells. - Highlights: • Substituted amino group increased the anticancer activity of anthracyclines. • Mitochondrial apoptotic pathway seems to be involved in the mechanism of action. • Favorable biological properties of oxazoline derivatives were confirmed.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

Strengthening LLNL Missions through Laboratory Directed Research and Development in High Performance Computing

High performance computing (HPC) has been a defining strength of Lawrence Livermore National Laboratory (LLNL) since its founding. Livermore scientists have designed and used some of the world’s most powerful computers to drive breakthroughs in nearly every mission area. Today, the Laboratory is recognized as a world leader in the application of HPC to complex science, technology, and engineering challenges. Most importantly, HPC has been integral to the National Nuclear Security Administration’s (NNSA’s) Stockpile Stewardship Program—designed to ensure the safety, security, and reliability of our nuclear deterrent without nuclear testing. A critical factor behind Lawrence Livermore’s preeminence in HPC is the ongoing investments made by the Laboratory Directed Research and Development (LDRD) Program in cutting-edge concepts to enable efficient utilization of these powerful machines. Congress established the LDRD Program in 1991 to maintain the technical vitality of the Department of Energy (DOE) national laboratories. Since then, LDRD has been, and continues to be, an essential tool for exploring anticipated needs that lie beyond the planning horizon of our programs and for attracting the next generation of talented visionaries. Through LDRD, Livermore researchers can examine future challenges, propose and explore innovative solutions, and deliver creative approaches to support our missions. The present scientific and technical strengths of the Laboratory are, in large part, a product of past LDRD investments in HPC. Here, we provide seven examples of LDRD projects from the past decade that have played a critical role in building LLNL’s HPC, computer science, mathematics, and data science research capabilities, and describe how they have impacted LLNL’s mission.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

2015 Stewardship Science Academic Programs Annual

The Stockpile Stewardship Academic Programs (SSAP) are essential to maintaining a pipeline of professionals to support the technical capabilities that reside at the National Nuclear Security Administration (NNSA) national laboratories, sites, and plants. Since 1992, the United States has observed the moratorium on nuclear testing while significantly decreasing the nuclear arsenal. To accomplish this without nuclear testing, NNSA and its laboratories developed a science-based Stockpile Stewardship Program to maintain and enhance the experimental and computational tools required to ensure the continued safety, security, and reliability of the stockpile. NNSA launched its academic program portfolio more than a decade ago to engage students skilled in specific technical areas of relevance to stockpile stewardship. The success of this program is reflected by the large number of SSAP students choosing to begin their careers at NNSA national laboratories.

Stone, Terri↗

DOE OSTI2013

Space and Defense Power Systems Maintenance Plan

Los Alamos National Laboratory (LANL) has more than forty years of experience in developing, characterizing, testing, and manufacturing plutonium-238 ( 238 Pu) heat sources. The LANL heat source program has made significant contributions to the United States space, defense, and national security missions, as well as the nuclear-powered artificial heart program. Currently, the Office of Space and Defense Power Systems (SDPS), located in the Nuclear Energy Group (NE-75), funds LANL for the infrastructure and processes used to store, recover, manufacture, and test 238 PuO 2 heat sources. LANL is an approved supplier of the General Purpose Heat Source (GPHS), which is a 238 PuO 2 Fueled Clad designed to provide 62.5 thermal watts. The Light Weight Radioisotope Heater Unit (LWRHU) is another 238 PuO 2 fueled heat source manufactured at LANL. The LWRHU is designed to provide one thermal watt in various locations on a spacecraft. LANL also supports the manufacture of other heat sources for various customers.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2016

Fabrication and testing of U–7Mo monolithic plate fuel with Zircaloy cladding

The Materials Management and Minimization program is developing fuel designs to replace highly enriched fuel with fuels of low enrichment. In the most challenging cases, U–(7–10wt%)Mo monolithic plate fuel are proposed. The chosen design includes aluminum-alloy cladding, which provides some challenges in fabrication and fuel/cladding interaction in service. We investigated zircaloy cladding, specifically Zry–4as an alternative cladding, and development of a fabrication method was performed by researchers with the Comisión Nacionalde Energia Atómica (CNEA) in Argentina, resulting in test fuel plates (Zry–4 clad U–7Mo) which were subsequently tested in the Advanced Test Reactor in Idaho. Because Zry–4 and U–(7–10)Mo have similar high-temperature mechanical properties, fabrication was simplified in that the fuel foil and cladding could be co-rolled and bonded. The challenge was to prevent a thermal-expansion mismatch which could destroy the fuel/cladding bond before complete bonding was achieved; the solution was to prevent the composites from cooling significantly between roll passes. Our final product performed very well in-reactor, showing good bonding, very little fuel/cladding interaction, either from fabrication or in-reactor testing, and little swelling, especially no detectable heterogeneous bubble formation at the fuel/cladding interface tested to a fission density of up to 2.54E+21

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2015

Comparison between the Strength Levels of Baseline Nuclear-Grade Graphite and Graphite Irradiated in AGC-2

This report details the initial comparison of mechanical strength properties between the cylindrical nuclear-grade graphite specimens irradiated in the second Advanced Graphite Creep (AGC-2) experiment with the established baseline, or unirradiated, mechanical properties compiled in the Baseline Graphite Characterization program. The overall comparative analysis will describe the development of an appropriate test protocol for irradiated specimens, the execution of the mechanical tests on the AGC-2 sample population, and will further discuss the data in terms of developing an accurate irradiated property distribution in the limited amount of irradiated data by leveraging the considerably larger property datasets being captured in the Baseline Graphite Characterization program. Integrating information on the inherent variability in nuclear-grade graphite with more complete datasets is one of the goals of the VHTR Graphite Materials program. Between “sister” specimens, or specimens with the same geometry machined from the same sub-block of graphite from which the irradiated AGC specimens were extracted, and the Baseline datasets, a comprehensive body of data will exist that can provide both a direct and indirect indication of the full irradiated property distributions that can be expected of irradiated nuclear-grade graphite while in service in a VHTR system. While the most critical data will remain the actual irradiated property measurements, expansion of this data into accurate distributions based on the inherent variability in graphite properties will be a crucial step in qualifying graphite for nuclear use as a structural material in a VHTR environment.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2022

Q-POP-Thermo: A general-purpose thermodynamics solver for ferroelectric materials

We report that Q-POP-Thermo is a program designed to compute thermodynamic monodomain equilibrium states and their properties for ferroelectric single crystals and thin films based on the Landau-Ginzburg-Devonshire (LGD) Theory. Utilizing symbolic manipulation with the SymPy Library, the governing equations along with appropriate boundary conditions are solved for speedy minimization of the free energy of a crystal. Utilizing the popular Differential Evolution algorithm, with appropriate hybridization, multiple phase diagrams, such as the pressure-temperature phase diagram for bulk single crystals and the common strain-temperature phase diagram for monodomain thin-film systems can be readily generated. Furthermore, a variety of material properties of stable ferroelectric phases, including dielectric, piezoelectric, and electrocaloric properties, can simultaneously be calculated. Validation studies are presented for both thin-film and single crystal systems to test the effectiveness and capability of the open-source program.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Used Fuel Testing Transportation Model

This report identifies shipping packages/casks that might be used by the Used Nuclear Fuel Disposition Campaign Program (UFDC) to ship fuel rods and pieces of fuel rods taken from high-burnup used nuclear fuel (UNF) assemblies to and between research facilities for purposes of evaluation and testing. Also identified are the actions that would need to be taken, if any, to obtain U.S. Nuclear Regulatory (NRC) or other regulatory authority approval to use each of the packages and/or shipping casks for this purpose.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Exploring the Nature of Neutrinos with the Deep Underground Neutrino Experiment (DUNE)

The Deep Underground Neutrino Experiment (DUNE) is a next-generation experimental program designed to study the behaviour of neutrino oscillation. DUNE will utilize a neutrino beam originating at Fermilab, near Chicago, and will leverage a detector at Fermilab (Near Detector) and a detector 1300 km away in South Dakota (Far Detector), south of Saskatchewan. In the first phase of DUNE, its Far Detector will comprise of two 10,000 ton (fiducial) liquid argon (LAr) time-projection chamber (TPC) modules – powerful tracking calorimeter detectors – placed nearly a mile underground. With this large, sensitive, underground detector, DUNE aims to collect a high statistics and pure sample of neutrinos at the Far Detector. This setup also offers the potential to study non-beam physical processes via e.g. neutrinos produced in the atmosphere, supernova neutrino bursts, and/or solar neutrinos, etc. A second phase will aim to add more detector mass and expand the program. The Near Detector will consist of a LAr TPC module as well: critical to constraining systematic uncertainties in the oscillation analysis. However, this LAr TPC will have a novel design using a pixel-based readout instead of the traditional wire-based readout. This and the segmentation of the LAr TPC into multiple units are crucial in mitigating the high multiplicity of neutrino interactions expected in any readout window given its proximity to the beam. The Near Detector will feature additional components and capability beyond the LAr TPC, allowing one to deeply characterize the neutrino flux. Due to the complexity of this experimental program, several smaller-scale prototype detectors have been operating to test, validate, and improve both the technical designs and software for processing and analyzing events. By operating in charged particle test beams or neutrino beams, several of the prototypes are also capable of producing valuable results. Canadian institutions are involved in the realization of the DUNE through efforts with both the Near and Far Detectors and prototypes. DUNE is anticipated to begin operating near the end of this decade/the beginning of the next. This talk will focus on the overall DUNE program, for example its ultimate plans, status, and the efforts with prototypes.

Howard, Bruce [York U., Canada; Fermilab]↗