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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

Casting of weldable graphite/magnesium metal matrix composites with built-in metallic inserts

Technology innovations directed at the advanced development of a potentially low cost and weldable graphite/magnesium metal matrix composites (MMC) through near net shape pressure casting are described. These MMC components uniquely have built-in metallic inserts to provide an innovative approach for joining or connecting other MMC components through conventional joining techniques such as welding, brazing, mechanical fasteners, etc. Moreover, the metallic inserts trapped within the MMC components can be made to transfer the imposed load efficiently to the continuous graphite fiber reinforcement thus producing stronger, stiffer, and more reliable MMC components. The use of low pressure near net shape casting is economical compared to other MMC fabrication processes. These castable and potentially weldable MMC components can provide great payoffs in terms of high strength, high stiffness, low thermal expansion, lightweight, and easily joinable MMC components for several future NASA space structural, industrial, and commercial applications.

Lee, Jonathan A.↗
DOE OSTI2020

Regulating off-centering distortion maximizes photoluminescence in halide perovskites

Abstract Metal halide perovskites possess unique atomic and electronic configurations that endow them with high defect tolerance and enable high-performance photovoltaics and optoelectronics. Perovskite light-emitting diodes have achieved an external quantum efficiency of over 20%. Despite tremendous progress, fundamental questions remain, such as how structural distortion affects the optical properties. Addressing their relationships is considerably challenging due to the scarcity of effective diagnostic tools during structural and property tuning as well as the limited tunability achievable by conventional methods. Here, using pressure and chemical methods to regulate the metal off-centering distortion, we demonstrate the giant tunability of photoluminescence (PL) in both the intensity (>20 times) and wavelength (>180 nm/GPa) in the highly distorted halide perovskites [CH3NH3GeI3, HC(NH2)2GeI3, and CsGeI3]. Using advanced in situ high-pressure probes and first-principles calculations, we quantitatively reveal a universal relationship whereby regulating the level of off-centering distortion towards 0.2 leads to the best PL performance in the halide perovskites. By applying this principle, intense PL can still be induced by substituting CH3NH3+ with Cs+ to control the distortion in (CH3NH3)1-xCsxGeI3, where the chemical substitution plays a similar role as external pressure. The compression of a fully substituted sample of CsGeI3 further tunes the distortion to the optimal value at 0.7 GPa, which maximizes the emission with a 10-fold enhancement. This work not only demonstrates a quantitative relationship between structural distortion and PL property of the halide perovskites but also illustrates the use of knowledge gained from high-pressure research to achieve the desired properties by ambient methods.

halide perovskites↗
DOE OSTI2025

Final Technical Report on Investigation of Short-range Ordering in Transition Metal Compounds by Diffuse Scattering

Future energy needs and sustainability require new materials with novel properties for such applications as energy production, storage and transport and microelectronics. Quantum materials with several competing interactions at the electronic level offer tremendous opportunity to discover, design and tune properties for such applications. Although it has been recognized that small deviations in atomic positions, driven by the competing electronic interactions, in crystalline materials can have significant impact on properties, it remains a challenge to accurately characterize such deviations (short-range order) due to the lack of advanced instruments and analysis tools to characterize them. This project used the powerful neutron and x-ray scattering instruments recently developed at the DOE user facilities to address this challenge. New methods and efficient analysis tools were employed to uncover the hidden ordering that is behind the unique properties of transition metal compounds. One example of hidden order revealed by this project comes from vanadium (IV) oxide (VO 2 ) and related compounds. The project found that the chemical bonds in VO 2 compete against each other, unlike most crystalline compounds where the chemical bonds cooperate to yield the ordered structure. This helps explain why different measurements yielded different, competing pictures about the nature of VO 2 , which has led to disagreement about where its physical properties come from. Another example from this project of hidden ordering comes from a class of compounds known as condensed Chevrel phases, which are superconducting compounds that are generally believed to be non-magnetic. The neutron scattering methods used in this project revealed evidence of magnetism, which usually does not coexist with superconductivity. In this case, magnetism is believed to be one part of a special type of electronic behavior that can occur in compounds that have one-dimensional bonding character.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Synthesis of molecular metallic barium superhydride: pseudocubic BaH 12

Following the discovery of high-temperature superconductivity in the La–H system, we studied the formation of new chemical compounds in the barium-hydrogen system at pressures from 75 to 173 GPa. Using in situ generation of hydrogen from NH 3 BH 3 , we synthesized previously unknown superhydride BaH 12 with a pseudocubic (fcc) Ba sublattice in four independent experiments. Density functional theory calculations indicate close agreement between the theoretical and experimental equations of state. In addition, we identified previously known P6/mmm-BaH 2 and possibly BaH 10 and BaH 6 as impurities in the samples. Ab initio calculations show that newly discovered semimetallic BaH 12 contains H 2 and H 3 – molecular units and detached H 12 chains which are formed as a result of a Peierls-type distortion of the cubic cage structure. Barium dodecahydride is a unique molecular hydride with metallic conductivity that demonstrates the superconducting transition around 20 K at 140 GPa.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Bimetallic Copper/Ruthenium/Osmium Complexes: Observation of Conformational Differences Between the Solution Phase and Solid State by Atomic Pair Distribution Function Analysis

High-energy X-ray scattering and pair distribution function analysis (HEXS/PDF) is a powerful method to reveal the structure of materials lacking long-range order, but is underutilized for molecular complexes in solution. Here we demonstrate the application of HEXS/PDF with 0.26 Å resolution to uncover the solution structure of five bimetallic Cu I /Ru II /Os II complexes. HEXS/PDF of each complex in acetonitrile solution confirms the pairwise distances in the local coordination sphere of each metal center as well as the metal...metal distances separated by over 12 Å. The metal…metal distance detected in solution is compared with that from the crystal structure and molecular models to confirm that distortions to the metal bridging ligand are unique to the solid state. This work presents the first example of observing sub-Ångström conformational differences by direct comparison of solution phase and solid-state structures and shows the potential for HEXS/PDF in the determination of solution structure of single molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Investigating the dislocation reactions on Σ3{111} twin boundary during deformation twin nucleation process in an ultrafine-grained high-manganese steel

Abstract Some of ultrafine-grained (UFG) metals including UFG twinning induced plasticity (TWIP) steels have been found to overcome the paradox of strength and ductility in metals benefiting from their unique deformation modes. Here, this study provides insights into the atomistic process of deformation twin nucleation at Σ3{111} twin boundaries, the dominant type of grain boundary in this UFG high manganese TWIP steel. In response to the applied tensile stresses, grain boundary sliding takes place which changes the structure of coherent Σ3{111} twin boundary from atomistically smooth to partly defective. High resolution transmission electron microscopy demonstrates that the formation of disconnection on Σ3{111} twin boundaries is associated with the motion of Shockley partial dislocations on the boundaries. The twin boundary disconnections act as preferential nucleation sites for deformation twin that is a characteristic difference from the coarse-grained counterpart, and is likely correlated with the lethargy of grain interior dislocation activities, frequently seen in UFG metals. The deformation twin nucleation behavior will be discussed based on in-situ TEM deformation experiments and nanoscale strain distribution analyses results.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Limits of Detection for EXAFS Characterization of Heterogeneous Single-Atom Catalysts

Single-atom catalysts (SACs), consisting of individual metal atoms dispersed on a support, attract attention due to their unique reactivity, efficient use of precious metals, and precise chemical tunability. Characterization of the metal species is crucial to substantiate structure–function relationships. Authors often use—and referees often require—X-ray absorption spectroscopy (XAS) data to prove the absence of clustered metal (or metal oxide) structures after pre-treatment and under in situ or operando conditions. However, there has been no critical assessment of the limitations of XAS in substantiating such conclusive statements, which is particularly important given the potential outsized influence of minority catalyst structures in dictating catalytic activity. Here, in this article, we quantitatively assess the detection limits of XAS to identify metal (or metal oxide) clusters in samples containing predominantly single atoms by modeling the extended X-ray absorption fine structure (EXAFS) of mixtures of structures. We identified that a significant fraction of clusters can coexist with SAC active sites (e.g., ~10% metallic Pt or ~40% oxidized Pt clusters in Pt/CeO 2 SACs), while eluding detection via EXAFS with any statistical significance. To generalize these conclusions, a descriptor-based screening of bulk metal oxides using a continuous Cauchy wavelet transform was proposed that suggests certain materials for which differentiating atomically dispersed metal species and metal oxide clusters would be infeasible by EXAFS (e.g., ReO x ). Based on this analysis, we suggest best practices for the study of SACs using EXAFS and provide recommendations to ensure that conclusions do not outpace the evidence used to support them. In this rapidly expanding research area, rigorous characterization will lead to greater understanding of the behavior of SACs and ultimately improved catalytic materials.

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

Benchmarking the AirSquared All-Metal Scroll Pump Against the Normetex 15 - Preliminary report

Tritium operations require specialized equipment for material compatibility, safety, and waste considerations. Non-metallic pump materials (polymer, oil, or grease) on a tritium-wetted surface can absorb tritium and/or undergo isotope exchange between tritium and more common protium, creating tritiated compounds that can result in material property modification via beta-radiolysis, inventory loss, reduced performance and special waste considerations, all of which increase the operating cost for a facility. Vacuum pumps move gas via a pressure differential between volumes of an operation. Several types of all-metal vacuum pumps exist for this application including metal bellows, diaphragm and scroll pumps. A metal bellows pump incorporates only metal components at the wetted surfaces. The common metal bellows pump employed in tritium facilities, the MB601 (Senior Metal Bellows, Sharon, PA, USA) creates a gas-motive force with a vacuum pressure between 30-40 torr. These pumps can efficiently move gas from one process step to another, as long as sub-30 torr pressures are not required. However, for higher vacuum demand, an all-metal scroll pump can be used with the bellows pump serving as a “backing” pump. This configuration typically provides an achievable vacuum of less than 20 mTorr. All-metal scroll pumps are a technology uniquely applicable to tritium gas handling. The industry standard all-metal scroll pump for glovebox-scale tritium operations is the Normetex 15 m 3 /hr, typically referred to as the Normetex 15 (Normetex Pompes, Pont Audemer, France). However, the final Normetex pumps were manufactured in 2012, rendering them no longer available. Eumeca SaRL (formerly Normetex) has developed and is marketing a scroll pump based on the design of the Normetex 15. A US company, AirSquared (Broomfield, Colorado), has developed and is marketing a potential alternative to the Normetex 15. The Gas Transfer Systems group (Q-7) of the Los Alamos National Laboratory (LANL) procured serial number 0001 of the AirSquared All Metal Vacuum Scroll pump model number V16H034A-C01 in 2019. The LANL Hydrogen Processing Laboratory (HPL) has been evaluating the performance of the pump compared to a Normetex pump as a potential replacement in tritium and fusion facilities requiring this type of pump.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Creation of Single-Photon Emitters in WSe 2 Monolayers Using Nanometer-Sized Gold Tips

Due to their tunable bandgaps and strong spin-valley locking, transition metal dichalcogenides constitute a unique platform for hosting single-photon emitters. Here, we present a versatile approach for creating bright single-photon emitters in WSe 2 monolayers by the deposition of gold nanostars. Our molecular dynamics simulations reveal that the formation of the quantum emitters is likely caused by the highly localized strain fields created by the sharp tips of the gold nanostars. The surface plasmon modes supported by the gold nanostars can change the local electromagnetic fields in the vicinity of the quantum emitters, leading to their enhanced emission intensities. Moreover, by correlating the emission energies and intensities of the quantum emitters, we are able to associate them with two types of strain fields and derive the existence of a low-lying dark state in their electronic structures. The findings here are highly relevant for the development and understanding of single-photon emitters in transition metal dichalcogenide materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Joining Light Metals with Polymer Composites Through Metal Overcasting

This work investigates a unique technique to join aluminum (Al) and magnesium (Mg) alloys to carbon fiber reinforced polymer (CFRP) composites without the use of adhesives or mechanical fasteners. The joints were made using an overcasting technique where the molten alloys were cast around the polymer composites using high pressure die casting method. Rapid cooling during casting allowed the composite to be embedded inside the cast metal without causing any gross damage to the former even though the molten metal temperature exceeded the melting point of the composite matrix by several 100’s of deg. C. The metal/composite interface was examined using optical microscopy and x-ray imaging and the joint strength was examined through tensile testing. Although evidence of polymer melting was evident in the x-ray images, the embedded section of the composite coupons retained their overall shape and integrity. Preliminary tension tests on Al/CFRP composites showed strength degradation of the CFRP and it failed near the metal/CFRP interface (outside the joint). Strength degradation in the CFRP suggests that the overcasting process needs further optimization to minimize thermal excursion in the CFRP. Nevertheless, the overcasting process shows great promise as a unique joining technique with application in fabricating light-weight structures for automotive and transportation industries.

overcasting, Casting, Mg Castings, Al Casting, Joi↗
DOE OSTI2024

Electrically-driven IMT and volatile memristor behavior in NdNiO 3 films

Abstract Transition metal oxides with insulator-metal transitions (IMTs) are uniquely suited for volatile memristor devices that mimic the spiking of biological neurons. Unlike most non-volatile memristors, which often operate via ion migration into filaments, volatile devices utilize a reversible phase change that returns to a ground state in the absence of applied stimulus. In these devices, Joule heating triggers the IMT and changes the bulk resistivity rather than influencing conduction through defects, as in previous studies. This volatile resistive switching behavior has previous been leveraged in niobium and vanadium oxides, but not in rare-earth nickelates, despite their tunable transition temperatures. This study demonstrates an electrically driven IMT in the prototypical rare-earth nickelate, NdNiO 3 , in large area devices. While previous work examining the electrically-driven IMT in NdNiO 3 suggests defect-dominated conduction, this study shows clear s-type negative differential resistance (NDR) consistent with temperature-dependent resistivity measurements. The NDR peak-to-valley voltage scales linearly with temperature as expected for conductivity pathways dominated by bulk IMT behavior. Unlike other transition metal oxides, which are modeled using the insulator-metal phase fraction as the internal state variable, a thermoelectric model with temperature as the internal state variable is found to more accurately describe the current–voltage characteristic of NdNiO 3 volatile memristors. Overall, we report the synthesis, fabrication, and characterization of NdNiO 3 volatile memristors with resistivity dominated by bulk-like IMT behavior which is scalable and not dependent upon oxygen vacancy migration or defect mediated conduction pathways.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Phonon-Assisted Intervalley Scattering Determines Ultrafast Exciton Dynamics in MoSe 2 Bilayers

While valleys (energy extrema) are present in all band structures of solids, their preeminent role in determining exciton resonances and dynamics in atomically thin transition metal dichalcogenides (TMDC) is unique. Using two-dimensional coherent electronic spectroscopy, we find that exciton decoherence occurs on a much faster timescale in MoSe 2 bilayers than that in the monolayers. We further identify two population relaxation channels in the bilayer, a coherent and an incoherent one. Our microscopic model reveals that phonon-emission processes facilitate scattering events from the K valley to other lower-energy Γ and Λ valleys in the bilayer. Our combined experimental and theoretical studies unequivocally establish different microscopic mechanisms that determine exciton quantum dynamics in TMDC monolayers and bilayers. Understanding exciton quantum dynamics provides critical guidance to the manipulation of spin-valley degrees of freedom in TMDC bilayers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2012

Studies of Thermophysical Properties of Metals and Semiconductors by Containerless Processing Under Microgravity

Electromagnetic levitation under microgravity provides unique opportunities for the investigation of liquid metals, alloys and semiconductors, both above and below their melting temperatures, with minimized disturbances of the sample under investigation. The opportunity to perform such experiments will soon be available on the ISS with the EML payload which is currently being integrated. With its high-performance diagnostics systems EML allows to measure various physical properties such as heat capacity, enthalpy of fusion, viscosity, surface tension, thermal expansion coefficient, and electrical conductivity. In studies of nucleation and solidification phenomena the nucleation kinetics, phase selection, and solidification velocity can be determined. Advanced measurement capabilities currently being studied include the measurement and control of the residual oxygen content of the process atmosphere and a complementary inductive technique to measure thermophysical properties.

Seidel, A.↗
DOE OSTI2023

Tunable Magnetic and Optical Anisotropy in ZrO 2 ‐Co Vertically Aligned Nanocomposites

Abstract Metamaterials have gained great research interest in recent years owing to their potential for property tunability, multifunctionality, and property coupling. As a new group of self‐assembled thin films, vertically aligned nanocomposite (VAN)‐based hybrid metamaterials have been demonstrated with significant anisotropic physical properties and a broad range of property tailorability, such as optical anisotropy, magnetic anisotropy, hyperbolic dispersion, and enhanced second harmonic generation properties. Herein, self‐assembled ZrO 2 ‐Co nanocomposite films, with high epitaxial quality and ultra‐fine vertically aligned Co nanopillars (with an average diameter of ≈2 nm) embedded in a ZrO 2 matrix, are fabricated using a pulsed laser deposition (PLD) method. The Co pillar density can be effectively tuned by varying the Co concentration in the target, which results in tunable optical properties and magnetic properties. Specifically, a high saturation magnetization of 100 emu cm −3 , strong out‐of‐plane magnetic anisotropy and tailorable magnetization properties are achieved via tuning the Co nanopillar density. Coupled with hyperbolic dispersion of dielectric constant from 950 to 1500 nm in wavelength, plasmonic Co metal nanopillars, and the unique dielectric ZrO 2 matrix, this new nanoscale hybrid metamaterial shows great potential for future integrated optical and magnetic device designs.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Calcium-Ion Binding Mediates the Reversible Interconversion of Cis and Trans Peroxido Dicopper Cores

Coupled dinuclear copper oxygen cores (Cu 2 O 2 ) featured in type III copper proteins (hemocyanin, tyrosinase, catechol oxidase) are vital for O 2 transport and substrate oxidation in many organisms. μ-1,2-cis peroxido dicopper cores ( C P) have been proposed as key structures in the early stages of O 2 binding in these proteins; their reversible isomerization to other Cu 2 O 2 cores are directly relevant to enzyme function. Furthermore, despite the relevance of such species to type III copper proteins and the broader interest in the properties and reactivity of bimetallic C P cores in biological and synthetic systems, the properties and reactivity of C P Cu 2 O 2 species remain largely unexplored. Herein, we report the reversible interconversion of μ-1,2-trans peroxido ( T P) and C P dicopper cores. Ca II mediates this process by reversible binding at the Cu 2 O 2 core, highlighting the unique capability for metal-ion binding events to stabilize novel reactive fragments and control O 2 activation in biomimetic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Bimetallic Copper/Ruthenium/Osmium Complexes: Observation of Conformational Differences Between the Solution Phase and Solid State by Atomic Pair Distribution Function Analysis

Abstract High‐energy X‐ray scattering and pair distribution function analysis (HEXS/PDF) is a powerful method to reveal the structure of materials lacking long‐range order, but is underutilized for molecular complexes in solution. We demonstrate the application of HEXS/PDF with 0.26 Å resolution to uncover the solution structure of five bimetallic Cu I /Ru II /Os II complexes. HEXS/PDF of each complex in acetonitrile solution confirms the pairwise distances in the local coordination sphere of each metal center as well as the metal⋅⋅⋅metal distances separated by over 12 Å. The metal⋅⋅⋅metal distance detected in solution is compared with that from the crystal structure and molecular models to confirm that distortions to the metal bridging ligand are unique to the solid state. This work presents the first example of observing sub‐Ångström conformational differences by direct comparison of solution phase and solid‐state structures and shows the potential for HEXS/PDF in the determination of solution structure of single molecules.

Xie, Zhu‐Lin↗
DOE OSTI2022

Recent Progress in Electrochemical Nitrogen Reduction on Transition Metal Nitrides

Distributed electrochemical nitrogen reduction reaction (ENRR) powered by renewable energy for the on-site production of ammonia is an attractive alternative to the industrial Haber–Bosch process, which is responsible for roughly 2 % of global energy consumption. Here, in this Review, we summarize recent progress in the ENRR catalyzed by transition metal nitrides (TMNs). The unique electronic structures of TMNs make them promising ENRR catalysts for active and selective ammonia production, which have been predicted theoretically and demonstrated experimentally. Reaction pathways and deactivation mechanisms of the ENRR on different TMNs are surveyed, and current understanding of structure-activity relations is discussed. To develop highly active, selective, and stable TMN catalysts for industrial-scale ENRR, membrane electrode assembly configuration is recommended in catalyst evaluation. Furthermore, we highlight the importance of developing mechanistic understanding on ENRR with different operando spectroscopic techniques.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗