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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 361 records · Page 20

Evolution of the SLATE linear algebra library

SLATE (Software for Linear Algebra Targeting Exascale) is a distributed, dense linear algebra library targeting both CPU-only and GPU-accelerated systems, developed over the course of the Exascale Computing Project (ECP). While it began with several documents setting out its initial design, significant design changes occurred throughout its development. In some cases, these were anticipated: an early version used a simple consistency flag that was later replaced with a full-featured consistency protocol. In other cases, performance limitations and software and hardware changes prompted a redesign. Sequential communication tasks were parallelized; host-to-host MPI calls were replaced with GPU device-to-device MPI calls; more advanced algorithms such as Communication Avoiding LU and the Random Butterfly Transform (RBT) were introduced. Early choices that turned out to be cumbersome, error prone, or inflexible have been replaced with simpler, more intuitive, or more flexible designs. Applications have been a driving force, prompting a lighter weight queue class, nonuniform tile sizes, and more flexible MPI process grids. Of paramount importance has been building a portable library that works across several different GPU architectures – AMD, Intel, and NVIDIA – while keeping a clean and maintainable codebase. Here we explore the evolving design choices and their effects, both in terms of performance and software sustainability.

Gates, Mark↗

A Co-Registered In-Situ and Ex-Situ Dataset of Electrical, Acoustic, and CT Characteristics from Wire Arc Additive Manufacturing Process

Recent progress in sensing techniques and data analytics tools have significantly accelerated the development of Wire Arc Additive Manufacturing (WAAM) systems. This data centric approach emphasizes leveraging available data throughout the production process to optimize performance. Integration of extensive data analysis provides the opportunity to improve precision, reduce waste, and enhance the quality of produced parts. This method relies on AI/ML models and optimization techniques, which are developed using the data collected from various sources, including in-situ sensors, ex-situ imaging, and manufacturing process parameters. The quality and diversity of this data, along with the alignment between different data streams (achieved through spatiotemporal registration) are critical for the successful development of AI/ML and optimization models. In this work, we present a spatiotemporally registered dataset generated during the WAAM process of deposition of a rectangular block. The dataset includes the comprehensive description of deposition process, process parameters, in-situ collected welding characteristics, acoustic data, and X-Ray Computed Tomography analysis data for the build. Dataset A Co-Registered In-Situ and Ex-Situ Dataset of Electrical, Acoustic, and CT Characteristics from Wire Arc Additive Manufacturing Process has arisen under UT-Battelle, LLC’s Prime Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy (DOE) to manage and operate the Oak Ridge National Laboratory. UT-Battelle, LLC will not assert any rights under United States law or under the Prime Contract it has in the dataset against any user of the dataset, including any copyrights or patent rights. UT-Battelle, LLC requests that attribution to the dataset is provided as academically appropriate.

42 ENGINEERING↗

Global optimization of multicomponent oxide catalysts for OER/ORR

This award allowed Massachusetts Institute of Technology to demonstrate a number of key objectives. The focus of the project was on building a machine learning (ML) enhanced tools to accelerate the development of catalysts that promote the oxygen evolution reaction (OER) or the oxygen reduction reaction (ORR).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Solar Prize Round 5 Software Track: Abbreviated Final Technical Report

Solar Prize Round 5 launched two simultaneous tracks, the Hardware Track and the Software Track, to introduce software innovations into the Solar Prize for the first time. The primary goal of the prize is to accelerate the development, validation, and commercialization of innovative solar software solutions that will increase the competitiveness of the U.S. solar industry. This is accomplished with three escalating challenges, called the Ready!, Set!, and Go! Contests, where teams work to develop their concept from idea to potentially marketable product in less than one year. Competitors also have the option to compete in a Justice, Equity, Diversity, and Inclusion (JEDI) Contest, which recognizes solutions that enable underserved communities in the United States to overcome systemic solar barriers and share equitably in the societal benefits of solar deployment. The Prize concluded by awarding 2 final winners the Go! Contest prize and a 3rd winner to the JEDI Contest prize in the Software Track, after competing in the prize for a year and demonstrating their success through each phase.

14 SOLAR ENERGY↗

Preliminary Results on Process Modeling Tools for Determining Variability in Additively Manufactured Stainless Steel 316 Parts

The Advanced Materials and Manufacturing Technologies program aims to accelerate the development, qualification, demonstration, and deployment of advanced materials and manufacturing technologies to enable reliable and economical nuclear energy. However, the distinct characteristics of additive manufacturing (AM) materials, stemming from their unique processing history, microstructure, and properties, pose significant challenges for the qualification and certification of nuclear components. These challenges primarily arise from component-scale variations in microstructure and properties influenced by local process conditions and geometry, which affect thermal history, melt pool dynamics, and microstructure evolution. Computational modeling tools can play a crucial role in predicting and controlling this variability. This report presents preliminary results on process modeling tools designed to predict microstructure variability in additively manufactured stainless steel 316 parts. It details the software packages and physical modeling approaches employed to simulate an AM component within an automated process modeling workflow. Initial results are demonstrated through comparisons between predicted microstructures and experimental measurements across various representative processing conditions. The report concludes by discussing the challenges inherent in process modeling of AM components and outlines a plan for future development needs.

36 MATERIALS SCIENCE↗

Assessing Accelerator Library Integration in MOOSE

MOOSE is a general purpose open source multiphysics framework supporting native finite element and finite volume discretizations as well and wrapping other libraries providing arbitrary computational capabilities. Due to its generality, it has experienced significant success. However, with recent changes in the landscape of computer architectures, most notably the growth of GPU computing, MOOSE must assess new technologies or else risk alienating customers interested in the benefits these technologies can offer. In that vein we have assessed multiple accelerator libraries developed through the ECP project, including Kokkos, libCEED, and MFEM, and present our evaluation of these libraries as candidates for incorporation into the MOOSE framework.

97 MATHEMATICS AND COMPUTING↗

Phase-Field Modeling of Thermally-Grown Oxide and the Induced Damage Evolution in Environmental Barrier Coatings

The advent of next-generation hydrogen-based engines necessitates materials capable of withstanding temperatures beyond the reach of current superalloys. SiC-based ceramic matrix composites, augmented with environmental barrier coatings (EBCs), present a promising materials solution. Given the active search for effective and durable EBCs, there is a pressing need for modeling tools to understand and predict damage evolution in these materials to help accelerate their development. This study introduces a phase-field model (PFM) designed to simulate the critical role of thermally grown oxides (TGO) in the degradation and failure of EBCs. The model accounts for the severe volume expansion due to oxidation, alongside phase transformations and microstructural evolution during thermal cycling, offering a comprehensive view of the damage processes. Simulation results are validated against experimental findings reported in the literature, establishing the model's potential as a significant tool for understanding and improving the resilience of EBCs in cyclic oxidative environments.

Cheng, Tianle↗

Coupled Gel/Seeded Growth of Cs2AgBiBr6 Single Crystals for Radiation Detection

Abstract— The all-inorganic lead free Cs2AgBiBr6 perovskite represents a highly promising environment-friendly radiation detector material. The first attempt to grow Cs2AgBiBr6 single crystals using the unique gel growth method is reported in this study. This technique enables controlled reagent diffusion in a gel medium at room temperature, fostering the growth of visible single crystals. It offers advantages over conventional methods, leading to fewer equilibrium and non-equilibrium defects and simplified execution. Interestingly, the as-grown crystals exhibited variations in size and colors within the gel matrix, indicating the influence of Bi solutes in Bi-poor and Bi-rich Cs2AgBiBr6 crystals. Once the crystals were confirmed by powder xray diffraction, a series of comprehensive material characterizations was performed. The resistivity of Cs2AgBiBr6 single crystals was measured at 1.12x107 Ω•cm. Trap density analysis yielded a value of 2.82 x1010 cm-3. The charge carrier mobility was determined to be 32.9 cm2V-1S-1, suggesting the suitability for radiation detector applications. Additional growth optimization is going on and further characterization will be reported during the presentation. Our work helps accelerate the development of lead-free perovskite materials toward radiation detector applications.

James, Ralph B.↗

Evaluating a Commercial Dynamic Line Rating Software with the National PMU Dataset

To accelerate the development of data-driven applications for power systems, the Department of Energy (DOE) supported the collection and curation of a synchrophasor dataset spanning two years of observations from transmission utilities across the US. This National PMU Dataset (NPDS) was anonymized and distributed to awardees of a DOE research grant under nondisclosure agreements (NDAs) but has also been retained at PNNL to enable further research. Agreements with data contributors prevent the data from being shared outside the organization. However, establishing a blind research validation methodology is envisioned to maximize the value proposition of the NPDS. In this validation strategy, researchers may share algorithms/software (potentially as executables to protect intellectual property) with PNNL, and PNNL will share feedback about the software’s performance on subsets of the NPDS. Such a blind methodology ensures that sensitive information about critical infrastructure remains protected, but the value of the NPDS can be extended to research beyond PNNL. Through iterative feedback, the algorithms may be tweaked to address real-world artifacts. As the NPDS data is temporally and geographically diverse, it may capture features absent in smaller datasets used during the development of the algorithm under test. This report presents lessons learned from applying the blind validation methodology to LineID™, a synchrophasor-based dynamic line rating software developed by Topolonet Corporation. Improvements made to the software through iterative feedback, limitations of the validation methodology, as well as how the limitations of the NPDS affected the evaluation process are discussed. Observations indicate that the proposed validation methodology can be valuable for evaluating other tools in the future.

97 MATHEMATICS AND COMPUTING↗

SIREN: Scaling Ion-Traps by REquiring iNnovative Heterogenous Integration

The SIREN (Scaling Ion Traps by Requiring iNnovative heterogenous integration) project explores the feasibility of heterogeneous integration (HI) as a transformative approach to scaling ion traps, a critical technology for advancing quantum computers and atomic clocks. Traditional ion trap architectures face significant challenges in scalability due to limitations in optical access, fabrication techniques, and material constraints. SIREN addresses these challenges by leveraging HI, which combines different materials and fabrication processes to create more complex and efficient ion trap structures. HI integrated structures can be manufactured without compromising the process to maintain compatibility to ion traps. This project focuses on integrating a separately fabricated waveguide with a fully functional ion trap. The respective alignment between the pieces needs to be accurate to less than 2 µm to ensure that the light from the waveguide can overlap with the trapping region. The fine alignment must also be maintained through an ultra-high vacuum bake, a critical step in preparing an ion trap experiment. The project's outcomes suggest that heterogeneous integration is a promising pathway for overcoming current scalability barriers, paving the way for the next generation of quantum technologies. SIREN's findings contribute significantly to the field, offering a scalable solution that could accelerate the development of practical quantum computers and highly accurate atomic clocks.

42 ENGINEERING↗

2019 Budget Request for the DOE Computational Science Graduate Fellowship (CSGF) Grant

The Department of Energy Computational Science Graduate Fellowship (DOE CSGF) is necessary to meet the continual challenging national workforce needs that arise as computational science and engineering problems continue to grow in scope and complexity. Computational science and engineering (CSE) is a multidisciplinary approach that uses scientific computing to solve practical problems methods and to supply technical tools across the scientific discovery spectrum. In particular, the DOE CSGF emphasizes high-performance computing (HPC) that enables CSE that advances science and engineering in directions important to the DOE and the economy in general. Over the past half-century, HPC has been an essential tool for DOE’s success. During this period, important missions, such as nuclear stockpile stewardship, have turned to HPC as an essential technology. Entire science disciplines, such as biology and cosmology, have been transformed through the augmentation of scientific observation via HPC. At government laboratories and in industry, DOE CSGF alumni are helping push traditional HPC boundaries while contributing to discoveries in high-energy physics, renewable energy, fusion-reactor design, additive manufacturing, nanomaterials for next-generation batteries and transistors, and turbine and advanced nuclear reactor modeling. In addition, HPC is used to address national health needs that will eventually point to cures both by helping cancer researchers manage and analyze huge troves of data, by simulating biological mechanisms, and by accelerating drug development — including continuing to rise to the challenge of pandemic-related research. A 2023 report from the ASCAC Subcommittee on American Competitiveness and Innovation to the ASCR office, “Can the United States Maintain Its Leadership in High-Performance Computing?” says of the Program, “The CSGF program provides a barometer for disciplines that will be of interest to future DOE computing.” An explosion in scientific and technological data has driven the need for increasingly sophisticated HPC to transform those data into scientific understanding. With access to more and more data and the proliferation of HPC, Machine Learning and Artificial Intelligence are experiencing a renaissance, complementing the now well-established use of computational simulation. Indeed, in its September 2020 subcommittee report on “AI/ML, Data Intensive Science and High-Performance Computing”, the DOE Advanced Scientific Computing Advisory Committee (ASCAC) explicitly called for a fellowship program to train computational and data scientists to tackle exascale and data-intensive computing challenges. This collaboration of empirical and theory-based modeling will increasingly inform federal policymakers whose decisions affect American society and future generations, and it requires highly skilled and intellectually agile computational scientists who can support the fast-moving DOE National Laboratory research environment. In fact, the DOE CSGF program has explicitly and consistently addressed this need.

97 MATHEMATICS AND COMPUTING↗

CABLE Stage 3 – Ultra‐High Strength/Highly Conductive Al Alloys

This work is to be conducted in support of the CABLE Conductor Manufacturing Prize Program awarded by NREL. The intent is to connect competitor teams with national laboratories that can help accelerate the development of innovative solutions and products. Teams who receive CABLE Prize awards are eligible to utilize vouchers at national laboratories to advance their ideas. NanoAL LLC has been awarded a voucher to utilize at Ames National Laboratory. Ames National Laboratory will perform a scale‐up trial of Nano 6000‐T9 to evaluate and optimize the heat treatment and other processing variables to validate the lab‐scale work done at NanoAL. The final processing schedule will be used to fabricate the submission samples for the Stage 3 contest. All work will be supported by mechanical and electrical conductivity testing be performed by Ames.

36 MATERIALS SCIENCE↗

Phase Field Modeling of Chemical Reaction Related Damage Evolution in Environmental Barrier Coatings

The advent of next-generation engines necessitates materials capable of withstanding temperatures beyond the reach of current superalloys. SiC-based ceramic matrix composites, augmented with environmental barrier coatings (EBCs), present a promising materials solution. Given the active search for effective and durable EBCs, there is a pressing need for modeling tools to understand and predict damage evolution in these materials to help accelerate their development. This study introduces a phase-field model (PFM) designed to simulate the thermally grown oxides (TGO) and phase transformation in the degradation and failure of EBCs. The model accounts for the severe volume expansion due to oxidation, alongside phase transformations and porosity evolution during thermal cycling, offering a comprehensive view of the damage processes. Simulation results are validated against experimental findings reported in the literature, establishing the model's potential as a significant tool for understanding and improving the resilience of EBCs in cyclic oxidative environments.

fast-diffusion path↗

Uncertainty Quantification of Fatigue Behavior of Rough AM Surfaces and Microstructures to Enable Hydrogen Gas Turbine Combustion

Modification of fossil-fueled industrial gas turbines to accept no/low carbon fuels (Hydrogen, H2/natural gas blends) is a significant undertaking. Successful deployment of this technology sits at the intersection of three design criteria (1) new functional fuel injectors that can burn these fuels, (2) manufacturability to meet cost and time-to-market targets, and (3) durability in the harsh environment of an operating turbine. Additive manufacturing (AM) provides accelerated product development. However, uncertainty remains around the durability of parts with rough AM surfaces. A fully experimental approach towards quantifying fatigue performance of rough AM microstructures is costly and laborious. Instead, Solar Turbines Incorporated (Solar) proposes the use of a crystal plasticity finite element (CPFE) model to quantify the factors that drive AM surface fatigue behavior. Solar will use the CPFE results, along with targeted experimental data, to train a computationally efficient surrogate model that can be incorporated into existing turbine part lifing methods.

08 HYDROGEN↗

Final Technical Report for Solar Prize Round 6

Solar Prize Round 6 had the primary goal to accelerate the development, validation, and commercialization of innovative solar software solutions that will increase the competitiveness of the U.S. solar industry. This is accomplished with three escalating challenges, called the Ready!, Set!, and Go! Contests, where teams work to develop their concept from idea to potentially marketable product in less than one year. Competitors also have the option to compete in a Justice, Equity, Diversity, and Inclusion (JEDI) Contest, which recognizes solutions that enable underserved communities in the United States to overcome systemic solar barriers and share equitably in the societal benefits of solar deployment. The Prize concluded by awarding 2 final winners the Go! Contest prize and 1 of those same winners the Go! Contest JEDI prize after competing in the prize for a year and demonstrating their success through each phase.

14 SOLAR ENERGY↗

Organic Direct-Bonded-Copper-Based Rapid Prototyping for Silicon Carbide Power Module Packaging

Silicon carbide (SiC) power devices are playing ever- growing roles in high-power-density power electronics converters by offering benefits such as high voltage rating, fast transients, and high thermal performance. Organic direct-bonded copper (ODBC)-based packaging, due to its ductility and ease of han- dling, allows the possibility of a more flexible layout design that may better tap the potential of SiC benefits. In this work, an ODBC-based prototyping routine is developed that accelerates the iterations of packaging layout design with low cost. The properties of ODBC and its handling are briefly introduced, and tools and fabrication steps are explained. Following this routine, a 1.2-kV SiC half-bridge power module is designed and fabricated with the focus on sub-nanohenry ultra-low loop inductance. Simulation and experimental validation are also conducted.

25 ENERGY STORAGE↗

Unveiling the Hidden Evolution of Crystal Defects and Disorder in Energy Materials

Control of point defects and disorder in functional thin films and 2D materials is critical to realizing their full potential in applications ranging from energy storage to advanced electronics. However, these phenomena are often poorly understood, difficult to characterize, and challenging to direct with precision. This presentation explores emerging multi-modal computer vision to decipher and predict order in materials across multiple length scales in the electron microscope, from the atomic to the nanoscale. By fusing data from diverse sources, these powerful models provide unprecedented insights into materials' lifecycles, enabling the control of defects and their associated properties at a fundamental level. This capability promises to transform materials design and accelerate the development of next-generation technologies.

97 MATHEMATICS AND COMPUTING↗

Process–Property–Performance Mapping of Additively Manufactured 316H Stainless Steel Components

The Advanced Materials and Manufacturing Technologies Program is focused on accelerating the development of advanced materials and components fabricated via additive manufacturing, and is using laser powder bed fusion (LPBF) of 316H stainless steel as an initial case study. In the previous fiscal year, miniature high-throughput specimens were printed on multiple LPBF systems to provide initial processing windows to minimize porosity and limit epitaxial grain growth during prints. This fiscal year, scaled builds were completed on three different LPBF systems at ORNL: a GE Concept Laser M2, a Renishaw AM400, and an EOS M290. Builds on the Concept Laser were conducted on multiple powder lots and processing parameter ranges to provide microstructure effects on time-independent and time-dependent mechanical properties. Builds on the Renishaw were produced using Oak Ridge National Laboratory (ORNL)-optimized printing parameters and Argonne National Laboratory (ANL)-optimized printing parameters to compare outcomes of parallel process optimization efforts at different national laboratories on the same LPBF system. Similarly, the build completed on the EOS M290 replicated the processing parameters of builds completed at Los Alamos National Laboratory (LANL). Optical microscopy and electron backscatter diffraction characterization was completed on all builds. In addition to the general round robin characterization, this work-package generated time-independent data, including tensile and fracture toughness test data on scaled Concept Laser builds as a function of processing parameters and post-build heat treatment. This analysis is complimentary to work in parallel work packages aiming to establish heat treatment and processing effects on time-dependent properties. It was found that although the stress-relief heat treatment provides the highest strength at lower-temperatures, tensile strength begins to converge at higher temperatures regardless of heat treatment condition. In addition, the more rigorous solution annealing and hot-isostatic pressing post-build heat treatments result in higher fracture toughness than the stress-relieved condition. The root-causes of the lower fracture toughness of the stress-relieved LPBF 316H material was informed via a stress-relief optimization study on a scaled concept laser print, where it was found that although dislocation recovery was largely complete after only a couple hours at 650°C, the extended hold of the current 24h heat treatment employed on scaled builds likely caused increased carbide volume fractions along the LPBF 316H grain boundaries, thereby deteriorating crack propagation resistance. This trend was seen to become more deleterious with additional increases of stress-relief temperature to 750°C or 850°C. These results have helped inform a new optimal stress-relief annealing condition for LPBF 316H for future campaign testing (650°C for 2h).

36 MATERIALS SCIENCE↗