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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 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

First-principles investigation of structural and magnetic disorder in CuNiMnAl and CuNiMnSn Heusler alloys

Two quaternary Heusler alloys, equiatomic CuNiMnAl and CuNiMnSn, are studied using density functional theory to understand their tendency for atomic disorder on the lattice and the magnetic effects of disorder. Disordered structures with antisite defects of atoms of the same and different sublattices are considered, with the level of atomic disorder ranging from 3% to 25%. Formation energies and magnetic moments are calculated relative to the ordered ground state and combined with a simple thermodynamical model to estimate temperature effects. We predict the relative levels of disordering in the two equiatomic alloys with good correlation to experimental x-ray diffraction results. In conclusion, the effect of swaps involving Mn is also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Antisite Pairs Suppress the Thermal Conductivity of BAs

BAs was predicted to have an unusually high thermal conductivity with a room temperature value of 2000 W m –1 K –1 , comparable to that of diamond. However, the experimentally measured thermal conductivity of BAs single crystals is still lower than this value. To identify the origin of this large inconsistency, we investigate the lattice structure and potential defects in BAs single crystals at the atomic scale using aberration-corrected scanning transmission electron microscopy (STEM). Rather than finding a large concentration of As vacancies ( V As ), as widely thought to dominate the thermal resistance in BAs, our STEM results show an enhanced intensity of some B columns and a reduced intensity of some As columns, suggesting the presence of antisite defects with As B (As atom on a B site) and B As (B atom on an As site). Additional calculations show that the antisite pair with As B next to B As is preferred energetically among the different types of point defects investigated and confirm that such defects lower the thermal conductivity for B As . Using a concentration of 1.8(8)% (6.6 ± 3.0 × 10 20 cm –3 in density) for the antisite pairs estimated from STEM images, the thermal conductivity is estimated to be 65–100 W m –1 K –1 , in reasonable agreement with our measured value. Our study suggests that As B –B As antisite pairs are the primary lattice defects suppressing thermal conductivity of B As . Possible approaches are proposed for the growth of high-quality crystals or films with high thermal conductivity. In conclusion by employing a combination of state-of-the-art synthesis, STEM characterization, theory, and physical insight, this work models a path toward identifying and understanding defect-limited material functionality.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Comment on “Anisotropic Scattering Caused by Apical Oxygen Vacancies in Thin Films of Overdoped High-Temperature Cuprate Superconductors”

The comment is on the article published in Vol. 128, Iss. 13 — 1 April 2022, https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.128.137001. In Ref. 1, Wang et al. address an important problem in the overdoped cuprates, taking the first steps toward understanding the structure of real defects in these materials, in this case the apical oxygen vacancy, VO, that sits immediately above the planar Cu. However, the approach taken has some issues, which we outline in this Comment

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Microfluidic electrochemical cell for in situ structural characterization of amorphous thin-film catalysts using high-energy X-ray scattering

Porous, high-surface-area electrode architectures are described that allow structural characterization of interfacial amorphous thin films with high spatial resolution under device-relevant functional electrochemical conditions using high-energy X-ray (>50 keV) scattering and pair distribution function (PDF) analysis. Porous electrodes were fabricated from glass-capillary array membranes coated with conformal transparent conductive oxide layers, consisting of either a 40 nm–50 nm crystalline indium tin oxide or a 100 nm–150 nm-thick amorphous indium zinc oxide deposited by atomic layer deposition. These porous electrodes solve the problem of insufficient interaction volumes for catalyst thin films in two-dimensional working electrode designs and provide sufficiently low scattering backgrounds to enable high-resolution signal collection from interfacial thin-film catalysts. For example, PDF measurements were readily obtained with 0.2 Å spatial resolution for amorphous cobalt oxide films with thicknesses down to 60 nm when deposited on a porous electrode with 40 µm-diameter pores. This level of resolution resolves the cobaltate domain size and structure, the presence of defect sites assigned to the domain edges, and the changes in fine structure upon redox state change that are relevant to quantitative structure–function modeling. The results suggest the opportunity to leverage the porous, electrode architectures for PDF analysis of nanometre-scale surface-supported molecular catalysts. In addition, a compact 3D-printed electrochemical cell in a three-electrode configuration is described which is designed to allow for simultaneous X-ray transmission and electrolyte flow through the porous working electrode.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Domain morphology, boundaries, and topological defects in biophotonic gyroid nanostructures of butterfly wing scales

Many organisms in nature have evolved sophisticated cellular mechanisms to produce photonic nanostructures and, in recent years, diverse crystalline symmetries have been identified and related to macroscopic optical properties. However, because we know little about the distributions of domain sizes, the orientations of photonic crystals, and the nature of defects in these structures, we are unable to make the connection between the nanostructure and its development and functionality. We report on nondestructive studies of the morphology of chitinous photonic crystals in butterfly wing scales. Using spatially and angularly resolved x-ray diffraction, we find that the domains are highly oriented with respect to the whole scale, indicating growth from scale boundaries. X-ray coherent diffractive imaging reveals two types of crystalline domain interfaces: abrupt changes between domains emerging from distinct nucleation sites and smooth transitions with edge dislocations presumably resulting from internal stresses during nanostructure development. Our study of the scale structure reveals new aspects of photonic crystal growth in butterfly wings and shows their similarity to block copolymer materials. It opens new avenues to exploration of fundamental processes underlying the growth of biological photonic nanostructures in a variety of species.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Controlling colloidal crystals via morphing energy landscapes and reinforcement learning

We report a feedback control method to remove grain boundaries and produce circular shaped colloidal crystals using morphing energy landscapes and reinforcement learning–based policies. We demonstrate this approach in optical microscopy and computer simulation experiments for colloidal particles in ac electric fields. First, we discover how tunable energy landscape shapes and orientations enhance grain boundary motion and crystal morphology relaxation. Next, reinforcement learning is used to develop an optimized control policy to actuate morphing energy landscapes to produce defect-free crystals orders of magnitude faster than natural relaxation times. Morphing energy landscapes mechanistically enable rapid crystal repair via anisotropic stresses to control defect and shape relaxation without melting. This method is scalable for up to at least N = 10 3 particles with mean process times scaling as N 0.5 . Further scalability is possible by controlling parallel local energy landscapes (e.g., periodic landscapes) to generate large-scale global defect-free hierarchical structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Anomalous transport in high-mobility superconducting SrTiO 3 thin films

The study of subtle effects on transport in semiconductors requires high-quality epitaxial structures with low defect density. Using hybrid molecular beam epitaxy (MBE), SrTiO 3 films with a low-temperature mobility exceeding 42,000 cm 2 V -1 s -1 at a low carrier density of 3 × 10 17 cm -3 were achieved. A sudden and sharp decrease in residual resistivity accompanied by an enhancement in the superconducting transition temperature were observed across the second Lifshitz transition where the third band becomes occupied, revealing dominant intraband scattering. These films further revealed an anomalous behavior in the Hall carrier density as a consequence of the antiferrodistortive (AFD) transition and the temperature dependence of the Hall scattering factor. Using hybrid MBE growth, phenomenological modeling, temperature-dependent transport measurements, and scanning superconducting quantum interference device imaging, we provide critical insights into the important role of inter- versus intraband scattering and of AFD domain walls on normal-state and superconducting properties of SrTiO 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Optical and structural properties of ensembles of colloidal Ag{sub 2}S quantum dots in gelatin

The size dependences of the absorption and luminescence spectra of ensembles of hydrophilic colloidal Ag{sub 2}S quantum dots produced by the sol-gel method and dispersed in gelatin are analyzed. By X-ray diffraction analysis and transmission electron microscopy, the formation of core/shell nanoparticles is detected. The characteristic feature of the nanoparticles is the formation of crystalline cores, 1.5–2.0 nm in dimensions, and shells of gelatin and its complexes with the components of synthesis. The observed slight size dependence of the position of infrared photoluminescence bands (in the range 1000–1400 nm) in the ensembles of hydrophilic colloidal Ag{sub 2}S quantum dots is explained within the context of the model of the radiative recombination of electrons localized at structural and impurity defects with free holes.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Effect of Annealing on Structural, Textural, Thermal, Magnetic, and Luminescence Properties of Calcium Fluoride Nanoparticles

Mesoporous nanocrystalline CaF{sub 2} powder was produced by pulsed electron beam evaporation (PEBE) in vacuum. The specific surface area (SSA) of CaF{sub 2} nanopowder (NP) reached 88.7 m{sup 2}/g. The effect of in-air thermal annealing in the temperature range of 200–900°C on the particle size, morphology, textural, thermal, magnetic, and luminescence properties of NPs is studied. A strong deviation from stoichiometry is observed in produced nanoparticles and a significant increase in the SSA after annealing at 200°C. The obtained CaF{sub 2} NP shows ferromagnetic (FM) behavior. The FM response appearance can be explained by the formation of structural and radiation defects. An analysis of pulsed cathodoluminescence (PCL) and magnetization curves of CaF{sub 2} NPs allows conclusions about their interrelation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Distinctive molecular configuration of nanostructured silica deposited at a glancing angle

Glancing-angle deposition (GLAD) produces nanostructured silica, showcasing form birefringence, an attractive alternative to traditionally used crystalline materials for polarization control. This work aims to enhance the understanding of its internal structure and associated defects in its native form and after laser processing. Our observations show, for the first time, that the GLAD silica exhibits a unique Raman signature that converges to a typical silica spectrum following laser melting. Defects were also investigated with fluorescence spectroscopy. The new insight provided by this work informs our understanding of this birefringent material and drives optimization of its performance in GLAD-based polarization control devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

High-dimensional and high-resolution x-ray tomography for energy materials science

At the forefront of developments in synchrotron x-ray microscopy, we report nanoscale-resolution high-dimensional spectrotomography under controlled sample environments has been demonstrated. Such cutting-edge experimental capability has been broadly applied to scientific studies in the field of energy materials science, where the dynamically evolving structural and chemical defects play a vital role in the functionality. In this article, we review novel developments of this technique from both experimental and data/information mining perspectives. Using studies on lithium-ion battery electrode materials as examples, we highlight the rich information in the high-dimensional and high-resolution x-ray tomographic data, which can be used to interpret the complicated thermal-electro-chemo-mechanical interplay that occurs under the operating conditions and collectively determines battery performance. We also discuss the frontier challenges in this field and our perspectives of the future directions in the context of projected major developments in the landscape of largescale x-ray facilities across the globe.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Automated Energy-Dispersive X-ray Spectroscopy Analysis for Multi-Modal Few-Shot Learning

Scanning transmission electron microscopy (STEM) is a powerful tool that allows for the atomic-scale analysis of a materials’ structure, chemistry, and defect domains (Akers et al. 2021). The current generation of microscopes generate vast amounts of data, surpassing the limits of effective manual analysis traditionally performed by domain experts (Spurgeon et al. 2021). While recent strides in machine learning have significantly enhanced the processing of large and intricate datasets acquired through electron microscopy, the prevalent use of proprietary software packages for initial data collection poses a challenge. In many cases, these software packages act as a ‘black box’, constraining user functionality and hindering the output of data in a format that is conducive to seamless integration into machine learning models. This work addresses these challenges by adapting HyperSpy, an open-source Python library, for the analysis and quantification of raw energy dispersive spectroscopy (EDS) data acquired through STEM. The modified HyperSpy code successfully facilitates user-defined segmentation of the data, enabling the integration of atomic %, weight %, and raw EDS spectra for each segmented region into an existing few-shot machine learning model. While initial results reveal discrepancies in quantified atomic and weight percentages when compared to proprietary software, ongoing efforts aim to rectify this issue by refining the fit of the HyperSpy model to the EDS spectra. Overall, this research underscores the potential of open-source tools like HyperSpy to enhance the accessibility of analytical tools, fostering a transparent and user-friendly environment for seamlessly incorporating electron microscopy data into machine learning models.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Radiation Response of Low Dimensional Carbon Systems

The project is aimed at understanding the fundamentals of radiation response of low dimensional carbon systems and irradiation-induced mechanical property changes, with a focus on the unique phenomena caused by their geometry, boundary, and quantum size effects. In comparison with their bulk counterparts (graphite), radiation responses of low-dimensional carbon systems are substantially different. The differences exist at almost every stage of defect development, namely, displacement creation, damage cascade, thermal spike formation defect recombination, defect clustering, and structural reconstruction. Many traditional concepts in ion-solid interaction theory do not apply at the nanoscale or require substantial modification. Through this project, we systematically studied various aspects of radiation damage development in graphene, carbon nanotubes (CNTs), and graphite.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Machine Learning Vacancy Formation Energy in Nickel-Based Superalloys

Thermal vacancies play a critical role in high-temperature Ni-based superalloys and influence various properties such as creep resistance, oxidation, etc. This study systematically investigates the impact of commonly used transition metals (Cr, Co, Fe), refractory metals (Nb, Ta, Mo, W) and other elements (Al, Cu, Ti, Mn) on the thermodynamic stability of 36 binary, 20 ternary, 11 quaternary, 9 quinary, and 3 senary FCC Ni-based alloys covering various elemental combinations. Density functional theory-based studies on Ni-X binary alloys show that higher concentrations of Cr, Nb, Ta, Al, and Ti introduce significant lattice distortions and broaden the distribution of vacancy formation energies (standard deviation up to 0.15 eV). These elements partially donate electrons, reducing their self-consistent chemical potentials relative to single-element reference values and lowering vacancy formation energies, while Co, Fe, Mo, and W show lower charge localization. These trends extend from 3-6 element alloys, where Cr, Nb, and Ta-rich compositions have low-energy states (~0.5 eV) that increase vacancy concentrations. Finally, graph neural network models are developed to screen over 5000 virtual alloys. Eleven leading compositions are identified with mean vacancy formation energy higher than 1.75 eV and vacancy concentration ~2 orders of magnitude lower than pure Ni at 1000 K. These results provide valuable guidelines to achieve controlled defect engineering in structural alloys.

DFT↗
DOE OSTI2017

X-Ray-induced Deuterium Enrichment of N-rich Organics in Protoplanetary Disks: An Experimental Investigation Using Synchrotron Light

The deuterium enrichment of organics in the interstellar medium, protoplanetary disks, and meteorites has been proposed to be the result of ionizing radiation. The goal of this study is to simulate and quantify the effects of soft X-rays (0.1–2 keV), an important component of stellar radiation fields illuminating protoplanetary disks, on the refractory organics present in the disks. We prepared tholins, nitrogen-rich organic analogs to solids found in several astrophysical environments, e.g., Titan’s atmosphere, cometary surfaces, and protoplanetary disks, via plasma deposition. Controlled irradiation experiments with soft X-rays at 0.5 and 1.3 keV were performed at the SEXTANTS beamline of the SOLEIL synchrotron, and were immediately followed by ex-situ infrared, Raman, and isotopic diagnostics. Infrared spectroscopy revealed the preferential loss of singly bonded groups (N–H, C–H, and R–N≡C) and the formation of sp{sup 3} carbon defects with signatures at ∼1250–1300 cm{sup −1}. Raman analysis revealed that, while the length of polyaromatic units is only slightly modified, the introduction of defects leads to structural amorphization. Finally, tholins were measured via secondary ion mass spectrometry to quantify the D, H, and C elemental abundances in the irradiated versus non-irradiated areas. Isotopic analysis revealed that significant D-enrichment is induced by X-ray irradiation. Our results are compared to previous experimental studies involving the thermal degradation and electron irradiation of organics. The penetration depth of soft X-rays in μ m-sized tholins leads to volume rather than surface modifications: lower-energy X-rays (0.5 keV) induce a larger D-enrichment than 1.3 keV X-rays, reaching a plateau for doses larger than 5 × 10{sup 27} eV cm{sup −3}. Synchrotron fluences fall within the expected soft X-ray fluences in protoplanetary disks, and thus provide evidence of a new non-thermal pathway to deuterium fractionation of organic matter.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1972

Nondestructive test of regenerative chambers

Flat panels simulating internally cooled regenerative thrust chamber walls were fabricated by electroforming, brazing and diffusion bonding to evaluate the feasibility of nondestructive evaluation techniques to detect bonds of various strength integrities. Ultrasonics, holography, and acoustic emission were investigated and found to yield useful and informative data regarding the presence of bond defects in these structures.

Malone, G. A.↗