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At least 127 records · Page 7

Qualitative trend analysis based on a mixed-integer representation

Shape constrained spline fitting is a useful method to impose prior knowledge onto flexible semi-parametric models during parameter estimation. Most typically, the function shape is imposed through order restrictions on the regression coefficients. The intended shape is considered known or selected based on heuristic rules. In this study, we present a method to estimate the optimal set of order restrictions to segment a univariate data series into episodes with distinct shapes. This is also known as the qualitative trend analysis (QTA) problem. The obtained solution uses a trade-off between lack-of-fit and model complexity. Further, our practical implementation takes inspiration from the generalized order restricted information criterion (GORIC) for inequality-constrained model selection. From this, one learns (a) that QTA can be formulated as a mixed-integer quadratic program (MIQP) and (b) that the newly proposed mixed order restricted information criterion (MORIC) enables optimal segmentation. This is illustrated through didactic case studies.

42 ENGINEERING↗

Investigating Quantum Materials with Half-Polarized Diffraction and magnetic PDF analysis at the HB-2A Neutron Powder Diffractometer

Local magnetic ordering and anisotropy is often central to the emergent behavior and subsequent functional properties in quantum materials and beyond. Neutron powder diffraction provides a straightforward yet extremely powerful technique for quantitative measurements of microscopic magnetic properties. The HB-2A powder diffractometer located at the High Flux Isotope Reactor in ORNL is traditionally utilized for long-range magnetic structure determination. Recently these capabilities have been extended to include methods aimed at accessing local magnetism: Half- polarized neutron powder diffraction (pNPD) and magnetic pair distribution function (mPDF) analysis. These two distinct techniques are possible on HB-2A due to the versatility of the instrument’s reciprocal space coverage, resolution and novel ultra-low temperature multi-sample changers that operate down to dilution refrigerator temperatures. This provides unique capabilities not found on any powder diffraction instrument and is particularly well suited to investigations of magnetic quantum materials. The development and implementation of these techniques will be discussed with a series of science case examples ranging from geometric frustrated magnets to magnetic metal-organic frameworks. Data reduction and analysis tools will be presented that enable the extraction of the local site susceptibility tensor and local spin-spin correlations in real space. Finally, potential combinations of these techniques in the form of half-polarized magnetic pair distribution function (pmPDF) analysis will be considered. Looking forward, HB-2A is undergoing a detector upgrade that will be in the user program by 2026. This will offer an order of magnitude increase in count rates to further aid the development of these often low signal measurements and provide new scientific capabilities.

Neutron Scattering↗

Joint Topology Identification and State Estimation in Unobservable Distribution Grids

Many distribution system operations (e.g., state estimation, control, fault detection/localization) rely on the assumption that the underlying topology is accurately defined. In general, topology identification is a challenging problem in distribution systems as these systems are unobservable with a very limited number of available measurements. In this paper, we tackle this problem by designing a compressive sensing framework that jointly estimates the systems states and network topology via an integrated mixed integer nonlinear program (MINLP) formulation. Here, two reformulations of the original MINLP problems are investigated. Firstly, in order to remove the nonlinearity in the MINLP formulation, a mixed integer linear programming (MILP) problem that employs auxiliary variables is derived. Furthermore, to achieve a faster solution, convex relaxation of the original formulation is derived. Finally, using a Markovian model for topology changes, prior information about system topology is used to improve topology identification particularly when a limited amount of measurements is available. Simulation results on IEEE 37-bus test feeder and IEEE 123-bus test feeder illustrate the efficiency and scalability of the proposed approaches from both state estimation and topology identification point of view (even with 30% of available data).

42 ENGINEERING↗

Reinforcement-based Program Induction in a Neural Virtual Machine

We present a neural virtual machine that can be trained to perform algorithmic tasks. Rather than combining a neural controller with non-neural memory storage as has been done in the past, this architecture is purely neural and emulates tape-based memory via fast associative weights (onestep learning). Here we formally define the architecture, and then extend the system to learn programs using recurrent policy gradient reinforcement learning based on examples of program inputs labeled with corresponding output targets, which are compared against actual output to generate a sparse reward signal. We describe the policy gradient training procedure used, and report its empirical performance on a number of smallscale list processing tasks, such as finding the maximum list element, filtering out certain elements, and reversing the order of the elements. These results show that program induction via reinforcement learning is possible using sparse rewards and solely neural computations.

Katz, Garrett E.↗

Optimising Foil Selection for Neutron Activation Systems

Abstract Neutron spectrum unfolding using activation foils is currently the primary technique planned for measuring the neutron energy spectrum at the first wall of power-generating fusion reactors. Room for improvement in the effectiveness of current foil selection was identified, and a program produced to select foils procedurally in order to maximise the accuracy of the unfolding procedure. Using Kullback–Leibler Divergence to quantify the accuracy, the spectrum unfolded by the procedurally selected set of foils is found to be more accurate than the spectrum unfolded by a set of foils used in the literature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Asymmetric ferroelectricity by design in atomic-layer superlattices with broken inversion symmetry

In atomic-layer superlattices constructed using three constituent phases, CaTiO 3 , SrTiO 3 , and BaTiO 3 , the stacking sequence of the atomic layers is found to control the symmetry of the high-temperature dielectric response. In such a superlattice when a nanostructured asymmetric strain is programmed into the lattice via the stacking order, the natural symmetry at high temperatures is removed and a polarized sample is obtained in which the polarization increases as the temperature is lowered. Here, in contrast to a ferroelectric characterized by a bistable ground state with two equal and opposite electronic polarizations, our experiments show evidence of asymmetric ferroelectric correlations that set in when such a sample becomes hysteretic below a temperature T x , with two unequal polarization states. We further show that both the magnitude and direction of this ferroelectric asymmetry can be controlled by the engineered atomic-layer stacking order and periodicity of the superlattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Corrosion Protection and Dissimilar Material Joining for Next Generation Lightweight Vehicles

The Arconic Technology Center working with Honda R&D Americas, LLC and the Ohio State University evaluated the corrosion performance of several multi-material conditions and demonstrated the production worthiness of the Resistance Spot Riveting (RSR™) process. RSR is a new technology being developed by Howmet Fastening Systems (formerly Arconic, Inc.) that employs a fastener that is installed using conventional resistance spot welding equipment to produce multi-material joints. The goal of the 3-year project was to demonstrate the use of RSR to join aluminum to steel and aluminum to carbon fiber composites on a prototype scale. Deployment of this technology would help the automotive industry achieve an additional 10 to 20% weight reduction over high strength steels. These weight-savings to the body in white generally translates to 2.5-5.0% of overall vehicle curb weight. The resulting total weight-savings could provide a 1.5% to 3.0% total improvement in fuel efficiency for vehicles that incorporate RSR for multi-material joining. The RSR technology addresses several production barriers to achieving DOE’s fuel efficiency targets including eliminating the need of additional capital for new joining technologies and the flexibility to process conventional steel and multi-material structures with the same equipment. Additionally, the trend towards ultra-high strength steels limits the availability of conventional joining technologies that can effectively process these multi-material combinations. In order to accomplish these goals, the following program milestones were completed by the team: 1) Developed RSR process parameters, producing multi-material joints for mechanical testing and corrosion assessments. 2) Conducted corrosion evaluation of RSR and baseline joints assembled between automotive type aluminum alloys, steels, and carbon fiber using several corrosion mitigation strategies. 3) Developed a production ready feed system and integrate into a robotic resistance spot welding station to simulate automotive production conditions. 4) Produced demonstration assemblies for testing and evaluation.

36 MATERIALS SCIENCE↗

Relationship Between the Marginal Probability of Failure for a CPP Test and the Recommended Corrosion Control Requirements for Hanford Double Shell Waste Tanks

The Hanford Site in Washington State currently stores millions of gallons of radioactive waste in underground, carbon steel, double shell tanks (DSTs) that were constructed between 1968 and 1986. A chemistry control and monitoring program has been established mitigate corrosion in order to extend the service life for the DSTs. The current waste temperatures in the DSTs are at historical lows (i.e., typically less than 50 °C). The previous chemistry control requirements were determined for conditions at temperatures significantly higher. SRNL undertook a statistically based investigation of the role of nitrate and halide ion (i.e., chloride and fluoride) induced pitting corrosion. The objective was to develop a comprehensive waste chemistry envelope for the simultaneous minimization of the pitting and SCC risks caused by halide and nitrate ions at the lower temperature conditions. On the basis of these tests, new chemistry control requirements were proposed and have since been implemented for pitting corrosion control.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

PRO-X Research Reactor Database Status

The PRO-X Research Reactor Database is a functioning tool that can be used to quickly view attributes of past, current, and future research reactors. It contains all data found in the IAEA Research Reactor Database and entries generated from the M3 fuel conversion program. Additionally, it can be downloaded to any computer with the ability to run Microsoft ACCESS. Several research reactor attributes visible to the user have a limited amount of information, much of which is available and vetted for entry into the database. However, the necessary resources have not been allocated to add this information to the data tables. A change management system has also been developed to track changes to the database. This would need to be incorporated into the database program prior to data table modification in order to ensure proper management of the changes.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Science & Technology Review (January/February 2023)

The vortex on this issue’s cover represents the sense of uncertainty experienced by scientists in the initial stages of exploring a new research path. The article beginning on p. 4 introduces research projects of higher technical risk conducted under Lawrence Livermore’s Disruptive Research (DR) Program, a component of the Laboratory Directed Research and Development Program. If successful, DR projects yield order-of-magnitude rewards. If DR projects fail to meet stated goals, they offer different rewards by shaping future research and investment

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

MOSCATO Development and Integration in Fiscal Year 2025: Implementation of Multiphase, Multiphysics Modeling Capabilities for Molten Salt Systems

MOSCATO (Molten Salt Chemistry and Transport) is a multiphysics code that provides high-fidelity, coupled simulations of fluid flow, heat transfer, mass transfer, chemistry, electrochemical phenomena, and alloy corrosion for molten salt systems. In FY25, significant developments were made to the code package, enhancing its capabilities for modeling all relevant phenomena within operating moltens salt reactors (MSRs). The developments and activities in FY25 included: 1. Implementation of Level-Set methods to enable modeling of single-bubble behavior in molten salts. In FY25, the Level-Set two-phase flow modeling implementation was improved to simulate single bubble behavior with molten salt media. The large density and viscosity ratios between typical gases and molten salt liquids present challenges for these types of numerical solvers. With enhancements to the pressure projection method, MOSCATO’s Level-Set solver was able to be successfully validated to experiments related to helium bubble rise in stagnant molten salt. The simulated bubble rising velocity showed reasonable good agreement with experimental measurements. The bubble shape and dynamics were also visually compared with experimental snapshots, demonstrating a good qualitative match. 2. Generation of mass transfer correlations for multiphase flow systems. To enable calculations of the tritium transport across the interface between gas bubbles and salt, we modeled high- Schmidt-number mass transfer around a sphere across a broad range of Reynolds numbers. The mesh near the sphere surface was highly refined to resolve steep concentration gradients caused by the low diffusion coefficient. Literature-based mass transfer correlations were compared with the numerical results, and modifications were proposed to improve agreement, particularly at higher Schmidt numbers. These mass transfer correlations were subsequently provided to other national laboratories to help enable high quality mass transfer simulations using lower-order solvers under development within the NEAMS program. 3. Preliminary implementation of a bubbly flow solver. To model bubbly flow in molten salt, we implemented a bubbly flow solver for void fractions less than 5%. To do so, an algebraic relative velocity model that assumes small bubbles with rapid momentum equilibration was added to MOSCATO to compute bubble velocities. Preliminary comparisons with experimental data showed reasonable agreement, and further improvements are underway. 4. Generation of mass transfer correlations for MSRE subchannel The Molten-Salt Reactor Experiment (MSRE) was a landmark historical project that demonstrated the feasibility of molten-salt reactor technology. The MSRE campaign also generated a significant body of experimental data and reports that continue to support molten-salt–related research. In this report, the MSRE core subchannel was used as the reference geometry for a mass transfer study performed with MOSCATO. The geometry and computational mesh were adapted from a previous study, providing adequate resolution for the relatively low Reynolds number in this case. Additional mesh refinement was applied to reach higher Schmidt numbers, enabling the derivation of a reliable mass-transfer correlation for the present scenario. 5. Simulations of oxygen ingressions into molten salt. In the previous fiscal year, we initiated a study to simulate oxygen ingression in stagnant salt. As oxygen enters the salt through its surface, it reacts with Ce 3+ to form solid CeO 2 and other reaction products. To more fully capture the complex diffusion-convection-reaction mechanisms, capabilities for modeling natural convection in the salt vessel were added. These were needed as the flow of the ingressed gas induced flow in the salt caused by surface shear and non-isothermal effects. With these updated physics in place, we were able to successfully reproduce the experimental results for the rate of change of CeCl 3 concentrations versus time. 6. Flow corrosion model validation. In FY24, MOSCATO’s corrosion model was validated against static corrosion experiments. In FY25, this work was extended to a flow corrosion experiment, where FLiNaK salt was driven by natural convection, with initial salt impurities to initiate corrosion. Despite uncertainties in parameters such as elemental diffusion coefficients in the alloy and unknown H + concentrations, the simulations achieved good agreement with experimental results, especially in predicting sample mass losses.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

U.S. National Accelerator R&D Program on Future Colliders

Future colliders are an essential component of a strategic vision for particle physics. Conceptual studies and technical developments for several exciting future collider options are underway internationally. In order to realize a future collider, a concerted accelerator R&D program is required. The U.S. HEP accelerator R&D program currently has no direct effort in collider-specific R&D area. This shortcoming greatly compromises the U.S. leadership role in accelerator and particle physics. In this white paper, we propose a new national accelerator R&D program on future colliders and outline the important characteristics of such a program.

43 PARTICLE ACCELERATORS↗

Software classification using phylogenetic techniques

Software, such as malware, may be classified using phylogenetic techniques. An evolutionary history of a representative set of software programs may be reconstructed to generate a reference phylogeny. Dynamic traces of the representative software programs may be obtained. The dynamic traces may include time-ordered sequences of execution commands extracted from running software binaries. Metrics may be developed using the dynamic traces. One or more unknown software programs may then be classified against the reference phylogeny using the metrics developed using the dynamic traces of the representative set of software programs.

97 MATHEMATICS AND COMPUTING↗

Evolution of Energy Efficiency Programs Over Time: The Case of Standby Power

Issued in 2001, Presidential Executive Order 13221 directed federal agencies to purchase products with low standby power, with the goal of 1) reducing energy consumption in federal facilities, and 2) drawing attention to the problem of high standby power consumption, with guidance provided by the Federal Energy Management Program (FEMP). At that time, standby power was newly recognized as an increasing building energy load. Since then, procurement of products with low standby power have been set in place in acquisition processes, and the purchasing power of the federal government continues to influence manufacturers’ design decisions related to standby power. In recent years, FEMP has shifted effort from direct manufacturer outreach for data collection, to integrating low standby requirement into broader acquisition programs including Energy Star and Electronic Product Environmental Assessment Tool (EPEAT). Another milestone has been the labeling of low standby products on the GSA Advantage website to simplify and enhance compliance. Looking forward into the program’s future, this question arises “How do we design programs over time to reflect market and technology changes, by adjusting programmatic requirements while maintaining effectiveness?” This paper discusses that question for the case of standby power, which transitioned from covering a single to multiple environmental attributes, both in the context of the program’s past and future.

Payne, CT↗

Prediction and Control of Atomic Ordering in Electrodeposited Binary Alloy Films: Direct Synthesis of L10 Magnetic Phases

Permanent magnet materials are essential components in renewable energy technology, underlying, electric vehicles, hybrids, wind turbines and more. Today commercial permanent magnets based on Nd-Fe-B exhibit an energy product of ~ 400 kJ/m 3 , capable to run wind turbines efficiently. Unfortunately, the supplies of rare-earth elements are centralized, and their availability may see volatility over time. This state of affairs stimulates the search for the search for rare-earth-free permanent magnetic materials. The L1 0 crystal structure underlines an important class of chemical ordered alloys that exhibit uniaxial magnetocrystalline anisotropy. This material has been considered an excellent candidate for rare-earth-free permanent magnets. In this program, a series of systematic experiments were performed and analysed in order to understand the effect of each. In order to synthesize L 10-Fe-Ni, one has to circumvent the sluggish kinetic and the limited driving force resulted from the low order-disorder temperature (~320°C) of the system. A strategy was found to trigger a martensitic transformation from the FCC phase to one of the non-cubic phases by high-strain methods. The body-centered tetragonal Fe-Ni obtained by this strategy was considered as a precursor of L10 Fe-Ni. The formation of BCT Fe-Ni via a displacive process was also implemented at the nanoscale by using tailored AuNi@FeNi core@shell.

36 MATERIALS SCIENCE↗

Verification of the Uniformly-Ordered Binary Decision Algorithm in Correlated-Benchmark Whisper Calculations

Whisper is a nuclear criticality safety code package that aids analysts in validation exercises by computing upper subcritical limits (USL) for applications of interest. To obtain statistically meaningful, significant, and conservative USLs, the analyst must ensure that Whisper selects a sufficient number of benchmarks that are neutronically similar to the application. Many of the available benchmarks are correlated but are currently treated as independent, leading to an artificially small sample size, as their individual information contributions will be overestimated. To aid the analyst in obtaining a sufficient sample size, prior work [2] demonstrated application of the Uniformly-Ordered Binary Decision (UOBD) algorithm in adjusting benchmark weights to account for benchmark correlations. This work provides verification of the Whisper implementation and considers the impact of updated benchmark correlations compared to those available previously. We demonstrate that the UOBD algorithm performs as expected with an analytic example. With HEU-SOL-THERM-001 cases 1 through 10 as the applications, we compare the USLs computed with benchmark correlations available in the Whisper 1.1 release only to those computed with additional benchmark correlations from DICE 2023 and demonstrate substantive differences.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Generating An Advanced Cross-section Library For HTGR Pebble Bed Depletion Calculations Using Reduced-Order Model Generation Techniques

For code development, Advanced Reactor Technologies - Gas Cooled Reactors Program (ART-GCR) rely on a collaboration with the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, but the cross sections generation and the methodology definition is part of this program area goals. Based on previous studies in FY23, the size of microscopic cross section libraries increases rapidly with the number of tabulations, requiring significant amount of memory and drastically slowing down the Griffin calculations when evaluating cross sections via the multivariate linear interpolation approach. Rising to these challenges, this work investigates constructing Reduced-order Models (ROMs) for the multi-group microscopic cross sections to accelerate the cross section evaluation in Griffin. A database of multigroup cross sections is first collected considering all possible parameters that a designer could change for optimization. Down-selection of the ROM techniques afterward shows Deep Neural Network (DNN) as the best candidate when jointly consider memory efficiency, predictive accuracy, computational cost, scalability, flexibility and ease of implementation of the algorithms in comparison to the multidimensional interpolation. This work develops a specific interface that enables the cross section predictions using pre-trained DNN models into Griffin leveraging the existing ROM capabilities. DNNs have been trained for all isotopes for use in Griffin. Preliminary Griffin testing shows that DNNs exhibit exceptional predictive accuracy and the use of DNNs provides orders of magnitude improvement in memory efficiency compared to conventional interpolation techniques. With such ROM techniques, it holds great promise to further increase the fidelity of the Pebble Bed Reactor (PBR) simulation by increasing the number of tabulations/state variables during cross section evaluation, while maintaining the computational cost affordable in Griffin.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Nuclear Science for the Manhattan Project and Comparison to Today’s ENDF Data

Nuclear physics advances in the United States and Britain from 1939 to 1945 are described. The Manhattan Project’s work led to an explosion in our knowledge of nuclear science. A conference in April 1943 at Los Alamos provided a simple formula used to compute critical masses and laid out the research program needed to determine the key nuclear constants. In short order, four university accelerators were disassembled and reassembled at Los Alamos, and methods were established to make measurements on extremely small samples owing to the initial lack of availability of enriched 235U and plutonium. I trace the program that measured fission cross sections, fission-emitted neutron multiplicities and their energy spectra, and transport cross sections, comparing the measurements with our best understanding today as embodied in the Evaluated Nuclear Data File ENDF/B-VIII.0. The large nuclear data uncertainties at the beginning of the project, which often exceeded 25% to 50%, were reduced by 1945 often to less than 5% to 10%. Uranium-235 and plutonium-239 fission cross-section assessments in the fast mega-electron-volt range were reduced following more accurate measurements, and the neutron multiplicity $\overline{v}$ increased. By a lucky coincidence of canceling errors, the initial critical mass estimates were close to the final estimated masses. Some images from historical documents from our Los Alamos archives are shown. Many of the original measurements from these early years have not previously been widely available. Through this work, these data have now been archived in the international experimental nuclear reaction data library (EXFOR) in a collaboration with the International Atomic Energy Agency and Brookhaven National Laboratory.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗