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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Analysis of dislocation configurations in SiC crystals through X-ray topography aided by ray tracing simulations

Silicon carbide as a wide bandgap semiconductor is of great research interest for its widespread deployment in a range of electronic and optoelectronic devices, particularly in power electronics. However, defects in silicon carbide crystals are still major concerns that is hampering the development of high-performance devices. X-ray topography, particularly using the synchrotron beam has been instrumental in characterizing and analyzing defect configurations in silicon carbide crystals to optimize crystal growth as well as understand the effect of defects on device performance. Here, in recent years, the use of ray-tracing simulation technique based on the orientation contrast mechanism to simulate contrast of defects observed on actual X-ray topographs has proven to be an effective approach to investigate the nature of crystallographic defects in various semiconductors. This review discusses the principle of ray-tracing simulation and its application and modifications to incorporate the effects of surface relaxation and photoelectric absorption to better simulate different dislocations observed in 4H–SiC as well as 6H–SiC crystals of various orientations. The adaptation to weak beam topography and plane wave topography is also discussed. The application of ray-tracing simulation in dislocation characterization of silicon carbide of different polytypes is systematically reviewed including different types of dislocations observed in both off-axis wafers and axial-sliced samples through synchrotron X-ray topography under various beam conditions, recording geometries and reflections. The result of ray-tracing simulation is further utilized in other studies including the investigation of effective penetration depth of all types of dislocations lying on the basal plane on grazing-incidence X-ray topography.

Engineering↗
DOE OSTI2015

Unoccupied electronic structure of Ni 2 MnGa ferromagnetic shape memory alloy

Momentum resolved inverse photoemission spectroscopy measurements show that the dispersion of the unoccupied bands of Ni 2 MnGa is significant in the austenite phase. Furthermore, in the martensite phase, it is markedly reduced, which is possibly related to the structural transition to an incommensurate modulated state in the martensite phase. Finally, based on the first principle calculations of the electronic structure of Ni–Mn–Ga, we show that the modification of the spectral shape with surface composition is related to change in the hybridization between the Mn 3d and Ni 3d-like states that dominate the unoccupied conduction band.

36 MATERIALS SCIENCE↗
DOE OSTI2016

In-line three-dimensional holography of nanocrystalline objects at atomic resolution

We report that resolution and sensitivity of the latest generation aberration-corrected transmission electron microscopes allow the vast majority of single atoms to be imaged with sub-Ångstrom resolution and their locations determined in an image plane with a precision that exceeds the 1.9-pm wavelength of 300 kV electrons. Such unprecedented performance allows expansion of electron microscopic investigations with atomic resolution into the third dimension. Here we show a general tomographic method to recover the three-dimensional shape of a crystalline particle from high-resolution images of a single projection without the need for sample rotation. The method is compatible with low dose rate electron microscopy, which improves on signal quality, while minimizing electron beam-induced structure modifications even for small particles or surfaces. Lastly, we apply it to germanium, gold and magnesium oxide particles, and achieve a depth resolution of 1–2 Å, which is smaller than inter-atomic distances.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Candidatus Mycoplasma girerdii replicates, diversifies, and co-occurs with Trichomonas vaginalis in the oral cavity of a premature infant

Genital mycoplasmas, which can be vertically transmitted, have been implicated in preterm birth, neonatal infections, and chronic lung disease of prematurity. Our prior work uncovered 16S rRNA genes belonging to a novel, as-yet-uncultivated mycoplasma (lineage 'Mnola') in the oral cavity of a premature neonate. Here, we characterize the organism's associated community, growth status, metabolic potential, and population diversity. Sequencing of genomic DNA from the infant's saliva yielded 1.44 Gbp of high-quality, non-human read data, from which we recovered three essentially complete (including 'Mnola') and three partial draft genomes (including Trichomonas vaginalis). The completed 629,409-bp 'Mnola' genome (Candidatus Mycoplasma girerdii str. UC-B3) was distinct at the strain level from its closest relative, vaginally-derived Ca. M. girerdii str. VCU-M1, which is also associated with T. vaginalis. Replication rate measurements indicated growth of str. UC-B3 within the infant. Genes encoding surface-associated proteins and restriction-modification systems were especially diverse within and between strains. In UC-B3, the population genetic underpinnings of phase variable expression were evident in vivo. Unique among mycoplasmas, Ca. M. girerdii encodes pyruvate-ferredoxin oxidoreductase and may be sensitive to metronidazole. This study reveals a metabolically unique mycoplasma colonizing a premature neonate, and establishes the value of genome-resolved metagenomics in tracking phase variation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Modification of Ni-Rich FCG NMC and NCA Cathodes by Atomic Layer Deposition: Preventing Surface Phase Transitions for High-Voltage Lithium-Ion Batteries

The energy density of current lithium-ion batteries (LIBs) based on layered LiMO 2 cathodes (M=Ni, Mn, Co: NMC; M=Ni, Co, Al: NCA) needs to be improved significantly in order to compete with internal combustion engines and allow for widespread implementation of electric vehicles (EVs). In this report, we show that atomic layer deposition (ALD) of titania (TiO 2 ) and alumina (Al 2 O 3 ) on Ni-rich FCG NMC and NCA active material particles could substantially improve LIB performance and allow for increased upper cutoff voltage (UCV) during charging, which delivers significantly increased specific energy utilization. Our results show that Al2O3 coating improved the NMC cycling performance by 40% and the NCA cycling performance by 34% at 1C/₋1C with respectively 4.35V and 4.4V UCV in 2Ah pouch cells. High resolution TEM/SAED structural characterization revealed that Al 2 O 3 coatings prevented surface-initiated layered-to-spinel phase transitions in coated materials which were prevalent in uncoated materials. Lastly, EIS confirmed that Al 2 O 3 -coated materials had significantly lower increase in the charge transfer component of impedance during cycling. In conclusion, the ability to mitigate degradation mechanisms for Ni-rich NMC and NCA illustrated in this report provides insight into a method to enable the performance of high-voltage LIBs.

25 ENERGY STORAGE↗
DOE OSTI2023

Dynamic Rupture Simulations of the Mw7.2 1992 Landers,California, Earthquake

An important part of the simulation technique implemented in the Recipe is the earthquake rupture characterization based on established empirical scaling relationships between source parameters and seismic moment. The scaling relationships used in the rupture characterization are derived from recorded data and are tested against dynamic and kinematic rupture models of crustal earthquakes. Currently, a revised three-stage source scaling relationship between the source rupture area and seismic moment of inland crustal earthquakes, initially proposed by Irikura and Miyake, is being used. Recent analysis of results obtained with the Recipe for the 2016 M7.1 Kumamoto earthquake performed by several researchers, including the PI, Arben Pitarka, indicate that in order to reproduce the near-fault long-period ground motions and the permanent displacements, observed during surface-rupturing earthquakes, the recipe needs modifications to the kinematic rupture parametrization in the shallow crustal weak zone. In particular, improvements are required in characterizing the slip rate function at shallow depths, above the sesimogenic zone. The main objective of this research project was the development of a dynamic rupture model for the Mw7.2 1992 Landers, California earthquake. The dynamic rupture model was used to derive kinematic rupture parameters, such as slip, slip-rate, rupture time distributions, and slip rate functions in the weak (0-4km) and seismogenic crustal zones. In addition to the knowledge gained from the dynamic rupture modeling of Chi-chi, Ridgecrest, Kumamoto and other crustal earthquakes, studied by the PI, the rupture characterization of the Landers earthquake can be helpful in updating the conventional recipe for broadband ground motion simulations of crustal earthquakes with shallow rupture. The project emphasizes the need for performing physics-based earthquake rupture modeling which ultimately will inform further improvements of rupture characterization. In particular, the modeling of rupture dynamics for recorded earthquakes, and numerical simulations for different rupture scenarios, provides physical constrains on slip evolution in time and space, used in adjustments of empirical source scaling relationships for large crustal earthquakes.

58 GEOSCIENCES↗
DOE OSTI2018

Ir-Ni Bimetallic OER Catalysts Prepared by Controlled Ni Electrodeposition on Irpoly and Ir(111)

The alteration of electrocatalytic surfaces with adatoms lead to structural and electronic modifications promoting adsorption, desorption, and reactive processes. This study explores the potentiostatic electrodeposition process of Ni onto polycrystalline Ir (Irpoly) and assesses the electrocatalytic properties of the resulting bimetallic surfaces. The electrodeposition resulted in bimetallic Ni overlayer (OL) structures and in combination with controlled thermal post-deposition annealing in bimetallic near-surface alloys (NSA). The catalytic oxygen evolution reaction (OER) activity of these two different Ni-modified catalysts is assessed and compared to a pristine, unmodified Irpoly. An overlayer of Ni on Irpoly showed superior performance in both acidic and alkaline milieu. The reductive annealing of the OL produced a NSA of Ni, which demonstrated enhanced stability in an acidic environment. The remarkable activity and stability improvement of Ir by Ni modification makes both systems efficient electrocatalysts for water oxidation. The roughness factor of Irpoly is also reported. With the amount of deposited Ni determined by inductively coupled plasma mass spectrometry (ICP-MS) and a degree of coverage (monolayer) in the dependence of deposition potential is established. The density functional theory (DFT) assisted evaluation of H adsorption on Irpoly enables determination of the preferred Ni deposition sites on the three low-index surfaces (111), (110), and (100).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Infrared spectral signatures of interfacial water at TiO 2 –electrolyte interfaces from deep potential molecular dynamics

Vibrational spectroscopy is a powerful tool for probing water at oxide–electrolyte interfaces, but its molecular interpretation can be challenging. Here, we employ deep potential long-range molecular dynamics simulations with layer-resolved spectral analysis to investigate the microscopic origins of the infrared (IR) response of water at the interface with anatase TiO 2 (101), a prototypical oxide surface. The calculated interfacial spectra exhibit characteristic modifications compared to bulk water IR spectra, including enhanced intensities, a red shifted and broadened stretching band, and a higher-frequency shoulder, in qualitative agreement with experiments. Spectral decomposition shows that these signatures originate mainly from the first interfacial water layer, dominated by surface-bound H 2 O at Ti 5C sites, with secondary contributions from the second layer. A moderate salt concentration (0.4 M NaCl) leaves both the interfacial structure and the spectra essentially unchanged, while tuning the pH strongly modulates the spectral intensity. We establish a scaling relation linking the spectral intensity to the surface water dissociation fraction and the dipole moment, both governed by interfacial electric fields. These findings provide a microscopic framework for interpreting IR spectra of oxide–electrolyte interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Response of Surface Ultraviolet and Visible Radiation to Stratospheric SO 2 Injections

Climate modification by stratospheric SO 2 injections, to form sulfate aerosols, may alter the spectral and angular distributions of the solar ultraviolet and visible radiation that reach the Earth’s surface, with potential consequences to environmental photobiology and photochemistry. We used modeling results from the CESM1(WACCM) stratospheric aerosol geoengineering large ensemble (GLENS) project, following the RCP8.5 emission scenario, and one geoengineering experiment with SO 2 injections in the stratosphere, designed to keep surface temperatures at 2020 levels. Zonally and monthly averaged vertical profiles of O 3 , SO 2 , and sulfate aerosols, at 30 N and 70 N, served as input into a radiative transfer model, to compute biologically active irradiances for DNA damage ( i DNA ), UV index (UVI), photosynthetically active radiation (PAR), and two key tropospheric photodissociation coefficients ( j O1D for O 3 + hν (λ < 330 nm) → O( 1 D) + O 2 ; and j NO2 for NO 2 + hν (λ < 420 nm) → O( 3 P) + NO). We show that the geoengineering scenario is accompanied by substantial reductions in UV radiation. For example, comparing March 2080 to March 2020, i DNA decreased by 25% to 29% in the subtropics (30 N) and by 26% to 33% in the polar regions (70 N); UVI decreased by 19% to 20% at 30 N and 23% to 26% at 70 N; and j O1D decreased by 22% to 24% at 30 N and 35% to 40% at 70 N, with comparable contributions from sulfate scattering and stratospheric O 3 recovery. Different responses were found for processes that depend on longer UV and visible wavelengths, as these are minimally affected by ozone; PAR and j NO2 were only slightly lower (9–12%) at 30 N, but much lower at 70 N (35–40%). Similar reductions were estimated for other months (June, September, and December). Large increases in the PAR diffuse-direct ratio occurred in agreement with previous studies. Absorption by SO 2 gas had a small (~1%) effect on j O1D , i DNA , and UVI, and no effect on j NO2 and PAR.

42 ENGINEERING↗
DOE OSTI2021

Construction of Lattice Strain in Bimetallic Nanostructures and Its Effectiveness in Electrochemical Applications

Bimetallic nanocrystals (NCs), associated with various surface functions such as ligand effect, ensemble effect, and strain effect, exhibit superior electrocatalytic properties. The stress-induced surface strain effect can alter binding strength between the surface active sites and reactants as well as their intermediates, and the electrochemical performance of bimetallic NCs can be significantly facilitated by the lattice-strain modification via their morphologies, sizes, shell-thickness, surface defectiveness as well as compositions. Here in this review, an overview of fundamental principles, characterization techniques, and quantitative determination of the surface lattice strain is provided. Various strategies and synthesis efforts on creating lattice-strain-engineered bimetallic NCs, including the de-alloying process, atomic layer-by-layer deposition, thermal treatment evolution, one-pot synthesis, and other efforts are also discussed. It is further outlined how the lattice strain effect promotes electrochemical catalysis through the selected case studies. The reactions on oxygen reduction reaction, small molecular oxidation, water splitting reaction, and electrochemical carbon dioxide reduction reactions are focused. In particular, studies of lattice strain arisen from core–shell nanostructure and defectiveness are highlighted. Lastly, the potential challenges are summarized and the prospects of lattice-strain-based engineering on bimetallic nanocatalysts with suggestion and guidance of the future electrocatalyst design are envisioned.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Development of electronically passivating surfaces to enhance battery performance

For many decades, lithium metal batteries (LMBs) have been studied for their high energy density, though they suffer from high reactivity, which safety concerns such as explosions and fires. These events can occur as a result of degradation due to redox reactions and lithium morphology that evolve during cycling. Mostly, the failure is caused by the electrolyte degradation leading to the creation of a solid electrolyte interphase (SEI), which tends to induce electron leakage, lithium dendrite growth, and capacity decay. SEI formation is practically inevitable. This work investigated the minimization of degradation events by modifying different battery configurations. Modifications were made by exchanging electrolytes, electrode surfaces, and even annexing innovative components. Our goal is to achieve a configuration where Li-ion transfer is facilitated, and electron transfer is limited which would enable a longer lithium metal battery life cycle. When performing these modifications and testing their electrochemical performance, a current reduction was observed when the electrodes were spontaneously coated with preformed SEI. Herein several classes of artificial SEI layers are explored for their ability to form passivating layers through use of a redox active molecule.

25 ENERGY STORAGE↗
DOE OSTI2020

High-Strength Polylactic Acid (PLA) Biocomposites Reinforced by Epoxy-Modified Pine Fibers

The stiffness and tensile strength of biopolymers (e.g., polylactic acid (PLA)) are less than desirable for load-bearing applications in their neat form. The use of natural fibers as reinforcements for composites (for large-scale three-dimensional (3D) printing) has expanded rapidly, attributable to their low weight, low cost, high stiffness, and renewable nature. Silane and acid/alkali are typically used to modify the surface of natural fibers to improve the fiber/polymer interfacial adhesion. In this study, a simple method of impregnation was developed to modify pine fibers (loblolly, mesh size of 90–180 μm, 30 wt %) with a solvent-borne epoxy to reinforce PLA. As a benefit of the epoxy modification (0.5–10 wt %), the tensile strengths and Young’s moduli of the epoxy-modified pine/PLA composites increased by up to 20 and 82%, respectively, as compared to that of neat PLA. Furthermore, the epoxy-modified pine/PLA composites, with an optimum epoxy modification (1.0 wt %), had fewer voids on the fracture surface as compared with pine/PLA composites without the modification of pine fibers via epoxy. Finally, results confirmed that epoxy partially penetrated the pore/hollow inner structures of pine fibers and improved the fiber/matrix interfacial adhesion. Epoxy modification is found to be a simple and effective technique to improve the properties of biocomposites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Ligand-surface interactions and surface oxidation of colloidal PbSe quantum dots revealed by thin-film positron annihilation methods

Positron Two Dimensional Angular Correlation of Annihilation Radiation (2D-ACAR) measurements reveal modifications of the electronic structure and composition at the surfaces of PbSe quantum dots (QDs), deposited as thin films, produced by various ligands containing either oxygen or nitrogen atoms. In particular, the 2D-ACAR measurements on thin films of colloidal PbSe QDs capped with oleic acid ligands yield an increased intensity in the electron momentum density (EMD) at high momenta compared to PbSe quantum dots capped with oleylamine. Moreover, the EMD of PbSe QDs is strongly affected by the small ethylenediamine ligands, since these molecules lead to small distances between QDs and favor neck formation between near neighbor QDs, inducing electronic coupling between neighboring QDs. The high sensitivity to the presence of oxygen atoms at the surface can be also exploited to monitor the surface oxidation of PbSe QDs upon exposure to air. Finally, our study clearly demonstrates that positron annihilation spectroscopy applied to thin films can probe surface transformations of colloidal semiconductor QDs embedded in functional layers.

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

Importance of standard terminology in surface chemical analysis: ISO 18115-1:2023, general terms and terms used in spectroscopy

The International Standard ISO 18115-1 on terminology in surface chemical analysis has been revised with clarifications, modifications, and deletions to more than 70 terms and with the addition of more than 50 terms in response to trends, issues, and needs identified by the surface analysis community. This revision adds terminology and concepts associated with emerging methods such as atom probe tomography, near ambient pressure XPS, and hard X-ray photoelectron spectroscopy. It includes 25 new and revised terms to ensure that the description of resolution is consistent across all surface analysis methods. The 630 terms in the document cover words or phrases used in describing the samples, instruments, and concepts involved in surface chemical analysis. Here, the terms have been collated into subject specific sections to ensure that related terms can be found easily.

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

In Situ Tracking of Nonthermal Plasma Etching of ZIF-8 Films

Surface characterization is critical for understanding the processes used for preparing catalysts, sorbents, and membranes. Nonthermal plasma (NTP) is a process that achieves high reactivity at low temperatures and is used to tailor the surface properties of materials. In this work, we combine the capabilities of infrared reflection absorption spectroscopy (IRRAS) with NTP for the in situ interrogation of zeolitic imidazolate framework-8 (ZIF-8) thin films to probe modifications in the material induced by oxygen and nitrogen plasmas. The IRRAS measurements in oxygen plasma reveal etching of organic ligands with sequential removal of the methyl group and imidazole ring and with the formation of carbonyl moieties (C═O). In contrast, nitrogen plasma induces mild etching and grafting of nitrile groups (−C≡N). Scanning electron microscopy imaging shows that oxygen plasma, at prolonged times, significantly degrades the ZIF-8 film at the grain boundaries. Treatment of ZIF-8 membranes using mild plasma conditions yields a fivefold enhancement for H 2 /N 2 and CO 2 /CH 4 ideal selectivities and an eightfold enhancement for CO 2 /N 2 ideal selectivity. Additionally, the new tools described here can be used for spectroscopic in situ tracking of plasma-induced chemistry on thin films in general.

IRRAS↗
DOE OSTI2016

Optimization of laser energy deposition for single-shot high aspect-ratio microstructuring of thick BK7 glass

We investigate the generation of high aspect ratio microstructures across 0.7 mm thick glass by means of single shot Bessel beam laser direct writing. We study the effect on the photoinscription of the cone angle, as well as of the energy and duration of the ultrashort laser pulse. The aim of the study is to optimize the parameters for the writing of a regular microstructure due to index modification along the whole sample thickness. By using a spectrally resolved single pulse transmission diagnostics at the output surface of the glass, we correlate the single shot material modification with observations of the absorption in different portions of the retrieved spectra, and with the absence or presence of spectral modulation. Numerical simulations of the evolution of the Bessel pulse intensity and of the energy deposition inside the sample help us interpret the experimental results that suggest to use picosecond pulses for an efficient and more regular energy deposition. Picosecond pulses take advantage of nonlinear plasma absorption and avoid temporal dynamics effects which can compromise the stationarity of the Bessel beam propagation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Adsorption Efficiency of Polyaspartate-Montmorillonite Composite Towards the Removal of Pb(II) and Cd(II) from Aqueous Solution

The selective modification of sodium montmorillonite (Na{sup +}-Mt) surface with polyionene followed by poly (succinimde-co-aspartate) has been considered. Na{sup +}-Mt was allowed to react with well characterized polyionene in two fold excess. The resulting polyionene/Mt (IC) was further modified with poly (succinimide-co-aspartate) through an ion exchange process. The obtained polyaspartate/Mt (IPS) composite was characterized by elemental analysis, X-ray diffraction, FTIR spectroscopy, thermogravimetric analysis (TGA), scanning electron microscopy (SEM), and BET surface analyzer. The adsorption efficiency of IPS composite was investigated for the removal of Pb(II) and Cd(II) from aqueous solution under different experimental conditions including initial metal ions concentration, temperature and single and binary mixture systems of metal ions. The experimental data were analyzed by Langmuir, Freundlich, Temkin, and Dubinin-Radushkevich models. Langmuir model reveals that the monolayer adsorption capacity of IPS was 92.59 and 67.57 mg/g for Pb(II) and Cd(II), respectively. The modification of parent Na{sup +}-Mt enhanced their adsorption capacity by about 87.91 and 29.84% for Pb(II) and Cd(II), respectively, due to inclusion of extra active sites of polyaspartate. The mean sorption energy, E calculated from Dubinin–Radushkevich isotherm were 2.75 and 1.98 kJ/mol for the adsorption of Pb(II) and Cd(II), respectively, indicating physical adsorption process. Also, The thermodynamic parameters were calculated and indicated that the adsorption was spontaneous and exothermic process. The mechanism of cation exchange and complexation of metal ions was suggested. IPS composite has a considerable potential for the removal of heavy metal ions from aqueous solution and wastewater stream.

36 MATERIALS SCIENCE↗