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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Upgrading the Performance and Stability of Lithium, Manganese-Rich Layered Oxide Cathodes with Combined-Formic Acid and Spinel Coating Treatment

We report improving sluggish rate performance and cycling stability of Li, Mn-rich cathode materials (LMR) is of great importance for practical implementation. Here, dual surface modification on LMR particles with formic acid washing and spinel coating improves the electrochemical performance. Dilute formic acid can remove the Li2CO3 surface impurities and selectively reduce Ni while significantly increasing specific surface area by ~32 %, unlocking more electrochemically active surfaces. Spinel coating enhances cycle stability by suppressing detrimental side reactions at electrode-electrolyte interfaces at high voltage. Post-annealing temperature was found to significantly affect the cathode performance. Higher temperature favors diffusion of transition metal (TM)/Li ions of the spinel coating from surface to the bulk, removing the coating by possible reconstruction into the layered structure and thus degrading the performance. The spinel coating also appears to increase Co 3+ segregation on the particle surface. Compared to the original material, the optimized sample demonstrates 47 % higher capacity retention at 3C and retains 89 % of initial capacity after 150 cycles at 0.5C. Besides, the specific energy density of 523 Wh kg -1 can be attained after 150 cycles at 0.5C. Moreover, the post-cycling analysis of modified sample verifies a better structural integrity with less particle cracking. Altogether, this study portrays an alternative strategy to overcome the shortcomings of LMR cathode materials.

25 ENERGY STORAGE↗
NASA NTRS1980

Full-coverage film cooling. I - Three-dimensional measurements of turbulence structure. II - Prediction of the recovery-region hydrodynamics

Hydrodynamic measurements of turbulence structure were performed with a triaxial hot wire in the full coverage and the recovery regions following an array of injection holes under isothermal conditions at ambient temperature and pressure for blowing ratios of 0.9 and 0.4. High levels of turbulence kinetic energy (TKE) were determined for low blowing, and low TKE levels were found for the high blowing levels; in the recovery region, the flow can be represented by a model with an outer boundary layer and a 2-dimensional inner boundary layer. Recovery region hydrodynamics can be modelled by considering that a new boundary layer started to grow immediately after the end of blowing; the Prandtl mixing length distributions calculated from the values of mean velocity and turbulent shear stresses were consistent with the presence of a dual boundary layer structure in the recovery region. The program used here contains a one-equation model of turbulence, using turbulence kinetic energy with an algebraic mixing length; this 2-dimensional, finite difference program can predict the mean velocity and turbulence kinetic energy profiles based on initial values, boundary conditions, and a closure condition.

Yavuzkurt, S.↗
DOE OSTI2017

Layered Lepidocrocite Type Structure Isolated by Revisiting the Sol–Gel Chemistry of Anatase TiO 2 : A New Anode Material for Batteries

Searches for new electrode materials for batteries must comply on financial and environmental costs to be useful in practical devices. The sol-gel chemistry has been widely used to design and implemented new concepts for the emergence of advanced materials such as hydride organic-inorganic composites. Here, we show that the simple reaction system including titanium alkoxide and water can be used to stabilize a new class of electrode materials. By investigating the crystallization path of anatase TiO2, an X-ray amorphous intermediate phase has been identified whose local structure probed by the pair distribution function, 1 H solid-state NMR and DFT calculations, consists of a layered-type structure as found in the lepido-crocite. This phase presents the following general formula Ti 2-x ⟂ x O 4-4x (OH) 4x .nH 2 O (x ~ 0.5) where the substitution of oxide by hydroxide anions leads to the formation of titanium vacancies (•) and H 2 O molecules are located in interlayers. Solid-state 1H NMR has enabled to characterize three main hydroxide environments that are Ti⟂-OH, Ti 2 ⟂ 2 -OH and Ti3⟂-OH and layered H 2 O molecules. The electrochemical properties of this phase were further investigated versus lithium and is shown to be very promising with reversible capacities of around 200 mAh.g -1 and an operating voltage of 1.55 V. We further showed that the lithium intercalation proceeds via a solid-solution mechanism. 7Li solid-state NMR and DFT calculations allowed to identify lithium host sites that are located at the titanium vacancies and interlayer space with lithium being solvated by structural water molecules. The easy fabrication, the absence of lithium and easier recycling and the encouraging properties makes this class of materials very attractive for competitive electrodes for batteries. We thus demonstrate that the revisit of an “old” chemistry with advanced characterization tools allows discovering new materials of technological relevance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Wetted-foam target stability for laser-direct-drive inertial confinement fusion

Using highly resolved three-dimensional radiation-hydrodynamic simulations, the effects of wetted-foam (WF) ablators in direct-drive inertial confinement fusion cryogenic implosions on the OMEGA laser were investigated. The performance of these implosions was compared with that of implosions using targets with solid-plastic ablators. Simulations considering WF ablators as a homogeneous material show no mitigation of the effects of laser imprint, where the absence of this mitigation can be attributed to the use of picket pulses. Heterogeneous random-structure WF ablators introduce large short-wavelength perturbations, which are seeded by WF inhomogeneities. These perturbations exceed the perturbations seeded by the imprint and cause an additional reduction in implosion performance when the average pore size in the WF exceeds ~0.2 μm. Foam-seeded perturbations are expected to be less damaging in more stable high-adiabat (⁠ ≳ 5⁠) implosions. Here, the perturbations introduced by the WF ablators can be substantially reduced by using a foam matrix with a layered structure instead of a random one. Further study of the effects of WFs in ignition designs of the MJ laser energy scale is required in the perspective of future inertial fusion energy mass production.

Igumenshchev, I. V. [University of Rochester, NY (↗
DOE OSTI2018

Degradation Mechanisms of High Capacity 18650 Cells Containing Si-Graphite Anode and Nickel-Rich NMC Cathode

Application of advanced anode and cathode materials in commercial lithium-ion batteries is attracting attention due to their high capacity. Silicon (Si)/graphite anodes and nickel (Ni)-rich lithium nickel manganese cobalt oxide with layered structures have been paired in commercial 18650 high energy density cells (~270 Wh/kg). It is crucial to investigate the cell performance and the aging behavior of this commercial cell. In this study, we present commercial cell degradation mechanisms by comparing fresh and aged electrodes, including changes of crystal structure, morphology, elemental composition, and electrochemical properties. The quantitative analysis was done based on dV/dQ incremental capacity analysis of 18650 cells. To determine the amount of cyclable lithium ions (Li + ) and active material loss, the lithiation and delithiation capacity were compared for fresh and aged electrodes in half coin cells. Results showed that even with 5% (by mass) of Si added in the anode, cracks occurred across the anode leading to contact loss and thickening of the solid electrolyte interphase (SEI) layer. Additionally, the average fluorine (F) ratio of the aged anodes was higher compared to that of the fresh anodes. More severely, the F content on the Si aggregations on aged anodes increased to as high as 5 times that of the fresh anode, indicating SEI growth, especially on Si particles. Solid 7 Li nuclear magnetic resonance results showed no detectable Li metal deposition on the aged anode. On the cathode side, cracks on the primary particle interfaces contributed to cathode material loss, contact loss, and impedance rise. Furthermore, Li + loss into the thickened SEI layer, particle cracking, and impedance rise are the main reasons behind cell degradation.

25 ENERGY STORAGE↗
DOE OSTI2022

Fabrication of Polymer Membrane-Suspended Microstructures on Printed Circuit Boards

When microelectromechanical systems are manufactured in high densities, the necessary routing layer structures can become complex and thus expensive if executed in silicon technology. If, additionally, the microstructures are also to be fabricated suspended on membranes, complex thinning processes become necessary to form these often rather fragile membranes. Here, a novel fabrication concept is demonstrated that allows for the fabrication of membrane-suspended microstructures using standard microfabrication techniques directly integrated with printed circuit boards (PCB) by laminating polyimide (PI) films over cavities in the PCB. This results in cost-effective routing layer fabrication and direct compatibility with common electronic component standards such as SMT (surface-mount technology) and THT (through-hole technology). To illustrate the capabilities of the fabrication process, we fabricated an array of membrane suspended microheaters. Individual platinum microheater elements are suspended on PI membranes that are 25 μm thick and 500 μm in diameter. The fabricated PCB carries a 10x10 array of suspended microheaters on an area of 26,mm x 26,mm. Here, the characterization of the microheater array shows that a yield of 86% functional microheaters was achieved. An individual microheater shows an almost linear heating characteristic at least up to 200°C demonstrating the viability of the technique for creating functional membrane-suspended microstructures on a PCB. [2021-0226]

47 OTHER INSTRUMENTATION↗
DOE OSTI2017

Manufacturing Process for OLED Integrated Substrate

The primary objective of this project is to demonstrate manufacturing processes for technologies that will enable commercialization of a large-area and low-cost “integrated substrate” product for rigid OLED SSL lighting. The integrated substrate product will consist of a low cost, float glass substrate combined with a transparent conductive anode film layer, and light out-coupling (internal and external extraction layers) structures. In combination, these design elements will enable an integrated substrate meeting or exceeding 2015 performance targets for cost ($60/m2), extraction efficiency (50%) and sheet resistance (<10 ohm/sq).

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Layer-dependent spin-resolved electronic structure of ferromagnetic triple-layered ruthenate Sr4Ru3O10

High-resolution angle- and spin-resolved photoemission spectroscopy (ARPES) of the triple-layered ruthenate Sr4Ru3O10 reveals features of the electronic structure that extend our understanding of the layered strontium ruthenates. The spectra near the Fermi energy are very different from the nonmagnetic analogues Sr2RuO4 and Sr3Ru2O7 with distinct Fermi surfaces for wide electronlike minority spin bands around the zone center and narrow holelike majority spin Fermi surface contours around the zone corners. The most dramatic results are two narrow spectral peaks ∼30 meV below the Fermi level, a spin-minority holelike band at the Brillouin zone center, and a spin-majority saddle-band van Hove singularity at the zone edge, which exhibits almost 100% spin polarization at low temperature, and a strong temperature dependent coherence-incoherence crossover attributed to Hund metal correlations. Quantitative comparison of the ARPES to spin-polarized density functional theory (DFT) calculations identify the specific antibonding and nonbonding orbital origins of the narrow bands, with a prediction of different spatial localization in the central and outer layers. This is shown to be consistent with experimental ARPES multizone matrix element intensity variations, and implicates outer-layer-specific control of the in-plane metamagnetism. The renormalization of the bands relative to the mean-field DFT, the demonstration of spin-polarized oxygen bands, and of spin-minority and spin-majority band-crossing hybridization provide a more complete picture of the magnetism which displays aspects of both delocalized and local moment behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Oxygen Release Induced Chemomechanical Breakdown of Layered Cathode Materials

Chemical and mechanical properties interplay on the nanometric scale and collectively govern the functionalities of battery materials. Understanding the relationship between the two can inform the design of battery materials with optimal chemomechanical properties for long-life lithium batteries. Herein, we report a mechanism of nanoscale mechanical breakdown in layered oxide cathode materials, originating from oxygen release at high states of charge under thermal abuse conditions. Here, we observe that the mechanical breakdown of charged Li 1-x Ni 0.4 Mn 0.4 Co 0.2 O 2 materials proceeds via a two-step pathway involving intergranular and intragranular crack formation. Owing to the oxygen release, sporadic phase transformations from the layered structure to the spinel and/or rocksalt structures introduce local stress, which initiates microcracks along grain boundaries and ultimately leads to the detachment of primary particles; i.e., intergranular crack formation. Furthermore, intragranular cracks (pores and exfoliations) form, likely due to the accumulation of oxygen vacancies and continuous phase transformations at the surfaces of primary particles. Finally, finite element modeling confirms our experimental observation that the crack formation is attributable to formation of oxygen vacancies, oxygen release, and phase transformations. This study is designed to directly observe the chemomechanical behavior of layered oxide cathode materials and provides a chemical basis for strengthening primary and secondary particles by stabilizing the oxygen anions in the lattice.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Numerical simulation of the divergence and optical confinement factor of a semiconductor laser with an asymmetric periodic multilayer AlGaInAs/InP waveguide

The divergence and optical confinement factor of a semiconductor laser with an asymmetric periodic (multilayer) waveguide are numerically simulated. The reasons for the choice of the given heterostructure design are explained, and the consequences of choosing other layer structures are considered. It is shown how to choose the active waveguide thickness, the active region position on the waveguide, and the multilayer waveguide grating period. (lasers)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Facile synthesis of fusiform layered oxides assisted by microwave as cathode material for lithium-ion batteries

Graphical abstract: Fusiform layered oxides synthesized by microwave solvothermal reaction with excellent electrochemical property as cathode material for lithium-ion batteries. - Highlights: • LiMn{sub 0.25}Ni{sub 0.5}Co{sub 0.25}O{sub 2} is obtained by microwave solvothermal reaction. • Material synthesized at 800 °C exhibits fusiform hierarchical morphology. • High initial discharge capacity of 183 mAh g{sup −1} is reached at 0.1C. • 154 mAh g{sup −1} is remained with a capacity retention of 84.2% after 100 cycles. • Excellent rate capability is also obtained. - Abstract: A facile microwave solvothermal reaction is performed to synthesize novel LiMn{sub 0.25}Ni{sub 0.5}Co{sub 0.25}O{sub 2} ternary layered oxide with 1 D fusiform morphology. Scanning electron microscopy (SEM) images show that material synthesized at 800 °C well keeps the fusiform morphology of the precursor with a particle size of 100–300 nm. All the three elements are perfectly dispersed and a well-formed layered structure is obtained. Thus, good electrochemical performances with high initial discharge capacity of 183 mAh g{sup −1} is reached. Furthermore, high discharge capacity of 154 mAh g{sup −1} is remained with a capacity retention of 84.2% after 100 cycles at 20 mA g{sup −1}. Excellent rate capability is also obtained with high discharge capacity of 99 mAh g{sup −1} at 2000 mA g{sup −1}. It seems such facile microwave solvothermal method is one of the most promising candidates for preparing ternary layered oxides with excellent electrochemical properties as cathode material for lithium ion batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Novel penta-graphene nanotubes: strain-induced structural and semiconductor–metal transitions

Research into novel one-dimensional (1D) materials and associated structural transitions is of significant scientific interest. It is widely accepted that a 1D system with a short-range interaction cannot have 1D phase transition at finite temperature. In this paper, we propose a series of new stable carbon nanotubes by rolling up penta-graphene sheets, which exhibit fascinating well-defined 1D phase transitions triggered by axial strain. Our first-principles calculations show that such penta-graphene nanotubes (PGNTs) are dynamically stable by phonon calculations, but transform from a tri-layer structure to a highly defective single-walled nanotube at low temperature in molecular dynamics simulations. We show that moderate compressive strains can drive structural transitions of (4,4), (5,5), and (6,6) PGNTs, during which the distances of neighboring carbon dimers in the inner shell have a sudden drop, corresponding to dimer–dimer nonbonding to bonding transitions. After such transition, the tubes become much more thermally stable and undergo semiconductor–metal transitions under increasing strain. The band gaps of PGNTs are not sensitive to chirality whereas they can be tuned effectively from visible to short-wavelength infrared by appropriate strain, making them appealing materials for flexible nano-optoelectronics. In conclusion, these findings provide useful insight into unusual phase transitions in low-dimensional systems.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Reflexivity and Correlation of Magnetic States of Nanostructures in the Nb(70 nm)/Ni{sub 0.65}Cu{sub 0.35}(6.5 nm)/Si Ferromagnet–Superconductor Heterostructure

We have studied the Nb(70 nm)/Ni{sub 0.65}Cu{sub 0.35}(6.5 nm)/Si layered structure in the temperature range T = 1.5–10 K using polarized neutron reflectometry. The correlation of the states of magnetic structures is observed at temperature T = 9 K, which is slightly higher than the superconducting transition temperature T{sub c} = 8.5 K of the structure. At temperature T = 4 K, which is lower than T{sub c}, the effect of reflexivity of magnetic states existing at T = 9 K was observed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

The Quest for High(er) T c in BaBiO 3 -Based Heterostructures

Almost all known superconductors with high T c have layered structure and are quasi two-dimensional (2D) electronically. Among those that are not, hole-doped BaBiO 3 has the highest T c (and also the highest among all oxides other than cuprates). Coincidentally, Bi is a valence-skipping element and a natural candidate for a negative-U center, with the potential of enhancing superconductivity, as often pointed out by Ted Geballe. With this motivation, we have been trying to synthesize quasi-2D embodiments of BaBiO 3 . The technique we use is atomic-layer-by-layer molecular beam epitaxy (ALL-MBE), which allows for ‘digital’ synthesis of atomically precise heterostructures and superlattices. We have succeeded in synthesizing some novel, artificial, metastable, layered compounds such as Ba 3 Bi 2 LaO 9 . So far, neither has shown superconductivity, but we will persist in trying.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Divergent Structural Chemistry of Uranyl Borates Obtained from Solid State and Hydrothermal Conditions

In this study, a series of novel uranyl borates, K 4 Sr 4 [(UO 2 ) 13 (B 2 O 5 ) 2 (BO 3 ) 2 O 12 ], A 6 [(UO 2 ) 12 (BO 3 ) 8 O 3 ](H 2 O) 6 (A = Rb and Cs), and Rb 3 [(UO 2 ) 3 (BO 3 ) 2 O(OH)](H 2 O), were synthesized using conventional conditions. Among them, K 4 Sr 4 [(UO 2 ) 13 (B 2 O 5 ) 2 (BO 3 ) 2 O 12 ] and A 6 [(UO 2 ) 12 (BO 3 ) 8 O 3 ](H 2 O) 6 were obtained through a high-temperature solid-state reaction method, whereas Rb 3 [(UO 2 ) 3 (BO 3 ) 2 O(OH)](H 2 O) was synthesized via a hydrothermal reaction. All compounds adopt novel two-dimensional (2D) layered structures in which basic building units (BBUs) consist of corner- or edge-sharing UO x ( x = 6, 7 and 8) polyhedra linked with planar BO 3 triangles or B 2 O 5 dimers. K 4 Sr 4 [(UO 2 ) 13 (B 2 O 5 ) 2 (BO 3 ) 2 O 12 ] is the first mixed alkali–alkaline earth metal uranyl borate. This compound has the most complex 2D anion topology observed thus far in 2D uranyl borates. The fundamental building block (FBB) in this structure, [(UO 2 ) 13 (B 2 O 5 ) 2 (BO 3 ) 2 O 12 ] 12– , consists of 3 UO 8 hexagonal bipyramids and 10 UO 7 pentagonal bipyramids connected with 2 BO 3 triangles and 2 B 2 O 5 dimers. The FBB of Rb 6 [(UO 2 ) 12 (BO 3 ) 8 O 3 ](H 2 O) 6 is [(UO 2 ) 6 (BO 3 ) 4 O 3 ] 6– , comprised of five edge-sharing UO 7 pentagonal bipyramids, one UO 6 tetragonal bipyramid, and four BO 3 triangles. The simplest FBB, [(UO 2 ) 3 (BO 3 ) 2 O 2 ] 4– , occurs in Rb 3 [(UO 2 ) 3 (BO 3 ) 2 O(OH)](H 2 O), where three UO 7 pentagonal bipyramids are linked with two BO 3 triangles via edge sharing. The aforementioned FBBs are further polymerized into the corresponding infinite uranyl borates layers. Finally, the synthetic methods, novel topologies, thermal stability, and spectroscopic properties of these compounds are reported herein.

36 MATERIALS SCIENCE↗
NASA NTRS1986

Thermal structure of the Venus atmosphere in the middle cloud layer

Thermal structure measurements obtained by the two VEGA balloons show the Venus middle cloud layer to be generally adiabatic. Temperatures measured by the two balloons at locations roughly symmetric about the equator differed by about 6.5 kelvins at a given pressure. The VEGA-2 temperatures were about 2.5 kelvins cooler and those of VEGA-1 about 4 kelvins warmer than temperatures measured by the Pioneer Venus Large Probe at these levels. Data taken by the VEGA-2 lander as it passed through the middle cloud agreed with those of the VEGA-2 balloon. Study of individual frames of the balloon data suggests the presence of multiple discrete air masses that are internally adiabatic but lie on slightly different adiabats. These adiabats, for a given balloon, can differ in temperature by as much as 1 kelvin at a given pressure.

Linkin, V. M.↗
DOE OSTI2021

On the Development of Order and Interfaces during the Growth of Ultrathin La 2 CuO 4 Films by Molecular Beam Epitaxy

While the atomic structure of interfaces in complex oxide heterostructures created by epitaxial growth has been investigated extensively, few studies have been conducted on how interfaces form and restructure at the initial stage of film growth. The dynamic aspects of the growth behavior can strongly influence the final interfacial atomic structure, which may lead to the emergence of interface-specific properties, such as the rise of interfacial superconductivity between certain Ruddlesden-Popper oxide materials. In this report, the structural development of La2CuO 4 thin films grown by molecular beam epitaxy on a LaSrAlO 4 substrate is investigated by X-ray diffraction measurements with rapid scans over a volume of reciprocal space. This method provides far more detailed information on interface formation than traditional fixed-point measurements. The results show that the atomic structure of the interface becomes fully established after just a single unit cell of growth. Interestingly, restructuring continues to occur within the topmost half to one unit cell of the film during the deposition process. However, diffraction intensity oscillations from both reflection high-energy electron and X-ray measurements stabilize only after the growth of two unit cells, indicating that the growth front morphology continues to evolve until the start of the third unit cell. This multimodal investigation provides insights into the atomic processes taking place during layered oxide interface formation, including the dynamical rearrangement of LaO and CuO 2 layers. Such information is not only relevant to the engineering and optimization of functional layer structures but can also be critical for ultrathin films.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Pressure-induced polymerization of acetylene: Structure-directed stereoselectivity and a possible route to graphane

Geometric isomerism in polyacetylene is a basic concept in chemistry textbooks. Polymerization to cis-isomer is kinetically preferred at low temperature, not only in the classic catalytic reaction in solution but also, unexpectedly, in the crystalline phase when it is driven by external pressure without a catalyst. Until now, no perfect reaction route has been proposed for this pressure-induced polymerization. Using in situ neutron diffraction and meta-dynamic simulation, we discovered that under high pressure, acetylene molecules react along a specific crystallographic direction that is perpendicular to those previously proposed. Moreover, following this route produces a pure cis-isomer and more surprisingly, predicts that graphane is the final product. Experimentally, polycyclic polymers with a layered structure were identified in the recovered product by solid-state nuclear magnetic resonance and neutron pair distribution functions, which indicates the possibility of synthesizing graphane under high pressure.

36 MATERIALS SCIENCE↗