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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Tuning effect of vanadium substitution on the structural and electronic properties of potassium hollandite surfaces

Metal oxide surfaces possess unique properties that are crucial for a wide variety of applications. Herein, density functional theory calculations are performed to study surfaces of potassium hollandite, KMn 8 O 16 , a promising cathode material for electrochemical energy storage, and the vanadium-substituted analog KMn 7 VO 16 . The results show that there is a clear increase in the stability of KMn 8 O 16 with (001) < (110) < (100) or (010), apt to adopt an elongated rod-like morphology. The vanadium (V)-substitution lowers the crystal symmetry and prefers to occupy the surface sites, resulting in electron redistribution and selective tuning of surface energy depending on the surface structures. In particular, the higher stability of substituted V 4+ compared with Mn 4+ ions leads to stabilization of the (001) surface due to the direct interaction of reduced Mn δ+ ions on the surface, while such tuning effect decreases with the increase in surface stability, (110) > (100) and (010). As a result, the KMnO 16 rod is shortened upon V-substitution as observed experimentally, effectively facilitating the ion transport during discharge. The V substituents also introduce stabilization to the defect surfaces resulting from Mn 2+ dissolution during cycling, thereby hindering further structural decay. In conclusion, our study demonstrates the potential tuning effect of V-substitution to promote the ion transport and mitigate the capacity degradation of α-MnO 2 -based materials.

25 ENERGY STORAGE↗
DOE OSTI2019

Thermal Behavior During the Selective Laser Melting Process of Ti-6Al-4V Powder in the Point Exposure Scan Pattern

Currently, there are two main scan patterns, including the continuous exposure scan pattern and the point exposure scan pattern, during the selective laser melting (SLM) process. The point exposure scan pattern allows a three-dimensional (3-D) printer to build finer detail features as a static molten pool that is more stable than a dynamic one. However, there has been limited theoretical research on the thermal behavior characteristics during the process in the point exposure scan pattern. Therefore, in this study, the simulation of thermal behavior during SLM of Ti-6Al-4V powder in the point exposure scan pattern was performed. The temperature evolution behavior of different positions and the effects of exposure time on the temperature evolution behavior of different positions, temperature distributions, and dimensions of the molten pool were investigated. The results showed that the direct exposure position and unexposed position had significantly different temperature evolution behaviors under a given condition, and the changed exposure time had the greatest influence on the direct exposure position compared with unexposed position. Moreover, the thermal accumulation effect of a former exposure point on a later one decreased with increasing exposure time. In addition, with the increase of exposure time, the maximum temperature of the molten pool was enhanced and the surface morphology of the molten pool changed from an approximate ellipse to an approximate circle. Besides, the molten pool dimensions were found to increase with exposure time, which indicated that the exposure time played an important role in the stability of the molten pool and the metallurgical bonding in the process. Furthermore, the dimensions of the molten pool and metallurgical bonding in the cross-sectional view were obtained through experiments. Good agreement was obtained when comparing the simulated results with the experimental ones.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Nanoscale Ion Transport Enhances Conductivity in Solid Polymer-Ceramic Lithium Electrolytes

The predictive design of flexible and solvent-free polymer electrolytes for solid-state batteries requires an understanding of the fundamental principles governing the ion transport. In this work, we establish a correlation among the composite structures, polymer segmental dynamics, and lithium ion (Li + ) transport in a ceramic-polymer composite. Elucidating this structure–property relationship will allow tailoring of the Li + conductivity by optimizing the macroscopic electrochemical stability of the electrolyte. The ion dissociation from the slow polymer segmental dynamics was found to be enhanced by controlling the morphology and functionality of the polymer/ceramic interface. The chemical structure of the Li + salt in the composite electrolyte was correlated with the size of the ionic cluster domains, the conductivity mechanism, and the electrochemical stability of the electrolyte. Polyethylene oxide (PEO) filled with lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) or lithium bis(fluorosulfonyl) imide (LiFSI) salts was used as a matrix. A garnet electrolyte, aluminum substituted lithium lanthanum zirconium oxide (Al-LLZO) with a planar geometry, was used for the ceramic nanoparticle moieties. Further, the dynamics of the strongly bound and highly mobile Li + were investigated using dielectric relaxation spectroscopy. The incorporation of the Al-LLZO platelets increased the number density of more mobile Li + . The structure of the nanoscale ion-agglomeration was investigated by small-angle X-ray scattering, while molecular dynamics (MD) simulation studies were conducted to obtain the fundamental mechanism of the decorrelation of the Li + in the LiTFSI and LiFSI salts from the long PEO chain.

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

Nucleation and Growth of Blue Phase 3D Cubic Structure Under Continuously Changing Curved Boundary Conditions

The blue phase of liquid crystals (BPLCs) with a cubic lattice of disclination lines and 3D nanostructure enables the modulation of photonic bandgap thus casting them in the category of photonic crystals. Its unique nature promises applications in display technologies, electro‐optics, and sensors. To integrate these ordered materials into wearable devices a fundamental understanding of curvature, and spatial confinement is necessary. Although continuous confinement in flat geometries have been studied, confining curvature has shown to induce strong destabilization effects on the cubic structure and formation of topological defects, thereby deteriorating their optical performance. Moreover, limitations in controlling the curvature of droplets further hinder studies of nucleation and growth of BPLCs. Here, to address these challenges, micro‐scale patterned surfaces of concentric cylinders are exploited to systematically control curvatures. The impact of curvature on the confined BPLCs is revealed in terms of phase transition temperature, nucleation and growth, morphology, as well as phase transformation. This research offers valuable insights into the stability, and structural characteristics of BPLCs in adaptive photonic devices, paving the way for future advancements in flexible displays, sensors, and other technologies leveraging liquid crystal (LC) materials.

3D Cubic Structure↗
DOE OSTI2024

Crack‐Free Single‐Crystalline LiNiO 2 for High Energy Density All‐Solid‐State Batteries

Abstract Single‐crystalline layered oxide (LiNi 1‐ x ‐ y Mn x Co y O 2 ) cathodes have been found to exhibit exceptional electrochemical properties when coupled with various inorganic solid electrolytes (ISEs) in all‐solid‐state batteries (ASSBs). Their advantages stem from the robust morphological integrity with the absence of grain boundaries and the high electrochemical oxidative stability. Here, ASSBs featuring single‐crystalline LiNiO 2 (LNO) with the highest Ni content are reported, offering a high theoretical specific capacity of 275 mAh g ‐1 alongside a high average discharge voltage (3.7 V vs Li + /Li). Through a careful investigation, it is demonstrated that micron‐sized single‐crystalline LNO (µSC‐LNO) composite cathodes with a halide ISE exhibit a high initial discharge capacity of 205 mAh g ‐1 with an outstanding cycle performance over 200 cycles in room‐temperature ASSBs. The significance of engineering parameters is emphasized, such as particle size and specific density, in promoting a homogeneous and fast Li + transport within the composite cathodes. Furthermore, the formation of undesirable interphase between the halide ISE in the cathode and sulfide ISE separator is elucidated, which may be a critical factor impeding long‐term cyclability of ASSBs. This work provides insights into the design of composite cathodes for high‐energy‐density ASSBs.

Chemistry↗
DOE OSTI2021

Efficient Lithium Metal Cycling over a Wide Range of Pressures from an Anion-Derived Solid-Electrolyte Interphase Framework

Advanced electrolytes were developed to improve the cyclability of lithium (Li) metal anodes, yet their working mechanisms remain unclear. Here, we study the Li cycling performance under different pressures in a 1 M Li bis(fluorosulfonyl)imide/fluorinated 1,4-dimethoxybutane electrolyte. A consistently long cycle life is achieved over a wide range of pressures (30–600 psi). We find that this is due to a completely different Li plating mode with more favorable deposition morphologies compared to that in a conventional carbonate electrolyte, which exhibits increasing cycle stability with increased pressure. We show that this is enabled by the properties of an anion-derived residual solid-electrolyte interphase (rSEI) framework on the electrode surface, an undercharacterized structure with profound implications for Li metal cycling. This anion-derived rSEI chemistry is likely the key to a prolonged cycle life of Li metal batteries and should be vigorously addressed in future electrolyte designs.

25 ENERGY STORAGE↗
DOE OSTI2023

Wetting transition and fluid trapping in a microfluidic fracture

Immiscible fluid–fluid displacement in confined geometries is a fundamental process occurring in many natural phenomena and technological applications, from geological CO 2 sequestration to microfluidics. Due to the interactions between the fluids and the solid walls, fluid invasion undergoes a wetting transition from complete displacement at low displacement rates to leaving a film of the defending fluid on the confining surfaces at high displacement rates. While most real surfaces are rough, fundamental questions remain about the type of fluid–fluid displacement that can emerge in a confined, rough geometry. Here, we study immiscible displacement in a microfluidic device with a precisely controlled structured surface as an analogue for a rough fracture. We analyze the influence of the degree of surface roughness on the wetting transition and the formation of thin films of the defending liquid. We show experimentally, and rationalize theoretically, that roughness affects both the stability and dewetting dynamics of thin films, leading to distinct late-time morphologies of the undisplaced (trapped) fluid. Finally, we discuss the implications of our observations for geologic and technological applications.

42 ENGINEERING↗
DOE OSTI2024

Inoculated biocrust cover and functions diverged over a gradient of soil textures and water availability

Restoring biological crust (biocrust) in disturbed drylands is challenging due to the difficult environmental conditions, such as limited soil moisture, low soil nutrients, and extreme temperatures, that impede growth. Understanding how the key components of biocrust—mosses, lichens, and cyanobacteria—react to different environmental factors informs the optimal timing, locations, and species composition for biocrust reintroduction, thereby increasing the likelihood of establishment. Here, we inoculated soils with a diverse range of biocrust organisms, analogous to seeding an area with diverse vascular plant seeds, and varied environmental conditions to observe how these changes influenced the development and functions of reintroduced biocrust. We found that by manipulating soil texture and time spent wet, we can change the proportional cover of biocrust within a restoration‐like setting. Specifically, we found that 4 months after inoculation, finer textured soils that received more water become dominated by moss cover, while coarser textured soils with less water remained dominated by cyanobacteria cover, and the interactions between texture and time spent wet strongly influenced cover. We found biocrust morphological group cover had a small, but detectable, effect on ecosystem functions (soil stability and nitrogenase activity, a proxy for nitrogen fixation), but that environmental conditions had a stronger impact on the functions we measured. Manipulative experiments in controlled environments, like this one, can help elucidate the mechanisms underlying the establishment rate and patterns of biocrusts post‐inoculation, and inform implementation of inoculations in the field.

Environmental Sciences & Ecology↗
DOE OSTI2021

Developing a New Polyolefin Precursor for Low-Cost, High-Strength Carbon Fiber

Current high-strength carbon fibers (CFs) are mostly derived from PAN polymer precursor, which are very expensive with limited usage in the high-end products. On the other hand, it has also stimulated research interest to develop new low-cost precursors and manufacturing process. Despite numerous studies, researchers have yet to develop a new polymeric precursor that is less expensive, melt-spinnable, and offers a high C-yield. In this three-year R&D project, we proposed three consecutive research phases, including (i) the development of new polyolefin-based precursors that can be thermally transformed to C material in one heating step under inert atmosphere and achieved a C-yield >80%, which is more than 60% higher than that of current PAN precursor, (ii) With the suitable new polyolefin-based precursor, we can focus on CF manufacturing process, including fiber spinning, stabilization, and carbonization, to form high quality carbon fibers with the desirable polymorphous morphology, and (iii) the investigation of thermal conversion process under tension for converting polyolefin-based precursor fibers to high tensile strength carbon fibers with specific graphite crystallite size, orientation of basal line, order-disorder ratio, fiber diameter, and reduced structural defect (voids). composites.

08 HYDROGEN↗
DOE OSTI2021

Morphological Transitions of a Photoswitchable Aramid Amphiphile Nanostructure

Self-assembly of small amphiphilic molecules in water can lead to nanostructures of varying geometries with pristine internal molecular organization. Here we introduce a photoswitchable aramid amphiphile (AA), designed to exhibit extensive hydrogen bonding and robust mechanical properties upon self-assembly, while containing a vinylnitrile group for photoinduced cis-trans isomerization. We demonstrate spontaneous self-assembly of the vinylnitrile-containing AA in water to form nanoribbons. Upon UV irradiation, trans-to-cis isomerizations occur concomitantly with a morphological transition from nanoribbons to nanotubes. The nanotube structure persists in water for over six months, stabilized by strong and collective intermolecular interactions. We demonstrate that the nanoribbon-to-nanotube transition is reversible upon heating and that switching between states can be achieved repeatedly. Finally, we use electron microscopy to capture the transition and propose mechanisms for nanoribbon-to-nanotube rearrangement and vice versa. This stability and switchability of photoresponsive AA nanostructures make them viable for a range of future applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

A Top-Down Strategy to Engineer ActiveLayer Morphology for Highly Efficient and Stable All-Polymer Solar Cells

A major challenge hindering the further development of all-polymer solar cells (all-PSCs) employing polymerized small-molecule acceptors is the relatively low fill factor (FF) due to the difficulty in controlling the active-layer morphology. The issues typically arise from oversized phase separation resulting from the thermodynamically unfavorable mixing between two macromolecular species, and disordered molecular orientation/packing of highly anisotropic polymer chains. Herein, a facile top-down controlling strategy to engineer the morphology of all-polymer blends is developed by leveraging the layer-by-layer (LBL) deposition. Optimal intermixing of polymer components can be achieved in the two-step process by tuning the bottom-layer polymer swelling during top-layer deposition. Consequently, both the molecular orientation/packing of the bottom layer and the molecular ordering of the top layer can be optimized with a suitable top-layer processing solvent. A favorable morphology with gradient vertical composition distribution for efficient charge transport and extraction is therefore realized, affording a high all-PSC efficiency of 17.0% with a FF of 76.1%. The derived devices also possess excellent long-term thermal stability and can retain >90% of their initial efficiencies after being annealed at 65 °C for 1300 h. In conclusion, these results validate the distinct advantages of employing an LBL processing protocol to fabricate high-performance all-PSCs.

14 SOLAR ENERGY↗
NASA NTRS1999

Structure and Morphology of Phthalocyanine Films Grown in Electrical Fields by Vapor Deposition

Phthalocyanine is a very stable organic material in the atmosphere and has been used in numerous applications, such as optical switching and optical storage devices. Although this material has already been discovered for several decades and has had extensive studies conducted on it, many properties still need to be better understood, for example, the mechanisms of forming different solid phases and of changing film morphology by external forces. Phthalocyanine has two preferred solid phases (alpha and beta phases) for which the crystal structures, surface morphology and optical properties are different. In order to investigate these phenomena and the relationship among them, phthalocyanine films have been synthesized by vapor deposition on quartz substrates with and without an external electrical field. Some substrates were coated with a very thin gold film for the electrical field. These films have been characterized using x-ray diffraction, scanning electron microscopy, Fourier transfer infrared spectroscopy, and Z-scan technique. The films have excellent chemical and thermal stability. However, the surface of these films grown without the electrical field shows flower-like morphology. When films are deposited under an electrical field (approximately 3000 V/cm), an aligned structure is revealed on the surface. A comparison of the structure, morphology, optical properties, and the growth mechanism for these films with and without an electrical field will be discussed.

Zhu, Shen↗
DOE OSTI2025

Halide perovskite-polymer composite film for bright and stable light-emitting devices

Stability is the primary hindrance for the application of halide perovskite material in light-emitting devices, solar cells, and other devices. In this work, halide perovskite and polymer composite film have been prepared for stable and bright light-emitting devices. Pure-phase Cs4PbBr6 crystals have been synthesized, and their photoluminescence (PL) properties and fluorescence lifetimes have been investigated. The Cs 4 PbBr 6 crystals exhibited high uniformity but underwent rapid photodegradation under light irradiation. To address this issue, we prepared bright light-emitting devices using composite of Cs 4 PbBr 6 crystals and polyethylene oxide (PEO) as the emission layer. The aim was to improve the optical and physical properties of halide perovskites, such as photodegradation and stability. PEO, with its excellent film-forming ability, created a uniform and dense film on the halide perovskite surface, filling microscopic defects and providing a protective barrier. FTIR, morphology, and PL analyses confirmed the protective role of the halide perovskite and polymer composite film. The composite film light-emitting devices demonstrated improved stability and higher PL brightness, with a peak brightness approaching 3 × 10 8 cd/m 2 , which was approximately 75% higher than the pure halide perovskite devices.

Composite film↗
NASA NTRS1995

Experimental investigation of the relationship between impact crater morphology and impacting particle velocity and direction

Interpretation of the wealth of impact data available from the Long Duration Exposure Facility, in terms of the absolute and relative populations of space debris and natural micrometeoroids, requires three dimensional models of the distribution of impact directions, velocities and masses of such particles, as well as understanding of the impact processes. Although the stabilized orbit of LDEF provides limited directional information, it is possible to determine more accurate impact directions from detailed crater morphology. The applicability of this technique has already been demonstrated but the relationship between crater shape and impactor direction and velocity has not been derived in detail. We present the results of impact experiments and simulations: (1) impacts at micron dimensions using the Unit's 2MV Van de Graaff accelerator; (2) impacts at mm dimensions using a Light Gas Gun; and (3) computer simulations using AUTODYN-3D from which an empirical relationship between crater shape and impactor velocity, direction and particle properties we aim to derive. Such a relationship can be applied to any surface exposed to space debris or micrometeoroid particles for which a detailed pointing history is available.

Mackay, N. G.↗
DOE OSTI2021

Universal scaling laws of keyhole stability and porosity in 3D printing of metals

Metal three-dimensional (3D) printing includes a vast number of operation and material parameters with complex dependencies, which significantly complicates process optimization, materials development, and real-time monitoring and control. We leverage ultrahigh-speed synchrotron X-ray imaging and high-fidelity multiphysics modeling to identify simple yet universal scaling laws for keyhole stability and porosity in metal 3D printing. The laws apply broadly and remain accurate for different materials, processing conditions, and printing machines. We define a dimensionless number, the Keyhole number, to predict aspect ratio of a keyhole and the morphological transition from stable at low Keyhole number to chaotic at high Keyhole number. Furthermore, we discover inherent correlation between keyhole stability and porosity formation in metal 3D printing. By reducing the dimensions of the formulation of these challenging problems, the compact scaling laws will aid process optimization and defect elimination during metal 3D printing, and potentially lead to a quantitative predictive framework.

42 ENGINEERING↗
NASA NTRS1999

Directional Solidification of a Binary Alloy into a Cellular Convective Flow: Localized Morphologies

A steady, two dimensional cellular convection modifies the morphological instability of a binary alloy that undergoes directional solidification. When the convection wavelength is far longer than that of the morphological cells, the behavior of the moving front is described by a slow, spatial-temporal dynamics obtained through a multiple-scale analysis. The resulting system has a "parametric-excitation" structure in space, with complex parameters characterizing the interactions between flow, solute diffusion, and rejection. The convection stabilizes two dimensional disturbances oriented with the flow, but destabilizes three dimensional disturbances in general. When the flow is weak, the morphological instability behaves incommensurably to the flow wavelength, but becomes quantized and forced to fit into the flow-box as the flow gets stronger. At large flow magnitudes the instability is localized, confined in narrow envelopes with cells traveling with the flow. In this case the solutions are discrete eigenstates in an unbounded space. Their stability boundary and asymptotics are obtained by the WKB analysis.

Chen, Y.- J.↗
DOE OSTI2024

Direct Observation of Morphological and Chemical Changes during the Oxidation of Model Inorganic Ligand-Capped Particles

Functionalization and volatilization are competing reactions during the oxidation of carbonaceous materials and are important processes in many different areas of science and technology. Here, we present a combined ambient pressure X-ray photoelectron spectroscopy (APXPS) and grazing incidence X-ray scattering (GIXS) investigation of the oxidation of oleic acid ligands surrounding NaYF 4 nanoparticles (NPs) deposited onto SiO x /Si substrates. While APXPS monitors the evolution of the oxidation products, GIXS provides insight into the morphology of the ligands and particles before and after the oxidation. Our investigation shows that the oxidation of the oleic acid ligands proceeds at O 2 partial pressures of below 1 mbar in the presence of X-rays, with the oxidation eventually reaching a steady state in which mainly CH x and –COOH functional groups are observed. The scattering data reveal that the oxidation and volatilization reaction proceeds preferentially on the side of the particle facing the gas phase, leading to the formation of a chemically and morphologically asymmetric ligand layer. This comprehensive picture of the oxidation process could be obtained only by combining the X-ray scattering and APXPS data. The investigation presented here lays the foundation for further studies of the stability of NP layers in the presence of reactive trace gases and ionizing radiation and for other nanoscale systems where chemical and morphological changes happen simultaneously and cannot be understood in isolation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗