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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Adaptive Machine Learning for Bragg Coherent Diffraction Imaging (BCDI) of 3D Electron Density Maps with Application to La 2-x Ba x CuO 4 (LBCO) High Temperature Superconductor Studies [PowerPoint]

Understanding mesoscale heterogeneity is important for evaluating fatigue and failure of structural materials and for manufacturing processes. Data-driven tools can facilitate in guiding effort investment (measurements and computations) at various stages of the materials development. Our 3D reconstruction approach is to find a set of coefficients which define a bounding surface of the electron density. Data for training the 3D CNN was generated by sampling coefficients from uniform distributions. Test vs. prediction values are shown for the 28 even-valued coefficients for 1000 test structures, with the best and worst performers highlighted. The adaptive part of this work utilized a model independent extremum seeking (ES). The predictions of the CNN were used as the starting point for the ES algorithm. The convergence of the ES algorithm for 3 different structures is illustrated, and the robustness of the adaptive ML approach was demonstrated on experimentally measured 3D crystal from high energy diffraction microscopy. Reconstruction of a non-uniform density volume with different levels of Poisson noise is also shown. Preliminary attempts at reconstructing measured La 2-x Ba x CuO 4 diffraction patterns have so far failed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Optimizing group structures using hierarchical division

Creating group structures with few groups that give low errors is a difficult problem in reactor analysis. In recent years, automated optimization techniques have been applied to this task. We continue this trend by applying the hierarchical division algorithm to generate optimized group structures that minimize a cost function. At each stage, the algorithm adds a single group boundary to an existing group structure, dividing one group into two to increase the resolution of the group structure. The location of the added boundary is the one that gives the lowest error over all possible new boundary locations. Our implementation requires a beginning group structure, a set of candidate new boundary locations, and a set of reference reaction rates. As a proof of concept, we used WIMS-69 as the initial group structure, XMAS-172 as the ending group structures, and a 344-group reference group structure. Testing on two simple, homogenized reactor problems, we found that hierarchical division was able to reduce the error by a factor of around 5 with an increase of only 15% in the number of groups. Because hierarchical division can get stuck in local minima, it often reaches a plateau in its error reduction capability as many groups are added. Nevertheless, we find hierarchical division has strong potential to make good group structures into great group structures at a modest increase in computational cost. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Estimating the impact of tariff-driven behind-the-meter storage operation on distribution grid investments

Increasing growth of distributed solar photovoltaics (PV) and electric vehicles (EV) can strain local distribution networks and require costly upgrades. Distributed battery storage, often deployed alongside PV, can be used to mitigate those costs, depending on how batteries are operated. This study evaluates the potential deferral value of distributed battery storage across a range of tariff structures, focusing on the rate structures most commonly available to residential customers today and related variants. Deferrals are evaluated with a least-cost distribution grid expansion optimization model to identify requirements on line reconductoring, transformer upgrades, and voltage regulator installations under each tariff. Results show that TOU rates and net billing tariffs can yield meaningful deferral value, depending on specific tariff structure features. Under the best performing tariff structure tested, storage produced a median annualized deferral value of $7.18 per kW of storage capacity ( kW S ) across all feeders in the sample, though deferral values were considerably larger for feeders with peak loads that coincide with utility system peak, i.e., timing of TOU peak period. In contrast, under an unrestricted TOU design with no restrictions on grid charging or discharging, the median deferral value was $0/ kW S illustrating the critical importance of tariff structure details.

Rodriguez-Garcia, Luis↗
DOE OSTI2025

Model Development for the ACME Lab Modular Wall and A-Frame Assemblies

The structural frame used for conducting large structural tests was replaced by the ACME (Applied Combined Mechanical Environments) Lab in Building 860 of Sandia National Laboratories in Albuquerque, NM. This new design required simulation and analysis to verify maximum loads and corresponding factors of safety. Two major assemblies which are part of the ACME Lab, the Modular Wall and A-Frame, were designed to operate with a multitude of components in various configurations and with varying loads. Simulations of the Modular Wall and A-Frame structures were performed through explicit analysis to determine safety factors for numerous loading scenarios. The Modular Wall had safety factors of 1.1 for the lateral, diagonal, and gusset loading conditions. The A-Frame had safety factors of 2 for all loading conditions simulated.

42 ENGINEERING↗
DOE OSTI2021

Effect of Li metal addition on corrosion control of Hastelloy N and stainless steel 316H in molten LiF-NaF-KF

Molten fluoride salts are used in various energy harvesting applications such as solar collectors and molten salt nuclear reactors (MSRs). Thermodynamically driven selective dissolution of alloying elements due to impurities present within the fluoride salts have been identified to be the main corrosion mechanism for structural alloys in molten fluoride salts. Impurities in these salts, during salt preparation as well as during operation, can be difficult to control. One way to prevent the selective dissolution of active alloying elements is to make the molten salt reducing by either purifying it to remove impurities or to add some reactive metal that will react with the impurities and make the salt reducing. Here this study is focused on the corrosion behaviour of Hastelloy N and 316H stainless steel in molten LiF-NaF-KF eutectic mixture (FLiNaK) at 700°C and how this behaviour changes with the addition of Li metal as a reducing impurity. Our results indicate that the active metal addition like Li can be very effective in controlling the redox behaviour of salt, which in-turn can mitigate corrosion. Even the addition of small quantities of Li metal can mitigate the selective dissolution of active alloying elements for the tested structural materials in FLiNaK. Our results also suggest that the presence of excess amounts of Li, above the minimum concentration required to react with the impurities in FLiNaK, does not have any detrimental effect in terms of formation of new intermetallic phases at the surface of the selected alloys under tested conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Atomic layer deposition frequency-multiplied Fresnel zone plates for hard x-rays focusing

The design and fabrication of Fresnel zone plates for hard x-ray focusing up to 25 keV photon energies with better than 50 nm imaging half-pitch resolution is reported as performed by forming an ultrananocrystalline diamond (UNCD) scaffold, subsequently coating it with atomic layer deposition (ALD) with an absorber/phase shifting material, followed by back side etching of Si to form a diamond membrane device. The scaffold is formed by chemical vapor-deposited UNCD, electron beam lithography, and deep-reactive ion etching of diamond to desired specifications. The benefits of using diamond are as follows: improved mechanical robustness to prevent collapse of high-aspect-ratio ring structures, a known high-aspect-ratio etch method, excellent radiation hardness, extremely low x-ray absorption, and significantly improved thermal/dimensional stability as compared to alternative materials. Central to the technology is the high-resolution patterning of diamond membranes at wafer scale, which was pushed to 60 nm lines and spaces etched 2.2-mu m-deep, to an aspect ratio of 36:1. The absorber growth was achieved by ALD of Ir, Pt, or W, while wafer-level processing allowed to obtain up to 121 device chips per 4 in. wafer with yields better than 60%. X-ray tests with such zone plates allowed resolving 50 nm lines and spaces, at the limit of the available resolution test structures.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Final Report: Self-Consolidating Concrete Construction for Modular Units

This report focuses on work completed on DE-NE0000667, Self-Consolidating Concrete for Modular Units, in connection with the Department of Energy Nuclear Energy Enabling Technologies (DOE-NEET) program. This project was completed in the School of Civil and Environmental Engineering at the Georgia Institute of Technology, with Westinghouse Corporation as the industrial partner. The primary objective of this project was to develop self-consolidating concrete (also termed “self-compacting concrete” or SCC) mixtures so that concrete placement can be made into steel plate composite (SC) modular structures without the need for continuous concrete placement. As part of the research, SCC mixtures were developed and validated to ensure sufficient shear capacity across cold-joints, while minimizing shrinkage and temperature increase during curing to enhance concrete bonding with the steel plate construction found in modular units. The SCC mixtures developed were able to carry shearing forces across the cold-joint boundaries. This “self-roughening” was achieved by adding a tailored fraction of lightweight aggregate (LWA) to the concrete mix, some of which raised to the surface during curing, forming a rough surface on which subsequent concrete placements were made. The self-roughening behavior was validated through three sets of structural tests. Shear friction on small-scale specimens with cold joints was assessed using varying fractions of LWA and with varying amounts of external steel plate reinforcement. The results show that the shear friction coefficient, to be used with the provisions of ACI 318-14, Section 22.9, can be taken as 1.35. Mid-scale beam tests were completed to assess the cold-joint capacity in both in-plane and out-of-plane bending. The results showed that the self-roughened joints performed as well as monolithic joints. The final assessment was a full-scale test using a steel composite module supplied by Westinghouse and similar in construction to the steel composite modules being assembled at the Vogtle and V.C. Summer plant expansions. The final test showed that the roughened cold-joint showed excellent shear and flexural capacity, and substantial ductility, when used in conjunction with steel composite construction.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2026

matsim-agents v1.0

matsim-agents is a multi-agent AI framework for atomistic materials simulation and discovery. It orchestrates large language models (LLMs), machine-learned interatomic potentials (MLIPs), and DFT codes into a single agentic loop running on laptops and DOE leadership-class supercomputers. MULTI-AGENT ORCHESTRATION A LangGraph state machine with three nodes: a Planner that converts a natural-language research objective into structured tasks; an Executor that dispatches atomistic tools and loops until the queue is empty; and an Analyst that summarizes results into a human-readable report. State is checkpointed after every step and human-in-the-loop gates can be inserted at any edge. HYPOTHESIS-DRIVEN DISCOVERY CHAT An interactive REPL (matsim-agents chat) that couples LLM dialogue with atomistic simulation. Chemical formulas are automatically detected in conversation turns and trigger a full crystal-phase exploration: structure generation → relaxation → stability scoring → result injection back into the conversation, creating a closed hypothesis-refinement loop. CRYSTAL PHASE ENUMERATION Given a composition, the phase explorer enumerates prototypes by stoichiometry: elemental (fcc/bcc/hcp/sc/diamond), binary 1:1 (rocksalt/CsCl/zincblende/ wurtzite/fluorite/rutile), ternary 1:1:3 (cubic perovskite), ternary 1:2:4 (perovskite + spinel), quaternary 1:1:2:6 (Fm-3m double perovskite). 2-D prototypes (graphene, h-BN, MoS2 2H/1T) and multilayer stacking are also supported via --include-2d and --num-layers. SUPERCELL GENERATION AND SITE DECORATION Auto-tiling to a minimum atom count (--min-atoms), explicit NxNxN tiling (--supercell), symmetry-distinct site decorations (--n-orderings), and isotropic lattice-scale sweeps (--lattice-scales) for volume bracketing. MLFF RELAXATION AND STABILITY SCORING HydraGNN (multi-headed GNN) drives structure relaxation via ASE with FIRE, BFGS, or BFGSLineSearch. Stability output: delta-E/atom ranking across phases and a max-residual-force dynamical-stability proxy. Other MLIPs (MACE, NequIP, Orb) can be plugged in through the same interface. DFT BACKENDS Quantum ESPRESSO pw.x and VASP 6.6 are first-class labellers. Both have validated GPU builds and SLURM/PBS launchers for three DOE platforms: Frontier (AMD MI250X, ROCm), Aurora (Intel PVC, oneAPI), Perlmutter (NVIDIA A100, CUDA). QE produces ~100 binaries (pw.x, ph.x, epw.x, ...). VASP supports scf, relax, vc-relax, and vc-relax-shape run types. ACTIVE-LEARNING LOOP matsim-agents al run CONFIG.yaml drives an iterative HydraGNN-DFT loop: MD generates candidates → ensemble/MC-dropout uncertainty selects the most informative → DFT labels them in parallel inside one allocation → dataset grows → HydraGNN retrains → repeat. DFT backend is a single YAML toggle (dft.backend: vasp | qe). LLM-generated seed structures are supported (no curated POSCAR library needed). Config uses ${VAR}, ${VAR:-default}, ${VAR:?msg} shell-style substitution for cross-user/cross-site portability. LLM BACKENDS Ollama (local, default), vLLM (HPC multi-GPU serving), OpenAI, Anthropic, HuggingFace Transformers+Accelerate. Selected at runtime via flag or env var with no code changes. HPC PORTABILITY Same Python entry points run on Frontier (ROCm 7.2), Aurora (oneAPI), and Perlmutter (CUDA 12). DFT and ML stacks are never co-loaded in the same shell; they couple through the scheduler and filesystem. Advanced multi-node launchers (serve, discovery-chat, single-relaxation, active-learning, QE warm-start) are provided for all three platforms. CODABENCH COMPETITION BUNDLE A self-contained benchmark: 159 atomistic test structures across 11 material classes, 5 tasks (formation energy, forces, ML relaxation, AI-DFT relaxation, phase stability ranking), public/private leaderboard split (30/70), and four ready-to-run baselines: MACE-MP-0, HydraGNN, UMA, AllScAIP.

Lupo Pasini, Massimiliano [Oak Ridge National Labo↗
DOE OSTI2021

A Poisson–Nernst–Planck Model of Ion Transport and Interface Segregation in Metal–Insulator–Semiconductor Structures and Solar Cells

A numerical model that describes the transport of mobile ionic species in metal–insulator–semiconductor (MIS) and photovoltaic (PV) devices subject to temperature and voltage stress is presented. The finite element method (FEM) is used to solve the Nernst–Planck equation while imposing Poisson's equation self-consistently as a restriction for the electrostatic potential. This allows the contribution of the ionic species to the potential to be taken into account. Using a variational formulation eases the implementation of diverse boundary conditions, including the incorporation of segregation kinetics at the device interfaces. Segregation across the dielectric–semiconductor interface is relevant to modeling the electronic device degradation in systems where contamination reaches the semiconductor. The model in closed systems with no-flux boundary conditions is validated first. In the limiting case of low contamination levels with respect to the gate bias, the FEM solution matches analytically derived approximations. Then, the implementation is broadened to include an open boundary at the dielectric–semiconductor interface to account for leakage of ions. The predicted time dependence of the flatband voltage in Na-contaminated MIS test structures agrees well with measurements. This model successfully captures the role of long-range ion transport at concentrations of relevance to electronic and PV device instability and neuromorphic computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Developing quantitative capabilities for a scanning microwave impedance microscope

Currently no instrument exists to quantitatively measure electrical properties (dielectric constant and conductivity) on sub-micron regions, a capability of extreme importance to measure the functioning of sub-micron structures and devices. In particular, such electrical measurements could support the development and manufacture of advanced energy related materials used in technologies such as photovoltaic cells, fuel cells and advanced batteries, thereby increasing performance and/or lowering production costs. The goal of this project is to develop microwave imaging add-on modules and probes capable of quantitatively measuring the electrical properties of small regions of a material using microwaves. These modules for scanning probe microscopes, such as atomic force microscopes, make use of the near-field interaction between the exciting microwaves and a material and can resolve regions 10 nanometers in size (less than a million atoms) with little perturbation of the material. In Phase 1 commercial probes and modified hardware were used to establish the feasibility of using microwave imaging systems to quantify local permittivity and conductivity. Repeatable measurements that vary in a systematic way with electrical parameters were obtained from a variety of samples. In Phase 2 research prototypes of the needed hardware and probes were developed and their performance against test structures and real-world samples was demonstrated. Result of this research project include demonstration of quantification of both permittivity and doping level at precisions up to 10% using multiple technical approaches. The level of performance and ease of use meets market expectations and the technology and protocols researched under this grant are currently being commercialized. Quantitative capabilities of this sort will provide a key capability to energy related technologies, and to a wide variety of semiconductor, biological, and materials science applications. Applications include both materials research in academic and industrial labs, as well as manufacturing applications. In a manufacturing environment the quantitative measurement and imaging capabilities could be used both as metrology for process control and as a tool for failure analysis and yield improvement.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Radiative Efficiency and Charge-Carrier Lifetimes and Diffusion Length in Polycrystalline CdSeTe Heterostructures

CdTe-based photovoltaics is a rapidly developing energy technology with one of the lowest levelized costs of electricity. But nonradiative Shockley-Read-Hall (SRH) recombination limits the efficiency of CdTe solar cells. Partial mitigation of bulk and grain-boundary SRH recombination was achieved by alloying CdTe with Se, and CdSe x Te 1-x absorbers are used in high-efficiency solar cells. Recently, interface recombination was significantly reduced with alumina passivation, but other properties of Al 2 O 3 /CdSe x Te 1-x /Al 2 O 3 heterostructures have not yet been investigated. Herein, further progress in understanding and developing polycrystalline heterostructures with x = 0.2 is reported. It is shown that external photoluminescence quantum yield is increased to 0.2%, quasi-Fermi-level splitting to 950 mV, minority carrier lifetimes to 750 ns, and mobility to 100 cm 2 Vs -1 . Such polycrystalline CdSe x Te 1-x electronic characteristics match or exceed CdTe single-crystal properties. The resulting charge-carrier diffusion length of ≈14 $\mu$m is several times greater than the absorber thickness in test structures and in typical CdTe solar cells. Herein, with passivation and absorbers, polycrystalline CdSeTe solar cell open-circuit voltage is increased from the current 76% of the Shockley-Queisser limit to 82%, or close to 1 V is reported.

14 SOLAR ENERGY↗
DOE OSTI2025

Degradation and Accelerated Recovery of Surface Passivation in n+, p+, and Intrinsic Poly-Si/SiOx Passivating Contacts for Silicon Solar Cells

We report on the degradation and recovery of surface passivation of fired poly-Si/SiOx passivating contacts with hydrogen containing Al2O3 during annealing in the dark and under illumination. Upon firing to a peak temperature of 670 degrees C, the iVoc for symmetric test structures with n+, p+, and intrinsic poly-Si/SiOx contacts decreases due to a loss of surface passivation. Upon further annealing over the temperature range of 200-350 degrees C in the dark, depending on the type of doping, the surface passivation either shows further degradation followed by recovery, or direct recovery to the initial iVoc. Annealing at higher temperatures and/or higher illumination intensities accelerates the kinetics for both degradation and recovery processes. We show that the degradation and recovery processes are thermally activated and proceed identically in subsequent firing and annealing steps showing their cyclic nature. We present a series reaction model to explain the kinetics of degradation and recovery processes for n+ and intrinsic poly-Si/SiOx contacts. By fitting the model's rate expressions to the data, the determined effective activation energy barriers for degradation and recovery for n+ poly-Si/SiOx contacts in the dark are 1.24 and 1.51 eV, which are lowered under 7.5 Suns illumination to 0.76 and 1.15 eV, respectively.

14 SOLAR ENERGY↗
DOE OSTI2017

Sputter-deposited WO x and MoO x for hole selective contacts

Here, reactive sputter deposited tungsten and molybdenum oxide (WO x , MoO x ) thin films are tested for their ability to form a hole selective contact for Si wafer based solar cells. A characterization approach based on analyzing the band bending induced in the c-Si absorber and the external and implied open-circuit voltage of test structures was used. It is shown that the oxygen partial pressure allows to tailor the selectivity to some extent and that a direct correlation between induced band bending and hole selectivity exists. Although the selectivity of the sputtered films is inferior to the reference films deposited by thermal evaporation, these results demonstrate a good starting point for further optimizations of sputtered WO x and MoO x towards higher work functions to improve the hole selectivity.

14 SOLAR ENERGY↗
DOE OSTI2018

Preparation and upconversion properties of rare earth doped core-shell Y(OH)3 and β-NaYF4 hybrid nanorods

Highlights: • Er{sup 3+}/Yb{sup 3+}-doped Y(OH)3@β-NaYF4@β-NaYF4 hybrid nanorods swere synthesized. • Upconversion intensity increases dramatically by ion exchange reaction, and it can be further enhanced through coating inert shells. • Formation mechanisms of the core-shell nanorods are discussed, as well as their upconversion properties. - Abstract: Er{sup 3+}/Yb{sup 3+}-doped Y(OH){sub 3}@β-NaYF{sub 4} core-shell nanorods are synthesized through in situ ion exchange reaction using Y(OH){sub 3} nanorods as templates. Further, inert shells of β-NaYF{sub 4} without activated dopants are coated by a facile hydrothermal method. Upconversion intensity increases dramatically by ion exchange reaction, and it can be further enhanced through coating inert shells. The maximal enhanced factor of inert coating reaches 6.58. On the basis of the structural tests and spectral data, formation mechanisms of the core-shell nanorods are discussed, as well as their upconversion properties.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

A low-noise CMOS pixel direct charge sensor, Topmetal-II -

In this paper, we report the design and characterization of a CMOS pixel direct charge sensor, Topmetal-II-, fabricated in a standard 0.35 μm CMOS Integrated Circuit process. The sensor utilizes exposed metal patches on top of each pixel to directly collect charge. Each pixel contains a low-noise charge-sensitive preamplifier to establish the analog signal and a discriminator with tunable threshold to generate hits. The analog signal from each pixel is accessible through time-shared multiplexing over the entire array. Hits are read out digitally through a column-based priority logic structure. Tests show that the sensor achieved a <15e - analog noise and a 200e - minimum threshold for digital readout per pixel. The sensor is capable of detecting both electrons and ions drifting in gas. Lastly, these characteristics enable its use as the charge readout device in future Time Projection Chambers without gaseous gain mechanism, which has unique advantages in low background and low rate-density experiments.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Characterization of the polysilicon resistor in silicon strip sensors for ATLAS inner tracker as a function of temperature, pre- and post-irradiation

The high luminosity upgrade of the Large Hadron Collider, foreseen for 2029, requires the replacement of the ATLAS Inner Detector with a new all-silicon Inner Tracker (ITk). The expected ultimate total integrated luminosity of 4000 fb –1 means that the strip part of the ITk detector will be exposed to the total particle fluences and ionizing doses reaching the values of 1.6 · 10 15 1 MeV n eq /cm 2 and 0.66 MGy, respectively, including a safety factor of 1.5. Radiation hard n + -in-p micro-strip sensors were developed by the ATLAS ITk strip collaboration and are produced by Hamamatsu Photonics K.K. The active area of each ITk strip sensor is delimited by the n-implant bias ring, which is connected to each individual n + implant strip by a polysilicon bias resistor. The total resistance of the polysilicon bias resistor should be within a specified range to keep all the strips at the same potential, prevent the signal discharge through the grounded bias ring and avoid the readout noise increase. While the polysilicon is a ubiquitous semiconductor material, the fluence and temperature dependence of its resistance is not easily predictable, especially for the tracking detector with the operational temperature significantly below the values typical for commercial microelectronics. Dependence of the resistance of polysilicon bias resistor on the temperature, as well as on the total delivered fluence and ionizing dose, was studied on the specially-designed test structures called ATLAS Testchips, both before and after their irradiation by protons, neutrons, and gammas to the maximal expected fluence and ionizing dose. The resistance has an atypical negative temperature dependence. It is different from silicon, which shows that the grain boundary has a significant contribution to the resistance. Finally, we discuss the contributions by parameterizing the activation energy of the polysilicon resistance as a function of the temperature for unirradiated and irradiated ATLAS Testchips.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗