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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Rate-dependent strength and deformation heterogeneity of B4C-reinforced Al composite: Time-resolved imaging with synchrotron X-rays

Dynamic (up to 5500 s -1 ) and quasi-static compression tests are conducted on a 15 wt% B4C particle-reinforced Al (B 4 C/Al) composite. In situ, high-speed synchrotron X-ray phase contrast imaging and digital image correlation are employed to map mesoscale deformation fields at μm and μs scales. The bulk stress–strain curves show significant strain and strain-rate hardening under dynamic compression. The strain-rate sensitivity exponent is an order of magnitude higher at high strain rates (> 10 3 s -1 ) than that at low strain rates (< 10 -2 s -1 ). Strain field mapping demonstrates distinct compressive strain localizations for both quasi-static and dynamic loading. Nevertheless, compressive strain localizations appear denser in spacing under dynamic loading, owing to spontaneous dislocation nucleation in both weak and strong zones. This results in a higher density of geometrically necessary dislocations, which contributes to the higher strain and strain-rate hardening of B 4 C/Al under dynamic loading. Additionally, the ratio of the maximum local strain to the bulk average is 1.5, and the local strain-rate enhancement cannot explain the increased rate sensitivity of B 4 C/Al under dynamic loading. Therefore, the rate-dependent deformation heterogeneity dominates the strain-rate hardening of B 4 C/Al. Postmortem analyses help correlate deformation features to particle- and grain-scale microstructures, yielding consistent results with mesoscale strain fields.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effect of heterogeneous microstructure on the tensile and creep performances of cast Haynes 282 alloy

Precipitation-strengthened Ni-based superalloys are leading candidate materials for advanced ultra-supercritical (A-USC) plants with steam conditions up to 760 °C (1400 °F) and 35 MPa (5 ksi). This study evaluates representative specimens from a large casting of Haynes 282 to study the effect of microstructural heterogeneity on the mechanical behavior of this alloy. The tensile test results of cast Haynes 282 over the temperature range 20–816 °C exhibited lower tensile strength and ductility in comparison with the reference wrought Haynes 282. However, the creep rupture tests of the cast alloy below 704–788 °C and 190–431 MPa presented a similar stress-Larson-Miller parameter to that of the wrought material. Microstructural and dislocation characterizations using scanning electron microscopy, conventional transmission electron microscopy, and scanning transmission electron microscopy in conjunction with energy dispersive X-ray spectroscopy were performed to understand the microstructural evolution before and after the mechanical tests. The heterogeneous microstructures of the cast Haynes 282 material, including the coarse grains, potential casting defects, and a bimodal size distribution of γ' precipitates, were detrimental to the tensile behavior, whereas the coarse-scale grains had a positive effect on the creep performance because diffusional creep was the dominant creep mechanism.

tensile testing↗
NASA NTRS2020

A Computational Study to Investigate the Effect of Defect Geometries on the Fatigue Crack Driving Forces in Powder-Bed AM Materials

Powder-bed additive manufacturing (AM) processes are associated with the formation of multiple types of process-specific pores, including but not limited to lack-of-fusion (LoF) and keyhole pores. The performance of an AM component is dependent on the type of pores, their density and their proximity to the free surface, and other heterogeneities in the microstructure. In order to characterize the influence of porosity on the mechanical behavior of AM materials, it is imperative to quantitatively analyze the heterogeneous strain accumulation in the vicinity of porosity. Process-specific microstructure models are generated using SPPARKS, an open-source process simulation code. Spherical keyhole or irregular LoF pores are embedded into the microstructure models, which are meshed and input into a finite element code, ScIFEN, to solve for the heterogeneous strain localization in the vicinity of the pores. Given the non-smooth geometries of LoF pores, they readily promote strain accumulation in their vicinity thereby increasing the propensity of initiating fatigue cracks.

Saikumar R Yeratapally↗
DOE OSTI2024

Magnetic resonance insights into the heterogeneous, fractal-like kinetics of chemically recyclable polymers

Moving toward a circular plastics economy is a vital aspect of global resource management. Chemical recycling of plastics ensures that high-value monomers can be recovered from depolymerized plastic waste, thus enabling circular manufacturing. However, to increase chemical recycling throughput in materials recovery facilities, the present understanding of polymer transport, diffusion, swelling, and heterogeneous deconstruction kinetics must be systematized to allow industrial-scale process design, spanning molecular to macroscopic regimes. To develop a framework for designing depolymerization processes, we examined acidolysis of circular polydiketoenamine elastomers. We used magnetic resonance to monitor spatially resolved observables in situ and then evaluated these data with a fractal method that treats nonlinear depolymerization kinetics. This approach delineated the roles played by network architecture and reaction medium on depolymerization outcomes, yielding parameters that facilitate comparisons between bulk processes. These streamlined methods to investigate polymer hydrolysis kinetics portend a general strategy for implementing chemical recycling on an industrial scale.

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

Coherent Strain-Inhibiting Phase Construction of Lithium-Rich Manganese-Based Oxide Toward High Mechanochemical Stability

A layered lithium-rich manganese-based oxide cathode, containing $R\overline{3}m$ (LiTMO 2 , TM = Mn, Ni, Co) and $C2/m$ (Li 2 MnO 3 ) nanodomains, utilizes both transition metals and oxygen redox to yield substantial energy density. However, the inherent heterogeneous nature and distinct nanodomain redox chemistries of layered lithium-rich oxides will inevitably cause pernicious lattice strain and structural displacement, which can hardly be eliminated by conventional doping or coating strategies and result in accelerated performance decay. Herein, we incorporate a strain-inhibiting perovskite phase coherently grown within the layered structure to effectively restrain the displacement and lattice strain during uneven Li-ion extraction. The enhanced mechanochemical stability of the designed cathode benefits the persistent structure and reversible oxygen redox, thereby achieving high initial Coulombic efficiency and stable cycling and voltage profiles. In conclusion, our approach of lattice engineering alleviates the strain and displacement caused by inhomogeneous reactivity between heterogeneous nanodomains and promotes the development of advanced cathode materials with long durability.

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

PhaseT3M: 3D imaging at 1.6 Å resolution via electron cryo-tomography with nonlinear phase retrieval

Electron cryo-tomography (cryo-ET) enables 3D imaging of complex, radiation-sensitive structures with molecular detail. However, image contrast from the interference of scattered electrons is nonlinear with atomic density and multiple scattering further complicates interpretation. These effects degrade resolution, particularly in conventional reconstruction algorithms, which assume linearity. Particle averaging can reduce such issues but is unsuitable for heterogeneous or dynamic samples ubiquitous in biology, chemistry, and materials sciences. Here, we develop a phase retrieval-based cryo-ET method, PhaseT3M. We experimentally demonstrate its application to an approximately 7 nm Co3O4 nanoparticle on an approximately 30 nm carbon substrate, achieving a maximum resolution of 1.6 Å, surpassing conventional limits using standard cryo-TEM equipment. PhaseT3M uses a multislice model for multiple scattering and Bayesian optimization for alignment and computational aberration correction, with a positivity constraint to recover ‘missing wedge’ information. Applied directly to biological particles, it enhances reconstruction quality and reduces artifacts, establishing a standard for routine 3D imaging with phase contrast.

Biophysics↗
DOE OSTI2022

Enhancing high-fidelity nonlinear solver with reduced order model

Abstract We propose the use of reduced order modeling (ROM) to reduce the computational cost and improve the convergence rate of nonlinear solvers of full order models (FOM) for solving partial differential equations. In this study, a novel ROM-assisted approach is developed to improve the computational efficiency of FOM nonlinear solvers by using ROM’s prediction as an initial guess. We hypothesize that the nonlinear solver will take fewer steps to the converged solutions with an initial guess that is closer to the real solutions. To evaluate our approach, four physical problems with varying degrees of nonlinearity in flow and mechanics have been tested: Richards’ equation of water flow in heterogeneous porous media, a contact problem in a hyperelastic material, two-phase flow in layered porous media, and fracture propagation in a homogeneous material. Overall, our approach maintains the FOM’s accuracy while speeding up nonlinear solver by 18–73% (through suitable ROM-assisted FOMs). More importantly, the proximity of ROM’s prediction to the solution space leads to the improved convergence of FOMs that would have otherwise diverged with default initial guesses. We demonstrate that the ROM’s accuracy can impact the computational efficiency with more accurate ROM solutions, resulting in a better cost reduction. We also illustrate that this approach could be used in many FOM discretizations (e.g., finite volume, finite element, or a combination of those). Since our ROMs are data-driven and non-intrusive, the proposed procedure can easily lend itself to any nonlinear physics-based problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Ab initio molecular dynamics free energy study of enhanced copper (II) dimerization on mineral surfaces

Understanding the adsorption of isolated metal cations from water on to mineral surfaces is critical for toxic waste retention and cleanup in the environment. Heterogeneous nucleation of metal oxyhydroxides and other minerals on material surfaces is key to crystal growth and dissolution. The link connecting these two areas, namely cation dimerization and polymerization, is far less understood. In this work we apply ab initio molecular dynamics calculations to examine the coordination structure of hydroxide-bridged Cu(II) dimers, and the free energy changes associated with Cu(II) dimerization on silica surfaces. The dimer dissociation pathway involves sequential breaking of two Cu 2+ -OH – bonds, yielding three local minima in the free energy profiles associated with 0-2 OH – bridges between the metal cations, and requires the design of a (to our knowledge) novel reaction coordinate for the simulations. Cu(II) adsorbed on silica surfaces are found to exhibit stronger tendency towards dimerization than when residing in water. Cluster-plus-implicit-solvent methods yield incorrect trends if OH – hydration is not correctly depicted. The predicted free energy landscapes are consistent with fast equilibrium times (seconds) among adsorbed structures, and favor Cu 2+ dimer formation on silica surfaces over monomer adsorption.

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

Neural network based analysis of multimodal bond distributions using extended x-ray absorption fine structure spectra

Knowledge of the local coordination environment around atomic species in functional materials is critical for understanding their mechanisms of operation. Heterogeneous mixtures of metal complexes are ubiquitous in catalysts, ionic liquids, molten salts, biological enzymes, and geochemical systems, among many others. Extracting information from ensemble-average measurements about the structural and compositional descriptors of each type of coordination complex comprising the mixture is not generally possible, especially when they possess multimodal bond-length distributions. Here, we developed a method that enables the mapping of an x-ray absorption spectrum on the radial distribution function describing the average environment of the metal ions. The supervised neural network based method utilizes an objective training set, for which the choice of the local structural motifs is completely agnostic to the theoretically expected structure and dynamics of the modeled system. The method was validated using first-principles modeling of structural dynamics of nickel complexation in molten salts, and it applies to a large class of heterogeneous systems, including those studied under in situ and operando conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Statement of Work: Toward AI-driven additive manufacturing for metal-ceramic composite structures

The project scope is to investigate the compatibility of various ceramic and metal powder composite feedstock development, implement AI algorithms for in-situ monitoring and parameter optimization of binder jet 3D printing to achieve reliable and robust metal/ceramic and/or ceramic/ceramic composite components, and create a generative design framework for heterogeneous composite structures incorporating metals and ceramic-based materials to achieve specific mechanical properties. Funded is the effort and travel by the faculty advisor at University of California Berkeley in support of the work of their students and the related collaborative research and development effort.

33 ADVANCED PROPULSION SYSTEMS↗
NASA NTRS1984

Nonlinear analysis for high-temperature multilayered fiber composite structures

A unique upward-integrated top-down-structured approach is presented for nonlinear analysis of high-temperature multilayered fiber composite structures. Based on this approach, a special purpose computer code was developed (nonlinear COBSTRAN) which is specifically tailored for the nonlinear analysis of tungsten-fiber-reinforced superalloy (TFRS) composite turbine blade/vane components of gas turbine engines. Special features of this computational capability include accounting of; micro- and macro-heterogeneity, nonlinear (stess-temperature-time dependent) and anisotropic material behavior, and fiber degradation. A demonstration problem is presented to mainfest the utility of the upward-integrated top-down-structured approach, in general, and to illustrate the present capability represented by the nonlinear COBSTRAN code. Preliminary results indicate that nonlinear COBSTRAN provides the means for relating the local nonlinear and anisotropic material behavior of the composite constituents to the global response of the turbine blade/vane structure.

Hopkins, D. A.↗
NASA NTRS1988

Analysis of chondritic interplanetary dust thin-sections

Chondritic interplanetary dust particles (IDPs) are heterogeneous aggregates of predominantly submicron mineral grains and carbonaceous material, whose bulk compositions agree within a factor of two with type CI/CM carbonaceous chondrites. The mineralogy and petrography of 25 such particles were studied by analytical electron microscopic examination of ultramicrotomed thin sections (500-1000 A thick). Four classes of chondritic IDPs were recognized, referred to as pyroxene, olivine, smectite, and serpentine, and their relative abundances were 9:4:10:2, respectively. Quantitative thin-film analyses indicate that pyroxene particles most closely resemble material emitted from comet Halley. Smectite particles may have formed from pyroxene particles by aqueous alteration of glass and enstatite crystals. Serpentine particles are the only class that are similar to the matrices of carbonaceous chondrites, but these are the least abundant chondritic IDPs. Collectively, chondritic particles are a mineralogically diverse group of extraterrestrial materials.

Bradley, John P.↗
NASA NTRS1989

Using Inorganic Crystals To Grow Protein Crystals

Solid materials serve as nucleating agents. Protein crystals induced by heterogeneous nucleation and in some cases by epitaxy to grow at lower supersaturations than needed for spontaneous nucleation. Heterogeneous nucleation makes possible to grow large, defect-free single crystals of protein more readily. Such protein crystals benefits research in biochemistry and pharmacology.

Shlichta, Paul J.↗
NASA NTRS1990

Reluctant glass formers and their applications in optical lens design

Over ten years ago, it was shown that glasses with high index of refraction and some with low dispersion could be produced from a number of pure refractory oxides, including the lanthanides, by containerless processing. By containerless processing it is possible to minimize surface heterogeneous nucleation and produce larger glass samples of the materials than by other methods. The use of proposed high temperature containerless processing facilities in space permits the fabrication of benchmark samples of new unique glass compositions for optical property determination as well as for glass formation. It was shown that glasses with high refractive indices and large Abbe numbers can be formulated using this technology. These glasses lie in the classical forbidden region of the glass map. Preliminary study of the impact of having such unusual glasses available for the lens designer was made. Results indicate that significant improvements can be realized over the use of only conventional glasses. A cursory survey of a number of nationally recognized lens designers indicated a general agreement that such glasses would be highly desired and could be expected to lead to completely new designs as well as simplifying existing designs.

Ethridge, Edwin C.↗
NASA NTRS1993

Carbonate compositions in CM and CI chondrites, and implications for aqueous alteration

Carbonate minerals in fourteen CM chondrites and two CI chondrites have been analyzed by electron microprobe to provide a better understanding of the aqueous processes that affected carbonaceous chondrite parent bodies. Calcites in CM chondrites and dolomites and magnesites in CI chondrites display the compositions expected of stable phases formed at low temperatures. Dolomites in CM chondrites, identified here for the first time in five members of the group, have small amounts of excess Ca which may reflect metastable growth. The distribution of Fe between dolomite and coexisting serpentine differs in the two chondrite groups. If the distributions reflect an approach to chemical equilibrium, then the difference implies higher alteration temperatures for the CI group than the CM group in agreement with the results of previously published oxygen isotope thermometry and mineral solubility modeling of the alteration process. Dolomite Fe contents are relatively uniform in the two chondrite groups. Dolomite Mn contents, by contrast, vary widely. The variations may reflect transport-controlled coprecipitation of Mn resulting from a heterogeneous distribution of the element in the anhydrous precursor material. If this interpretation is correct, then the altering fluids were essentially immobile white hydration reactions proceeded on the meteorite parent bodies. The near closed-system character of the alteration process, long known from bulk chemical analyses of the meteorites, is a direct consequence of the limited mobility of dissolved species.

Johnson, Craig A.↗
NASA NTRS1999

Remote Sensing of Urban Thermal Landscape Characteristics and Their Affects on Local and Regional Meteorology and Air Quality: An Overview of NASA EOS-IDS Project Atlanta

As an entity, the city is a manifestation of human "management" of the land. The act of city-building, however, drastically alters the biophysical environment, which ultimately, impacts local and regional land-atmosphere energy exchange processes. Because of the complexity of both the urban landscape and the attendant energy fluxes that result from urbanization, remote sensing offers the only real way to synoptically quantify these processes. One of the more important land-atmosphere fluxes that occurs over cities relates to the way that thermal energy is partitioned across the heterogeneous urban landscape. The individual land cover and surface material types that comprise the city, such as pavements and buildings, each have their own thermal energy regimes. As the collective urban landscape, the individual thermal energy responses from specific surfaces come together to form the urban heat island phenomena, which prevails as a dome of elevated air temperatures over cities. Although the urban heat island has been known to exist for well over 150 years, it is not understood how differences in thermal energy responses for land covers across the city interact to produce this phenomenon, or how the variability in thermal energy responses from different surface types drive its development. Additionally, it can be hypothesized that as cities grow in size through time, so do their urban heat islands. The interrelationships between urban sprawl and the respective growth of the urban heat island, however, have not been investigated. Moreover, little is known of the consequential effects of urban growth, land cover change, and the urban heat island as they impact local and regional meteorology and air quality.

Quattrochi, Dale A.↗
NASA NTRS2018

Sedimentation Efficiency of Condensation Clouds in Substellar Atmospheres

Condensation clouds in substellar atmospheres have been widely inferred from spectra and photometric variability. Up until now, their horizontally averaged vertical distribution and mean particle size have been largely characterized using models, one of which is the eddy diffusion-sedimentation model from Ackerman and Marley that relies on a sedimentation efficiency parameter, f(sub sed), to determine the vertical extent of clouds in the atmosphere. However, the physical processes controlling the vertical structure of clouds in substellar atmospheres are not well understood. In this work, we derive trends in f(sub sed) across a large range of eddy diffusivities (K (sub zz) ), gravities, material properties, and cloud formation pathways by fitting cloud distributions calculated by a more detailed cloud microphysics model. We find that f(sub sed) is dependent on K (sub zz), but not gravity, when K (sub zz) is held constant. f(sub sed) is most sensitive to the nucleation rate of cloud particles, as determined by material properties like surface energy and molecular weight. High surface energy materials form fewer, larger cloud particles, leading to large f(sub sed) (>1), and vice versa for materials with low surface energy. For cloud formation via heterogeneous nucleation, f(sub sed) is sensitive to the condensation nuclei flux and radius, connecting cloud formation in substellar atmospheres to the objects' formation environments and other atmospheric aerosols. These insights could lead to improved cloud models that help us better understand substellar atmospheres. For example, we demonstrate that f(sub sed) could increase with increasing cloud base depth in an atmosphere, shedding light on the nature of the brown dwarf L/T transition.

brown dwarfs; planets and satellites: atmospheres↗
DOE OSTI2024

A Personal Journey in Nanoscience via Developing and Applying Liquid Phase TEM

Liquid phase TEM has attracted widespread attention in recent years as a groundbreaking tool to address various fundamental problems in nanoscience. It has provided the opportunity to reveal many unseen dynamic phenomena of nanoscale materials in solution processes by direct imaging through liquids with high spatial and temporal resolution. After my earlier work on real-time imaging of the nucleation, growth, and dynamic motion of nanoparticles in liquids by developing high-resolution liquid phase transmission electron microscopy (TEM) down to the sub-nanometer level, I established my own research group at Lawrence Berkeley National Lab in 2010. My group focuses on developing and applying liquid phase TEM to investigate complex systems and reactions. We have studied a set of scientific problems centered on understanding how atomic level heterogeneity and fluctuations at solid-liquid interfaces impact nanoscale materials transformations using advanced liquid phase TEM. This article describes my personal journey in nanoscience, highlighting the main discoveries of my research group using liquid phase TEM as a unique tool. Some perspectives on the impacts of liquid phase TEM and the future opportunities in nanoscience and nanotechnology enabled by liquid phase TEM are also included.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗