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DOE OSTI2019

Numerical Prediction of Oscillation Behaviors of a Multiphase Core–Shell Droplet During Interfacial Tension Measurement

Interfacial tension between molten high-temperature materials is to be measured using the electrostatic levitation furnace (ELF) and the electromagnetic levitator (ISS-EML) aboard the International Space Station. A levitated compound droplet of a concentric core–shell structure is excited either by an impulsive electromagnetic field or by a superimposed electrostatic field. The oscillation behavior of the compound droplet is analyzed to measure interfacial tension at the interface of the two phases. In support of the space experiments, a computational fluid dynamic model was developed to characterize the oscillation behavior of multiphase core–shell droplet. The developed model predicted the interfacial tension between molten copper-rich and cobalt-rich phases with a difference of 3.3 pct compared to the values reported in literature. The developed model is being utilized to investigate the influence of various test parameters on measured surface tension and also being extended for molten steel–molten slag systems.

36 MATERIALS SCIENCE↗

DOE OSTI2021

High Speed Hybrid Reluctance Motor Utilizing Anisotropic Materials

With high cost and volatility driving continued efforts to decrease reliance on the critical heavy rare earth materials used in traction drive applications, General Motors developed three variants of heavy rare earth-free (HRE-free) electric motors. The variants focused on taking advantage of advanced magnet technologies and new rotor topologies to improve mechanical strength and achieve power targets. The three variants were a HRE-free permanent magnet reluctance motor, a synchronous reluctance motor utilizing small HRE-free permanent magnets, and an induction motor with inserted copper bars and cast aluminum end-rings. Motors were designed with the intent of primary or secondary traction applications, depending on the topology. Variant 1 achieved performance comparable to HRE-containing permanent magnet motors through optimized topology and validation of HRE-free magnets, focusing on achieving energy products and demagnetization resistance comparable to those of HRE-containing magnets. Demagnetization testing demonstrated the motor robustness to currents and temperatures exceeding expected vehicle conditions, a key challenge to the use of HRE-free magnets. The Variant 1 motor also showed the best capability of meeting the US Drive technology 2020 targets, due to the high power-density of the permanent magnet motor and the potential cost reductions enabled by the removal of heavy rare earth materials. Variant 2 exhibited high efficiency in high speed regions due to the low high-speed losses, an important consideration for secondary traction applications, and significantly thrifted on magnet mass to reduce cost. Variant 3 contained copper bars within the induction rotor to reduce losses compared to cast aluminum, while using cast aluminum end-rings to reduce the cost and mass of the rotor. Optimization of the Cu-Al interface were focused on, as the interface is prone to forming brittle intermetallic compounds during the casting process. Prototypes of each motor variant were built and tested for performance, mechanical strength, and demagnetization resistance (Variants 1 and 2 only), with torque and power resulting close to the predicted values.

33 ADVANCED PROPULSION SYSTEMS↗

NASA NTRS1986

Graphite fiber intercalation: Basic properties of copper chloride intercalated fibers

In situ resistance measurements were used to follow the intercalation of copper chloride in pitch-based fibers. Subsequent single fiber resistivity measurements reveal a large range of resistivities, from 13 to 160 micro-ohms cm. Additional density measurements reveal a bimodal distribution of mass densities. The dense fibers have lower resistivities and correspond to the stage III compound identified by X-ray diffraction. Neither resistivity nor density correlate with diameter. Both energy dispersive spectroscopy and mass density data suggest that excess chlorine resides in the intercalated fiber, resulting in a stoichiometry of C4.9n CuCl2.5 (where n is the stage number) for the denser fibers. Finally, thermogravimetric analysis shows a 33 percent loss in mass upon heating to 700C. This loss in mass is attributed to loss of both chlorine and carbon.

Jaworske, D. A.↗

DOE OSTI2022

Solution-processable copper(I) iodide-based inorganic-organic hybrid semiconductors composed of both coordinate and ionic bonds

Three new one-dimensional (1D) All-In-One (AIO) type CuI-based hybrid semiconductors with both dative and ionic bonds between the inorganic and organic components have been successfully designed and synthesized by using the ligands containing both cationic center and coordination available sites. Structural analysis confirms that all compounds share the same formula of Cu 4 I 6 (L) 2 (L = ligand) and are composed of 1D-Cu 4 I 6 2- anionic chains that coordinate to cationic ligands. Additionally, these materials demonstrate high stability towards heat and moisture and excellent solution processability due to their unique bonding nature. They emit low energy light ranging from green to orange color (530-590 nm). The origin and mechanism of their emissions were studied by both experimental and theoretical methods. More importantly, all compounds can be easily fabricated into films by solution process, a desired but rare feature for most of CuI-based hybrids built of extended networks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

A competition between 2D and 3D magnetic orderings in novel mixed valent copper frameworks

Low-dimensional hybrid inorganic–organic frameworks exhibit high structural flexibility and allow for the inclusion of various magnetic and optically-active species into their host structures. The emergence of copper-based hybrid structures for various optical applications provides a promising foundation for exploring the integration of magnetic sublattices, paving the way for advancements in magneto-optical coupling and multifunctional materials. Herein, we introduce a novel class of hybrid copper frameworks with covalently-connected alternating magnetic 2D copper(II) formate and non-magnetic copper(I) bromide layers. The anionic framework is stabilized by A + cations to form ACu 5 Br 4 (COOH) 4 (A + = Na + , K + , Rb + , NH 4 + ) semiconductors (bandgaps 2.1–2.2 eV) with optical transitions suitable for optoelectronic applications. Comprehensive magnetometry studies show that ACu 5 Br 4 (COOH) 4 compounds exhibit low-dimensional 2D short-range antiferromagnetic order within the formate layers, characterized by strong exchange coupling (J/k B ∼ −100 K). Upon further temperature reduction, interactions between Cu(II) layers give rise to 3D long-range magnetic order at ∼40 K, despite the large (8.6–8.8 Å) spatial separation of the magnetic Cu(II) formate layers by nonmagnetic Cu(I)–Br bridging layers. This transition is further supported by electron paramagnetic resonance (EPR) spectroscopy. In conclusion, this study expands our understanding of low-dimensional hybrid frameworks and opens new avenues for the design of 2D multifunctional materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Population inversion X-ray laser oscillator

Oscillators are at the heart of optical lasers, providing stable, transform-limited pulses. Until now, laser oscillators have been available only in the infrared to visible and near-ultraviolet (UV) spectral region. In this paper, we present a study of an oscillator operating in the 5- to 12-keV photon-energy range. We show that, using the Kα 1 line of transition metal compounds as the gain medium, an X-ray free-electron laser as a periodic pump, and a Bragg crystal optical cavity, it is possible to build X-ray oscillators producing intense, fully coherent, transform-limited pulses. As an example, we consider the case of a copper nitrate gain medium generating ~ 5 × 10 10 photons per pulse with 37-fs pulse length and 48-meV spectral resolution at 8-keV photon energy. Our theoretical study and simulation of this system show that, because of the very large gain per pass, the oscillator saturates and reaches full coherence in four to six optical-cavity transits. We discuss the feasibility and design of the X-ray optical cavity and other parts of the oscillator needed for its realization, opening the way to extend X-ray–based research beyond current capabilities.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

The seventh blind test of crystal structure prediction: structure generation methods

A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first of two parts focusing on structure generation methods, many crystal structure prediction (CSP) methods performed well for the small but flexible agrochemical compound, successfully reproducing the experimentally observed crystal structures, while few groups were successful for the systems of higher complexity. A powder X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully determining a crystal structure from a low-quality PXRD pattern. The use of CSP in the prediction of likely cocrystal stoichiometry was also explored, demonstrating multiple possible approaches. Crystallographic disorder emerged as an important theme throughout the test as both a challenge for analysis and a major achievement where two groups blindly predicted the existence of disorder for the first time. Additionally, large-scale comparisons of the sets of predicted crystal structures also showed that some methods yield sets that largely contain the same crystal structures.

Chemistry↗

DOE OSTI2023

Direct catalytic conversion of alcohols to olefins of higher carbon number with reduced ethylene production

A catalyst composition for converting an alcohol to olefins, the catalyst composition comprising the following components: (a) a support (e.g., particles) comprising silicon and oxygen; (b) at least one of copper and silver residing on and/or incorporated into said support; and (c) at least one lanthanide element residing on and/or incorporated into said support. The catalyst may also further include component (d), which is zinc. Also described herein is a method for converting an alcohol to one or more olefinic compounds (an olefin fraction) by contacting the alcohol with a catalyst at a temperature of at least 100° C. and up to 500° C. to result in direct conversion of the alcohol to an olefin fraction containing one or more olefinic compounds containing at least three carbon atoms; wherein ethylene and propylene are produced in a minor proportion of the olefin fraction, and butenes and higher olefins are produced in major proportion.

Li, Zhenglong↗

NASA NTRS1976

Low-gravity processing of superconducting compounds

Low gravity conditions can be sustained on earth for several seconds in an evacuated drop tube. Because radiation cooling is most effective at high temperatures, the refractive metals and alloys are prime candidates for free fall solidification. The results of initial experiments on droplet formation, droplet release, critical size and evaporation losses are given. The time required for free fall solidification of different size droplets is calculated. The materials studied were copper, niobium and vanadium, and a niobium-tin alloys. Improvements in purity, composition, homogeneity and stoichiometry are expected during free fall solidification of niobium based alloys which should become evident in an increase in the superconducting transition temperature.

Otto, G. H.↗

DOE OSTI2023

Tetracopper σ‐Bound μ ‐Acetylide and ‐Diyne Units Stabilized by a Naphthyridine‐based Dinucleating Ligand

Abstract Reactions of a dicopper(I) tert ‐butoxide complex with alkynes possessing boryl or silyl capping groups resulted in formation of unprecedented tetracopper(I) μ ‐acetylide/diyne complexes that were characterized by NMR and UV/Vis spectroscopy, mass spectrometry and single‐crystal X‐ray diffraction. These compounds possess an unusual μ 4 ‐ η 1 : η 1 : η 1 : η 1 coordination mode for the bridging organic fragment, enforced by the rigid and dinucleating nature of the ligand utilized. Thus, the central π system remains unperturbed and accessible for subsequent reactivity and modification. This has been corroborated by addition of a fifth copper atom, giving rise to a pentacopper acetylide complex. This work may provide a new approach by which metal‐metal cooperativity can be exploited in the transformation of acetylide and diyne groups to a variety of substrates, or as a starting point for the controlled synthesis of copper(I) alkyne‐containing clusters.

Ríos, Pablo↗

DOE OSTI2023

Tetracopper σ‐Bound μ ‐Acetylide and ‐Diyne Units Stabilized by a Naphthyridine‐based Dinucleating Ligand

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2022

Un-Numbered Operational Areas PRL 229 Railroad Tie Disposal Area Pond Confirmation Sampling Report

This Confirmatory Sampling (CS) Report (CSR) was prepared for the National Aeronautics and Space Administration (NASA), Kennedy Space Center (KSC), Florida in accordance with the CS Work Plan (CSWP) (HGL, 2022a). The CSR summarizes investigation activities performed on the Railroad Tie Disposal Area (RTDA) of the Un-Numbered Operational Areas (UNOA), Potential Release Location (PRL) 229 located at KSC. HydroGeoLogic, Inc. (HGL) prepared this report under Contract Number 80KSC019D0012. The purpose of the CSR is to provide information to evaluate the level of potential contamination in surface water and sediment samples collected from the RTDA PRL 229 Pond and determine if contaminants pose unacceptable risks to ecological receptors. The CSR provides analytical data of 10 sets of surface water and sediment samples collected in 2021. Surface water samples were analyzed for volatile organic compounds (VOCs), semi-volatile organic compounds (SVOCs), polynuclear aromatic hydrocarbon (PAHs), metals, hardness, and salinity, while sediment samples were analyzed for metals, total organic carbon (TOC), SVOCs, PAHs, and total petroleum hydrocarbons (TPH). The CSR includes a Screening Level Ecological Risk Assessment (SLERA) conducted under KSC’s Resource Conservation and Recovery Act (RCRA) Corrective Action Program to determine if unacceptable risks to ecological receptors exist at PRL 229 Pond. Metals and PAHs were detected in surface water samples, including detections of antimony, arsenic, barium, calcium, copper, lead, magnesium, thallium, zinc, anthracene, benzo(a)anthracene, benzo(a)pyrene, benzo(b)fluoranthene, benzo(g,h,i)perylene, benzo(k)fluoranthene, chrysene, dibenzo(a,h)anthracene, fluoranthene, indeno(1,2,3-c,d)pyrene and pyrene. Based on measured salinity (1.03 to 1.21 parts per thousand), the pond was identified as freshwater. Sediment analytical results also contained detections of metals and PAHs, including antimony, arsenic, barium, beryllium, cadmium, chromium, copper, lead, mercury, nickel, selenium, thallium, zinc, anthracene benzo(a)anthracene, benzo(a)pyrene, benzo(b)fluoranthene, benzo(g,h,i)perylene, benzo(k)fluoranthene, chrysene, dibenzo(a,h)anthracene, fluoranthene, indeno(1,2,3-c,d)pyrene and pyrene. Potential risks to ecological receptors were evaluated in accordance with the SLERA Work Plan and the Decision Process Document for the Resource Conservation and Recovery Act (RCRA) Corrective Action Program at KSC (DPD) (Geosyntec, 2019), and using the 2021 sediment and surface water analytical results. Potential ecological receptors evaluated in the SLERA include the aquatic community, benthic invertebrates, aquatic birds, and aquatic mammals. The SLERA included Steps 2a through 2c of the Ecological Risk Assessment (ERA) process in accordance with the DPD. Using multiple lines of evidence, the SLERA concluded that many of the detected analytes are present at concentrations similar to those in background or reference locations at KSC, and/or at concentrations that would not pose a significant risk to ecological communities. There are no screening values available for the avian community, and PAHs are bioaccumulative compounds. For this reason, food web modeling was completed as a supplement to Step 2c to provide a quantitative evaluation of this exposure pathway. Food web modeling indicates that PAHs are unlikely to pose a risk to birds exposed to site sediment and surface water. Based on the results of the SLERA, the contaminants in sediment and surface water pose no to minimal risk to the ecological communities that could live or forage at the site. Based on the results of the SLERA, no further study is recommended for the RTDA Pond at PRL 229.

Confirmation Sampling↗

NASA NTRS1990

Composite superconducting wires obtained by high-rate tinning in molten Bi-Pb-Sr-Ca-Cu-O system

The preparation of high-T(sub c) superconducting long composite wires by short-time tinning of the metal wires in a molten Bi-Pb-Sr-Ca-Cu-O compound is discussed. The application of this method to the high-T(sub c) materials is tested, possibly for the first time. The initial materials used for this experiment were ceramic samples with nominal composition Bi(1.5)Pb(0.5)Sr2Ca2Cu3O(x) and T(sub c) = 80 K prepared by the ordinary solid-state reaction, and industrial copper wires from 100 to 400 microns in diameter and from 0.5 to 1 m long. The continuously moving wires were let through a small molten zone (approximately 100 cubic mm). The Bi-based high-T(sub c) ceramics in a molten state is a viscous liquid and it has a strongly pronounced ability to spread on metal wire surfaces. The maximum draw rate of the Cu-wire, at which a dense covering is still possible, corresponds to the time of direct contact of wire surfaces and liquid ceramics for less than 0.1 s. A high-rate draw of the wire permits a decrease in the reaction of the oxide melt and Cu-wire. This method of manufacture led to the fabrication of wire with a copper core in a dense covering with uniform thickness of about h approximately equal to 5 to 50 microns. Composite wires with h approximately equal to 10 microns (h/d approximately equal to 0.1) sustained bending on a 15 mm radius frame without cracking during flexing.

Grozav, A. D.↗

NASA NTRS2013

Low-Energy, Hydrogen-Free Method of Diamond Synthesis

Diamond thin films were deposited on copper substrate by the Vapor Solid (VS) deposition method using a mixture of fullerene C(sub 60) and graphite as the source material. The deposition took place only when the substrate was kept in a narrow temperature range of approximately 550-650 C. Temperatures below and above this range results in the deposition of fullerenes and other carbon compounds, respectively.

Varshney, Deepak↗

DOE OSTI2022

Magnetic structure and spin dynamics of the quasi-two-dimensional antiferromagnet Zn-doped copper pyrovanadate

We report magnetic properties of the antiferromagnet Zn x Cu 2-x V 2 O 7 (ZnCVO) with x ≈ 0.06 have been thoroughly investigated on powder and single-crystal samples. The crystal structure determination using powder x-ray and neutron diffraction confirms that our ZnCVO samples are isostructural with β-Cu 2 V 2 O 7 (β-CVO) with a small deviation in the lattice parameters. Macroscopic magnetic property measurements also confirm the similarity between the two compounds. The Cu 2+ spins were found to align along the crystallographic c axis, antiparallel to their nearest neighbors connected by the leading exchange interaction J 1 . Spin dynamics reveals a typical symmetric spin-wave dispersion with strong interactions in the bc plane and weak interplane coupling. The exchange interaction analysis indicates that the spin network of ZnCVO is topologically consistent with the previous DFT prediction but the values of leading exchange interactions are contradictory. Furthermore, rather than the predicted 2D honeycomb structure, the spin network in ZnCVO could be better described by the anisotropic 2D spin network composed of J 1 , J 5 , and J 6 interactions, four bonds per one spin site, coupled by weak interplane interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1984

A surface-analytical examination of stringer particles in aluminum-lithium-copper alloys

A surface analytical examination of powder metallurgy processed Al-Li-Cu alloys was conducted. The oxide stringer particles often found in these alloys are characterized. Particle characterization is important to more fully understand their impact on the stress corrosion and fracture properties of the alloy. The techniques used where SIMS (Secondary Ion Mass Spectroscopy) and SAM (Scanning Auger Microscopy). The results indicate that the oxide stringer particles contain both Al and LI with relatively high Li content and the Li compounds may be associated with the stringer particles, thereby locally depleting the adjacent matrix of Li solute.

Larson, L. A.↗

DOE OSTI2021

Copper Dendrites and Surface Engineering for Enhanced CO2 Reduction Research Report Paper

The electrocatalytic reduction of CO 2 (CO 2 R) into hydrocarbon fuels, such as ethylene and ethanol, provides an attractive pathway towards closing the industrial carbon cycle and producing chemicals using renewable electricity. Existing CO 2 R technologies can exhibit C 2+ product selectivity above 74% and operating current densities over 1.3 A/cm 2 , but none can achieve both simultaneously, limiting the commercial viability and scalability of this technology. Low CO 2 concentrations at the catalyst surface and competing side reactions such as the hydrogen evolution reaction (HER) inhibit C 2+ faradaic efficiencies and operational current densities. Additionally, the use of high surface area cathode geometries to increase operational current densities is under-investigated. In this work, we electrodeposit a macroporous copper dendrite film to form high surface area cathodes. These structures are then coated with a combination of hydrophobic/hydrophilic ionomers to achieve high electrochemically active surface areas (ECSA), form regions of intrinsic porosity, and maximize catalytic availability of CO 2 . Using these techniques, we hope to maximize C 2+ faradaic efficiencies (FE) and geometric partial current densities. The treated cathode compound macrostructure (~10μm-sized pores, and ~μm-long dendrites) and concomitant surface area allows increased geometric current densities while the ionomer coating simultaneously inhibits HER and increases hydrogen availability to improve C 2+ selectivity. Our results show that careful engineering of the catalyst-electrolyte interface can enhance CO 2 reduction product selectivity and efficiency.

10 SYNTHETIC FUELS↗

DOE OSTI2025

Ultra broadband yellow emitting lead-free metal halide perovskite like compounds with near-unity emission quantum yields

Metal halide perovskites (MHPs) are interesting semiconductor materials with potential for use in optoelectronic and photonic devices. Their practical applications are hindered due to the negative environmental effects of the lead ions (Pb 2+ ) used in these materials and stability issues. Exploring new environmentally friendly materials with lead-free metal halides and investigating the factors affecting their optical properties and stability are essential. The broadband emission and high (near-unity; ~100%) photoluminescence quantum yield (PLQY) of low-dimensional copper(I) halides make them great candidates for the next-generation luminescent materials for lighting applications. Here, a Cu(I) iodide based organic/inorganic hybrid halide (benzo-15-crown-5) 2 NaH 2 OCu 4 I 6 (BCNCI) with a zero-dimensional (0D) cluster was prepared. The BCNCI has a broadband yellow emission peaked at 548 nm with a near-unity PLQY (99.1%) upon excitation at 365 nm (ultraviolet). Upon excitation at 450 nm (blue), a high PLQY of 82% was also achieved. The luminescence mechanism was discussed in detail. Interestingly, BCNCI exhibits ultra-broad band excitation in the 300–500 nm range, which matches commercially available UV and blue-emitting chips. Compared to commercial YAG:Ce 3+ phosphors, the emission spectrum is sufficiently broad to cover the visible spectral region. This work illustrates a good example of developing an environmentally friendly white light source, using high-performance copper halides with adequate broadband excitation and emission.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗