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At least 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Mechanical Milling – Induced Microstructure Changes in Argyrodite LPSCl Solid-State Electrolyte Critically Affect Electrochemical Stability

Microstructure of argyrodite solid-state electrolyte (SSE) critically affects lithium metal electrodeposition/dissolution. While the stability of unmodified SSE is mediocre, once optimized state-of-the-art electrochemical performance is achieved (symmetric cells, full cells with NMC811) without secondary interlayers or functionalized current collectors. Planetary mechanical milling in wet media (m-xylene) is employed to alter commercial Li 6 PS 5 Cl (LPSCl) powder. Quantitative stereology demonstrates how milling progressively refines grain and pore size/distribution in the SSE compact, increases its density, and geometrically smoothens the SSE-Li interface. Mechanical indentation demonstrates that these changes lead to reduced site-to-site variation in the compact's hardness. Milled microstructures promote uniform early-stage electrodeposition on foil collectors and stabilize solid electrolyte interphase (SEI) reactivity. Analysis of half-cells with bilayer electrolytes demonstrates the importance of microstructure directly contacting current collector, with interface roughness due to pore and grain size distribution being key. For the first time, short-circuiting Li metal dendrite is directly identified, employing 1.5 mm diameter “mini” symmetrical cell and cryogenic focused ion beam (cryo-FIB) electron microscopy. The branching sheet-like dendrite traverses intergranularly, filling the interparticle voids and forming an SEI around it. Importantly, mesoscale modeling reveals the relationship between Li-SSE interface morphology and the onset of electrochemical instability, based on underlying reaction current distribution.

25 ENERGY STORAGE↗
NASA NTRS1990

Time development of a perturbed-spherical nucleus in a pure supercooled liquid. I - Power-law growth of morphological instabilities. II - Nonlinear development

The linear growth stage of the morphological instabilities developing at the liquid-solid interface during crystal growth from an axisymmetric spherical nucleus is analyzed. The corresponding growth rate parameters are calculated numerically, and it is shown that morphological instabilities for free growth evolve according to a power law in agreement with WKB results and contrary to an exponential law found in a quasi-stationary approximation. The time evolution of an arbitrary perturbed liquid-solid interface from a linear into the nonlinear stage is studied. The initial perturbations include the eigenfunctions for the linear problem, localized perturbations of the grain-boundary type, and a stochastic noise. It is shown that the perturbations grow and spread in a wavelike manner. The formation of a predendritic growth stage is characterized by establishment of constant values of tip radius and velocity.

Pines, V.↗
DOE OSTI2022

The Isothermal Oxidation of High-Purity Aluminum at High Temperature

The isothermal oxidation in air of high purity aluminum sheet was studied as a function of temperature using Thermogravimetric Analysis simultaneously with Differential Scanning Calorimetry (TGA/DSC). The rates and extents of oxidation were found to be non-linear functions of the temperature, in agreement with the literature. Between 650 °C and 750 °C very little oxidation took place; at 850 °C oxidation occurred after an induction period, while at 950 °C oxidation occurred without an induction period. At oxidation temperatures between 1050 °C and 1150 °C rapid passivation of the surface of the aluminum occurred, while at 1250 °C and above, an initial rapid mass increase was observed, followed by a more gradual increase in mass. The initial rapid increase in mass was accompanied by a significant exotherm, which was quantified by DSC. At temperatures of 1050 °C and above the specimen coalesced into a spheroidal particle, whereas at lower temperatures the original morphology was retained due to the cohesive strength of the native oxide layer. Cross-sections of oxidized specimens were characterized by scanning electron microscopy (SEM); the observed alumina skin thicknesses correlated qualitatively with the observed mass increases. Interrogation of the surface of an oxidized spheroidal particle by SEM showed a fractured alumina shell around a partially hollow core of aluminum which appeared to have grain boundaries.

36 MATERIALS SCIENCE↗
NASA NTRS1995

Geology and landscape evolution of the Hellas region of Mars

Hellas basin on Mars has been the site of volcanism, tectonism, and modification by fluvial, mass-wasting, and eolian processes over its more than 4-b.y. existence. Our detailed geologic mapping and related studies have resulted in the following new interpretations. The asymmetric distribution of highland massifs and other structures that define the uplifted basin rim suggest a formation of the basin by the impact of a low-angle bolide having a trajectory heading S60E. During the Late Noachian, the basin was infilled, perhaps by lava flows, that were sufficiently thick (greater than 1 km) to produce wrinkle ridges on the fill material and extensional faulting along the west rim of the basin. At about the same time, deposits buried northern Malea Planum, which are interpreted to be pyroclastic flows from Amphitrites and Peneus Paterae on the basis of their degraded morphology, topology, and the application of a previous model for pyroclastic volcanism on Mars. Peneus forms a distinctive caldera structure that indicates eruption of massive volumes of magma, whereas Amphitrites is a less distinct circular feature surrounded by a broad, low, dissected shield that suggests generally smaller volume eruptions. During the Early Hesperian, an approximately 1-to 2km-thick sequence of primarily fined-grained, eolian material was deposited on the floor of Hellas basin. Subsequently, the deposit was deeply eroded, except where armored by crater ejecta, and it retreated as much as 200-300 km along its western margin, leaving behind pedestal craters and knobby outliers of the deposit. Local debris flows within the deposit attest to concentrations of groundwater, perhaps in part brought in by outflow floods along the east rim of the basin. These floods may have deposited approximately 100-200m of sediment, subduing wrinkle ridges in the eastern part of the basin floor. During the Late Hesperian and Amazonian, eolian mantles were emplaced on the basin rim and floor and surrounding highlands. Their subsequent erosion resulted in pitted and etched plains and crater fill, irregular mesas, and pedestal craters. Local evidence occurs for the possible former presence of ground ice or ice sheets approximately 100 km across; however, we disagree with a hypothesis that suggest that the entire south rim and much of the floor of Hellas have been glaciated. Orientations of dune fields and yardangs in lower parts of Hellas basin follow directions of the strongest winds predicted by a recently published general circulation model (GCM). Transient frost and dust splotches in the region are, by contrast, related to the GCM prediction for the season in which the images they appear in were taken.

Tanaka, Kenneth L.↗
NASA NTRS1995

Geology and landscape evolution of the Hellas region of Mars

Hellas basin on Mars has been the site of volcanism, tectonism, and modification by fluvial, mass-wasting, and eolian processes over its more than 4-b.y. existence. Our detailed geologic mapping and related studies have resulted in the following new interpretations. The asymmetric distribution of highland massifs and other structures that define the uplifted basin rim suggest a formation of the basin by the impact of a low-angle bolide having a trajectory heading S 60 deg E. During the Late Noachian, the basin was infilled, perhaps by lava flows, that were sufficiently thick (>1 km) to produce wrinkle ridges on the fill material and extensional faulting along the west rim of the basin. At about the same time, deposits buried northern Malea Planum, which are interpreted to be pyroclastic flows from Amphitrites and Peneus Paterae on the basis of their degraded morphology, topography, and the application of a previous model for pyroclastic volcanism on Mars. Peneus forms a distinctive caldera structure that indicates eruption of massive volumes of magma, whereas Amphitrites is a less distinct circular feature surrounded by a broad, low, dissected shield that suggests generally smaller volume eruptions. During the Early Hesperian, an approx. 1- to 2-km-thick sequence of primarily fined-grained, eolian material was deposited on the floor of Hellas basin. Subsequently, the deposit was deeply eroded, except where armored by crater ejecta, and it retreated as much as 200-300 km along its western margin, leaving behind pedestal craters and knobby outliers of the deposit. Local debris flows within the deposit attest to concentrations of groundwater, perhaps in part brought in by outflow floods along the east rim of the basin. These floods may have deposited approx. 100-200 m of sediment, subduing wrinkle ridges in the eastern part of the basin floor. During the Late Hesperian and Amazonian, eolian mantles were emplaced on the basin rim and floor and surrounding highlands. Their subsequent erosion resulted in pitted and etched plains and crater fill, irregular mesas, and pedestal craters. Local evidence occurs for the possible former presence of ground ice or ice sheets approx. 100 km across; however, we disagree with a hypothesis that suggests that the entire south rim and much of the floor of Hellas have been glaciated. Orientations of dune fields and yardangs in lower parts of Hellas basin follow directions of the strongest winds predicted by a recently published general circulation model (GCM). Transient frost and dust splotches in the region are, by contrast, related to the GCM prediction for the season in which the images they appear in were taken.

Tanaka, Kenneth L.↗
DOE OSTI2025

Phase-field predictions of the influence of cooling rates during AM on the Evolution of Microstructures in Nickel-Based Single Crystal Superalloys

Additive manufacturing of single crystals made of Ni-based superalloys offers major cost savings for gas turbine engines with the inclusion of internal cooling channels. However, the lack of understanding of the effect of transient thermal conditions on solidification grain structure during additive manufacturing hinders the potential for process control to maintain the single crystal quality. The use of high-fidelity simulations through high performance computing to predict the evolution of the solidification microstructure will enhance the abilities to tailor the microstructures through process optimization. Phase field simulations are used to determine the effect local thermal conditions and defects on the stability of the solidification morphology, specifically with respect to the onset of columnar-to-equiaxed transition that results in the loss of the single crystal. The results are expected to be instrumental for developing future surrogate models to speed up the integration of design and manufacturing of turbine blades under the harsh in-service conditions.

36 MATERIALS SCIENCE↗
NASA NTRS2004

The Compact Microimaging Spectrometer (CMIS): A New Tool for In-Situ Planetary Science

In-situ identification of trace minerals, ices, or organics in planetary samples may be difficult with panchromatic microscopic imagery and spot spectroscopy. The panchromatic imagery acquired by a microscopic imager provides morphological information and albedo, but these are generally insufficient for unambiguous identification. The spatially-averaged spectra acquired by a nonimaging ( point- or spot- ) spectrometer may enable identification of the major components but identification of unknown trace components is difficult at best. With our Compact Micro-Imaging Spectrometer (CMIS), however, we acquire spectroscopic data in an imaging format at microscopic scales. The distinct spectra of individual grains, provided by our approach, make detection and identification possible even for trace components in regolith or heterogeneous samples.

Armstrong, J. C.↗
DOE OSTI2022

Structural, Optical and Mechanical Properties of Nanocrystalline Molybdenum Thin Films Deposited under Variable Substrate Temperature

Molybdenum (Mo), which is one among the refractory metals, is a promising material with a wide variety of technological applications in microelectronics, optoelectronics, and energy conversion and storage. However, understanding the structure–property correlation and optimization at the nanoscale dimension is quite important to meet the requirements of the emerging nanoelectronics and nanophotonics. In this context, we focused our efforts to derive a comprehensive understanding of the nanoscale structure, phase, and electronic properties of nanocrystalline Mo films with variable microstructure and grain size. Molybdenum films were deposited under varying temperature (25–500 °C), which resulted in Mo films with variable grain size of 9–22 nm. The grazing incidence X-ray diffraction analyses indicate the (110) preferred growth behavior the Mo films, though there is a marked decrease in hardness and elastic modulus values. In particular, there is a sizable difference in maximum and minimum elastic modulus values; the elastic modulus decreased from ~460 to 260–280 GPa with increasing substrate temperature from 25–500 °C. The plasticity index and wear resistance index values show a dramatic change with substrate temperature and grain size. Additionally, the optical properties of the nanocrystalline Mo films evaluated by spectroscopic ellipsometry indicate a marked dependence on the growth temperature and grain size. This dependence on grain size variation was particularly notable for the refractive index where Mo films with lower grain size fell in a range between ~2.75–3.75 across the measured wavelength as opposed to the range of 1.5–2.5 for samples deposited at temperatures of 400–500 °C, where the grain size is relatively higher. The conductive atomic force microscopy (AFM) studies indicate a direct correlation with grain size variation and grain versus grain boundary conduction; the trend noted was improved electrical conductivity of the Mo films in correlation with increasing grain size. The combined ellipsometry and conductive AFM studies allowed us to optimize the structure–property correlation in nanocrystalline Mo films for application in electronics and optoelectronics.

36 MATERIALS SCIENCE↗
NASA NTRS1994

A proposition for the classification of carbonaceous chondritic micrometeorites

Classification of interplanetary dust particles (IDP's) should be unambiguous and, if possible, provide an opportunity to interrelate these ultrafine IDP's with the matrices of undifferentiated meteorites. I prefer a scheme of chemical groupings and petrologic classes that is based on primary IDP properties that can be determined without prejudice by individual investigators. For IDP's of 2-50 microns these properties are bulk elemental chemistry, morphology, shape, and optical properties. The two major chemical groups are readily determined by energy dispersive spectroscopic analysis using the scanning or analytical electron microscope. Refinement of chondritic IDP classification is possible using the dominant mineral species, e.g. olivine, pyroxene, and layer silicates, and is readily inferred from FTIR, and automated chemical analysis. Petrographic analysis of phyllosilicate-rich IDP's will identify smectite-rich and serpentine-rich particles. Chondritic IDP's are also classified according to morphology, viz., CP and CF IDP's are aggregate particles that differ significantly in porosity, while the dense CS IDP's have a smooth surface. The CP IDP's are characterized by an anhydrous silicate mineralogy, but small amounts of layer silicates may be present. Distinction between the CP and CF IDP's is somewhat ambiguous, but the unique CP IDP's are fluffy, or porous, ultrafine-grained aggregates. The CP IDP's, which may contain silicate whiskers, are the most carbon-rich extraterrestrial material presently known. The CF IDP's are much less porous that CP IDP's. Using particle type definitions, CP IDP's in the NASA JSC Cosmic Dust Catalogs are approx. 15 percent of all IDP's that include nonchondritic spheres. Most aggregate particles are of the CF type.

Rietmeijer, Frans J. M.↗
DOE OSTI2022

Morphology and elemental composition of a new iron-rich ferrite phase in highly irradiated austenitic steel

Here, elemental composition and morphology of a previously unidentified radiation-induced ferrite phase were investigated in a 300-series steel irradiated by neutrons in-service up to 57.6 dpa. Specimens of 18Cr-10Ni-Ti stainless steel (AISI 321 analog) were cut from a hexagonal wrapper of a fuel assembly irradiated in the BN-350 sodium-cooled fast reactor. An Fe-rich bcc-phase was observed primarily on grain boundaries. In this phase, the concentration of Cr is ~8–12% (compared to ~19% in the matrix), the concentration of Ni is ~1.5–3% (~9% in the bulk material), and the concentration of Mn is ~0.23% (1.3% in the matrix). This Fe-rich phase is distinctly different from the retained-ferrite phase, commonly found in commercial austenitic steels. The extensive appearance of this Fe-rich ferrite on grain boundaries suggests that enhanced surface–intergranular corrosion may occur in water-cooled power reactors, arising from the low Ni, Mn, and Cr concentrations in this phase.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Isolating Chemical Reaction Mechanism as a Variable with Reactive Coarse-Grained Molecular Dynamics: Step-Growth versus Chain-Growth Polymerization

Here we present a general approach to isolate chemical reaction mechanism as an independently controllable variable across chemically distinct systems. Modern approaches to reduce the computational expense of molecular dynamics simulations often group multiple atoms into a single “coarse-grained” interaction site, which leads to a loss of chemical resolution. In this work we convert this shortcoming into a feature and use identical coarse-grained models to represent molecules that share nonreactive characteristics but react by different mechanisms. As a proof of concept, we use this approach to simulate and investigate distinct, yet similar, trifunctional isocyanurate resin formulations that polymerize by either chain- or step-growth. Because the underlying molecular mechanics of these models are identical, all emergent differences are a function of the reaction mechanism only. We find that the microscopic morphologies resemble related all-atom simulations and that simulated mechanical testing reasonably agrees with experiment.

36 MATERIALS SCIENCE↗
NASA NTRS1975

Morphological growth of sputtered MoS2 films

Sputtered MoS2 films from 300 A to 20,000 A thick were deposited on metal and glass surfaces. The substrate effects such as surface temperature, finish, pretreatment and chemistry as they affect the film formation characteristics were investigated by optical, electron transmission, electron diffraction, and scanning electron microscopy. Substrate temperature and surface chemistry were found to be the prime variables as to the formation of a crystalline or amorphous film. The friction characteristics are strictly influenced by the type of film formed. Surface chemistry and surface pretreatment account for compound formation and corresponding grain growth, which directly affect the adhesion characteristics, resulting in poor adherence. The type of surface finish (topography) as related to scratches, impurities, inhomogeneities, etc., are favorable nucleation sites for the growth of isolated and complex nodules within the film, and various complex surface overgrowths on the film. These nodular growth features have progressively more undesirable effects on the film behavior as the film thickness increases.

Spalvins, T.↗
NASA NTRS1975

Morphological growth of sputtered MoS2 films

Sputtered MoS2 films from 300 A to 20,000 A thick were deposited on metal and glass surfaces. The substrate effects such as surface temperature, finish, pretreatment, and chemistry as they affect the film formation characteristics were investigated by optical, electron transmission, electron diffraction, and scanning electron microscopy. Substrate temperature and surface chemistry were found to be the prime variables as to the formation of a crystalline or amorphous film. The friction characteristics are strictly influenced by the type of film formed. Surface chemistry and surface pretreatment account for compound formation and corresponding grain growth, which directly affect the adhesion characteristics, resulting in poor adherence. Scratches, impurities, inhomogeneities, etc., are favorable nucleation sites for the growth of isolated and complex nodules within the film.

Spalvins, T.↗
DOE OSTI2025

High-rate deposition of ultrathick bismuth films by direct-current magnetron sputtering

Bismuth coatings deposited at room temperature by physical vapor deposition typically feature irregularly-shaped grains and a high density of voids, thereby preventing their use in many potential applications. Here, we demonstrate the deposition of low-stress, high-density 40-μm-thick Bi films by systematically studying the effect of the deposition rate and substrate tilt on the properties of Bi films deposited at room temperature by direct-current magnetron sputtering. Furthermore, results show that, with increasing deposition rate, the morphology, structure, and properties of Bi films greatly improve, while an increase in substrate tilt leads to a monotonic decrease in film thickness, density, and electrical conductivity.

Bismuth↗
DOE OSTI2025

Functional Design of Peptide Materials Based on Supramolecular Cohesion

Peptide materials offer a broad platform to design biomimetic soft matter, and filamentous networks that emulate those in extracellular matrices and the cytoskeleton are among the important targets. Given the vast sequence space, a combination of computational approaches and readily accessible experimental techniques is required to design peptide materials efficiently. Here, we report here on a strategy that utilizes this combination to predict supramolecular cohesion within filaments of peptide amphiphiles, a property recently linked to supramolecular dynamics and consequently bioactivity. Using established coarse-grained simulations on 10,000 randomly generated peptide sequences, we identified 3500 likely to self-assemble in water into nanoscale filaments. Atomistic simulations of small clusters were used to further analyze this subset of sequences and identify mathematical descriptors that are predictive of intermolecular cohesion, which was the main purpose of this work. We arbitrarily selected a small cohort of these sequences for chemical synthesis and verified their fiber morphology. With further characterization, we were able to link the latent heat associated with fiber to micelle transitions, an indicator of cohesion and potential supramolecular dynamicity within the filaments, to calculated hydrogen bond densities in the simulation clusters. Based on validation from in situ synchrotron X-ray scattering and differential scanning calorimetry, we conclude that the phase transitions can be easily observed by very simple polarized light microscopy experiments. We are encouraged by the methodology explored here as a relatively low-cost and fast way to design potential functions of peptide materials.

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

Machine learning-based microstructure prediction during laser sintering of alumina

Abstract Predicting material’s microstructure under new processing conditions is essential in advanced manufacturing and materials science. This is because the material’s microstructure hugely influences the material’s properties. We demonstrate an elegant machine learning algorithm that faithfully predicts the microstructure under new conditions, without the need of knowing the governing laws. We name this algorithm, RCWGAN-GP, which is regression-based conditional generative adversarial networks with Wasserstein loss function and gradient penalty. This algorithm was trained with experimental SEM micrographs from laser-sintered alumina under various laser powers. The RCWGAN-GP realistically regenerates the SEM micrographs under the trained laser powers. Impressively, it also faithfully predicts the alumina’s microstructure under unexplored laser powers. The predicted microstructure features, including the morphology of the sintered particles and the pores, match the experimental SEM micrographs very well. We further quantitatively examined the prediction accuracy of the RCWGAN-GP. We trained the algorithm with computer-created micrograph datasets of secondary-phase growth governed by the well-known Johnson–Mehl–Avrami (JMA) equation. The RCWGAN-GP accurately regenerates the micrographs at the trained time series, in terms of the grains’ shapes, sizes, and spatial distributions. More importantly, the predicted secondary phase fraction accurately follows the JMA curve.

08 HYDROGEN↗
NASA NTRS1993

Ancient Martian valley genesis and paleoclimatic inference: The present as a key to the past

I offer here the speculative genetic hypothesis that the flat-floored landforms represent episodically active, sediment-laden valley glaciers formed by localized geothermal melting of abundant interstitial ice (permafrost) in a fine-grained sedimentary terrain. Geothermal melting may also localize spring heads for the narrow deep, high-gradient valleys, or the collapse process itself may result in the generation of decanted, relatively sediment-poor overland water flows (some local evidence of fluid overtopping of the localized depressions exists). Whatever the generic mechanisms for the suite of valley landforms, perhaps the most interesting observation is simply their youth. In aggregate, the morphologies are similar to the ancient valley systems cited as evidence for a previously much denser atmosphere on Mars.

Brakenridge, G. R.↗