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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Machine Learning Assisted HPC Workload Trace Generation for Leadership Scale Storage Systems

Monitoring and analyzing a wide range of I/O activities in an HPC cluster is important in maintaining mission-critical performance in a large-scale, multi-user, parallel storage system. Center-wide I/O traces can provide high-level information and fine-grained activities per application or per user running in the system. Studying such large-scale traces can provide helpful insights into the system. It can be used to develop predictive methods for making predictive decisions, adjusting scheduling policies, or providing decisions for the design of next-generation systems. However, sharing real-world I/O traces to expedite such research efforts leaves a few concerns; i) the cost of sharing the large traces is expensive due to this large size, and ii) privacy concern is an issue.We address such issues by building an end-to-end machine learn- ing (ML) workflow that can generate I/O traces for large-scale HPC applications. We leverage ML based feature selection and gener- ative models for I/O trace generation. The generative models are trained on I/O traces collected by the darshan I/O characterization tool over a period of one year. We present a two-step generation process consisting of two deep-learning models, called the feature generator and the trace generator. The combination of two-step generative models provides robustness by reducing the bias of the model and accounting for the stochastic nature of the I/O traces across different runs of an application. We evaluate the performance of the generative models and show that the two-step model can generate time-series I/O traces with less than 20% root mean square error.

Paul, Arnab↗
DOE OSTI2022

Fast Sparse-Vector Cosine Similarity in Go

This software provides a fast way to perform efficient sparse matrix multiplication followed by top-n multiplication result selection. Functionality for performing matrix multiplication / cosine similarity separately is included in this package as well. This package is a pure Go port of a Python package developed by ING Bank (https://github.com/ing-bank/sparse_dot_topn) which uses Cython to execute the matrix multiplication in C++. Instructions for compiling bindings which can be called from Python are included with this package as well.

Shivers, Ryan [Oak Ridge National Lab. (ORNL), Oak↗
DOE OSTI2020

THE LHeC ERL – OPTICS AND PERFORMANCE OPTIMIZATION

Unprecedently high luminosity of 1034 cm-2s-1, prom-ised by the LHeC accelerator complex poses several beam dynamics and lattice design challenges. Here we present beam dynamics driven approach to accelerator design, which in particular, addresses emittance dilution due to quantum excitations and beam breakup instability in a large scale, multi-pass Energy Recovery Linac (ERL). The use of ERL accelerator technology to provide im-proved beam quality and higher brightness continues to be the subject of active community interest and active accelerator development of future Electron Ion Colliders (EIC). Here, we employ current state of though for ERLs aiming at the energy frontier EIC. The main thrust of these studies was to enhance the collider performance, while limiting overall power consumption through explor-ing interplay between emittance preservation and effi-ciencies promised by the ERL technology.

Bogacz, Slawomir↗
DOE OSTI2023

The Need for Nb3Sn Coated Cu Cavities for Future Accelerators

Based on current efforts in the U.S. on the novel concept of parallel-feed RF accelerator structures, and in the U.S. and abroad in producing Nb3Sn films on either Cu or bronze, we rec-ommend that the Particle Physics community foster R&D in Superconducting Nb3Sn coated Cu RF Cavities instead of costly bulk Nb. The paper includes methods to process the coated cavi-ties at temperatures consistent with Cu retaining its shape. A devoted global effort in develop-ing Cu cavity structures coated with Nb3Sn would make the ILC or Higgs factories more afforda-ble and more likely to be built. Not only do parallel-feed RF structures enable both higher ac-celerating gradients and higher efficiencies, but they would be applicable to both Cu and Nb3Sn coated Cu cells. Increased effort on these two techniques would synergize expenditures to-wards progress, which will converge on the choice of technology for the RF of an ILC or any fu-ture accelerator. The current methods of Nb3Sn coatings on Cu or bronze can be geared also towards standard cavity cells. In conclusion, the use of distributed coupling structure topology within improved performance parameters together with Nb3Sn coating technology can lead to a paradigm shift for superconducting linacs, with higher gradient, higher temperature of opera-tion, and reduced overall costs for any future collider.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

The EIC accelerator: design highlights and project status

The design of the electron-ion collider (EIC) at Brookhaven National Laboratory is well underway, aiming at a peak electron-proton luminosity of 10e+34 cm^-1·sec^-1. This high luminosity, the wide center-of-mass energy range from 29 to 141 GeV (e-p) and the high level of polarization require innovative solutions to maximize the performance of the machine, which makes the EIC one of the most challenging accelerator projects to date. The complexity of the EIC will be discussed, and the project status and plans will be presented.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

RESONANT MATCHING SECTION FOR CEBAF ENERGY UPGRADE

In order to prevent emittance growth during long stores of the proton beam at the future Electron-Ion Collider (EIC), we need to have some mechanism to provide fast cooling of the dense proton beams. One promising method is coherent electron cooling (CeC), which uses an electron beam to both ?measure? the positions of protons within the bunch and then apply energy kicks which tend to reduce their longitudinal and transverse actions. In this work, we discuss the under- lying physics of this process. We then discuss simulations which constrain the electrons to move only longitudinally in order to perform fast optimizations and long-term track- ing of the bunch evolution, and benchmark these results against fully 3D codes. Additionally, we discuss practical challenges, including the necessity of a high-quality elec- tron beam and sub-micron alignment of the electrons and protons.

Deitrick, K.↗
DOE OSTI2021

A FAMILY OF HIGH-STABILITY GRANITE STAGES FOR| SYNCHROTRON APPLICATIONS

Engineers at the APS have developed a granite, air-bear- ing stage concept that provides many millimeters of motion range and nanometer-level vibrational stability. This technique was first conceptualized and used on the Velociprobe x-ray microscope [1, 2]. The success of that design spurred adaption of the approach to over 90 devices, including many new instruments at the APS [3] and high performing instruments at other synchrotrons [4]. This paper details the design concept, some performance measurements, and new developments allowing for a six-degree-of-freedom device.

Preissner, C. A.↗
DOE OSTI2023

Lightshow: a Python package for generating computational x-ray absorption spectroscopy input files

First-principles computational spectroscopy is a critical tool for interpreting experiment, per- forming structure refinement, and developing new physical understanding. Systematically setting up input files for different simulation codes and a diverse class of materials is a challeng- ing task with a very high barrier-to-entry, given the complexities and nuances of each individual simulation package. This task is non-trivial even for experts in the electronic structure field and nearly formidable for non-expert researchers. Lightshow solves this problem by providing a uniform abstraction for writing computational x-ray spectroscopy input files for multiple popular codes, including FEFF, VASP, OCEAN, exciting and XSpectra. Its extendable framework will also allow the community to easily add new functions and to incorporate new simulation codes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

QSpace - An open-source tensor library for Abelian and non-Abelian symmetries

This is the documentation for the tensor library QSpace (v4.0), a toolbox to exploit ‘quan tum symmetry spaces’ in tensor network states in the quantum many-body context. QSpace permits arbitrary combinations of symmetries including the abelian symmetries $\mathbb{Z}_n$ and U(1), as well as all non-abelian symmetries based on the semisimple classical Lie algebras: A n , B n , C n , and D n , or respectively, the special unitary group SU(n), the odd orthogonal group SO(2n+1), the symplectic group Sp(2n), and the even orthogonal group SO(2n). The code (C++ embedded via the MEX interface into Matlab) is available open source as of QSpace v4.0 on bitbucket under the Apache 2.0 license. QSpace is designed as a bottom-up approach for non-abelian symmetries. It starts from the defining representation and the respective Lie algebra. By explicitly comput ing and tabulating generalized Clebsch-Gordan coefficient tensors, QSpace is versatile in the type of operations that it can perform across all symmetries. At the level of an ap plication, much of the symmetry-related details are hidden within the QSpace C++ core libraries. Hence when developing tensor network algorithms with QSpace, these can be coded (nearly) as if there are no symmetries at all, despite being able to fully exploit general non-abelian symmetries.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Rapid charging made practical in graphite-based lithium batteries: surface-acoustic wave turbulent electrolyte mixing to overcome diffusion limited charging rates [Final Report]

One of the key limits in rapidly recharging a lithium-ion battery is the depletion of lithium ions within the electrolyte adjacent the anode during charging and long diffusion time to overcome this depletion. It also causes dendrite formation, inefficient use of the lithium, and battery degradation over many charge-discharge cycles. Because the liquid electrolyte remains quiescent and unmixed, this depletion layer’s depth rapidly grows to match the anode-cathode separation distance at even modest charge rates. The solution proposed by PI Prof. James Friend and Co-PI Prof. Ping Liu, both from the University of California, San Diego, is to mix the electrolyte and minimize the Li+ ion concentration gradient during charging. Even in the presence of the separator, the charging rate could then be significantly increased. They propose to accomplish this using surface acoustic wave (SAW)-driven acoustic streaming, a technique employing 10-mW fingernail-sized solid-state devices from the telecommunications industry to drive turbulent mixing to submicron length scales in a manner completely compatible with the typical 20700 and 18650 cells used in electric vehicles. 0.1. Turbulent acoustic streaming mixes the electrolyte during charging—even with separator Our proposed 100-MHz SAW device used to recirculate the electrolyte is compatible with lithium- ion battery electrochemistry, as it is made in our lab of single-crystal lithium niobate. Their solution is straightforward to drive from a DC power source alongside the signal provided during battery charging. The device is only needed during charging and does not consume power dur- ing battery discharge. Uniquely, SAW generates extreme accelerations of over 1 billion meters per second squared in the fluid, driving turbulent mixing from centimeter to submicron length scales, even through the porous separator materials that tend to be used in batteries, all while avoiding interfering with the anode’s solid electrolyte interphase layer that forms during use. By employing novel fluid mechanics, the investigators are proposing a new direction for battery research away from direct use of materials science and electrochemistry. The chemistry agnostic solution may be employed in any battery chemistry that makes use of liquid electrolytes, providing a broader transformative benefit to the battery research community. They are to produce a series of prismatic and 20700-cell sized 2 Ah batteries capable of being charged and discharged at least 500 times without more than 20% loss in battery capacity, and to provide analysis tools useful to the battery research and development community for adopting this approach for other battery chemistries and configurations.

25 ENERGY STORAGE↗
DOE OSTI2023

Probabilistic Failure Criterion of SiC/SiC Composites Under Multiaxial Loading

Owing to its excellent mechanical properties and stability under high temperature and neutron irradiation conditions, SiC/SiC composites have emerged as a promising material for light water reactors (LWRs) in the development of accident-tolerant fuel (ATF) systems. Structural integrity and retention of hermeticity are two crucial requirements for SiC/SiC claddings during normal operations, and both of them are closely related to the proportional limit stress (PLS) of the material. Understanding the behavior of SiC/SiC composites under multiaxial stress states and developing a probabilistic approach for evaluating the structural vulnerability are of paramount importance for reliability-based analysis and design of SiC/SiC composite claddings. So far, there has been very limited effort towards experimental and analytical investigations of probabilistic failure of SiC/SiC claddings. This critical knowledge gap motivates this research. A probabilistic failure criterion for SiC/SiC composites under multi-axial loading is developed, and this criterion is incorporated into reliability analysis of the structural integrity of SiC/SiC fuel cladding. The research consists of two parts: 1) experimental investigation of multiaxial failure behavior of SiC/SiC composites, and 2) theoretical modeling of time-dependent probabilistic failure of SiC/SiC cladding. In the experimental investigation, the PLS is determined through the examination of stress-strain response, the acoustic emission measurement, as well as the X-ray computed tomography. The theoretical framework is derived by combin- ing the finite weakest-link statistical model and the subcritical damage growth model. This theoretical model captures the time-dependent failure mechanism of the material, which has a major consequence for predicting the lifetime distribution of the cladding. Meanwhile, the model also predicts that the failure statistics of the cladding depends strongly on the cladding length. The results of the multiaxial experiments reveal the level of statistical variation of the PLS of SiC/SiC materials under different stress states. The theoretical model provides a robust analytical tool for extrapolation of small-scale laboratory test results to the behavior of full-scale claddings. These findings establish a scientific foundation for the development of reliability-based design of SiC/SiC fuel claddings, which will play an essential role in improving the structural safety and integrity of LWRs.

42 ENGINEERING↗
DOE OSTI2023

Engineering Computational Practices (Rev. 1)

This manual will attempt to motivate the use of an automated build system for the purposes of computational science and engineering. As part of this motivation, the surrounding computational practices of version control, documen tation, compute environment management, and regression testing will also be addressed as applied to the practice of computational engineering. Specifically, this manual intends to motivate the adoption of these traditional software engineering practices for use in research and production engineering simulation projects. This manual is not the first such effort in the greater scientific computing community. In fact, the authors relied heavily on the lesson plans of the Software Carpentry, established to teach computing skills to researchers in 1998. As the intention for this manual is to lay out fundamental practices of engineering computing, it will not attempt to fully teach the underlying concepts and will instead reference the well designed lesson plans of the Software Carpentry. Where possible, this manual will explain to general computing practices and concepts and limit discussion of specific software implementations to examples or vehicles for practice in concrete application. The specific software taught by the Software Carpentry curriculum is an excellent starting point to learn the core concepts of computational engi neering. However, the authors have found that applications to engineering simulation and analysis require translation of these software development concepts into the language and workflows of computational engineers. Adopting these computational tools may require engineers to re-imagine their workflows in some combination of traditional engineer ing and software concepts. It has also been necessary to extend existing software build systems for engineering practices beyond the simple wrap ping of engineering software execution. Where necessary, examples of specific software and their method of extension to engineering simulations will be given, with reference to the User Manual for recommended practical use. Where this manual relies on specific implementation examples, it should be understood that the practicing engineer may find that different software is more amenable to their specific work. It is always the overall collection of computational practices is more important than any specific software implementation. The ability to recognize which concepts are implemented by a software package will make a practicing engineer agile to changing project needs, computing resources, numeric solvers, programming languages, and even available funding.

42 ENGINEERING↗
DOE OSTI2023

On the flow-stress model of Preston, Tonks, and Wallace - Observations, parameter constraints, and implementations (Rev. 1)

A detailed discussion about the PTW flow-stress model has been presented, including theoretical considerations, model calibrations to experimental data, and model implementations in LANL ASC hydro-codes. The main findings are: In order to reproduce the intended behavior of the PTW model at high strain rates, the following conditions on the model parameters need to be valid: y 1 ≥ s 0 and y 2 ≥ β ; When the conditions above are not satisfied, PTW and PTW_Mod1 have slightly different behavior in the phonon-drag regime, and should be treated as different models. PTW exhibits a discontinuity above the critical strain rate. PTW_Mod1 does not show such a discontinuity but implies a different strain-rate dependence at high strain rates. Examples of this behavior include older calibrations for stainless steel and depleted uranium; In the thermal-activation regime, some flexibility was introduced in the original PTW model to allow for different rate-dependent behaviors at intermediate strain rates. Example: copper. However, many material calibrations do not require this extra flexibility, and the complexity and ambiguity of the intended behavior can be partially blamed for the inconsistent model implementations across ASC codes; The limit for the material constant p going to zero is well defined and leads to a simplified flow-stress equation, discontinuity free; Modern calibrations of the PTW parameters are done using Impala. Constraints on the PTW parameters are enforced; Implementation of the PTW model in LANL ASC hydro-codes suffered of several shortcom ings. At the time of writing, FLAG and xRAGE contain consistent and correct implemen tations of the PTW and PTW_Mod1 models. Corresponding changes to Pagosa have been suggested.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Commissioning of dedicated furnace for Nb3Sn coatings of 2.6GHz single cell cavities

We present the results of commissioning a dedicated fur- nace for Nb3Sn coatings of 2.6 GHz single cell cavities. Nb3Sn is a desired coating due to its high critical temper- ature and smaller surface resistance compared to bulk Nb. Usage of Nb3Sn coated cavities will greatly reduce operat- ing costs due to decreased dependance on cryo cooling. Tin is deposited by use of a tin chloride nucleation agent and tin vapor diffusion. Analysis of the resultant coating was performed using SEM/EDS to verify successful formation of Nb3Sn. Witness samples in line of sight of the source were used in order to understand the coating efficacy.

Kulyavtsev, P. A.↗
DOE OSTI2023

Possible routes to a strong science case for a joint CLEoPATRA-Roman microlensing survey

The Contemporaneous LEnsing Parallax and Autonomous TRansient Array (CLEoPATRA) is a mis sion concept for a space-based microlensing survey, proposed to enhance science for the Roman Space Telescope (RST) microlensing survey. From CLEoPATRA’s planned vantage point in geosynchronous equatorial orbit (GEO), it will observe microlensing events simultaneously and from a different point of view to RST at L2. This joint L2-GEO observation baseline gives a projected angular separation of order the size of the characteristic angular lensing scale of Free-Floating-Planets (FFPs) in the Galaxy, making it powerful for constraining FFP properties. We find that a strong science case will demonstrate which parts of the FFP parameter space a joint RST-CLEoPATRA survey will give lead ing lens constraints compared with competing ground- and space- based RST observatory companions (e.g., PRIME, Euclid). Both the simulations and framework that connect telescope capabilities to physical constraints already exist for RST FFPs and can be used to demonstrate the power of joint RST-CLEoPATRA survey, with the addition of a simulated CLEoPATRA event blending distribution. Population-level FFP constraints could also be calculated by adapting ongoing black hole microlensing research at Lawrence Livermore National Laboratory. We also find that considering CLEoPATRA as a third space-based observatory (in addition to RST and Euclid/PRIME), which will break microlensing degeneracies leading to unambiguous FFP constraints, is worth investigating as part of a science case. Finally, we highlight possible auxiliary CLEoPATRA science cases including relieving tension between the RST Core Community Surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

SoK: A Framework for and Analysis of Software Bill of Materials Tools

Modern software development has gradually become more complex, leveraging available open-source software and third party components. This practice has raised questions about the provenance, licensing, versioning and compliance of reused code and its dependencies. Furthermore, it is par ticularly important to review such code fragments and third party components for known-vulnerabilities before they are included in a software product. A Software Bill of Materials (SBoM) is a mechanism to achieve such an analysis, provid ing transparency and visibility into a software product to both the software developer and its respective consumer. An SBoM lists information and details about all the elements constituting a piece of software and can, therefore, be used to evaluate associated security risk. While the concept of SBoMs is growing in popularity, it is still fairly new to many organizations, causing them to potentially struggle with pro ducing and processing SBoMs and limiting their widespread adoption. In this work, we delve into the area of SBoMs and present the state-of-the-art SBoM tools, creating a framework for analysis and categorizing them based on a diverse set of features and functionalities. We are the first to provide a detailed analysis of 83 open-source SBoM tools along with a perspective on how a potential SBoM user can select a tool based on their specific requirements. Our work aims to help promote understanding of this domain, thereby encouraging and furthering its overall adoption. We additionally seek to pave a path for future work in this area by providing recommendations to tool developers and users, researchers, and standardizing organizations.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Rapid Bayesian High Entropy Alloy Designs Fabricated via Wire Arc Additive Manufacturing

Purpose: This project seeks to demonstrate a new high-throughput (rapid) alloy design technique applied to creating new high entropy alloys (HEAs) for extreme environments. High entropy alloys shift the design paradigm from being focused on a single principal element (e.g. nickel-based alloys) to target alloys that include high atomic fractions (X >10%) of multiple elements. These HEA materials can exhibit sluggish diffusion and enhanced corrosion resistance, ideal for potential applications in advanced ultra supercritical (A-USC) steam cycles for power generation. Scope: The addition of multiple elements in high atomic fractions creates an enormous design space that cannot easily be investigated by traditional material design strategies such as designed of experiments (DOE). This project utilizes a Bayesian machine learning algorithm that has been modified to work with calculation of phase diagrams (CALPHAD) software. This Bayesian algorithm reduces manual inputs and increase the likelihood of achieving an optimal solution. Compositional inputs to this algorithm will be assessed using existing material property models for high temperature strength and corrosion resistance. The target for alloy performance will be a 15% (~100 ⁰C) increase in allowable service temperature beyond heat-resistant stainless steels while maintaining or improving alloy cost and corrosion resistance. Haynes 230 was selected as a baseline, which is 57 wt% Ni with 22 wt% Cr 14 wt% W, and 2 wt% Mo as solid solution strengtheners. In addition to rapid design via Bayesian machine learning, the alloys were rapidly fabricated using a multi-wire arc additive manufacturing (mWAAM) technique which allows for precise control of alloy composition and assessing of alloy design “windows” to study composition effects. Build speeds for wire-arc additive processes are among the highest for additive technologies enabling rapid and reliable sample fabrication when compared to conventional methods such as arc button melting. The mWAAM samples will be rapidly characterized via instrumented indentation for room temperature modulus and strength and for elevated temperature strength via hot hardness tests. After being screened with hardness testing, potential alloys will be further evaluated with conventional microscopy techniques including scanning electron microscopy (SEM) and transmission electron microscopy (TEM) to assess agreement with modeling results. The most promising compositions will also be evaluated by printing full sized tensile specimens for mechanical behavior tests at elevated temperatures. Results: Bayesian machine learning of a single performance function was initially used to optimize five performance metrics: 1) single phase stability, 2) yield strength, 3) creep resistance (low diffusion coefficient), 4) freezing range (weldability), and 5) material cost. The single performance function was suboptimal as assumptions had to be made about the results while formulating the optimization. A goal-oriented Bayesian optimization strategy (Hanaoka, 2021) was implemented with CALPHAD for use with the five metrics above. This multi-objective Bayesian optimization (MOBO) enabled the design of NiCrCoFe alloys with V and W additions. A base composition of NiCoCr was selected as Ni provides a stable FCC matrix, Cr aids corrosion/oxidation resistance, and Co is a solid-solutions strengthener that also improves creep by increasing the activation energy. Fe helps reduce diffusion coefficients and cost. Finally, V and W were selected for their reasonable solubility and high atomic misfit to aid in solid solution strengthening. Cracking of the mWAAM specimens was an early issue, and the Easton solidification cracking model (Easton et al., 2014a) was selected for addition to the MOBO function. High performing alloys fabricated by mWAAM included Ni 28 Cr 25 Co 26 Fe 15 V 8 and Ni 62 Cr 18 Co 1 Fe 3 W 15 . It was observed that even after adapting the mWAAM process for W, the W did not fully dissolve. To fully evaluate the Ni 62 Cr 18 Co 1 Fe 3 W 15 composition, a cored wire (80-20 NiCr sheath/powder core) was manufactured and printed via WAAM, and HIP’ing was utilized to homogenize and densify the printed alloy. The V and W alloys produced met metrics 1 (solid solution), 4 (solidification cracking), and 5 (cost). However, an unmodeled mechanism of thermal stress cracking was identified in the WAAM produced materials, perhaps exacerbated by the lack of grain boundary strengthening elements (B, C). Conclusions & Recommendations: A high-throughput (rapid) alloy design technique was applied to designing and manufacturing new high entropy alloys (HEAs) for extreme environments utilizing MOBO and mWAAM. The developed process was rapid and effective in addressing the mechanisms included in the model. The lack of grain boundary strengthening element additions (e.g., B, C) was a simplification that likely produced thermal stress cracking that turned into a large part of the investigation. Additions on the order of 0.005 wt% B and 0.05 wt% C likely would have minimized thermal stress grain boundary cracking. Overall, the high throughput design strategy is promising for rapid design of metrics-driven alloys for advanced ultra supercritical (A-USC) steam cycles for power generation. The MOBO and mWAAM process could be commercialized to accelerate metrics-driven alloy design. In addition, the cored-wire process utilized for scale-up is a promising high-volume process for WAAM alloy development and scale-up.

36 MATERIALS SCIENCE↗