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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Multimodal Analysis of Reaction Pathways of Cathode Materials for Lithium Ion Batteries

Conversion mechanism in lithium ion batteries provides higher capacity than intercalation mechanism since multiple numbers of electrons and lithium ions are associated. However, poor cycling stability, large voltage hysteresis, and low energy efficiency have been great challenges of conversion reaction. To address those issues, conversion-type electrode materials have been reformed via doping or substituting other elements. For example, iron fluorides (FeF 2 , FeF 3 ) have modified as iron oxyfluorides (FeF 1-x O x ), showing enhanced long-term stability. Furthermore, co-substituted (both anion and cation substituted) Fe 0.9 Co 0.1 OF (FeCoOF) was demonstrated excellent cycling stability. (capacity of 350 mAh g -1 at a current of 500 mA g -1 for 1000 cycles). Substituting anion and cation in iron fluoride has been suggested as an effective method to achieve better reversibility but understanding of lithiation reactions in co-substituted FeCoOF is not clear. This work takes advantage of ex-situ/ in-situ synchrotron X-ray based techniques and transmission electron microscopy to elucidate structural changes with lithium ion, which may provide fundamental insights into modifying conversion-type materials. Figure 1 presents discharge-charge curves and pair distribution function patterns acquired at each potential. As lithium ions were inserted, structural changes were noticed both at short-range and long-range. However, long-range ordering was nearly maintained even at 1 V, indicating absence of conversion reaction. Figure 2 shows lithiation induced structural evolution of a single FeCoOF nanorod observed in real time. As lithiation proceeds, the width of nanorods shows a stepwise increase, particularly A in figure 2d, which may indicate multiple steps of lithiation occur. Considering that conversion reaction takes place around 2 V in FeF 3 , co-substitution Co and O into iron fluoride may change thermodynamic features of lithiation reactions by lowering the initiation potential for conversion reaction. Instead, phase transformations occur at long-range order, which may help maintaining structural integrity during operation, eventually, achieving cycling stability.

25 ENERGY STORAGE↗
DOE OSTI2024

Simulation, Structural, Thermal and Mechanical Properties of the FeTiTaVW High Entropy Alloy

Developing new materials to be applied in extreme environments is an opportunity and a challenge for the future. High entropy alloys are new materials that seem promising approaches to work in nuclear fusion reactors. In this work, FeTaTiVW high entropy alloys were developed and characterized with Molecular Dynamic and Hybrid Molecular Dynamic Monte Carlo simulations. The simulation results show that phase separation originates a lower potential energy per atom and a high level of segregation compared to those of a uniform solid solution. Moreover, the experimental diffractogram of the milled powder shows the formation of a body-centred cubic-type structure and the presence of TiO2. In addition, the microstructure of the consolidated material evidenced three phases: W-rich, Ti-rich, and a phase with all the elements. This phase separation observed in the microstructure agrees with the Hybrid Molecular Dynamic Monte Carlo simulation. Moreover, the consolidated material’s thermal conductivity and specific heat are almost constant from 25 °C to 1000 °C, and linear expansion increases with increasing temperature. On the other hand, specific heat and thermal expansion values are in between CuCrZr and W values (materials chosen for the reactor walls). The FeTaTiVW high entropy alloy evidences a ductile behaviour at 1000 °C. Therefore, the promising thermal properties of this system can be attributed to the multiple phases and systems with different compositions of the same elements, which is exciting for future developments.

Martins, Ricardo (ORCID:0000000177685704)↗
DOE OSTI2024

On a High-Mirror Stellarator Reactor Exploratory Concept With Neutrons Concentrated on Centrifuge Liquids

In the framework of fusion energy research based on magnetic confinement, stellarators allow numerous degrees of freedom for the design of the magnetic trap and plasma shape. Taking advantage of these features, some plasma shapes might benefit several of the many integrated elements involved in commercial fusion reactors, like, e.g., decreasing the number, mass and complexity of replaced activated in-vessel components (IVC) (i.e., by using liquids), extraction of large power, tritium generation, and remote maintenance. Certainly, free-surface liquid materials were proposed for tokamaks and field-reversed configuration (FRC) to try to improve some of such elements, i.e., in advanced power extraction (APEX) studies. Some reactor-relevant quasi-isodynamic (QI) magnetic configurations exhibit a relatively straight sector of plasma and high magnetic mirror. The combination of those elements and possibilities in a single stellarator reactor concept might have some advantages, in spite of the uncertainties due to the current low technological readiness level (TRL). The proposed and studied reactor concept is based on a vacuum vessel having short curved sectors and longer wide cylindrical sectors, which encloses a high-mirror low-vertical-excursion magnetic configuration, and swirling liquids or rotating cylinders, which centrifuge molten Li salts located at the low field region. Thus, the molten salts (if possible covered by a thin layer of liquid lithium) would be located on the internal perimeter of the cylinder, to act as particle exhaust (except for helium), neutron power extractor, and tritium breeder. The high-mirror feature tries to concentrate the neutron power at the cylindrical sectors, which might avoid using breeding materials at the curved sectors. The different elements of the concept are exploratorily studied and defined, and the difficulties assessed.

centrifuge↗
DOE OSTI2021

Micro-cantilever beam experiments and modeling in porous polycrystalline UO 2

Understanding the impact of microstructure on the thermo-mechanical behavior of oxide nuclear fuels is vital to predicting their performance through multiscale models. Evaluating the mechanical properties at the sub-grain length scale is key to developing these multiscale models. In this work, 3D finite element (FE) models were constructed to simulate the micrometer-scale bending of micro-cantilever beams fabricated using porous polycrystalline uranium dioxide (UO 2 ) and tested at room temperature. Here, the results showed that the porosity and elastic anisotropy of individual grains can play a significant role in determining the effective mechanical properties of the material deduced from the tests. Specifically, the porosity had a non-negligible effect, given that the pore size was of the same order of magnitude as the dimensions of the micro-beams. Correlations between load-deflection data, pore location, and elastic properties (effective Young's modulus) were investigated using UO 2 micro-beam FE models, where pore clusters were included and placed at different locations along the length of the beam. Results indicated that the presence of pore clusters near the substrate, i.e., the clamp of the micro-cantilever beam, has the strongest effect on the load-deflection behavior, with the porosity leading to a reduction of stiffness that is the largest for any location of the pore clusters. Furthermore, it was also found that pore clusters located towards the middle of the span and close to the end of the beam have a comparatively small effect on the load-deflection behavior. Therefore, it is concluded that accurate estimates of Young's modulus can be obtained from micro-cantilever experiments after accounting for porosity on the one third of the beam length close to the clamp. This, in turn, provides an avenue to improve microscale experiments and their analysis in porous, anisotropic elastic materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Residually Stressed Bimaterial Beam Specimen for Measuring Environmentally Assisted Crack Growth

Background: Subcritical crack growth can occur in a brittle material when the stress intensity factor is smaller than the fracture toughness if an oxidizing agent (such as water) is present at the crack tip. Objective: Here we present a novel bi-material beam specimen which can measure environmentally assisted crack growth rates. The specimen is “self-loaded” by residual stress and requires no external loading. Methods: Two materials with different coefficient of thermal expansion are diffusion bonded at high temperature. After cooling to room temperature a subcritical crack is driven by thermal residual stresses. A finite element model is used to design the specimen geometry in terms of material properties in order to achieve the desired crack tip driving force. Results: The specimen is designed so that the crack driving force decreases as the crack extends, thus enabling the measurement of the crack velocity versus driving force relationship with a single test. The method is demonstrated by measuring slow crack growth data in soda lime silicate glass and validated by comparison to previously published data. Conclusions: The self-loaded nature of the specimen makes it ideal for measuring the very low crack velocities needed to predict brittle failure at long lifetimes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Precise Compositional Characterization of Plutonium Alloys by Electron Probe Microanalysis

Key Takeaway Points: • Unlike most other materials, the precise compositional analysis of plutonium, including compounds and alloys, is riddled by numerous difficulties that are unique to the element, including the high atomic number and radioactive nature. There’s work to be done! • Radioactive materials require special handling to ensure precise compositions can be measured by EPMA. • Mean Atomic Number background corrections are limited due to high average atomic number. • Mass Absorption Coefficients are unknown for most light elements. Quantification relies upon calibration curves. • Principal Component Analysis could be a useful tool to improve interpretation of complicated, multiple element X-ray maps.

Maner, IV, James L.↗
DOE OSTI2025

Few-mode and anisotropic quantum transport in InSb nanoribbons using an all-van der Waals material-based gate

High-quality electrostatic gating is a fundamental ingredient for successful semiconducting device physics, and a key element of realizing clean quantum transport. Inspired by the widespread improvement of transport quality when two-dimensional van der Waals (vdW) materials are gated exclusively by other vdW materials, we have developed a method for gating non-vdW materials with an all-vdW gate stack, consisting of a hexagonal boron nitride dielectric layer and a few-layer graphite gate electrode. We demonstrate this gating approach on MOVPE-grown InSb nanoribbons (NRs), a novel variant of the InSb nanowire, with a flattened cross-section. In our all-vdW gated NR devices we observe conductance features that are reproducible and have low- to near-zero gate hysteresis. We also report quantized conductance, which persists to lower magnetic fields and longer channel lengths than typical InSb nanowire devices reported to date. Additionally, we observe level splitting that is highly anisotropic in an applied magnetic field, which we attribute to the ribbon cross-section. The performance of our devices is consistent with the reduced disorder expected from the all-vdW gating scheme, and marks the first report of ballistic, few-modes quantum transport in a non-vdW material with an all-vdW gate. Our results establish all-vdW gating as a promising approach for high-quality gating of non-vdW materials for quantum transport, which is in principle applicable generically, beyond InSb systems. In addition, the work showcases the specific potential of all-vdW gate/InSb NR devices for enabling clean quantum devices that may be relevant for spintronics and topological superconductivity studies.

InSb↗
DOE OSTI2023

Testing of an Optical Fiber--Based Gamma Thermometer in the High Flux Isotope Reactor Gamma Irradiation Facility

This report describes the design, thermal modeling, and gamma irradiation testing of an optical fiber–based gamma thermometer (OFBGT), which was irradiated in the High Flux Isotope Reactor (HFIR) Gamma Irradiation Facility (GIF). OFBGTs are a promising technology for application in nuclear reactors because they can provide a distributed measurement of gamma ray heating rate, unlike thermocouple-based gamma thermometers, which are fixed in-core sensors that can be used in boiling water reactors to calibrate local power range monitors. OFBGTs measure gamma ray heating rate by measuring the temperature difference between a pair of optical fibers; one fiber is in thermal contact with a heat sink (usually the reactor coolant), and the other is in thermal contact with a thermally isolated mass. The device can be calibrated with a heating wire within the thermal mass. The OFBGT that was designed and fabricated at Oak Ridge National Laboratory can measure distributed gamma ray heating rate over an effective measurement length of 61 cm, and the outer diameter of the sensor is 12.7 mm, giving the prototypical sensor design a relatively small footprint. The sensor housing is backfilled with Ar to ensure a well-predicted thermal response that is not affected by humidity or chemical interactions during operation. For calibration, the sensor design uses a Ni–Cr wire, which can be supplied with currents from 0 to 1 A to capture the wide range of potential gamma ray heating rates expected in HFIR’s spent fuel elements. The OFBGT was thermally modeled analytically and numerically; both models account for temperature-dependent thermal conductivities of the materials and show good agreement. The thermal response of the sensor inside spent HFIR fuel elements was simulated for times up to 1 year after discharge of the fuel element. Out-of-pile open-air tests indicated that the steady-state response of the sensor matches modeled results within experimental uncertainty. Calibration tests were performed using electrical heating in the HFIR spent fuel pool, above the fuel elements, to establish a relationship between the difference in spectral shift measured by optical fibers located inside and outside the OFBGT and the applied electrical heating. Subsequently, the OFBGT was placed within the the spent fuel element from HFIR cycle 501 to measure the spatial profile of the gamma heating rates. Results showed good agreement between the theoretical and measured gamma dose rate profiles, with maximum deviations of ~10% or less.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

PIXE – State of the Art, Systems, Challenges

Particle-induced X-ray emission (PIXE) is an analytical technique for elemental analysis in which a charged-particle beam (most commonly protons, but also alpha particles or heavier ions) ionizes inner-shell electrons in target atoms. When these vacancies are filled by outer-shell electrons, the atom emits characteristic X-rays (e.g., Kα, Kβ, L-series) whose energies are unique to each element. Measuring the X-ray spectrum therefore enables identification of the elements present and, with appropriate calibration and modeling, their concentration. PIXE provides rapid, simultaneous, quantitative multi-element detection with trace-level sensitivity for many mid- to high-Z elements, often with minimal sample preparation. It is widely used across materials science (thin films, alloys, corrosion), geology (mineral chemistry, provenance) and environmental monitoring (aerosols, particulates, soils); semiconductor contamination analysis (wafer surface/trace metals), cultural heritage (pigments, inks, archaeological artifacts) and forensics (gunshot residue, glass/pain), and biological/medical studies (tissue/biomaterial trace-element mapping).

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Machine Learning in the Context of Laser-Induced Breakdown Spectroscopy

The integration of machine learning (ML) with Laser-Induced Breakdown Spectroscopy (LIBS) has revolutionized the analytical capabilities of LIBS. The combi-nation of both methods enables more accurate and efficient data analysis. While LIBS itself is a powerful technique for elemental analysis, the vast amount of spectral data it generates can be hard to interpret. Machine learning addresses these challenges by leveraging algorithms that can learn from data, identify patterns, and make predictions without explicit programming for the interpretation of each specific task. In LIBS application, ML techniques are used to enhance various analytical processes. For example, ML algorithms can classify materials based on their spectral fingerprints, predict the concentration of elements in a sample, and identify underlying patterns within complex datasets. Here, this application improves the precision of LIBS analyses while significantly reducing the time required for data processing and interpretation. In this chapter, the fundamental concepts of ML will be discussed first. Following this, the process of data splitting and the importance of feature selection will be examined. Several machine learning methods will then be closely examined, exploring how each can benefit LIBS analysis and highlighting their respective advantages and shortcomings. This structured approach will provide a comprehensive understanding of the integration of ML in the context of LIBS analysis.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Fabricating double-sided electrodynamic screen films

An electrode film is fabricated by using a flexographic printing system to print a first electrode pattern including a first set of parallel electrodes and a second electrode pattern including a second set of parallel electrodes onto a first surface of a transparent film using a catalytic ink, wherein elements of the first electrode pattern do not cross over elements of the second electrode pattern. The flexographic printing system prints a third electrode pattern including a third set of parallel electrodes onto a second surface of the transparent film using the catalytic ink, wherein the first, second and third sets of parallel electrodes are arranged in an interlaced pattern. A conductive metallic material is electrolessly plated onto the catalytic ink such that the elements of the first, second and third electrode patterns become conductive.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Inspection of next-generation EUV resists with nano-projectile secondary ion mass spectrometry

There is a rapidly growing need for new materials for extreme ultraviolet (EUV) lithography, which incorporate high EUV absorbing elements. Hybrid resists, which are a combination of inorganic and organic moieties, are promising as they offer both high EUV sensitivity and high etch resistance. However, there is a glaring lack of methods to examine the uniformity of these important materials at the nanoscale. We examine the capabilities of nano-projectile secondary ion mass spectrometry (NP-SIMS) to investigate hybrid resists. NP-SIMS is a mass spectrometry-based technique with high lateral resolution. Using NP-SIMS, a surface is probed stochastically with a suite of individual projectiles, 10 6 to 10 7 in total, separated in time and space. Examining these individual mass spectra allows for nanoscale investigation of the uniformity of the surface. We evaluated the performance of NP-SIMS using samples of poly(methyl methacrylate) (PMMA) infiltrated with varying amounts of InO x via vapor-phase infiltration (VPI), an organic–inorganic hybridization method derived from atomic layer deposition. Here, we found that NP-SIMS measurements contained abundant characteristic ions related to both the PMMA and infiltrated In. The intensity of In atomic ions increased linearly with the number of infiltration cycles; however, the uniformity of In and PMMA varied with the number of infiltration cycles. After one cycle, we found that both the PMMA and In were relatively inhomogeneous. The homogeneity improved with subsequent infiltration cycles. In addition, NP-SIMS measurements contained characteristic ions related to the infiltration reaction and provided insights into the VPI mechanism. Overall, the results show that NP-SIMS is capable of examining both the inorganic and organic moieties in a hybrid resist and will be an important method for understanding the performance of these materials for use in EUV lithography.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Modular Growth and Nucleation Formulations in Modular Plasticity Models

Recent investigations like the second and third Sandia Fracture Challenges have characterized and demonstrated the performance of a variety of failure techniques and models. These surveys have considered a wide breadth of models encapsulating both general failure criteria as well as those focusing on pore nucleation and growth. Extensive reviews exist on both topics. The former category generally consists of classic models like the Johnson-Cook or Wilkins criteria. These models were recently added to modular plasticity models in the Library of Advanced Materials for Engineering (LAME) as criteria for use with element death capabilities. The latter category was not treated in that effort. There exists a large class of failure models based on predicting the evolution of pores and failure associated with such microstructures. While the exact mechanisms and corresponding impact on the macroscale behavior remain an active area of research, a large suite of formulations have been proposed combining different features of both pore nucleation and subsequent growth. The most famous of these are based on the popular Gurson model of pore growth derived via micromechanical analysis assuming a plastically incompressible matrix. Numerous other models exist for both growth and nucleation and the Cocks-Ashby growth and Horstemeyer-Gokhale nucleation models have been used successfully in recent Sandia Fracture Challenges. This specific combination is colloquially referred to as the "BCJ-failure model as it has been frequently used with the Bammann-Chisea-Johnson plasticity model.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Volatile organic compound detection device

A volatile organic compound detection device includes a collector comprising: a collector material configured to collect volatile organic compounds given off from a patient's skin; a heater comprising a heating element, the heating element configured to emit a thermal pulse to desorb the volatile organic compounds from the collector material; and a flow channel configured to receive the volatile organic compounds desorbed by the heater; and a fastener configured to secure the collector to the patient's skin.

Arnold, Gary Stephen↗
DOE OSTI2024

Proton Conducting Neuromorphic Materials and Devices

Neuromorphic computing and artificial intelligence hardware generally aims to emulate features found in biological neural circuit components and to enable the development of energy-efficient machines. In the biological brain, ionic currents and temporal concentration gradients control information flow and storage. It is therefore of interest to examine materials and devices for neuromorphic computing wherein ionic and electronic currents can propagate. Protons being mobile under an external electric field offers a compelling avenue for facilitating biological functionalities in artificial synapses and neurons. In this review, we first highlight the interesting biological analog of protons as neurotransmitters in various animals. We then discuss the experimental approaches and mechanisms of proton doping in various classes of inorganic and organic proton-conducting materials for the advancement of neuromorphic architectures. Since hydrogen is among the lightest of elements, characterization in a solid matrix requires advanced techniques. We review powerful synchrotron-based spectroscopic techniques for characterizing hydrogen doping in various materials as well as complementary scattering techniques to detect hydrogen. First-principles calculations are then discussed as they help provide an understanding of proton migration and electronic structure modification. Outstanding scientific challenges to further our understanding of proton doping and its use in emerging neuromorphic electronics are pointed out.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Smoothing tool design and performance during subaperture glass polishing

During subaperture tool grinding and polishing, overlaps of the tool influence function can result in undesirable mid-spatial frequency (MSF) errors in the form of surface ripples, which are often corrected using a smoothing polishing step. Here, in this study, flat multi-layer smoothing polishing tools are designed and tested to simultaneously (1) reduce or remove MSF errors, (2) minimize surface figure degradation, and (3) maximize the material removal rate. A time-dependent convergence model in which spatial material removal varies with a workpiece-tool height mismatch, combined with a finite element mechanical analysis to determine the interface contact pressure distribution, was developed to evaluate various smoothing tool designs as a function of tool material properties, thicknesses, pad textures, and displacements. An improvement in smoothing tool performance is achieved when the gap pressure constant, $\overline{h}$ (which describes the inverse rate at which the pressure drops with a workpiece-tool height mismatch), is minimized for smaller spatial scale length surface features (namely, MSF errors) and maximized for large spatial scale length features (i.e., surface figure). Five specific smoothing tool designs were experimentally evaluated. A two-layer smoothing tool using a thin, grooved IC1000 polyurethane pad (with a high elastic modulus, E pad =360 MPa ), thicker blue foam (with an intermediate modulus, E foam =5.3 MPa ) underlayer, and an optimized displacement (d t =1 mm ) provided the best overall performance (namely, high MSF error convergence, minimal surface figure degradation, and high material removal rate).

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Increasing the composition range of a novel τ 11 -Al 4 Fe 1.7 Si alloy with additions of Mn

Automotive applications need low-cost, lightweight, high-temperature alloys to increase vehicle efficiency. The Al–Fe–Si system provides an opportunity to develop such a material, as it consists of three low-cost elements that are all abundant in nature. Specifically, the τ 11 -Al 4 Fe 1.7 Si ternary intermetallic phase is a high-temperature, lightweight phase with high strength and good corrosion resistance. However, this phase exhibits a narrow compositional range of stability, resulting in undesirable microstructures forming during solidification and processing, limiting its use in potential applications. Density functional theory (DFT) calculations and a thermodynamically-driven experimental approach utilizing diffusion couples were employed to study the effect of Mn on the stability and composition range of τ 11 -Al 4 Fe 1.7 Si. The DFT calculations showed a decrease in the energy of the structure when alloying with Mn. Experimental results confirmed the predictions from the DFT calculations, indicating that alloying with Mn increases the compositional range, and thus the processability of this phase. New phase diagrams and equilibria are proposed by exploring and determining phase boundaries for the τ 11 -Al 4 Fe 1.7 Si phase with Mn.

36 MATERIALS SCIENCE↗