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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

An SECM-Based Spot Analysis for Redoxmer-Electrode Kinetics: Identifying Redox Asymmetries on Model Graphitic Carbon Interfaces

The fundamental process in non-aqueous redox flow battery (NRFB) operation revolves around electron transfer (ET) between a current collector electrode and redox-active organic molecules (redoxmers) in solution. Here, we present an approach utilizing scanning electrochemical microscopy (SECM) to evaluate interfacial ET kinetics between redoxmers and various electrode materials of interest at desired locations. This spot-analysis method relies on the measurement of heterogeneous electron transfer rate constants (k f or k b ) as a function of applied potential (E-E 0 '). As demonstrated by COMSOL simulations, this method enables the quantification of Butler-Volmer kinetic parameters, the standard heterogeneous rate constant, k 0 , and the transfer coefficient, α. Our method enabled the identification of inherent asymmetries in the ET kinetics arising during the reduction of ferrocene-based redoxmers, compared to their oxidation which displayed faster rate constants. Similar behavior was observed on a wide variety of carbon electrodes such as multi-layer graphene, highly ordered pyrolytic graphite, glassy carbon, and chemical vapor deposition-grown graphite films. However, aqueous systems and Pt do not exhibit such kinetic effects. Our analysis suggests that differential adsorption of the redoxmers is insufficient to account for our observations. Displaying a greater versatility than conventional electroanalytical methods, we demonstrate the operation of our spot analysis at concentrations up to 100 mM of redoxmer over graphite films. Looking forward, our method can be used to assess non-idealities in a variety of redoxmer/electrode/solvent systems with quantitative evaluation of kinetics for applications in redox-flow battery research.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Nanoscale Control of Intrinsic Magnetic Topological Insulator MnBi 2 Te 4 Using Molecular Beam Epitaxy: Implications for Defect Control

Intrinsic magnetic topological insulators have emerged as a promising platform to study the interplay between the topological surface states and ferromagnetism. This unique interplay can give rise to a variety of exotic quantum phenomena, including the quantum anomalous Hall effect and axion insulating states. Here, in this study, utilizing molecular beam epitaxy (MBE), we present a comprehensive study of the growth of MnBi 2 Te 4 thin films on Si (111), epitaxial graphene, and highly ordered pyrolytic graphite substrates. By combining a suite of in situ characterization techniques, we obtain critical insights into the nanoscale control of MnBi 2 Te 4 epitaxial growth. First, we extract the free energy landscape for the epitaxial relationship as a function of the in-plane angular distribution. Then, by employing an optimized layer-by-layer growth, we determine the chemical potential and Dirac point of the thin film at different thicknesses and how this quantity is manifested by the dopant compensation from different antisite defects. Overall, these results establish a foundation for understanding the growth kinetics of MnBi 2 Te 4 and pave the way for future applications of MBE-grown thin films in emerging topological quantum materials.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Pitfalls in parameters: practical process development in chemical vapor processing of SiC

Vapor processing of high-value materials, such as silicon carbide (SiC), is of interest for many industries, including aerospace and energy production. Chemical vapor infiltration (CVI) of additively manufactured components is an especially attractive manufacturing process currently in development. Here, a novel development workflow is demonstrated with the H 2 –CH 3 SiCl 3 gas system for SiC to accelerate the process optimization of CVI SiC. A combination of calculated thermodynamics and high-throughput experimental chemical vapor deposition (CVD) coatings substantially reduced the experiments required with slow CVI processes. The computational results accurately predicted changes in the thermodynamic conditions tested, while CVD coatings – characterized by Raman spectroscopy – addressed changes in kinetic parameters. This workflow is also applicable to other vapor-processing systems, such as pyrolytic carbon, ZrC, or Si 3 N 4 .

Lamm, Benjamin W. [Oak Ridge National Laboratory (↗
DOE OSTI2025

Investigating Grain Structure and Microcracking in SiCf-SiCm Composites Using 4D-STEM

Silicon carbide (SiC) fiber-reinforced SiC matrix composites (SiCf-SiCm) are promising materials for accident-tolerant fuel (ATF) cladding in light water reactors. This paper, using four-dimensional scanning transmission electron microscopy (4D-STEM), studied the microstructure of SiCf-SiCm at nanoscale and provided grain statistics at the CVI/fiber region. Here, the results reveal that CVI region mainly contain irregular sub-micron grains (115 nm to 1800 nm) with a preferred orientation, while the fiber region has nano equiaxed grains (21 nm to 78 nm) with random orientations. Centered dark field imaging over the fiber regions verified the grain size measurement by 4D-STEM. Through 4D-STEM virtual dark field imaging and orientation mapping, intragranular propagation was identified as the fracture mechanism for a microcrack observed within the CVI region. The amorphous pyrolytic carbon layer was also shown to effectively arrest the microcrack.

4D-STEM↗
DOE OSTI2020

Single-pulse (100 ps) extended x-ray absorption fine structure capability at the Dynamic Compression Sector

Determining real-time changes in the local atomistic order is important for a mechanistic understanding of shock wave induced structural and chemical changes. However, the single event and short duration (nanosecond times) nature of shock experiments pose challenges in obtaining Extended X-ray Absorption Fine Structure (EXAFS) measurements - typically used for monitoring local order changes. Here, we report on a new single pulse (~100 ps duration) transmission geometry EXAFS capability for use in laser shock-compression experiments at the Dynamic Compression Sector (DCS), Advanced Photon Source. We used a flat plate of highly oriented pyrolytic graphite (HOPG) as the spectrometer element to energy disperse x-rays transmitted through the sample. It provided high efficiency with approximately 15% of the x-rays incident on the HOPG reaching an x-ray area detector with high quantum efficiency. This combination resulted in good signal-to-noise ratio (~10 3 ), energy resolution of ~10 eV at 10 keV, EXAFS spectra covering 100s of eV, and good pulse to pulse reproducibility of our single pulse measurements. Ambient EXAFS spectra for Cu and Au are compared to reference spectra, validating our measurement system. Comparison of single pulse EXAFS results for ambient and laser shocked Ge(100) shows large changes to the local structure of the short lived state of shocked Ge. The current DCS EXAFS capability can be used to perform single pulse measurements in laser shocked materials from approximately 9-13 keV. These EXAFS developments will be available to all users of the DCS.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Micro-Tensile Properties of Irradiated AGR-2 TRISO Fuel Pyrolytic Carbon (PyC) and Silicon Carbide (SiC) Coatings

Tristructural isotropic (TRISO) coated nuclear fuel particles are emerging as a versatile option for new reactor designs, with the silicon carbide (SiC) layer crucial for retaining fission products. However, the mechanical properties of TRISO coating layers, particularly after irradiation, are not fully understood due to their small size and high radioactivity. Recent in situ micro-tensile testing of various TRISO layers aims to better understand the SiC layer's failure mechanisms, advancing TRISO fuel qualification. These micro-tensile results will be presented.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Assessment and Improvement of Fission Product Transport Predictions of Particle Fuel in BISON

The U.S. Department of Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program aims to develop predictive capabilities by applying computational methods to the analysis and design of advanced reactor and fuel cycle systems. This program has been providing engineering-scale support for the development of BISON, a high-fidelity and high-resolution fuel performance tool. This study was motivated by the need to incorporate more physics-based models in BISON in order to foster tri-structural isotropic (TRISO) applications. This document details the integration of new modeling capabilities in BISON, including (1) development of pyrolytic carbon (PyC) and silicon carbide (SiC) layer anisotropic thermal and mass transport capabilities, (2) verification of the mass diffusion solution in TRISO modeling, (3) calibration of fission product diffusivity using Advanced Gas Reactor (AGR) experiments, (4) improved fission product release modeling by developing compact diffusion modeling capabilities, and (5) documentation of accelerated failure analysis on the BISON website. Improvements made to the diffusion models and parameters were documented and validated against AGR-1 and -2 experiment data.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Selected Area Deposition of High Purity Gold for Functional 3D Architectures

Selected area deposition of high purity gold films onto nanoscale 3D architectures is highly desirable as gold is conductive, inert, plasmonically active, and can be functionalized with thiol chemistries, which are useful in many biological applications. Here, we show that high-purity gold coatings can be selectively grown with the Me 2 Au (acac) precursor onto nanoscale 3D architectures via a pulsed laser pyrolytic chemical vapor deposition process. The selected area of deposition is achieved due to the high thermal resistance of the nanoscale geometries. Focused electron beam induced deposits (FEBID) and carbon nanofibers are functionalized with gold coatings, and we demonstrate the effects that laser irradiance, pulse width, and precursor pressure have on the growth rate. Furthermore, we demonstrate selected area deposition with a feature-targeting resolutions of ~100 and 5 µm, using diode lasers coupled to a multimode (915 nm) and single mode (785 nm) fiber optic, respectively. The experimental results are rationalized via finite element thermal modeling.

3-dimensional nanostructures↗
DOE OSTI2025

Two-Dimensional Silk Crystal Films as Matrix Layer for High-Performance Microelectronics

This study explores a bio-inspired approach for memristive devices by combining Keggin-type polyoxometalates (POMs)-[SiW 12 O 40 ] 4 (POM-T) and [PW 12 O 40 ] 3 (POM-P), with silk fibroin (SF) to create 2D SF–POM layers on highly ordered pyrolytic graphite (HOPG) as resistive switching layers for memristors. We propose that the ordered SF layer template 0D POMs facilitate the formation of conductive filaments, thereby enhancing the variability of the manufactured memristors. AFM analysis revealed that both SF and SF–POM layers shared similar morphologies, while SF–POM–T formed larger aggregates, likely due to the stronger acidity of POM-T, which probably caused SF to aggregate and alter its secondary structure. Scanning Kelvin probe microscopy (SKPM) revealed that POMs reduced the contact potential difference of HOPG, resulting in lower work functions. Compared to an SF device, the SF–POM–P device showed improved memristive behavior, with a larger current gap and good repeatability over multiple sweeps; whereas the SF–POM–T device did not exhibit memristor activity, likely due to acidity-induced disruption of the SF template’s order and CF formation. More importantly, SF–POM–P devices also demonstrated programmable memristive states. Finally, combining simulation-driven memristor modeling, we showcase a co-design workflow for advancing bioinspired memristors through new materials design, synthesis, and device modeling and development.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Deconsolidation and Leach Burn Leach of Seven As Irradiated AGR 5/6/7 TRISO Fuel Compacts from Capsules 2, 3, 4, and 5

Seven as-irradiated Advanced Gas Reactor (AGR) 5/6/7 compacts underwent destructive post-irradiation examination via deconsolidation-leach-burn leach at Idaho National Laboratory (INL). The selection of the compacts extended the upper and lower limits of time-average volume-average (TAVA) temperature for compacts that had gone through deconsolidation-leach-burn leach so far. The measured inventories of fission products and actinides in the compact matrix and outer pyrolytic carbon were reported. Results indicated unexpectedly higher rates of fuel kernel leaching compared to compacts from AGR-1 and AGR-2. These failure rates were attributed to damage during post-irradiation sample handling, rather than irradiation itself. AGR-5/6/7 compacts have little or no matrix coverage for some particles at the top and bottom ends of cylindrical fuel compacts, making them more fragile. Sixty particles were randomly sampled from each compact, and the gamma results were reported. Three SiC shells from were identified, one of which showed signs of chemical attack in the high-irradiation temperature compact.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Improving Heat Conduction of Insulated Metal Substrate with Thermal Pyrolytic Graphite Core for SiC Power Module Packaging

TPG-core IMS concept was jointly explored in this study. Integrating high thermally conductive TPG graphite core into IMS is expected to simultaneously achieve high thermal conductivity from TPG and electrical functionalities from IMS. Nearly 2x thermal conductivity and 30% weight saving was demonstrated on TPG-core IMS compared to conventional Cu-core IMS. Significant junction temperature reduction (11°C) in steady state and power cycling was revealed by the thermal analysis as the result of improved thermal spreading in plane and through the thickness. The study also proved the manufacturability and compatibility of this TPG-core IMS structure to the existing IMS production and power module assembling. Finally, the integration of TPG and IMS paves a new packaging route to increase heat load, improve reliability, simplify module design and reduce assembling cost and number of steps.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A macro-scale ruck and tuck mechanism for deformation in ion-irradiated polycrystalline graphite

A vein structure, which becomes more pronounced with increasing ion dose, was found on the surface of polycrystalline HOPG (highly oriented pyrolytic graphite) implanted by ex situ C + (up to 1.8 × 10 17 ions/cm 2 ), and in situ Ar + in a transmission electron microscope (TEM). These veins are found to be independent of the crystallographic orientations and are associated with the formation of pores. Underneath the veins, a triangular-shaped core was formed with the graphite platelet inside the core displaced up towards the surface. A macro-scale ‘ruck&tuck’ geometry was thus generated at these triangle structure boundaries. Progressive movement of dislocations along basal planes during irradiation was observed, and a mechanistic model was proposed on this basis to explain the vein formation. A small increase of c-spacing was observed with irradiation but it is believed that macro-scale vein formation plays a more vital role in the dimensional and property changes in polycrystalline graphite, especially when a stress gradient is present. Here, the model proposed also explains the change of thermal expansion in HOPG with irradiation. Together with Heggie’s ‘ruck&tuck’ and Barsoum’s ‘ripplocations’ models, the present model is considered to have provided an additional experimentally proven mechanism responsible for irradiation behaviour in graphite materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Edge states of α-bismuthene nanostructures

We present a systematic investigation of the edge states (ESs) of two-dimensional α-bismuthene (α-Bi) structures self-assembled on highly oriented pyrolytic graphite substrates, using scanning tunnelling microscopy and scanning tunnelling spectroscopy. The measurements are carried out for 3ML, 5ML and 7ML thick Bi structures. Our spectroscopy studies reveal clear features at the edges of the 5ML and 7ML thick structures, and the positions of the ESs coincide with the topographical step edges. In contrast, in 3ML structures the ESs appear to be absent and instead new states are sometimes observed, far from the topographical edge. These states are associated with a moiré pattern and result from strain-induced modulation of the topology. Our observations demonstrate the impact on the ESs of coupling to adjacent structures.

2D materials↗
DOE OSTI2026

Adsorption-Induced Surface Magnetism

We report the emergence of adsorption-induced magnetism from heterohelicene molecules on a nonmagnetic Cu(100) surface. Spin-polarized low-energy electron microscopy measurements reveal spin-dependent electron reflectivity for enantiopure 7,12,17-trioxa[11]helicene (TO[11]H) monolayers, indicating the formation of a spin-polarized state localized in the topmost copper layer. Control experiments on clean Cu(100) and TO[11]H on highly oriented pyrolytic graphite show no such effect, excluding artifacts and chirality-induced spin selectivity as origins. Spin-polarized density functional theory calculations with hybrid functionals attribute the magnetism to strong chemisorption, which induces hybridization between the molecular HOMO and copper s- and d-states, driving asymmetric spin-polarized charge redistribution at the interface. An extended Newns-Anderson-Grimley model incorporating on-site Coulomb repulsion in Cu d-orbitals reproduces the emergence of interfacial spin polarization above a threshold interaction strength, highlighting the key roles of hybridization parameters and Coulomb correlation. These findings reveal a mechanism for inducing magnetism at molecule-metal interfaces without inherently magnetic components, offering avenues for engineering spin-polarized states in organic-inorganic hybrid systems.

Hubbard model↗
DOE OSTI2024

Micro-tensile Properties of Fueled Irradiated AGR-2 TRISO-coated Particle Buffer, IPyC, and SiC Interlayer Regions

Tristructural isotropic (TRISO) coated nuclear fuel particles are proving to be a versatile fuel form for new reactor designs. Understanding the bounding strength and failure mode of each coating interface is important to both fuel quality evaluation and failure prediction. A mechanism of key significance is failure of the silicon carbide (SiC) layer to retain fission products due to incomplete tearing of the buffer layer. This is a two-step mechanism involving both mechanical failure in the buffer and inner pyrolytic carbon (IPyC) layers and degradation of the SiC layer through palladium silicides at the IPyC-SiC interface. However, the mechanical properties of TRISO particle coating layers have yet to be fully characterized due to the small dimension of TRISO fuel particles and high radioactivity. To investigate this mechanism, in situ micro-tensile properties of the buffer, IPyC, SiC, buffer-IPyC, and IPyC-SiC interlayer regions of fueled TRISO particles have been tested at both as-fabricated and irradiated conditions. Determination of the mechanical properties of these TRISO particle regions will lead to a better understanding of the SiC layer failure mechanism and enable progress towards TRISO fuel qualification.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Disparate Exciton-Phonon Couplings for Zone-Center and Boundary Phonons in Solid-State Graphite

The exciton-phonon coupling in highly oriented pyrolytic graphite is studied using resonant inelastic x-ray scattering (RIXS) spectroscopy. With ~70 meV energy resolution, multiple low energy excitations associated with coupling to phonons can be clearly resolved in the RIXS spectra. Here, using resonance dependence and the closed form for RIXS cross section without considering the intermediate state mixing of phonon modes, the dimensionless coupling constant g is determined to be 5 and 0.35, corresponding to the coupling strength of 0.42 eV+/-20 meV and 0.20 eV+/-20 meV, for zone center and boundary phonons, respectively. The reduced g value for the zone-boundary phonon may be related to its double resonance nature.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Absolute calibration of the conical crystal configuration of the zinc spectrometer (ZSPEC) at the OMEGA laser facility

In this study, we present the absolute calibration of the conical crystal for the zinc spectrometer (ZSPEC), an x-ray spectrometer at the OMEGA laser facility at the Laboratory for Laser Energetics. The ZSPEC was originally designed to measure x-ray Thomson scattering using flat or cylindrically curved highly oriented pyrolytic graphite crystals centered around Zn He-alpha emission at 9 keV. To improve the useful spectral range and collection efficiency of the ZSPEC, a conical highly annealed pyrolytic graphite crystal was fabricated for the ZSPEC. The conically bent crystal in the Hall geometry produces a line focus perpendicular to the spectrometer axis, corresponding to the detector plane of electronic detectors at large scale laser facilities such as OMEGA, extending the useful range of the spectrometer to 7–11 keV. Further, using data collected using a microfocus Mo x-ray source, we determine important characteristics of ZSPEC such as the dispersion, spatial resolution, and absolute sensitivity of the instrument. A ray-trace model of ZSPEC provides another point of agreement in calculations of the ZSPEC dispersion and crystal response.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Detonation-induced transformation of graphite to hexagonal diamond

In this work, we explore the structural evolution of highly oriented pyrolytic graphite (HOPG) under detonation-induced shock conditions using in situ synchrotron x-ray diffraction in the ns timescale. We observe the formation of hexagonal diamond (lonsdaleite) at pressures above 50 GPa, in qualitative agreement with recent gas gun experiments. First-principles density functional calculations reveal that under uniaxial compression, the energy barrier for the transition toward hexagonal diamond is lower than that for cubic diamond. Finally, no indication of cubic diamond formation was observed up to >70 GPa.

36 MATERIALS SCIENCE↗