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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Distinguishing bulk and surface recombination in CdTe thin films and solar cells using time-resolved terahertz and photoluminescence spectroscopies

Understanding the nature of recombination and its dependence on defects and interfaces is essential for engineering materials and contacts for higher open circuit voltage (V oc ) and power conversion efficiency in photovoltaic (PV) devices. Time-resolved photoluminescence (TRPL) has conventionally been used to evaluate recombination, but carrier redistribution often dominates the response at short times. In this work, we report on the quantification of carrier dynamics and recombination mechanisms by complementary use of both time-resolved terahertz spectroscopy (TRTS) and TRPL combined with numerical modeling of the continuity equations and Poisson’s equation. We have demonstrated this approach using CdTe thin films. A thin film stack with CdTe fabricated by vapor transport deposition and treated with CdCl 2 exhibited a bulk lifetime of 1.7 ± 0.1 ns, negligible CdTe/CdS interface recombination velocity, and back surface recombination velocity of 6.3 ± 1.3 x10 4 cm/s. In contrast, a film stack without CdCl 2 treatment had a bulk lifetime of only 68 ± 12 ps and a higher interface recombination velocity of 4 ± 2 x10 8 cm/s. By determining the locus and mechanisms of performance-limiting recombination, we can accelerate the development of thin-film PVs with higher V oc and efficiency. While the method has been demonstrated here using CdTe, it is also applicable to perovskites, Cu(InGa)Se 2 , Cu2ZnSn(S,Se) 4, and emerging technologies.

14 SOLAR ENERGY↗
DOE OSTI2023

Photonuclear Production of 67 Cu From Gallium

Copper-67 is a radioisotope of interest for medical imaging and therapy as well as for under- standing stellar and interstellar evolution pertaining to the formation of proton-rich nuclei. Since 67 Cu decays 100% to 67 Zinc, understanding this reaction can shed light on the abundance of this and other p-nuclei elements in the universe. Here, the photonuclear production of 67 Cu from 71 Ga and natural gallium is examined as an alternative to its photoproduction from zinc. Two research and development production runs were performed at Thomas Jefferson National Accelerator Facility using an electron linac. During the first run, an 805-W, 30.9-MeV beam was used to irradiate a 1-mm tungsten radiator to create a bremsstrahlung flux. The resulting gamma photons irradiated 50.9 g of natural gallium encased in a graphite crucible for 24.2 h; 7.02 Bq/W∙s∙kg of 67 Cu activity was produced. During the second run, a 4380-W, 31.5-MeV beam was used for 12.0 h on the same target containing 60 g of natural gallium; 6.41 Bq/W∙s∙kg of 67 Cu activity was produced. Because of the difficulties in spectroscopically differentiating 67 Cu from 67 Ga, prior to each run, an isotopically pure 71 Ga disk was irradiated using a 100-W beam for 1 h, at the same respective energies. Finally, these baseline irradiations allowed for separation of 67 Cu from 67 Ga in the spectroscopic measurements of the natural gallium targets.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2023

Improving initialization and evolution accuracy of cosmological neutrino simulations

Neutrino mass constraints are a primary focus of current and future large-scale structure (LSS) surveys. Non-linear LSS models rely heavily on cosmological simulations — the impact of massive neutrinos should therefore be included in these simulations in a realistic, computationally tractable, and controlled manner. Here, a recent proposal to reduce the related computational cost employs a symmetric neutrino momentum sampling strategy in the initial conditions. We implement a modified version of this strategy into the Hardware/Hybrid Accelerated Cosmology Code (HACC) and perform convergence tests on its internal parameters. We illustrate that this method can impart Script $\mathcal{O}$(1%) numerical artifacts on the total matter field on small scales, similar to previous findings, and present a method to remove these artifacts using Fourier-space filtering of the neutrino density field. Moreover, we show that the converged neutrino power spectrum does not follow linear theory predictions on relatively large scales at early times at the 15% level, prompting a more careful study of systematics in particle-based neutrino simulations. We also present an improved method for backscaling linear transfer functions for initial conditions in massive neutrino cosmologies that is based on achieving the same relative neutrino growth as computed with Boltzmann solvers. Our self-consistent backscaling method yields sub-percent accuracy in the total matter growth function. Comparisons for the non-linear power spectrum with the Mira-Titan emulator at a neutrino mass of m ν = 0.15 eV are in very good agreement with the expected level of errors in the emulator and in the direct N-body simulation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Interpretable machine learning-guided design of Fe-based soft magnetic alloys

Here, we present a machine learning (ML) guided approach to predict saturation magnetization (𝑀 S ) and coercivity (𝐻 C ) in Fe-rich soft magnetic alloys, particularly Fe-Si-B systems. ML models trained on experimental data reveal that increasing Si and B content reduces 𝑀 S from 1.81 T (DFT ≈ 2.04 T) to ≈1.54 T (DFT ≈ 1.56T) in Fe-Si-B, which is attributed to decreased magnetic density and structural modifications. Experimental validation of ML predicted magnetic saturation on Fe-1Si-1B (2.09 T), Fe-5Si-5B (2.01 T), and Fe-10Si-10B (1.54 T) alloy compositions further supports our findings. These trends are consistent with density functional theory predictions, which link increased electronic disorder and band broadening to lower 𝑀 S values. Experimental validation on selected alloys confirms the predictive accuracy of the ML model, with good agreement across compositions. Beyond predictive accuracy, detailed uncertainty quantification and model interpretability including through feature importance and partial dependence analysis reveal that 𝑀 S is governed by a nonlinear interplay between Fe content and early transition metal ratios, while 𝐻 C is more sensitive to processing conditions such as ribbon thickness and thermal treatment windows. The ML framework was further applied to Fe-Si-B/Cr/Cu/Zr/Nb alloys in a pseudoquaternary compositional space, which shows comparable magnetic properties to NANOMET (Fe 84.8 ⁢Si 0.5 ⁢B 9.4 ⁢Cu 0.8⁢ P 3.5 ⁢C 1 ), FINEMET (Fe 73.5 ⁢Si 13.5 ⁢B 9 Cu 1 ⁢Nb 3 ), NANOPERM (Fe 88 ⁢Zr 7⁢ B 4 ⁢Cu 1 ), and HITPERM (Fe 44 ⁢Co 44 ⁢Zr 7⁢ B 4 ⁢Cu 1 . Our findings demonstrate the potential of the ML framework for accelerated search of high-performance soft magnetic materials.

density functional theory↗
DOE OSTI2023

Upscaling of asymmetric hollow fiber‐supported thin film membranes for oxygen separation from air: Proof of concept

Abstract Hollow fiber membranes demonstrate various advantages for high performance oxygen separation. However, the small diameters of hollow fibers and the brittleness of ceramics limit their mechanical strength, imposing great difficulties on stack and module development. Gas‐tight sealing is another challenge for upscaling of hollow fiber membrane technology. Low temperature sealant materials of epoxy resin or silicon are typically used for hollow fiber stacks, requiring that the sealing portions be located out of hot zone. Consequently, only partial length of hollow fibers participates in oxygen permeation. In this study, upscaling of our recently developed asymmetric hollow fiber‐supported thin film membranes is conducted, where individual hollow fibers are assembled in parallel to form a stack. A reliable gas‐tight sealing is obtained by combining ceramic paste with conductive adhesive ink cohesively. Comprehensive oxygen permeation test is conducted with the sealing portions being in hot zone and compared with a single hollow fiber membrane. Fundamental mechanism is discussed to understand the performances and their differences. An accelerated long‐term test (∼320 h, 16 thermal cycles) demonstrates excellent stability and robustness of the stack and sealing. The characterization of post‐test samples further confirms excellent stability and robustness of the phases and microstructures of the stack.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A Modified Network Alteration Model to Predict Quasi-Static Behavior of the Cross-Linked Polymers During Hydrolytic Aging

Abstract The network alteration theory is utilized to capture the effects of hydrolytic aging on the mechanical integrity of the polymer matrix. Hydrolytic degradation generally considered as a result of two simultaneous chemical phenomena; (i) reduction of the cross-links, and (ii) active chain loss. Assuming the alteration of the chain density is identical to the change of the number average molecular weight along the aging trajectory, the strain energy of polymer matrix can be rewritten as a function of deformation, deformation history, storage time, and aging temperature. The proposed model includes only five physically inspired material parameters. Thus, while it is computationally efficient, it shows good agreement with own experimental data, which performed on various range of accelerated aging temperatures and times. With respect to its computational efficiency, simplicity, accuracy, and interpret-ability, the model is a good choice for advanced implementations in FE programs.

Bahrololoumi, Amir↗
DOE OSTI2021

Unprecedented cloud resolution in a GPU-enabled full-physics atmospheric climate simulation on OLCF’s summit supercomputer

Clouds represent a key uncertainty in future climate projection. While explicit cloud resolution remains beyond our computational grasp for global climate, we can incorporate important cloud effects through a computational middle ground called the Multi-scale Modeling Framework (MMF), also known as Super Parameterization. This algorithmic approach embeds high-resolution Cloud Resolving Models (CRMs) to represent moist convective processes within each grid column in a Global Climate Model (GCM). The MMF code requires no parallel data transfers and provides a self-contained target for acceleration. This study investigates the performance of the Energy Exascale Earth System Model-MMF (E3SM-MMF) code on the OLCF Summit supercomputer at an unprecedented scale of simulation. Hundreds of kernels in the roughly 10K lines of code in the E3SM-MMF CRM were ported to GPUs with OpenACC directives. A high-resolution benchmark using 4600 nodes on Summit demonstrates the computational capability of the GPU-enabled E3SM-MMF code in a full physics climate simulation.

58 GEOSCIENCES↗
DOE OSTI2020

LDMS-GPU: Lightweight Distributed Metric Service (LDMS) for NVIDIA GPGPUs

GPUs are now a fundamental accelerator for many high-performance computing applications. They are viewed by many as a technology facilitator for the surge in fields like machine learning and Convolutional Neural Networks. To deliver the best performance on a GPU, we need to create monitoring tools to ensure that we optimize the code to get the most performance and efficiency out of a GPU. Since NVIDIA GPUs are currently the most commonly implemented in HPC applications and systems, NVIDIA tools are the solution for performance monitoring. The Light-Weight Distributed Metric System (LDMS) at Sandia is an infrastructure widely adopted for large-scale systems and application monitoring. Sandia has developed CPU application monitoring capability within LDMS. Therefore, we chose to develop a GPU monitoring capability within the same framework. In this report, we discuss the current limitations in the NVIDIA monitoring tools, how we overcame such limitations, and present an overview of the tool we built to monitor GPU performance in LDMS and its capabilities. Also, we discuss our current validation results. Most of the performance counter results are the same in both vendor tools and our tool when using LDMS to collect these results. Furthermore, our tool provides these statistics during the entire runtime of the tool as a time series and not just aggregate statistics at the end of the application run. This allows the user to see the progress of the behavior of the applications during their lifetime.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Beam Position Monitor: Sensors, Calibration and Analysis [Slides]

A beam position monitor (BPM) provides information on electron beam current and position, essential to meeting the performance requirements for the Scorpius accelerator as laid down in FR1.1 –FR1.8 and FR2.2. The critical elements in employing BPM’s to meet those requirements are design of the sensor, design of calibration equipment for the sensor, and design of methods to record and process data.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Advanced Building Construction Collaborative (Final Technical Report)

This report summarizes the outcomes of RMI’s five-year U.S. Department of Energy–funded Advanced Building Construction Collaborative (ABC-C), which accelerated adoption of high-performance construction through industry collaboration, market research, technology commercialization, and demand aggregation. It highlights the Collaborative’s achievements—including engagement of more than 130 organizations, support for over $637 million in funding for ABC companies, and recommendations to scale advanced building construction through coordinated market, policy, and investment strategies.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

Multi-scale models of whole cells: progress and challenges

Whole-cell modeling is “the ultimate goal” of computational systems biology and “a grand challenge for 21st century”. These complex, highly detailed models account for the activity of every molecule in a cell and serve as comprehensive knowledgebases for the modeled system. Their scope and utility far surpass those of other systems models. In fact, whole-cell models (WCMs) are an amalgam of several types of “system” models. The models are simulated using a hybrid modeling method where the appropriate mathematical methods for each biological process are used to simulate their behavior. Given the complexity of the models, the process of developing and curating these models is labor-intensive and to date only a handful of these models have been developed. While whole-cell models provide valuable and novel biological insights, and to date have identified some novel biological phenomena, their most important contribution has been to highlight the discrepancy between available data and observations that are used for the parametrization and validation of complex biological models. Another realization has been that current whole-cell modeling simulators are slow and to run models that mimic more complex (e.g., multi-cellular) biosystems, those need to be executed in an accelerated fashion on high-performance computing platforms. In this manuscript, we review the progress of whole-cell modeling to date and discuss some of the ways that they can be improved.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Scalable Heterogeneous Execution of a Coupled-Cluster Model with Perturbative Triples

The CCSD(T) coupled-cluster model with perturbative triples is considered a gold standard for computational modeling of the correlated behavior of electrons in molecular systems. A fundamental constraint is the relatively small global-memory capacity in GPUs compared to the main-memory capacity on host nodes, necessitating relatively smaller tile sizes for high-dimensional tensor contractions in NWChem's GPU-accelerated implementation of the CCSD(T) method. A coordinated redesign is described to address this limitation and associated data movement overheads, including a novel fused GPU kernel for a set of tensor contractions, along with inter-node communication optimization and data caching. The new implementation of GPU-accelerated CCSD(T) improves overall performance by 3.4x. Finally, we discuss the trade-offs in using this fused algorithm on current and future supercomputing platforms.

Kim, Jinsung↗
DOE OSTI2022

Precise measurement of the nuclear dependence of the EMC effect in light nuclei

Measurements of inclusive electron scattering cross-section ratios from light nuclei over a wide range of the Björken G (0.3 ? G ? 1) up to &2 = 8.3 GeV2 were made as part of experiment E10-10-008, which was conducted in Hall C at the Thomas Jefferson National Accelerator Facility. The measurements were performed using a beam energy of 10.602 GeV and an average beam current of 45 `A. This dissertation provides a thorough description of the experiment as well as the extracted ratios of inclusive nuclear cross-sections with respect to the deuterium cross-sections (the EMC effect) for the targets 9Be, 12C, 10B, and 11B. The nuclear dependence of the inclusive inelastic electron scattering cross-section has been measured for the first time in 10B and 11B.

Karki, Abishek↗
DOE OSTI2024

Development and Reliability of Screen-Printable Fire-Through Cu Paste for Passivated Contact Solar Cells

We present the development of copper (Cu) paste which has been screen printed on Selective Emitter-Passivated Emitter Rear Contact (SE-PERC) solar cells. This paste can also be applied to Tunnel Oxide Passivated Contact (TOPCON) solar cells due to its fire-through nature. Champion PERC cells have achieved ....efficiency with ...parameters . Accelerated testing to investigate reliability performance of the SE- PERC mini-modules were carried out in damp heat chamber with 85oC and 85% humidity. The devices were found to be operational even after 1,500 hours. Devices with screen printed Ag contacts on the front side have been studied in parallel to the Cu contacts for comparison.

copper paste↗
DOE OSTI2024

Segmented wall-less hall thruster

Disclosed is a miniaturized plasma propulsion device with minimized surface area of the thruster walls exposed to the plasma and, as a result, reduced plasma-surface interactions including a set of segmented electrodes to facilitate the following improvements compared to relevant existing technologies: 1) control of the plasma flow including focusing of the plasma plume 2) increase of the thrust 2) reduction of inefficiencies associated with the electron cross field current, and 3) mitigation of low frequency oscillations. The electrodes affect all these actions when a DC or modulated voltage is applied to one or all of them with the same or different amplitudes, with the same or different frequencies or phases which are all optimized to realize the best performance through changes in the acceleration and/or ionization regions. In addition, the applied voltage to the main electrodes may also be modulated.

Simmonds, Jacob↗
DOE OSTI2025

Preparing MPICH for exascale

The advent of exascale supercomputers heralds a new era of scientific discovery, yet it introduces significant architectural challenges that must be overcome for MPI applications to fully exploit its potential. Among these challenges is the adoption of heterogeneous architectures, particularly the integration of GPUs to accelerate computation. Additionally, the complexity of multithreaded programming models has also become a critical factor in achieving performance at scale. The efficient utilization of hardware acceleration for communication, provided by modern NICs, is also essential for achieving low latency and high throughput communication in such complex systems. In response to these challenges, the MPICH library, a high-performance and widely used Message Passing Interface (MPI) implementation, has undergone significant enhancements. Here, this paper presents four major contributions that prepare MPICH for the exascale transition. First, we describe a lightweight communication stack that leverages the advanced features of modern NICs to maximize hardware acceleration. Second, our work showcases a highly scalable multithreaded communication model that addresses the complexities of concurrent environments. Third, we introduce GPU-aware communication capabilities that optimize data movement in GPU-integrated systems. Finally, we present a new datatype engine aimed at accelerating the use of MPI derived datatypes on GPUs. These improvements in the MPICH library not only address the immediate needs of exascale computing architectures but also set a foundation for exploiting future innovations in high-performance computing. By embracing these new designs and approaches, MPICH-derived libraries from HPE Cray and Intel were able to achieve real exascale performance on OLCF Frontier and ALCF Aurora respectively.

Guo, Yanfei [Argonne National Laboratory (ANL), Ar↗
DOE OSTI2025

Bridging the Gap Between Modern UX Design and Particle Accelerator Control Room Interfaces

Accelerator control systems often represent relatively complex and safety-sensitive human-machine interfaces within process control industries. These systems are technically robust and reflect the cumulative integration of solutions built and adapted across decades. One of the regular, unfortunate casualties of provisional accelerator control system updates is their human-system interfaces (HSIs) which often lag behind modern usability and design standards. An additional challenge is that although there is a multitude of established human factors (HF), and user experience (UX) principles for everyday digital applications, there are very few (if any) established principles for complex and safety-critical applications for an accelerator. This paper argues for the importance of established HF and UX principles (herein referred to as human-centered design principles) into the development of accelerator HSIs, emphasizing the need for clarity, consistency, responsiveness, and cognitive accessibility. Drawing from HF/UX best practices and human-centered design, this paper discusses how these approaches can enhance operator performance, reduce human error, and improve accelerator personnel collaboration. Case studies from Accelerator Control Operations Research Network (ACORN) at Fermilab are explored to demonstrate how interfaces built with human-centered design principles can scale with system complexity while remaining intuitive and efficient for diverse user roles including operators, machine experts, and engineers. By bridging the gap between traditional control system design and modern human-centered design methods, this paper provides a roadmap for evolving accelerator HSIs into more usable, maintainable, and effective tools.

Hill, Rachael [Idaho Natl. Lab.]↗
DOE OSTI2020

The performance evaluation of direct detection electron energy-loss spectroscopy at 200 kV and 80 kV accelerating voltages

Direct electron detectors (DeDs) have been widely used for imaging studies because of their higher beam sensitivity, lower noise, improved pixel resolution, etc. However, there have been limited studies related to the performance in spectroscopic applications for the direct electron detection. Hereby, taking the advantage of the DeD installed on a high-performance electron energy-loss spectrometer, we systematically studied the performance of a DeD (Gatan's K2 IS) fitted on an aberration-corrected transmission electron microscope (TEM) equipped with an electron monochromator. Using SrTiO3 as the model system, the point spread function in the zero-loss region of the spectrum and the performance for core loss spectroscopy have been investigated under both 200 kV and 80 kV operating conditions. We demonstrate that the K2 detector can achieve an overall better performance at 200 kV than a charge coupled device (CCD) detector. At 80 kV, the K2 DeD is still better than a CCD, except for the relative broad tails of the zero-loss peak. The signal-to-noise ratio is very close for DeD and CCD under 80 kV. Based on our data obtained at different operating voltages, it is clear that DeD will benefit the microscopy community and boost the development of cutting-edge materials science studies by pushing the frontiers in electron energy-loss spectroscopy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗