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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Denary oxide nanoparticles as highly stable catalysts for methane combustion

Oxide nanoparticles with elemental and structural diversity are widely studied for catalysis and energy applications. While compositional control holds great promise for materials discovery, current oxide nanoparticles are typically limited to a few cations due to the intrinsic complexity in nanoscale multi-element mixing. Here we report the rational design and synthesis of single-phase multi-element oxide nanoparticles with tunable composition, size and structure. We have identified temperature-, oxidation- and entropy-driven synthesis strategies to mix a range of elements with largely dissimilar oxidation potentials (including palladium), thus greatly expanding the compositional space. Through rapid synthesis and screening, we obtained a denary multi-element oxide catalyst showing high performance and superior stability for catalytic methane combustion over 100 hours due to the high-entropy design and stabilization. Finally, our work therefore provides a viable synthesis route with clear guidelines for multi-element oxide nanoparticles and enables materials design in the multi-element space towards highly stable catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2024

Identifying Solar Wind and Other Volatiles in Space-Weathered Samples From Asteroid Bennu

On September 24, 2023, NASA’s Origins, Spectral Interpretation, Resource Identification, and Security–Regolith Explorer (OSIRIS-REx) mission returned >70 g of material from asteroid Bennu to Earth. The Sample Return Capsule was opened at NASA Johnson Space Center (JSC), and a spillover sample was collected from the avionics deck to perform quick-look (QL) analyses. In addition to providing a reconnaissance investigation of its mineralogy, the sample was also examined for evidence of surface exposure on asteroid Bennu by identifying signatures of space weathering. Space weathering changes the morphology, microstructure, and chemistry of regolith on the surfaces of airless bodies. Driven by micrometeoroid bombardment and solar wind irradiation, our understanding of how space weathering modifies particles on the surfaces of carbonaceous asteroids is still developing. To bolster the interpretation of remote sensing data and to further address driving Hypothesis 10, we must investigate the nanoscale structural and chemical changes in returned samples from Bennu to understand how space weathering affects carbonaceous surface materials. Here we explore evidence for solar wind irradiation in QL samples from asteroid Bennu.

M S Thompson↗
DOE OSTI2022

Infrared nanospectroscopy characterization of metal oxide photoresists

Implementation of extreme ultraviolet (EUV) lithography in high-volume semiconductor manufacturing requires a reliable and scalable EUV resist platform. A mechanistic understanding of the pros and cons of different EUV resist materials is critically important. However, most material characterization methods with nanometer resolution use an x-ray photon or electron beam as the probe, which often cause damage to the photoresist film during measurement. Here, we illustrated the use of non-destructive infrared nanospectroscopy [or nano-Fourier-Transform infrared spectroscopy (nano-FTIR)] to obtain spatially resolved composition information in patterned photoresist films. Further, clear evidence of exposure-induced chemical modification was observed at a spatial resolution down to 40 nm, well below the diffraction limit of infrared light. With improvements, such a nano-FTIR technique with nanoscale spatial resolution, chemical sensitivity, and minimal radiation damage can be a promising candidate for the fundamental study of material properties relevant to EUV lithography.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Multi-principal elemental intermetallic nanoparticles synthesized via a disorder-to-order transition

Nanoscale multi-principal element intermetallics (MPEIs) may provide a broad and tunable compositional space of active, high–surface area materials with potential applications such as catalysis and magnetics. However, MPEI nanoparticles are challenging to fabricate because of the tendency of the particles to grow/agglomerate or phase-separated during annealing. Here, we demonstrate a disorder-to-order phase transition approach that enables the synthesis of ultrasmall (4 to 5 nm) and stable MPEI nanoparticles (up to eight elements). We apply just 5 min of Joule heating to promote the phase transition of the nanoparticles into L1 0 intermetallic structure, which is then preserved by rapidly cooling. This disorder-to-order transition results in phase-stable nanoscale MPEIs with compositions (e.g., PtPdAuFeCoNiCuSn), which have not been previously attained by traditional synthetic methods. This synthesis strategy offers a new paradigm for developing previously unexplored MPEI nanoparticles by accessing a nanoscale-size regime and novel compositions with potentially broad applications.

25 ENERGY STORAGE↗
DOE OSTI2023

Chiral Spectroscopy of Nanostructures

Chirality is ubiquitous in the universe and in living creatures over detectable length scales from the subatomic to the galactic, as exemplified in the two extremes by subatomic particles (neutrinos) and spiral galaxies. Between them are living creatures that display multiple levels of chirality emerging from hierarchically assembled asymmetric building blocks. Not too far from the bottom of this pyramid are the foundational building blocks with chiral atomic centers on sp 3 carbon atoms exemplified by L-amino acids and D-sugars that are self-assembled into higher-order structures with increasing dimensions forming highly complex, amazingly functional, and energy-efficient living systems. The organization and materials employed in their construction inspired scientists to replicate complex living systems via the self-assembly of chiral components. Multiple studies pointed to unexpected and unique electromagnetic properties of chiral structures with nanoscale and microscale dimensions, including giant circular dichroism and collective circularly polarized scattering that their constituent units did not possess. To address the wide variety of chiral geometries observed in continuous materials, singular particles, and their complex systems, multiple analytic techniques are needed. Simultaneously, their spectroscopic properties create a pathway to multiple applications. For example, mirror-asymmetric vibrations at chiral centers formed by sp 3 carbon atoms lead to optical activity for the infrared (IR) wavelength regions. At the same time, understanding the optical activity in, for example, the IR region enables biomedical applications because multiple modalities of biomedical imaging and vibrational optical activity (VOA) of biomolecules are known for IR range. In turn, VOA can be realized in both absorption and emission modalities due to large magnetic transition moments, as vibrational circular dichroism (VCD) or Raman optical activity (ROA) spectroscopy. In addition to the VOA, in the range of longer wavelengths, lattice vibrational mode or phononic behavior occurs in chiral crystals and nanoassemblies, which can be readily detected by terahertz circular dichroism (TCD) spectroscopy. Meanwhile, chiral self-assembly can induce circularly polarized light emission (CPLE) regardless of the existence of chirality in coassembled fluorophores. The CPLE from self-assembled chiral materials is particularly interesting because the CPLE can originate from both circularly polarized luminescence and circularly polarized scattering (CPS). Furthermore, because self-assembled nanostructures often exhibit stronger optical activity than their building blocks owing to dimension and resonance effects, the optical activity of single assembled nanostructures can be investigated by using microscopic technology combined with chiral optics. Here, we describe the state of the art for spectroscopic methods for the comprehensive analysis of chiral nanomaterials at various photon wavelengths, addressed with special attention given to new tools emerging both for materials with self-organized hierarchical chirality and single-particle spectroscopy.

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

Engineering Anomalously Large Electron Transport in Topological Semimetals

Abstract Anomalous transport of topological semimetals has generated significant interest for applications in optoelectronics, nanoscale devices, and interconnects. Understanding the origin of novel transport is crucial to engineering the desired material properties, yet their orders of magnitude higher transport than single‐particle mobilities remain unexplained. This work demonstrates the dramatic mobility enhancements result from phonons primarily returning momentum to electrons due to phonon‐electron dominating over phonon–phonon scattering. Proving this idea, proposed by Peierls in 1932, requires tuning electron and phonon dispersions without changing symmetry, topology, or disorder. This is achieved by combining de Haas ‐ van Alphen (dHvA), electron transport, Raman scattering, and first‐principles calculations in the topological semimetals MX 2 (M = Nb, Ta and X = Ge, Si). Replacing Ge with Si brings the transport mobilities from an order magnitude larger than single particle ones to nearly balanced. This occurs without changing the crystal structure or topology and with small differences in disorder or Fermi surface. Simultaneously, Raman scattering and first‐principles calculations establish phonon–electron dominated scattering only in the MGe 2 compounds. Thus, this study proves that phonon‐drag is crucial to the transport properties of topological semimetals and provides insight to engineer these materials further.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effect of sink strength on coherency loss of precipitates in dilute Cu-base alloys during in situ ion irradiation

In situ irradiations with 1 MeV Kr ions at 50~613 K up to a fluence of 6.25 × 10 14 ions/cm 2 (~1.25 displacements per atom, dpa) have been performed on pre-aged dilute Cu-0.9%Co, Cu-0.9%Fe and Cu-0.8%Cr alloys containing uniform matrix dispersions of coherent precipitates in order to study the effects of initial precipitate sink strength, damage dose and irradiation temperature on radiation-induced coherency loss of precipitates. Coherent precipitates with different point defect sink strengths (2πNd, where N and d are the precipitate density and diameter) were used in this work to examine potential differences in atomic relaxation during absorption of point defects. In all cases, irradiation to low doses (<~1 dpa) was very effective at inducing loss of precipitate coherency. At low sink strengths (~10 13 m -2 ), loss of precipitate coherency could be induced for doses ~0.01 dpa. This suggests there might be an efficient preferential medium-range strain-induced bias for absorption of interstitial defects due to tensile strains emanating from the undersized precipitates, which induces relatively rapid loss of coherency at low precipitate sink strengths. High precipitate sink strength (~10 14 m -2 ) conditions were relatively resistant to the radiation-induced loss of coherency (requiring higher doses approaching ~1 dpa) and this might be due to nearly equal numbers of interstitial and vacancy defects arriving at the precipitate interface for such high sink strength conditions. The precipitate coherency loss was observed to have a weak dependence on irradiation temperature. Molecular dynamics simulations confirm a strong effect of precipitate sink strength on the probability of interstitial absorption at precipitates.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Pushing and Pulling: A Dual pH Trigger Controlled by Varying the Alkyl Tail Length in Heme Coordinating Peptide Amphiphiles

Some organisms in nature that undergo anaerobic respiration utilize 1D nanoscale arrays of densely packed cytochromes containing the molecule heme. The assemblies can be mimicked with 1D nanoscale fibrils composed of peptide amphiphiles designed to coordinate heme in dense arrays. To create such materials and assemblies it is critical to understand the assembly process and what controls the various aspects of hierarchical assembly. MD simulations suggest that shorter alkyl chains on the peptide lead to more dynamic structures than the peptides with longer chains that yield kinetically trapped states. The hydration parameters manifest themselves experimentally through the observation of a dual pH trigger which controls the peptide assembly rate, the heme binding affinity, and heme organization kinetics. Great strides in understanding the relative complexity of the self-assembly process in relation to incorporating a functional moiety like heme opens up many possibilities in developing abiotic assemblies for bioelectronic devices and assemblies

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

Megahertz single-particle imaging at the European XFEL

The emergence of high repetition-rate X-ray free-electron lasers (XFELs) powered by superconducting accelerator technology enables the measurement of significantly more experimental data per day than was previously possible. The European XFEL is expected to provide 27,000 pulses per second, over two orders of magnitude more than any other XFEL. The increased pulse rate is a key enabling factor for single-particle X-ray diffractive imaging, which relies on averaging the weak diffraction signal from single biological particles. Taking full advantage of this new capability requires that all experimental steps, from sample preparation and delivery to the acquisition of diffraction patterns, are compatible with the increased pulse repetition rate. Here, we show that single-particle imaging can be performed using X-ray pulses at megahertz repetition rates. The results obtained pave the way towards exploiting high repetition-rate X-ray free-electron lasers for single-particle imaging at their full repetition rate.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Inducing a tunable skyrmion-antiskyrmion system through ion beam modification of FeGe films

Abstract Skyrmions and antiskyrmions are nanoscale swirling textures of magnetic moments formed by chiral interactions between atomic spins in magnetic noncentrosymmetric materials and multilayer films with broken inversion symmetry. These quasiparticles are of interest for use as information carriers in next-generation, low-energy spintronic applications. To develop skyrmion-based memory and logic, we must understand skyrmion-defect interactions with two main goals—determining how skyrmions navigate intrinsic material defects and determining how to engineer disorder for optimal device operation. Here, we introduce a tunable means of creating a skyrmion-antiskyrmion system by engineering the disorder landscape in FeGe using ion irradiation. Specifically, we irradiate epitaxial B20-phase FeGe films with 2.8 MeV Au 4+ ions at varying fluences, inducing amorphous regions within the crystalline matrix. Using low-temperature electrical transport and magnetization measurements, we observe a strong topological Hall effect with a double-peak feature that serves as a signature of skyrmions and antiskyrmions. These results are a step towards the development of information storage devices that use skyrmions and antiskyrmions as storage bits, and our system may serve as a testbed for theoretically predicted phenomena in skyrmion-antiskyrmion crystals.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Affinity of small-molecule solutes to hydrophobic, hydrophilic, and chemically patterned interfaces in aqueous solution

Significance Increasing global population, urbanization, and climate change pose tremendous constraints on water availability. While membrane processes offer attractive, energy-efficient options, transformative advances in membrane technology are needed to enable reuse of poor-quality waters from diverse sources. This work brings fundamental understanding of solute–surface interactions to membrane phenomena, including selectivity and fouling. Molecular simulations reveal limitations of traditional predictive measures of solute–surface partitioning, suggesting alternative thermodynamic signatures for solute binding that highlight the contextual nature of hydrophobicity. An inverse design algorithm provides a tool to pattern membrane nanoscale chemistry to optimize solute affinity and selectivity. This work demonstrates how simulations can inform practical materials design for sustainable water treatment and, more broadly, many technologies involving water-mediated solute–surface interactions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Application of Weak-Beam Dark-Field STEM for Dislocation Loop Analysis

Nanoscale dislocation loops formed by irradiation can significantly contribute to both irradiation hardening and embrittlement of materials when subjected to extreme nuclear reactor environments. Here, this study explores the application of weak-beam dark-field (WBDF) scanning transmission electron microscopy (STEM) methods for quantitative irradiation-induced defect analysis in crystalline materials, with a specific focus on dislocation loop imaging and analysis. A high-purity Fe-5 wt% Cr model alloy was irradiated with 8 MeV Fe 2+ ions at 450°C to a fluence of 8.8 × 10 19 m -2 , inducing dislocation loops for analysis. While transmission electron microscopy (TEM) has traditionally been the primary tool for dislocation imaging, recent advancements in STEM technology have reignited interest in using STEM for defect imaging. This study introduces and compares three WBDF STEM methods, demonstrating their effectiveness in suppressing background contrasts, isolating defect information for dislocation loop type classification, providing finer dislocation line images for small loop analysis, and presenting inside–outside contrast for identifying loop nature. Experimental findings indicate that WBDF STEM methods surpass traditional TEM approaches, yielding clearer and more detailed images of dislocation loops. The study concludes by discussing the potential applications of WBDF STEM techniques in defect analysis, emphasizing their adaptability across various material systems beyond nuclear materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Time-domain theory of transient heat conduction in the local limit

Ultrafast and nanoscale heat conduction demands a unified theoretical framework that rigorously bridges macroscopic transport equations with microscopic material properties derived from statistical physics. Existing empirical generalizations of Fourier's law often lack a solid microscopic foundation, failing to connect observed non-Fourier behavior with underlying atomic-scale mechanisms. In this work, we present a time-domain theory of transient heat conduction rooted in Zwanzig's statistical theory of irreversible processes. Central to this framework is the time-domain transport function $\overleftrightarrow{𝑍}$⁡(𝑡) defined through equilibrium time-correlation functions of heat fluxes. This function generalizes the conventional concept of steady-state thermal conductivity, governing the transition of conduction dynamics from onset second sound type wave propagation at finite speeds to diffusion-dominated behavior across broad temporal and spatial scales. Unlike phonon hydrodynamic models that rely on mesoscopic constructs such as phonon drift velocity, our approach provides a quantitative and microscopic description of intrinsic memory effects in transient heat fluxes and applies universally to bulk materials at any temperature or length scale. By integrating atomistic-scale first-principles calculations with continuum-level macroscopic equations, this framework offers a robust foundation for numerical simulations of transient temperature fields. Furthermore, it facilitates the interpretation and design of transient thermal grating experiments using nanometer-scale heat sources and ultrafast laser systems in the extreme ultraviolet and x-ray wavelength ranges, advancing our understanding of heat dissipation dynamics.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Role of interfaces on the mechanical response of accumulative roll bonded nanometallic laminates investigated via dislocation dynamics simulations

Unraveling the effects of continuous dislocation interactions with interfaces, particularly at the nanometer length scales, is key to a broader understanding of plasticity, to material design and to material certification. To this end, this work proposes a novel discrete dislocation dynamics-based model for dislocation interface interactions tracking the fate of residual dislocation on interfaces. This new approach is used to predict the impact of dislocation/interface reactions on the overall mechanical behavior of accumulative roll bonded nanometallic laminates. The framework considers the dynamic evolution of the interface concurrent with a large network of dislocations, thus, accounting for the local short and long range effects of the dislocations under the external boundary conditions. Specifically, this study focuses on two-phase Fe/Cu nanometallic laminates, and investigates the role of the underlying elastic and plastic contrast of the Fe and the Cu layers on the composite response of the material. Moreover, the role of initial microstructures, resulting from processing is also investigated. Subsequently, the model is used to examine the effect of layer thickness and interface orientation relationship on the residual stresses of the relaxed microstructure. The associated mechanical response of these laminates are compared when loaded under normal direction compression, as well as shear compression. Finally, this work predicts a dominant effect of the layer thickness, as compared to the interface orientation relationship, on the macroscopic response and on the residual stresses of these nanolaminates, while the local dislocation transmission propensity through the interface is significantly influenced by the corresponding orientation relationship.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Particulate mass migration and mixing in cylindrically contained explosions

Abstract To explore particulate movement near the plasma of chemical explosions, rugged tracer particles were placed within and on the exterior of metal charges and electrically detonated. The particles were collected on/in the porous walls of plastic cylinders at diameters that correlated to the plasma width during different phases of the explosion. The particles’ positions were determined by Boolean logic analysis of their luminescent intensity. The cylinders which caught particles from the initial phases of the explosion retained placement information, while wider cylinders showed uniform mixing. These results/analysis methodology can help improve the understanding of particulate mixing in harsh environments. Graphical abstract

36 MATERIALS SCIENCE↗
DOE OSTI2020

Time resolved electrical, optical, and thermal probes of topological spin textures in magnetic nanostructures

This project is a fundamental study of magnetization dynamics in nanoscale spin textures with topological properties. One example is magnetic skyrmions that form in chiral ferromagnetic material systems that lack inversion symmetry. We have concentrated on the scalable chiral magnetic metal B20 FeGe thin film that has an asymmetric exchange interaction due to non-centrosymmetric cubic lattice. While the asymmetric exchange interaction can be found at the interface of a ferromagnet and a heavy metal, manipulation of skyrmions at these interfaces is non-trivial due to pinning and it requires higher critical current. In contrast, B20 materials such as FeGe have superior material quality to offer pinning-free and low-current skyrmion motion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Theoretical investigation of surface chemical reactivity of compositionally disordered multi-metallic alloys

Alloys are widely used in both academic and industrial research as heterogeneous catalysts for accelerating technologically important reactions ranging from hydrocarbon reforming, selective hydrogenation, to electrochemical reactions involving hydrogen and oxygen that are fundamental and indispensable to a sustainable future energy infrastructure. Most basic catalysis research has been limited to combinations of two elements that are usually ordered in some manner at the nanoscale because doing so allows observable results to be easily rationalized. It however leaves a huge material space consisting of multi metallic, compositionally disordered alloys unexplored. This research demonstrates a viable theoretical approach combining different types of first principles calculations (including Green’s function-based Korringa–Kohn–Rostoker coherent potential approximation (KKR–CPA) and planewave-based density functional theory) to enable the surface chemical reactivity of compositionally complex alloy surfaces to be investigated. We demonstrate the approach by investigating hydrogen adsorption and evolution on two types of compositionally disordered alloys: a quaternary CoCrFeNi high-entropy alloy, and binary Pt-3d base metal alloys.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗