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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Formation of Coherent 1H–1T Heterostructures in Single-Layer MoS 2 on Au(111)

Heterojunctions of semiconductors and metals are the fundamental building blocks of modern electronics. Coherent heterostructures between dissimilar materials can be achieved by composition, doping, or heteroepitaxy of chemically different elements. Here, we report the formation of coherent single-layer 1H–1T MoS 2 heterostructures by mechanical exfoliation on Au(111), which are chemically homogeneous with matched lattices but show electronically distinct semiconducting (1H phase) and metallic (1T phase) character, with the formation of these heterojunctions attributed to a combination of lattice strain and charge transfer. The exfoliation approach employed is free of tape residues usually found in many exfoliation methods and yields single-layer MoS 2 with millimeter (mm) size on the Au surface. Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM), scanning tunneling microscopy (STM), and scanning tunneling spectroscopy (STS) have collectively been employed to elucidate the structural and electronic properties of MoS 2 monolayers on Au substrates. Bubbles in the MoS 2 formed by the trapping of ambient adsorbates beneath the single layer during deposition, have also been observed and characterized. Lastly, our work here provides a basis to produce two-dimensional heterostructures which represent potential candidates for future electronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Perspective on Technical Lignin Fractionation

Technical lignin extracted from pulping and biorefining processes provides a class of complex and polydisperse phenolic polymers. Preparation of lignin with lower structural complexity and polydispersity through lignin fractionation is one of the primary solutions to engineer lignin into a value-added material. Sequential lignin fraction by pH controlled precipitation from 12 to 1 is one of the primary developed methods. Partial solubility of lignin in organic solvents is another promising method for lignin fractionation. Organic solvents with different polarity and solubility factors are able to fractionate lignin, yielding a more homogeneous chemical structure. As a modification of the lignin fractionation process using solvents, water/organic solvents mixture, such as propan-2-one, alcohols, and acetic acid, from room to high temperature has been proposed as a greener method for lignin fractionation. Using membrane technology is another promising method and current results indicate a good potential for lignin recovery and fractionation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Lowering the operating temperature of protonic ceramic electrochemical cells to <450 °C

Protonic ceramic electrochemical cells (PCECs) can be employed for power generation and sustainable hydrogen production. Lowering the PCEC operating temperature can facilitate its scale-up and commercialization. However, achieving high energy efficiency and long-term durability at low operating temperatures is a long-standing challenge. Here, in this work, we report a simple and scalable approach for fabricating ultrathin, chemically homogeneous, and robust proton-conducting electrolytes and demonstrate an in situ formed composite positive electrode, Ba 0.62 Sr 0.38 CoO 3–δ –Pr 1.44 Ba 0.11 Sr 0.45 Co 1.32 Fe 0.68 O 6–δ , which significantly reduces ohmic resistance, positive electrode–electrolyte contact resistance and electrode polarization resistance. The PCECs attain high power densities in fuel-cell mode (~0.75 W cm –2 at 450 °C and ~0.10 W cm –2 at 275 °C) and exceptional current densities in steam electrolysis mode (–1.28 A cm –2 at 1.4 V and 450 °C). At 600 °C, the PCECs achieve a power density of ~2 W cm –2 . Additionally, we demonstrate the direct utilization of methane and ammonia for power generation at <450 °C. Our PCECs are also stable for power generation and hydrogen production at 400 °C.

25 ENERGY STORAGE↗
DOE OSTI2025

High-throughput synthesis of high-entropy alloys via parallelized electric field assisted sintering

Materials discovery and design is an expensive and time-consuming process, though necessary to advance many engineering fields. In this work, a novel tooling design is utilized in conjunction with electric field assisted sintering (EFAS) to effectively create a new high-throughput synthesis technique: parallelized EFAS. Through this technique, a wide range of material compositions and geometries can be synthesized in parallel as isolated samples or as part of contiguous arrays. Multiple tooling designs are explored to examine both the flexibility and limitations of the technique. A series of increasing complex alloys is produced simultaneously using in situ alloying, beginning with pure Ni and adding equimolar constituents up to the septenary high-entropy alloy AlCoCrCuFeMnNi. Microstructural characterization reveals each sample is effectively fully dense and chemically homogenous while exhibiting phases in agreement with CALPHAD predictions. Scalability of parallelized EFAS is then experimentally demonstrated and the implications for materials discovery and automation are discussed.

36 - MATERIALS SCIENCE↗
DOE OSTI2024

Towards a self-consistent model of the convective core boundary in upper main sequence stars: I. 2.5D and 3D simulations

There is strong observational evidence that the convective cores of intermediate-mass and massive main sequence stars are substantially larger than those predicted by standard stellar-evolution models. However, it is unclear what physical processes cause this phenomenon or how to predict the extent and stratification of stellar convective boundary layers. Convective penetration is a thermal-timescale process that is likely to be particularly relevant during the slow evolution on the main sequence. We use our low-Mach-number S EVEN -L EAGUE H YDRO code to study this process in 2.5D and 3D geometries. Starting with a chemically homogeneous model of a 15 M ⊙ zero-age main sequence star, we construct a series of simulations with the luminosity increased and opacity decreased by the same factor, ranging from 10 3 to 10 6 . After reaching thermal equilibrium, all of our models show a clear penetration layer; its thickness becomes statistically constant in time and it is shown to converge upon grid refinement. The penetration layer becomes nearly adiabatic with a steep transition to a radiative stratification in simulations at the lower end of our luminosity range. This structure corresponds to the adiabatic ‘step overshoot’ model often employed in stellar-evolution calculations. The simulations with the highest and lowest luminosity differ by less than a factor of two in the penetration distance. The high computational cost of 3D simulations makes our current 3D data set rather sparse. Depending on how we extrapolate the 3D data to the actual luminosity of the initial stellar model, we obtain penetration distances ranging from 0.09 to 0.44 pressure scale heights, which is broadly compatible with observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

A practical guide for crystal growth of van der Waals layered materials

This Tutorial provides an overview of the techniques that are most commonly utilized to grow bulk van der Waals crystals. The materials discussed were selected to highlight various challenges that are often encountered during crystal growth. Additionally, in relatively equal parts, the text covers melt-based techniques, vapor transport growths, and the characterization of crystal quality with an emphasis on structural and chemical homogeneities. Furthermore, pertinent details are given regarding the growth and characterization of many specific compounds, with examples mostly drawn from our own research, and an effort is made to highlight cases where the growths offer a particular lesson or the conditions have a significant impact on the crystal’s physical properties. A primary goal is to motivate more researchers to grow crystals by providing general descriptions and considerations for different growth techniques and equipment while sharing some of our own lessons learned and best practices for the growth and characterization of layered van der Waals crystals. The Tutorial is not written solely for aspiring crystal growers, however, because any researcher who collaborates with a crystal grower can benefit from having a greater understanding and appreciation of the processes of crystal growth and materials development.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Spatially resolved properties of early-type group-dominant galaxies with MUSE: gas content, ionization mechanisms, and metallicity gradients

ABSTRACT With the goal of a thorough investigation of the ionized gas and its origin in early-type group-dominant galaxies, we present archival MUSE data for 18 galaxies from the Complete Local-Volume Groups Sample (CLoGS). These data allowed us to study the spatially resolved warm gas properties, including the morphology of the ionized gas, EW(H α), and kinematics as well as the gas-phase metallicity (12 + log(O/H)) of these systems. In order to distinguish between different ionization mechanisms, we used the emission-line ratios [O iii]/H β and [N ii]/H α in the BPT diagrams and EW(H α). We find that the ionization sources in our sample have variable impacts at different radii; central regions are more influenced by low-luminosity active galactic nuclei, while extended regions of low-ionization nuclear emission-line region-like emission are ionized by other mechanisms with post-asymptotic giant branch stars photoionization likely contributing significantly. We classified our sample into three H α +[N ii] emission morphology types. We calculate the gas-phase metallicity assuming several methods and ionization sources. In general, 12 + log(O/H) decreases with radius from the centre for all galaxies, independently of nebular morphology type, indicating a metallicity gradient in the abundance profiles. Interestingly, the more extended filamentary structures and all extranuclear star-forming regions present shallow metallicity gradients. Within the uncertainties these extended structures can be considered chemically homogeneous. We suggest that group-dominant galaxies in our sample likely acquired their cold gas in the past as a consequence of one or more mechanisms, e.g. gas-clouds or satellite mergers/accretion and/or cooling flows that contribute to the growth of the ionized gas structures.

Lagos, P. (ORCID:0000000223218657)↗
DOE OSTI2021

Understanding magnetic phase coexistence in Ru 2 Mn 1-x Fe x Sn Heusler alloys: A neutron scattering, thermodynamic, and phenomenological analysis

The random substitutional solid solution between the antiferromagnetic (AFM) full-Heusler alloy Ru 2 MnSn and the ferromagnetic (FM) full-Heusler alloy Ru 2 FeSn provides a rare opportunity to study FM-AFM phase competition in a near-lattice-matched, cubic system, with full solubility. At intermediate x in Ru 2 Mn 1-x Fe x Sn this system displays suppressed magnetic ordering temperatures, spatially coexisting FM and AFM order, and strong coercivity enhancement, despite rigorous chemical homogeneity. Here, we construct the most detailed temperature- and x-dependent understanding of the magnetic phase competition and coexistence in this system to date, combining wide-temperature-range neutron diffraction and small-angle neutron scattering with magnetometry and specific heat measurements on thoroughly characterized polycrystals. A complete magnetic phase diagram is generated, showing FM-AFM coexistence between x ≈ 0.30 and x ≈ 0.70. Furthermore, important insight is gained from the extracted length scales for magnetic phase coexistence (25–100 nm), the relative magnetic volume fractions and ordering temperatures, and remarkable x-dependent trends in magnetic and electronic contributions to specific heat. An unusual feature in the magnetic phase diagram (an intermediate FM phase) is also shown to arise from an extrinsic effect related to a minor Ru-rich secondary phase. The established magnetic phase diagram is then discussed with the aid of phenomenological modeling, clarifying the nature of the mesoscale phase coexistence with respect to the understanding of disordered Heisenberg models.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Redesigning protonic ceramic electrochemical cells to lower the operating temperature

Protonic ceramic electrochemical cells (PCECs) can operate at intermediate temperatures (450° to 600°C) for power generation and hydrogen production. However, the operating temperature is still too high to revolutionize ceramic electrochemical cell technology. Lowering the operating temperature to <450°C will enable a wider material choice and reduce system costs. We present approaches to redesigning PCECs via readily fabricated single-grain–thick, chemically homogeneous, and robust electrolytes and a nano-micro positive electrode. At 450°C, the PCECs achieve a peak power density of 1.6 watt per square centimeter on H 2 fuel, 0.5 watt per square centimeter on NH 3 fuel, and 0.3 watt per square centimeter on CH 4 fuel in fuel cell mode. In steam electrolysis mode, a current density of >0.6 ampere per square centimeter with a Faradaic efficiency of >90% is achievable at 1.4 volt and 400°C. In addition, exceptional durability (>2000 hours) has been demonstrated, with a degradation rate of <0.01 millivolt per 100 hours in fuel cell mode at 400°C.

Science & Technology - Other Topics↗
DOE OSTI2021

Solid Electrolyte Interphase Architecture Determined through In Situ Neutron Scattering

We demonstrate through a combination of in operando solvent exchange and depth-sensitive neutron reflectometry that the solid electrolyte interphase (SEI) formed after the initial lithiation of a silicon anode, using a standard LiPF6 ethylene carbonate/ethyl methyl carbonate electrolyte, is chemically homogeneous across the liquid-solid interface. The data show the SEI is accessible to solvent/salt exchange throughout the layer indicating the poorly bound nature of the SEI components. Further, the data indicates that P-F species, from the decomposition of the LiPF6 salt, are highly mobile and removed from the SEI with solvent exchange. Critically, the SEI layer is structurally homogenous, in contrast to the reports in the literature of an inorganic/organic bilayer, which is important to our understanding of SEI formation and chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Electrochemical Performance of Mixed Redox-Active Organic Molecules in Redox Flow Batteries

Designing electrolytes based on mixture of different organic redox active molecules brings the opportunity of enhancing the volumetric energy density of flow batteries and removes the requirement of high solubility for individual organic species in the mixture. Here, in the present work, we conduct computational and experimental analysis to investigate the electrochemical performance of mixed redox-active organic molecules. A zero-dimensional transient model is employed to investigate the changes in the half-cell potential and the concentrations and partial currents of individual redox reactions in a mixture of organic molecules over time. The model demonstrates the effects of individual properties of species such as kinetic rate constants, mass transfer coefficients, concentration ratios and standard redox potentials and reports the effect of energy-losing homogenous chemical redox reaction on the voltage efficiency and concentration ratios of the mixed species. Pairs of anthraquinone negolyte species were selected for an experimental case study. A mixture of 2,6-N-TSAQ and 2,6-DHAQ showed 40% increase in the volumetric energy density compared to the performance of 2,6-DHAQ alone. Based on the results of the experimental and computational analysis, we propose guidelines for the design of suitable mixed redox-active organic species.

25 ENERGY STORAGE↗
DOE OSTI2025

Discovery, Design, Synthesis and Testing of High Performance Structural Alloys (Final Technical Report)

The overarching goal of this project is to understand the phase stability and mechanical behavior of non-stoichiometric multi-principal element alloy (MPEA) materials. In order to identify suitable alloys, we plan to use a combinatorial thin film screening approach, in collaboration with scientists at Lawrence Berkeley National Laboratory who are performing computational work as well as complementary experimental work. Specific tasks within the scope of this project include the fabrication, using thin film deposition from six sputtering targets, of combinatorial samples with multi-dimensional gradients in composition and microstructure. These samples are studied to screen MPEA systems for promising candidate alloys with specific composition(s), based on characterization of composition, structure and mechanical behavior across the thin film. We want to produce single-phase MPEAs with chemical homogeneity in a given thin film region, simple grain structures, and no intermetallic phases present. Gradient films facilitate first-pass screening for desirable characteristics and inform the next stage of work that involves fabrication of bulk MPEA specimens for (tensile) mechanical testing and characterization. To make the bulk alloys, metal (elemental) pieces are melted to form MPEAs, followed by heat treatment to homogenize the composition and microstructure. A subset of alloys is also cast, using vacuum arc melting, to yield larger samples (diameter ~1 cm and length ~5-10 cm) and these allow us to assess viability of scale-up for the alloys in structural applications. Further processing plans include rolling and heat treatment to recrystallize selected bulk MPEAs and grow grains to different extents, in order to investigate size effects in the mechanical behavior of MPEAs. Microspecimen testing will be performed (primarily in tension) to assess the mechanical behavior over a range of temperatures. The deformation microstructure of mechanically tested alloys will be characterized using transmission electron microscopy (TEM) to provide a scientific basis for understanding the structure-property relationships in MPEA mechanical behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High Seebeck Coefficient from Screen-Printed Colloidal PbSe Nanocrystals Thin Film

Thin-film thermoelectrics (TEs) with a thickness of a few microns present an attractive opportunity to power the internet of things (IoT). Here, we propose screen printing as an industry-relevant technology to fabricate TE thin films from colloidal PbSe quantum dots (QDs). Monodisperse 13 nm-sized PbSe QDs with spherical morphology were synthesized through a straightforward heating-up method. The cubic-phase PbSe QDs with homogeneous chemical composition allowed the formulation of a novel ink to fabricate 2 μm-thick thin films through robust screen printing followed by rapid annealing. A maximum Seebeck coefficient of 561 μV K -1 was obtained at 143 °C and the highest electrical conductivity of 123 S m -1 was reached at 197 °C. Power factor calculations resulted in a maximum value of 2.47 × 10 -5 W m -1 K -2 at 143 °C. To the best of our knowledge, the observed Seebeck coefficient value is the highest reported for TE thin films fabricated by screen printing. Thus, this study highlights that increased Seebeck coefficients can be obtained by using QD building blocks owing to quantum confinement.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Stellar Abundance Maps of the Milky Way Disk

To understand the formation of the Milky Way's prominent bar it is important to know whether stars in the bar differ in the chemical element composition of their birth material as compared to disk stars. This requires stellar abundance measurements for large samples across the Milky Way's body. Such samples, e.g., luminous red giant stars observed by the Sloan Digital Sky Survey's APOGEE survey, will inevitably span a range of stellar parameters; as a consequence, both modeling imperfections and stellar evolution may preclude consistent and precise estimates of their chemical composition at a level of purported bar signatures, which has left current analyses of a chemically distinct bar inconclusive. Here, we develop a new self-calibration approach to eliminate both modeling and astrophysical abundance systematics among red giant branch (RGB) stars of different luminosities (and hence surface gravity $\mathrm{log} g$). We apply our method to 48,853 luminous APOGEE Data Release 16 RGB stars to construct spatial abundance maps of 20 chemical elements near the Milky Way's mid-plane, covering galactocentric radii of 0 kpc < R GC < 20 kpc. Our results indicate that there are no abundance variations whose geometry matches that of the bar, and that the mean abundance gradients vary smoothly and monotonically with galactocentric radius. We confirm that the high-α disk is chemically homogeneous, without spatial gradients. Furthermore, we present the most precise [Fe/H] versus R GC gradient to date with a slope of – 0.057 ±0.001 dex kpc –1 out to approximately 15 kpc.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1971

The kinetics of reaction of the by-products of ablative materials at high temperatures and the rate of heat transfer between hot surfaces and reactive gases

Research has been conducted by means of laboratory experiments to enhance understanding of the fundamental mechanisms of heterogeneous and homogeneous chemical reactions taking place during ablative processes that accompany the reentry or manned space vehicles into planetary atmospheres. Fundamental mechanisms of those chemical reactions believed to be important in the thermal degradation of ablative plastic heat shield materials, and the gases evolved, are described.

Spokes, G. N.↗
NASA NTRS1971

Cation disorder in shocked orthopyroxene.

The study of cation distributions over nonequivalent lattice sites in minerals may reveal information on the history of temperature and pressure in rocks. Chemically homogeneous orthopyroxene specimens were shocked under well-controlled conditions in the laboratory in order to provide a basis for the interpretation of more complex natural materials. As a result of the investigation it is concluded that the distribution of magnesium and iron over the M1 and M2 positions in Bamle enstatite shocked at 1 megabar is highly disordered. It corresponds to an equilibrium distribution of at least 1000 C.

Dundon, R. W.↗