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At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
NASA NTRS2021

Analysis of Nonlinear Shrinkage for the Bound Metal Deposition Manufacturing using Multi-scale Approach

We consider problem of nonlinear shrinkage of the metal part during bound metal deposition manufacturing on the ground and in zero-G. To analyze this problem we developed multi-scale physics-based approach that spans atomistic dynamics at the scale of nanoseconds and the full part shrinkage at the time scale of hours. Using this approach we estimated the key parameters of the problem including grain boundary width, coefficient of surface diffusion, initial redistribution of particles during debinding stage, micro-structure evolution from round particles to densely packed grains and corresponding change of the total and chemical free energy, and sintering stress. The introduced method was used to predict shrinkage at the level of two particles, filament cross-section, sub-model, and the whole green, brown, and metal parts. To further improve accuracy and reliability of the shrinkage predictions we propose concept of intelligent additive manufacturing of metal powders in space that combines the strengths of both physics-based and data-driven methods of analysis of AM.

bound metal deposition↗
NASA NTRS2026

The Role of Disruptive Impacts on Ocean Generation and Longevity in Icy Moons

Among icy moons of the outer Solar System, subsurface water oceans and large collisions both seem to be common, but the impact of the latter on the presence and persistence of the former is unclear and has rarely been investigated. Here we interface a smoothed-particle hydrodynamics model to simulate collisions with a thermal-structural evolution model to simulate the evolution of moons pre-collision, post-collision and without a collision. Overall, even such large-scale collisions affect only the ocean thickness or longevity, and the presence or absence of an ocean is affected for only a part of a moon’s history. In reaccreted moons, the ocean survives the impact and becomes much thicker inside larger moons with radius near 1,000 km, whereas an ocean that would otherwise arise inside moons with radius near 500 km is absent because the collision promotes ice–rock differentiation. Our simulations have not yielded an ocean developed post-impact—whether directly via collisional or reaccretional heating or indirectly through tidal heating due to collision-induced orbital changes—in a moon that would otherwise have remained frozen. The ocean-enhancing effect is pronounced only for late disruptive impacts onto large, 1,000-km-class targets, which are unlikely in recent solar system history.

Marc Neveu↗
DOE OSTI2020

Direct observation of 3D atomic packing in monatomic amorphous materials

Liquids and solids are two fundamental states of matter. Although the structure of crystalline solids has long been solved by crystallography, our understanding of the 3D atomic structure of liquids and amorphous materials remained speculative. In 1952, Frank hypothesized that icosahedral order is the prevalent atomic motif in monatomic liquids. Over the past six decades, there have been a great deal of experimental, computational and theoretical studies to understand the structure of liquids and amorphous materials. A polytetrahedral packing model was proposed to explain the 3D atomic structure of monatomic liquids and amorphous materials, in which icosahedral order is a key feature. The icosahedral order has also been found to play an important role in the structure of metallic glasses and quasicrystals. Here we advance atomic electron tomography to determine for the first time the 3D atomic positions in monatomic amorphous materials, including a Ta thin film and two Pd nanoparticles. Despite the different chemical composition and synthesis methods, we observe that pentagonal bipyramids are the most abundant atomic motifs in these amorphous materials. Contrary to the traditional understanding, the pentagonal bipyramids do not assemble full icosahedra, but are closely connected with each other to form networks that extend to medium-range scale. Our molecular dynamic simulations, coupled with experimental results, further reveal that the 3D atomic structure of monatomic liquids is similar to the experimental amorphous material. Moreover, we find that the pentagonal bipyramid networks, prevalent in monatomic liquids, rapidly grow in size and form a fraction of full icosahedra during the quench from a liquid to a metallic glass state, providing a possible new picture of structural evolution through the glass transition.

Yuan, Yakun↗
DOE OSTI2022

Nanoscale Three-Dimensional Imaging of Degradation in Composite Si-Containing Anodes

The use of silicon (Si) in next-generation lithium-ion battery (LIB) anodes has the potential to dramatically improve electrochemical performance over current LIB graphite (Gr) anodes, due to silicon’s higher specific capacity.1 However, widespread implementation of Si-containing anodes is inhibited by issues such as significant Si volume expansion during lithiation and an unstable solid-electrolyte interphase (SEI), resulting in unreliable performance and poor cycle life. Currently, composite anodes with both Si and graphite active materials are used to increase capacity and mitigate some of the limitations associated with Si. In composite electrodes with a heterogeneous distribution of components with varying electrical properties (including Si, Gr, conductive carbon additive, and binder), it is important to understand the local distribution of each component to correlate with electrochemical processes, particularly localized degradation and heterogeneous aging, and to optimize performance. To investigate Si-containing composite anodes in the nanoscale, we use scanning spreading resistance microscopy (SSRM), a form of scanning probe microscopy (SPM) that probes local electronic resistivity. By examining the intrinsic electronic resistivity contrast between the anode components, separate phases can be distinguished and understood within the composite structure.2 This work studies the effect of electrochemical cycling in two different electrolytes on component distribution and aging by comparing the electrical and structural evolution of composite Si-graphite electrodes and SEI before and after charge-discharge cycling. 1. W. J. Zhang. A review of the electrochemical performance of alloy anodes for lithium-ion batteries J. Power Sources 196 13–24 (2011). 2. C. Stetson, Z. Huey, A. Downard, Z. Li, B. To, A. Zakutayev, C.-S. Jiang, M. Al-Jassim, D. Finegan, S.-D. Han and S. DeCaluwe: Three-Dimensional Mapping of Resistivity and Microstructure of Composite Electrodes for Lithium-Ion Batteries. ACS Nano Letters Accepted (2020).

ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2022

Structural plasticity enables evolution and innovation of RuBisCO assemblies

Oligomerization is a core structural feature that defines the form and function of many proteins. Most proteins form molecular complexes; however, there remains a dearth of diversity-driven structural studies investigating the evolutionary trajectory of these assemblies. Ribulose-1,5-bisphosphate carboxylase-oxygenase (RuBisCO) is one such enzyme that adopts multiple assemblies, although the origins and distribution of its different oligomeric states remain cryptic. Here, we retrace the evolution of ancestral and extant form II RuBisCOs, revealing a complex and diverse history of oligomerization. We structurally characterize a newly discovered tetrameric RuBisCO, elucidating how solvent-exposed surfaces can readily adopt new interactions to interconvert or give rise to new oligomeric states. We further use these principles to engineer and demonstrate how changes in oligomerization can be mediated by relatively few mutations. Our findings yield insight into how structural plasticity may give rise to new oligomeric states.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Structural and chemical evolutions of a magnesium vanadium oxide cathode under electrochemical cycling in magnesium batteries

The design of cathode materials that remain chemically and structurally stable during repetitive ion insertion and extraction poses a significant challenge in developing multivalent batteries. The cycling stability of traditional metal oxide-based cathode is challenged by sluggish diffusion of multivalent cations and parasitic reactivity at interfacial regimes, including the cathode electrolyte interphase layer (CEI). Understanding the reactions at the cathode-electrolyte interface, particularly those induced by non-stoichiometric surface layers, is a crucial design parameter for both cathode materials and electrolytes. Here, in this study, we employed multimodal analysis, including in situ and ex situ X-ray photoelectron spectroscopy (XPS), high resolution transmission electron microscopy (TEM) and electrochemical impedance spectroscopy (EIS) to examine the surface reactions and subsequent structural and chemical evolutions of the CEI on high voltage magnesium vanadium oxide (MgV 2 O 4 ) spinel cathode during the Mg 2+ insertion/extraction processes. The results revealed that the presence of non-stoichiometric surface layers in the magnesium vanadium oxide cathode drive the decomposition of bis(trifluoromethanesulfonyl)imide (TFSI - ) anion, leading to the formation of the CEI layer. The CEI layer could inhibit the Mg 2+ ion transfer processes. Accompanying this reactivity-driven degradation, the magnesium vanadium oxide cathode undergoes pulverization, forming clusters of nanosized particles. This process likely improves cycling ability by creating new intercalation sites and shortening the diffusion pathway for the Mg 2+ cations. This study demonstrates that controlling surface stoichiometry and engineering morphological properties are critical design parameters for high performance cathodes for multivalent batteries.

25 ENERGY STORAGE↗
NASA NTRS1985

Observation of lower-atmospheric moisture structure and its evolution using a Raman lidar

Observations of the water-vapor mixing ratio in the lower atmosphere and its temporal evolution have been made with a Raman lidar. Comparison with an independent radiosonde measurement indicated excellent agreement. The moisture structure, observed up to an altitude of 5 km and over an 80-min period during the early morning of April 30, 1985 (the present lidar is limited to night operation), showed temporal variations of several atmospheric features which could not be resolved by balloon soundings. Application of the lidar should provide the opportunity to study details of atmospheric moisture, its structure, and its evolution in a manner never before realized.

Melfi, S. H.↗
NASA NTRS1982

An intense, quasi-steady thunderstorm over mountainous terrain. III - Doppler radar observations of the turbulent structure

The evolution of the turbulent structure of the intense, quasi-steady thunderstorm that occurred on July 19, 1977, over South Park, Colorado, is examined. Doppler radar estimates of turbulent kinetic energy dissipation rates and radial shears of raw radial velocity are used, and a comparison is made between turbulent patterns and mean storm airflow. Turbulent intensity and activity peaked at mid to upper storm levels, and the primary storm updraft was almost turbulence-free at low levels. It is suggested that buoyancy and wind shear acted together to generate turbulent eddies at middle storm levels, and at mid to upper levels, maximum estimated dissipation rate estimates approached 0.15 sq m/cu s.

Knupp, K. R.↗
NASA NTRS1975

Prolongation structures of nonlinear evolution equations

A technique is developed for systematically deriving a 'prolongation structure' - a set of interrelated potentials and pseudopotentials - for nonlinear partial differential equations in two independent variables. When this is applied to the Korteweg-de Vries equation, a new infinite set of conserved quantities is obtained. Known solution techniques are shown to result from the discovery of such a structure: related partial differential equations for the potential functions, linear 'inverse scattering' equations for auxiliary functions, Backlund transformations. Generalizations of these techniques will result from the use of irreducible matrix representations of the prolongation structure.

Wahlquist, H. D.↗
DOE OSTI2020

Sweeping potential regulated structural and chemical evolution of solid-electrolyte interphase on Cu and Li as revealed by cryo-TEM

A fundamental understanding of solid-electrolyte interphase (SEI) is paramount importance for controlling the cycling performance of rechargeable lithium metal batteries. The structural and chemical evolution of SEI with respect to electrochemical operating condition remains barely established. Here we develop a unique method for imaging the evolution of SEI formed on the Cu foil under sweeping electrochemical potential. By using cryogenic TEM imaging combined with energy dispersive X-ray spectroscopy and X-ray photoelectron spectroscopy electronic structure analyses, we reveal that, for the vinylene carbonate (VC)-free electrolyte, the SEI formed at 1.0 V is a monolithic amorphous structure, which evolves to amorphous matrix embedded with Li 2 O particles as the voltage decreases to 0 V. In the case of VC-containing electrolyte, the SEI is featured by an amorphous matrix with Li 2 O particles from 1.0 V to 0 V. The thickness of SEI formed on Cu foil increases with decreasing voltage. Associated with the localized charge modulation by the surface topographic feature and defects in the Cu foil, the SEI layer shows direct spatial correlation with these structural defects in the Cu. In addition, upon Li deposition, the SEI formed on the Li metal has similar thickness with, but different composition from the SEI formed on the Cu foil at 0 V. Furthermore, those results provide insight toward SEI engineering for enhanced cycling stability of Li metal.

25 ENERGY STORAGE↗
DOE OSTI2026

Pressure‐Induced Structural and Magnetic Evolution in Layered Antiferromagnet YbMn 2 Sb 2

Electronic states under pressure exhibit unconventional spin and charge dynamics that provide a powerful route to uncover exotic phases in quantum materials. Here, we present the structural, magnetic, and electronic evolution of YbMn 2 Sb 2 under pressure. Single-crystal X-ray diffraction reveals a pressure-induced structural transition from the space group trigonal P$\overline{3}$m1 to the monoclinic P2 1 /m phase near 3.5 GPa, which remains stable up to 10 GPa. Magnetization measurements display an anomalously weak net magnetic moment and the absence of Curie–Weiss behavior up to 400 K, suggesting the formation of short-range Mn moment pairs that cancel macroscopically and subsequently evolve into long-range order upon cooling. Temperature-dependent resistivity shows semiconducting behavior with a transition at ∼119 K at ambient pressure, while pressure induces a dramatic suppression of resistance and the emergence of metallic-like temperature dependence, stabilized beyond 5 GPa. This pressure-driven semiconductor-metal transition is consistent with our density functional theory calculations, confirming the closing of the band gap under compression. Neutron diffraction under pressure identifies an incommensurate magnetic structure with antiparallel correlations between paired spins. Together, these results demonstrate how pressure-driven structural tuning and competing exchange interactions stabilize unconventional magnetic states in this low-dimensional magnetic semiconductor.

antiferromagnetic semiconductor↗
NASA NTRSDate not supplied

Shadow Chaser: A SmallSat Mission Concept to Characterize Upper Atmosphere of Uranus through Stellar Occultation Technique from Earth Orbit

Science Goals and Objectives: The Shadow Chaser SmallSat mission concept will measure the middle and upper atmospheric temperature and density of Uranus and Neptune through stellar occultation (SO) technique from Earth orbit. By achieving its scientific objectives, the mission will address the Decadal Survey Priority Question “Q7. Giant planet structure and evolution: What processes influence the structure, evolution, and dynamics of giant planet interiors, atmospheres, and magnetospheres?”

Kunio M Sayanagi↗
NASA NTRS1992

Observation and simulation of the radial evolution and stream structure of solar wind turbulence

This paper presents a brief overview of the observed evolution in a variety of quantities describing the turbulent evolution of the interplanetary plasma and describes simulation results consistent with many features of the evolution. The turbulence is manifested through a dissipation at small scales in the inner heliosphere with a corresponding evolution in the breakpoint between a relatively flat and a Kolmogoroff spectrum; an evolution from kinetically to (slightly) magnetically dominated energy of the plasma fluctuations; a general decrease in the cross helicity or 'Alfvenicity'; changes in the anisotropy of the fluctuations; and the increasing predominance of quasi-pressure-balanced structures in the compressive component of the fluctuations. MHD simulations with shear layers either side of a central current sheet show that even in the absence of compressibility the lack of a mean field along the direction of the main flow in the current sheet leads to rapid nonlinear evolution and the observed characteristics of 'Elsasser spectra' of the fields in the inner heliosphere. Adding compressibility to the simulations does not greatly change the 'incompressive' quantities but leads in addition to observed correlations between a measure of compression and other quantities.

Roberts, D. A.↗
DOE OSTI2022

Direct Imaging of the Structural and Morphological Evolution of Epitaxial LiCoO 2 Films during Charge and Overcharge

The capacity decay of layered cathodes in high-voltage applications underscores the need to utilize accurate and precise techniques to understand the underlying mechanisms. Here, we use well-defined epitaxial LiCoO 2 (LCO) films on SrRuO 3 /SrTiO 3 (SRO/STO) with controlled orientations and defect structures along with in situ electrochemical atomic force microscopy to probe the structural and morphological evolutions during the charge and overcharge processes. We quantitatively show the morphological changes in both the reversible delithiation regime and the irreversible over-delithiation regime and correlate the overall electrochemical behaviors to atomic scale defect evolutions in the films. Further, we also observe a significantly lower charging capacity for LCO/SRO/STO(111) compared to that of LCO/SRO/STO(001) films of the same thickness, which is ascribed to different types of atomic scale defects formed during the film growth process. Our high- resolution scanning transmission electron microscopy (STEM) and electron energy loss spectroscopy (EELS) studies reveal that the antiphase boundaries in LCO/SRO/STO(111) act as viable channels for Li migration but are more susceptible to irreversible phase transitions, which then block subsequent Li diffusion. The failure mechanisms developed here may provide insight into the design of future cathode materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2000

Models of protocellular structures, functions and evolution

The central step in the origin of life was the emergence of organized structures from organic molecules available on the early earth. These predecessors to modern cells, called 'proto-cells,' were simple, membrane bounded structures able to maintain themselves, grow, divide, and evolve. Since there is no fossil record of these earliest of life forms, it is a scientific challenge to discover plausible mechanisms for how these entities formed and functioned. To meet this challenge, it is essential to create laboratory models of protocells that capture the main attributes associated with living systems, while remaining consistent with known, or inferred, protobiological conditions. This report provides an overview of a project which has focused on protocellular metabolism and the coupling of metabolism to energy transduction. We have assumed that the emergence of systems endowed with genomes and capable of Darwinian evolution was preceded by a pre-genomic phase, in which protocells functioned and evolved using mostly proteins, without self-replicating nucleic acids such as RNA.

Pohorille, Andrew↗
NASA NTRS1986

The structure, energetics and evolution of the dominant frequency-dependent three-dimensional atmospheric modes

The three-dimensional structure of the dominant modes of wintertime variability are examined, and the mode structures are determined by an EOF analysis of the coupled vertical mean and shear streamfunction fields for a wide range of time-scale classes. The time mean energy conversions are determined from a two-layer quasigeostrophic model. Lag-cross correlations between the dominant low-frequency modes tend to be small and/or symmetric about zero, the high frequency modes are found to show highly asymmetric sinusoidal cross correlation functions similar to traveling waves, and some intermediate and short-time scale modes exhibit correlations indicating an association with the decaying phases of blocking in the Pacific. It is suggested that the mean flow barotropic (baroclinic) instabilities are an important source of variance for some of the lowest (highest) fluctuations considered.

Schubert, S. D.↗
DOE OSTI2021

Structure and Oxygen Evolution Activity of β-NiOOH: Where Are the Protons?

Ni oxides and oxyhydroxides (NiO x ) have been studied for a long time as cathode materials for alkaline batteries and electrocatalysts for the oxygen evolution reaction (OER). Yet, understanding of the connection between their atomic and electronic structures and electrochemical performance or stability is still incomplete. In this work, we use first-principles density functional theory (DFT) calculations to revisit the structure, electronic properties, and OER activity of β-NiOOH, the catalytically active phase of NiO x . Following extensive DFTbased screening, we identify a hitherto overlooked structure characterized by a uniform distribution of H atoms on the NiO 2 layers. All the Ni 3+ cations in this structure exhibit an identical t g 6 e g 1 electronic configuration with an occupied 3d z2 orbital. Comparison of the calculated bond lengths with extended X-ray absorption fine structure (EXAFS) data unequivocally supports this structure relative to all other low-energy configurations. Based on this structure, we uncover and detail defect-dominated OER mechanisms on the basal β-NiOOH (001) surface, with overpotentials as low as 0.39 V. The present results should provide a valuable contribution to ongoing efforts for understanding and developing enhanced transition-metal hydroxide catalysts for the OER.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2009

The Thermal Evolution and Internal Structure of Saturn's Midsize Icy Satellites

The Cassini-Huygens mission is returning new geophysical data for the midsize, icy satellites of Saturn (i.e., satellites with radii between 100 and 1,000 km). These data have enabled a new generation of geophysical model studies for Phoebe, Iapetus, Rhea, Mimas, Tethys, Dione, as well as Enceladus (see Spencer et al. 2009). Here we consider the new model studies that have reported significant results elucidating the evolutionary histories and internal structures of these satellites. Those results have included their age, the development of their internal structures and mineralogies, which for greatest fidelity must be done concomitantly with coupled dynamical evolutions. Surface areas, volumes, bulk densities, spin rates, orbit inclinations, eccentricities, and distance from Saturn have changed as the satellites have aged. Heat is required to power the satellites evolution, but is not overly abundant for the midsized satellites. All sources of heat must be evaluated and taken into account. This includes their intensities and when they occur and are available to facilitate evolution, both internal and dynamical. The mechanisms of heat transport must also be included. However, to model these to high fidelity the material properties of the satellite interiors must be accurately known. This is not the case. Thus, we discuss what is known about these properties and how the uncertainties affect the estimation of heat sources, transport processes, and the consequential changes in composition and evolution. Phoebe has an oblate shape that may be in equilibrium with its spin period of ~9.3 h. Its orbital properties suggest that it is not one of the regular satellites, but is a captured body. Its density is higher than that of the other satellites, consistent with formation in the solar nebula rather than from material around Saturn. Oblate shape and high density are unusual for objects in this size range, and may indicate that Phoebe was heated by Al-26 decay soon after its formation, which is consistent with some models of the origin of Kuiper belt objects. Iapetus has the shape of a hydrostatic body with a rotation period near 16 h. It subsequently despun to its current synchronous rotation state, ~79 day period. These observations are sufficient to constrain the required heating in Iapetus early history, suggesting that it formed several My after CAI condensation. Because Saturn had to be present for Iapetus to form, this date also constrains the age of Saturn and how long it took to form. Both shape and gravitational data are available for Rhea. Gravity data were obtained from the single Cassini flyby during the prime mission and within the uncertainties cannot distinguish between hydrostatic and non-hydrostatic gravitational fields. Both Dione and Tethys display evidence of smooth terrains, with Dione's appearing considerably younger. Both are conceivably linked to tidal heating in the past, but the low rock abundance within Tethys and the lack of eccentricity excitation of Tethys orbit today make explaining this satellite's geology challenging.

Matson, Dennis L.↗