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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Effect of the filler morphology on the crystallization behavior and dielectric properties of the polyvinylidene fluoride‐based composite

Abstract Ceramic/polymer composites can be chemically stable, mechanically strong, and flexible, which make them candidates for electric devices, such as pressure or temperature sensors, energy storage or harvesting devices, actuators, and so forth. Depending on the application, various electrical properties are of importance. Polymers usually have low dielectric permittivity, but increased dielectric permittivity can be achieved by the addition of the ceramic fillers with high dielectric constant. With the aim to enhance dielectric properties of the composite without loss of flexibility, 5 wt% of BaTiO 3 ‐Fe 2 O 3 powder was added into a polyvinylidene fluoride matrix. The powder was prepared by different synthesis conditions to produce core/shell structures. The effect of the phase composition and morphology of the BaTiO 3 ‐Fe 2 O 3 core/shell filler on the structure and lattice dynamics of the polymer composites was investigated. Based on the results of the thermal analysis, various parameters of ceramic/polymer composites were determined. Differences in the phase composition and morphology of the filler have an influence on the formation of various polyvinylidene fluoride allomorphs and the degree of crystallinity. Furthermore, the dielectric performances of pure polyvinylidene fluoride and the polymer/ceramic composites were measured.

Polymer Science↗
DOE OSTI2022

Powder Metallurgy HIP Process Study and Mechanical Property Evaluations for IN740H

The effects of hot isostatic pressing (HIP) parameters and powder size distribution (PSD) on the resulting microstructure and properties of powder metallurgy (P/M) IN740H have been investigated. Properties can be substantially tailored through the appropriate management of these parameters. Applying a thermal presoak to the input powder prior to the sintering stage of HIP can significantly increase average grain size and coarse grain fraction, enabling a trade for improved creep resistance at the expense of tensile strength. Here, powder thermal presoak was found to have a larger impact on microstructure and properties than the use of a coarser PSD alone. Additionally, substantial grain growth and grain boundary migration is observed in P/M IN740H at HIP temperatures above 1260°C. Given its inherently finer grain size, P/M HIP IN740H typically outperforms its cast and wrought counterparts in tensile response. Creep life at 700–800°C was inferior to wrought due to PPBs coincident with grain boundaries which served as cavity nucleation sites, leading to lower creep ductility. The ability to adjust the microstructure toward a more balanced creep and tensile behavior allows P/M HIP IN740H to be considered for high-temperature applications in advanced ultra-supercritical steam and supercritical carbon dioxide power cycles.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Combinatorial Synthesis and High-Throughput Characterization of Microstructure and Phase Transformation in Ni–Ti–Cu–V Quaternary Thin-Film Library

Ni–Ti–based shape memory alloys (SMAs) have found widespread use in the last 70 years, but improving their functional stability remains a key quest for more robust and advanced applications. Named for their ability to retain their processed shape as a result of a reversible martensitic transformation, SMAs are highly sensitive to compositional variations. Alloying with ternary and quaternary elements to fine-tune the lattice parameters and the thermal hysteresis of an SMA, therefore, becomes a challenge in materials exploration. Combinatorial materials science allows streamlining of the synthesis process and data management from multiple characterization techniques. In this study, a composition spread of Ni–Ti–Cu–V thin-film library was synthesized by magnetron co-sputtering on a thermally oxidized Si wafer. Composition-dependent phase transformation temperature and microstructure were investigated and determined using high-throughput wavelength dispersive spectroscopy, synchrotron X-ray diffraction, and temperature-dependent resistance measurements. Of the 177 compositions in the materials library, 32 were observed to have shape memory effect, of which five had zero or near-zero thermal hysteresis. These compositions provide flexibility in the operating temperature regimes that they can be used in. A phase map for the quaternary system and correlations of functional properties are discussed with respect to the local microstructure and composition of the thin-film library.

42 ENGINEERING↗
DOE OSTI2025

Directed energy deposition of radially functionally graded nickel based superalloys IN625 and IN738: Microstructure and mechanical properties

This study investigates the microstructure and mechanical properties of radially functionally graded (RFG) materials fabricated from nickel-based superalloys IN625 and IN738 using directed energy deposition (DED). RFG cylindrical deposits with radial gradients of IN625-IN738 and IN738-IN625 were successfully fabricated and confirmed to be crack-free through tailored composition grading, scan strategy and process parameters that minimized thermal gradients and solidification velocities. Microstructural analysis revealed distinct variations across the gradient, characterized by differences in dendrite arm spacing, microsegregation, and the formation of distinct γ' precipitates and carbide/boride phases (MC, M 6 C, M 2 C, and MB 2 ) in as-deposited (AD) conditions, which evolved into M 23 C 6 and M 2 B upon subsequent heat treatment (HT). EBSD showed predominant columnar grains with a [100] texture, while microhardness profiles demonstrated consistent variation across the gradients. Mechanical testing highlighted the synergy of the graded structure, combining IN738's strength with IN625's ductility, resulting in enhanced properties such as a yield strength of 1131 MPa, ultimate tensile strength of 1382 MPa, and elongation of 12 % for HT IN625-IN738 grading. Numerical simulations employing CALPHAD thermodynamic calculations and finite element thermal modeling are used to establish phase evolution and microstructural feature correlation with thermal profiles, aiding in the optimization of process-structure-property relationship.

Additive manufacturing↗
DOE OSTI2023

Environmental barrier coatings on enhanced roughness SiC: Effect of plasma spraying conditions on properties and performance

Environmental barrier coatings for SiC/SiC composites are limited by the melting temperature of the Si bond coating near 1414°C. Systems without a bond coating may be required for future turbine applications where material temperatures go beyond 1350 °C. Here, enhanced roughness SiC substrates were developed to assess coating adhesion without the bond coating. Two EBCs with different YbMS/YbDS ratios were produced via modified plasma spraying parameters. Coating microstructure, thermal expansion, and modulus were measured for comparison of coating properties. Cyclic steam exposures at 1350°C were performed to assess oxidation resistance. The EBC with increased concentration of Yb 2 SiO 5 secondary phase displayed a higher CTE, which is typically expected to decrease adhesion lifetimes due to an increase in stress upon thermal cycling. Yet, the EBC chemistry with increased Yb 2 SiO 5 concentration was able to experience longer cycling times prior to coating delamination, likely due to interface interactions with the substrate and the thermally grown oxide.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Machine learning-based optimization of air-cooled heat sinks

Machine learning-based models using Artificial Neural Network (ANN) and greedy search algorithm are used to optimize air-cooled parallel plate-finned heat sinks (PPFHSs) subjected to laminar flow over an extensive range of design parameters. Here, the thermal and hydraulic performances of PPFHSs are represented by heat transfer coefficient (h) and pressure drop (ΔP), respectively. Optimization objectives for PPFHS designs can vary from industry to industry depending on their design priorities. The present study proposes a novel and generalized optimization method that defines practical optimization objectives and provides an accurate optimization process to design effective PPFHSs for a wide range of industrial applications with different design requirements. Three optimization objectives are presented in this study: (i) the largest h PΔ, (ii) the largest h within a specified maximum allowed flow rate, and (iii) the lowest weight that maximizes h for operation within the maximum allowed flow rate. While the shortcoming of the first objective is demonstrated, the other two objectives are found to be suitable for designing effective heat sinks (HSs) across different applications. Results suggest a promising trend from the third objective to develop HSs with ~ 37-68% lower weight, 80-85% reduced ΔP, and negligible penalty in h compared with optimized HSs obtained from the second objective. However, since the third objective leads to HSs with thinner fins, structural analysis should be performed to ensure reliable operation of the HSs.

42 ENGINEERING↗
DOE OSTI2024

Ceramic–Metal (Cermet) Composites: A Review of Key Properties and Synthesis Methods Focused on Nuclear Waste Immobilization

Here this paper reviews key properties, applications, and examples of ceramic-metal composites (cermets), and metal matrix composites (MMC) with emphasis on their applicability as waste forms for immobilizing nuclear waste. While the literature is mature for vitrified and cementitious radioactive waste forms, cermet materials have not received adequate attention as potential candidates for immobilizing nuclear waste. To promulgate this effort, this review connects cermet and MMC design, such as hardened tools, with the chemistry of radioactive waste streams. A discussion on certification and qualification standards for cermet waste forms, literature gaps, and “how-to” sections on cermet processing techniques. Key parameters discussed include thermal conductivity, chemical durability, and waste loading, as well as examples for metal-containing waste forms. As cermet waste forms gain momentum within the community, this review paper aims ensure the end-of-life nuclear fuel cycle is addressed from a materials and waste disposition perspective.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Salt-Induced Polymorphs Observed in Colloidal Single Crystals

Polymorphs are solid materials with the same chemical composition but different crystallographic structures. A unique aspect of polymorphs is that they exhibit different physical properties, such as solubility, melting point, density, color, hardness, and bioavailability. Here, we synthesized polymorphs of colloidal crystals engineered with DNA by slow-cooling gold nanoparticle-core programmable atom equivalents (PAEs, particles with DNA sequences that control their bonding characteristics) under salt concentrations ranging from 0.5 to 4 M NaCl. This approach yielded a diverse set of single-crystalline phases with cubic, tetragonal, and hexagonal lattice symmetries. The structural transitions observed here arise solely from the modulation of interparticle repulsion via ionic strength and thermal processing. Notably, in certain cases, we observed diffusionless phase transformations, wherein the superlattices evolve from cubic to lower-symmetry tetragonal lattices. By tuning the thermal stability and salt concentration, we captured intermediate, metastable body-centered tetragonal structures during the slow-cool process, indicating that subtle changes in free energy can direct crystallization to low-symmetry phases. In conclusion, this study demonstrates that thermal and ionic parameters can be tuned to access and stabilize colloidal crystal polymorphs with emergent structures and interesting functional properties.

Colloidal crystallization↗
DOE OSTI2020

High-throughput phase-field simulations and machine learning of resistive switching in resistive random-access memory

Metal oxide-based Resistive Random-Access Memory (RRAM) exhibits multiple resistance states, arising from the activation/deactivation of a conductive filament (CF) inside a switching layer. Understanding CF formation kinetics is critical to achieving optimal functionality of RRAM. Here a phase-field model is developed, based on materials properties determined by ab initio calculations, to investigate the role of electrical bias, heat transport and defect-induced Vegard strain in the resistive switching behavior, using MO 2- x systems such as HfO 2- x as a prototypical model system. It successfully captures the CF formation and resultant bipolar resistive switching characteristics. High-throughput simulations are performed for RRAMs with different material parameters to establish a dataset, based on which a compressed-sensing machine learning is conducted to derive interpretable analytical models for device performance (current on/off ratio and switching time) metrics in terms of key material parameters (electrical and thermal conductivities, Vegard strain coefficients). These analytical models reveal that optimal performance (i.e., high current on/off ratio and low switching time) can be achieved in materials with a low Lorenz number, a fundamental material constant. This work provides a fundamental understanding to the resistive switching in RRAM and demonstrates a computational data-driven methodology of materials selection for improved RRAM performance, which can also be applied to other electro-thermo-mechanical systems.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Understanding, quantifying, and controlling the molecular ordering of semiconducting polymers: from novices to experts and amorphous to perfect crystals

Molecular packing and texture of semiconducting polymers are often critical to the performance of devices using these materials. Although frameworks exist to quantify the ordering, interpretations are often just qualitative, resulting in imprecise use of terminology. Here, we reemphasize the significance of quantifying molecular ordering in terms of degree of crystallinity (volume fractions that are ordered) and quality of ordering and their relation to the size scale of an ordered region. We are motivated in part by our own imprecise and inconsistent use of terminology in the past, as well as the need to have a primer or tutorial reference to teach new group members. We strive to develop and use consistent terminology with regards to crystallinity, semicrystallinity, paracrystallinity, and related characteristics. To account for vastly different quality of ordering along different directions, we classify paracrystals into 2D and 3D paracrystals and use paracrystallite to describe the spatial extent of molecular ordering in 1–10 nm. We show that a deeper understanding of molecular ordering can be achieved by combining grazing-incidence wide-angle X-ray scattering and differential scanning calorimetry, even though not all aspects of these measurements are consistent, and some classification appears to be method dependent. We classify a broad range of representative polymers under common processing conditions into five categories based on the quantitative analysis of the paracrystalline disorder parameter (g) and thermal transitions. A small database is presented for 13 representative conjugated and insulating polymers ranging from amorphous to semi-paracrystalline. Lastly, we outline the challenges to rationally design more perfect polymer crystals and propose a new molecular design approach that envisions conceptual molecular grafting that is akin to strained and unstrained hetero-epitaxy in classic (compound) semiconductors thin film growth.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Uncertainty Propagation from Experiment Measurements to Modeling Approaches: A Case for SMR Steam Entrainment Testing

To license new and advanced reactor designs, regulators must be convinced that their unique safety cases—relative to existing large scale reactors—have been adequately addressed by the designed reactor protection systems. In water cooled small modular reactors (SMRs), droplet entrainment in steam flow has significant implications on the progression of accident scenarios due to its compact design features, which requires representative test data applicable to SMR designs. Computer code, modeling and simulation (M&S) tools and models require adequate verification, assessment, and qualification. This includes M&S results validation against scaled empirical data within allowable uncertainty bands to gain regulatory approvals during the various stages of reactor system design, demonstration, and commercialization. However, measurement uncertainty within the empirical datasets and test data applicability ranges requires careful consideration of M&S inputs (i.e., boundary conditions, and initial conditions), and verification and validation efforts. This study focuses on uncertainty quantification in designing scaled test facilities for SMR applications with appropriate measurements and a standard data-reduction method to estimate thermal hydraulics characteristics parameters that incorporate physics phenomena of interest. In addition, this study supports the evaluation model development and assessment process using M&S that interfaces with advanced computing tools and digital twin capabilities. This will allow synchronization between experiment and modeling approaches for droplet entrainment testing and analysis, improving diagnostics, prognostics, and decision-making to accelerate regulatory approval.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

PIP-II 650 MHz Power Coupler Thermal Studies

The Proton Improvement Plan - II (PIP-II) project is underway at Fermilab with an international collaboration involving CEA in the development and testing of 650 MHz cryomodules. One of the first main contributions of the CEA was the participation in the design efforts for the current 50 KW CW 650 MHz power couplers. This paper reports some of the results of thermal and paramet-ric studies carried out by the CEA on these power couplers

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Single-crystal X-ray diffraction on the structure of (Al,Fe)-bearing bridgmanite in the lower mantle

Abstract Here we have performed single-crystal X-ray diffraction (SCXRD) experiments on two high-quality crystal platelets of (Al,Fe)-bearing bridgmanite (Mg0.88Fe0.0653+Fe0.0352+Al0.03)(Al0.11Si0.90)O3 (Fe10-Al14-Bgm) up to 64.6(6) GPa at room temperature in a Boehler-Almax type diamond-anvil cell. Refinements on the collected SCXRD patterns reveal reliable structural information of single-crystal Fe10-Al14-Bgm, including unit-cell parameters, atomic coordinates, and anisotropic displacement parameters. Together with Mössbauer and electron microprobe analyses, our best single-crystal refinement model indicates that the sample contains ~6.5 mol% Fe3+, 3.5 mol% Fe2+, and 3 mol% Al3+ in the large pseudo-dodecahedral site (A site), and ~11 mol% Al3+ in the small octahedral site (B site). This may indicate that Al3+ in bridgmanite preferentially occupies the B site. Our results show that the compression of Fe10-Al14-Bgm with pressure causes monotonical decreases in the volumes of AO12 pseudo-dodecahedron and BO6 octahedron (VA and VB, respectively) as well as the associated A-O and B-O bond lengths. The interatomic angles of B-O1-B and B-O2-B decrease from 145.2–145.8° at 4.2(1) GPa to 143.3–143.5° at 64.6(6) GPa. Quantitative calculations of octahedral tilting angles (Ф) show that Ф increases smoothly with pressure. We found a linear relationship between the polyhedral volume ratio and the Ф in the bridgmanite with different compositions: VA/VB = –0.049Φ + 5.549. Our results indicate an increased distortion of the Fe10-Al14-Bgm structure with pressure, which might be related to the distortion of A-site Fe2+. The local environmental changes of A-site Fe2+ in bridgmanite could explain previous results on the hyperfine parameters, abnormal lattice thermal conductivity, mean force constant of iron bonds and other physical properties, which in turn provide insights into our understanding on the geophysics and geochemistry of the planet.

Geochemistry & Geophysics↗
DOE OSTI2025

Microwave-Assisted Production of Polycarbonate Diols using Carbon Dioxide

Carbon dioxide (CO2) is a cheap and readily available resource that can be converted to value-added chemicals including fuels, polymers, and other products. One lucrative option is polycarbonate diols, which are the precursor to polyurethanes that find wide applications in automotive and aerospace industries. The traditional process for the synthesis of polycarbonate diols involves using hazardous phosgene and alcohols in a strongly basic medium that generates significant amounts of salt. Alternately, CO2 can be reacted with alkanediols over CeO2 catalysts to produce polycarbonate diols. For the current work, a microwave-assisted atmospheric flow system was investigated for converting CO2 into polycarbonate diols and was compared against a thermal system. Various parameters such as type and ratio of solvents, and the addition of dehydrating agents for the microwave system was tested. The different CeO2 catalysts used were characterized using Brunauer–Emmett–Teller (BET) surface area analysis, Raman spectroscopy, X-ray diffraction, and temperature programmed desorption (NH3-TPD and CO2-TPD).

CO2 utilization↗
DOE OSTI2026

An Ab Initio Molecular Dynamics Study of Key Thermodynamic Input Parameters for Computer Simulation of U-6Nb Solidification

The key to metallic fuel development is the fabrication of uranium metal and alloys into fuel forms. U-Nb alloys are one of the best candidates for a metallic fuel alloy with high-temperature strength sufficient to support the core, acceptable nuclear properties, good fabricability, and compatibility with usable coolant media. Melt processing has been a key component of the metallic fuel cycle, and process models require thermophysical parameters at elevated temperatures, particularly above the melting temperatures, regarding which experimental data are scarce, for accurate simulations and process development. By means of ab initio density-functional theory (DFT) quantum molecular dynamics (QMD), we have calculated the main thermophysical parameters—the density, thermal expansion coefficient, specific heat, thermal conductivity, melting temperature, latent heat of fusion, and viscosity—used in the modeling of the U-6 wt.% Nb alloy casting. The melting temperature of the U-6 wt.% Nb alloy at ambient pressure is obtained by means of QMD simulations using the Z-method. The ambient volume change and latent heat of melting of U-6 wt.% Nb are also derived from QMD simulations in conjunction with analytical fitting for the energy and pressure. The thermal conductivity for the solid U-Nb alloy is calculated from the semi-classical Boltzmann transport equation combined with an estimate of the electron relaxation time obtained from DFT simulations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Origin of the ring ellipticity in the black hole images of M87*

We investigate the origin of the elliptical ring structure observed in the images of the supermassive black hole M87*, aiming to disentangle contributions from gravitational, astrophysical, and imaging effects. Leveraging the enhanced capabilities of the Event Horizon Telescope (EHT)'s 2018 array, including improved (u,v)-coverage from the Greenland Telescope, we measured the ring's ellipticity using five independent imaging methods, obtaining a consistent average value of τ = 0.08−0.02+0.03 with a position angle of ξ = 50.1−7.6+6.2 degrees. To interpret this measurement, we compared it to general relativistic magnetohydrodynamic (GRMHD) simulations spanning a wide range of physical parameters including the thermal or nonthermal electron distribution function, spins, and ion-to-electron temperature ratios in both low- and high-density regions. We find no statistically significant correlation between spin and ellipticity in GRMHD images. Instead, we identify a correlation between ellipticity and the fraction of non-ring emission, particularly in nonthermal models and models with higher jet emission. These results indicate that the ellipticity measured from the M87* emission structure is consistent with that expected from simulations of turbulent accretion flows around black holes, where it is dominated by astrophysical effects rather than gravitational ones. Future high-resolution imaging, including space very long baseline interferometry and long-term monitoring, will be essential to isolate gravitational signatures from astrophysical effects.Key words: accretion, accretion disks / black hole physics / gravitation / galaxies: active** These authors have contributed equally to this work.*** NASA Hubble Fellowship Program, Einstein Fellow.† Deceased.

Dahale, Rohan [Granada U., Theor. Phys. Astrophys.↗
DOE OSTI2023

Scaling for Nuclear Reactor System: Overview

A scaling analysis is essential for predicting the behavior of a reactor system under various operating conditions, as well as for ensuring safe and reliable experimentation and adequate dataset generation for supporting the system code model development and assessment in accordance with USNRC guidelines 1.203. Testing and modeling can be carried out at various scales, from small test units to full-scale reactors, to validate the predictions produced by the analysis. However, due to the cost and challenges associated with full-scale testing, the nuclear industry uses scaled test facilities—integral effect test (IET) and separate effect test (SET)—to identify potential design issues and optimize the design to ensure regulatory compliance for safer operation and anticipated accident management. In general, IET facilities are non-nuclear thermal hydraulics test facilities. In contrast, SET facilities can be non-nuclear testing (e.g., steam generator, containment, pump system SETs) and nuclear testing (mostly fuel-material irradiation testing). IETs are used to study the system-level thermal-hydraulic behavior of the reactor coolant system (RCS) under different anticipated operational occurrences (AOOs) and design basis accidents (DBAs) such as loss-of-coolant-accident (LOCA) and loss-of-power (i.e., station blackout) and loss-of-flow (i.e., failure of RCS pump). Several LOCA scenarios could happen in reactor DBAs, such as main steam line break (MSLB), SG tube rapture (SGTR), break in direct vessel injection (DVI), and other small breaks LOCA. Scaling analysis determines the appropriate size and operating conditions for the test facility. This involves analyzing the system's thermal-hydraulic behavior at different scales and identifying the key parameters that affect the thermal-hydraulic behavior of the reactor. These key parameters can be identified so that the scaled facility can replicate the expected conditions in a prototypical setting. The scaled facility can simulate the same flow rates, pressure gradients, heat transfer coefficients, and fluid properties as the prototype. Scaling analysis is used to ensure that the results from these tests can be scaled up to predict the behavior of a full-scale prototype with an acceptable range of scaling distortions.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗