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At least 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Surface Functionalized Barium Titanate Nanoparticles: A Combined Experimental and Computational Study

Barium titanate (BTO) nanoparticles show great potential for use in electrostatic capacitors with high energy density. This includes both polymer composite and sintered capacitors. However, questions about the nanoparticles' size distribution, amount of agglomeration, and surface ligand effect on performance properties remain. Reducing particle agglomeration is a crucial step to understanding the properties of nanoscale particles, as agglomeration has significant effects on the composite dielectric constant. BTO surface functionalization using phosphonic acids is known reduce BTO nanoparticle agglomeration. We explore solution synthesized 10 nm BTO particles with tert-butylphosphonic acid ligands. Recent methods to quantifying agglomeration using an epoxy matrix before imaging shows that tert-butylphosphonic acid ligands reduce BTO agglomeration by 33%. Thermometric, spectroscopic, and computational methods provide confirmation of ligand binding and provide evidence of multiple ligand binding modes on the BTO particle surface.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Status of reusable surface insulation thermal protection system technology programs

The development of three low-density rigidized insulation materials for the shuttle TPS application is reported. These materials consist of one high purity silica system and two systems based on mullite, an aluminum silicate. Both systems consist of fibers joined together with appropriate binders to obtain a rigidized insulation composite. Both material systems require the application of a glassy coating to provide a wear resistant, high emittance surface and to prevent the absorption of water by the fiber matrix. The technology program has addressed the development of water impervious coatings, methods of assembling the materials in design concepts while minimizing the thermal stress in the insulation, achieving compatibility between the RSI material and the structural system, and test evaluations to demonstrate the feasibility of the surface insulation concept.

Greenshields, D. H.↗
NASA NTRS2015

A Fully Nonmetallic Gas Turbine Engine Enabled by Additive Manufacturing of Ceramic Composites: Additive Manufacturing and Characterization of Ceramic Composites - Part III

This publication is the third part of a three part report of the project entitled "A Fully Nonmetallic Gas Turbine Engine Enabled by Additive Manufacturing" funded by NASA Aeronautics Research Institute (NARI). The objective of this project was to conduct additive manufacturing to produce ceramic matrix composite materials and aircraft engine components by the binder jet process. Different SiC powders with median sizes ranging from 9.3 to 53.0 microns were investigated solely and in powder blends in order to maximize powder packing. Various infiltration approaches were investigated to include polycarbosilane (SMP-10), phenolic, and liquid silicon. Single infiltrations of SMP-10 and phenolic only slightly filled in the interior. When the SMP-10 was loaded with sub-micron sized SiC powders, the infiltrant gave a much better result of filling in the interior. Silicon carbide fibers were added to the powder bed to make ceramic matrix composite materials. Microscopy showed that the fibers were well distributed with no preferred orientation on the horizontal plane and fibers in the vertical plane were at angles as much as 45deg. Secondary infiltration steps were necessary to further densify the material. Two to three extra infiltration steps of SMP-10 increased the density by 0.20 to 0.55 g/cc. However, the highest densities achieved were 2.10 to 2.15 g/cc. Mechanical tests consisting of 4 point bend tests were conducted. Samples from the two CMC panels had higher strengths and strains to failure than the samples from the two nonfiber reinforced panels. The highest strengths were from Set N with 65 vol% fiber loading which had an average strength of 66 MPa. Analysis of the fracture surfaces did not reveal pullout of the reinforcing fibers. Blunt fiber failure suggested that there was not composite behavior. The binder jet additive manufacturing method was used to also demonstrate the fabrication of turbine engine vane components of two different designs and sizes. The binder jet method has benefits over the conventional manufacturing of CMCs in that prototype and production parts can be fabricated quickly and economically with no tooling and extensive hand layup.

Additive Manufacturing↗
DOE OSTI2015

Bio-inspired Design of Electrocatalysts for Oxalate Oxidation: a Combined Experimental and Computational Study of Mn–N–C Catalysts

We report a novel non-platinum group metal (non-PGM) catalyst derived from Mn and amino- antipyrine (MnAAPyr) that shows electrochemical activity towards the oxidation of oxalic acid comparable to Pt with an onset potential for oxalate oxidation measured to be 0.714 * 0.002 V vs. SHE at pH = 4. The material has been synthesized using a templating Sacrificial Support Method with manganese nitrate and 4-aminoantipyrine as precursors. This catalyst is a nano-structured material in which Mn is atomically dispersed on a nitrogendoped graphene matrix. XPS studies reveal high abundance of pyridinic, Mn–Nx, and pyrrolic nitrogen pointing towards the conclusion that pyridinic nitrogen atoms coordinated to manganese constitute the active centers. Thus, the main features of the MnAAPyr catalyst are it exhibits similarity to the active sites of naturally occurring enzymes that are capable of efficient and selective oxidation of oxalic acid. Density functional theory in plane wave formalism with Perdew, Burke and Ernzerhof functional was further used to study the stability and activity of different one-metal active centers that could exist in the catalyst. The results show that the stability of the Mn–Nx sites changes in the following order: MnN4 4 MnN3C 4 MnN2C2 4 MnN3. Based on the overpotentials of 0.64 V and 0.71 V vs. SHE, calculated using the free energy diagrams for the oxalate oxidation mechanism, we could conclude that the MnN3C and MnN2C2 sites are most probable Mn–Nx sites responsible for the reported catalytic activity of the new catalyst.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2023

Effect of off-diagonal elements in the Wannier Hamiltonian on DFT + DMFT for low-symmetry materials: Study of Li 2 MnO 3

Here, we study the effect of the off-diagonal elements of the Wannier Hamiltonian on the electronic structure of the low-symmetry material Li 2 MnO 3 ( C2/m ), using dynamical mean field theory calculations with a continuous-time quantum Monte Carlo impurity solver. The presence of significant off-diagonal elements leads to a pronounced suppression of the energy gap. The off-diagonal elements are largest when the Wannier projection is used based on the global coordinate, and they remain substantial even with the projection using the local coordinate close to the direction of Mn-O bonds. We show that the energy gap is enhanced by the diagonalization of the Mn d block in the full p-d Hamiltonian with the application of a unitary rotation matrix. Additionally, the inclusion of small double counting energy is crucial for achieving the experimental gap by reducing p-d hybridization. Furthermore, we establish the efficiency of a low-energy (d-only basis) model for studying the electronic structure of Li 2 MnO 3 , as the Wannier basis represents a hybridized state of Mn d and O p orbitals. These findings suggest an appropriate approach for investigating low-symmetry materials using the density functional theory plus dynamical mean field theory (DFT + DMFT) method. We also find that the antiferromagnetic ground state $\Gamma$ 2u is stable with U ≤ 2 eV within density functional theory+$U$ calculations, which is much smaller than the widely used U = 5 eV.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Structural response reconstruction using a system-equivalent singular vector basis

Here, this paper develops a novel method for reconstructing the full-field response of structural dynamic systems using sparse measurements. The singular value decomposition is applied to a frequency response matrix relating the structural response to physical loads, base motion, or modal loads. The left singular vectors form a non-physical reduced basis that can be used for response reconstruction with far fewer sensors than existing methods. The contributions of the singular vectors to measured response are termed singular-vector loads (SVLs) and are used in a regularized Bayesian framework to generate full-field response estimates and confidence intervals. The reconstruction framework is applicable to the estimation of single data records and power spectral densities from multiple records. Reconstruction is successfully performed in configurations where the number of SVLs to identify is less than, equal to, and greater than the number of sensors used for reconstruction. In a simulation featuring a seismically excited shear structure, SVL reconstruction significantly outperforms modal FRF-based reconstruction and successfully estimates full-field responses with as few as two uniaxial accelerometers. SVL reconstruction is further verified in a simulation featuring an acoustically excited cylinder. Finally, response reconstruction and uncertainty quantification are performed on an experimental structure with three shaker inputs and 27 triaxial accelerometer outputs.

42 ENGINEERING↗
DOE OSTI2020

Thermal effects on the electronic properties of sodium electride under high pressures

Sodium is a simple metal at ambient conditions, while it transits to an electride phase at pressures above ~160 GPa along the room temperature isotherm. Here we explore the thermal effects on the electronic properties of the $hP4$ phase of sodium along the $ρ$ = 5.872 g/cm 3 isochore. We quantitatively classify this phase as an insulator based on the criterion of nearsightedness of the one-particle density matrix. Ab initio calculations suggest that the band gap of this insulator decreases with increasing temperature along the isochore, primarily because of ionic distortions; culminating in an insulator-to-metal transition upon melting at $T_m \approx 2100$ $\hbox{K}$. This transition is accompanied by residual electronic localization (in d orbitals) in the form of dynamic electron bubbles and a change in hybridization form $p–d$ to $s–p$ upon melting. This transition is explored by tracking the electronic and electro-optical properties along the isochore under consideration.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Carbon nanotubes-molybdenum disulfide composite for enhanced hydrogen evolution reaction

We report molybdenum disulfide, supported by a carbon nanotube matrix fabricated through the hydrothermal method, is found to be an alternative catalyst for enhanced hydrogen evolution reactions. The improved performance of carbon nanotube and molybdenum disulfide (CNT-MoS 2 ) composites is attributed to the synergic effects of CNT and MoS 2 that provide a good conducting network as well as a large surface area, increasing catalytic activity for the hydrogen evolution reaction. The synthesized CNT-MoS 2 composite provides a low overpotential (-0.14 V), much lower than MoS 2 itself (-0.29 V), at a current density of 10 mA cm -2 . The CNT-MoS2 composite shows lower resistance (24 Ω) compared to the MoS 2 precursor (1000 Ω) at a frequency of 3000 Hz, demonstrating an improved composite conductivity. The CNT-MoS 2 composite also exhibits high stability and excellent durability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

Torque equilibrium attitudes for the Space Station

All spacecraft orbiting in a low earth orbit (LEO) experience external torques due to environmental effects. Examples of these torques include those induced by aerodynamic, gravity-gradient, and solar forces. It is the gravity-gradient and aerodynamic torques that produce the greatest disturbances to the attitude of a spacecraft in LEO, and large asymmetric spacecraft, such as the space station, are affected to a greater degree because the magnitude of the torques will, in general, be larger in proportion to the moments of inertia. If left unchecked, these torques would cause the attitude of the space station to oscillate in a complex manner and the resulting motion would destroy the micro-gravity environment as well as prohibit the orbiter from docking. The application of control torques will maintain the proper attitude, but the controllers have limited momentum capacity. When any controller reaches its limit, propellant must then be used while the device is reset to a zero or negatively-biased momentum state. Consequently, the rate at which momentum is accumulated is a significant factor in the amount of propellant used and the frequency of resupply necessary to operate the station. A torque profile in which the area curve for a positive torque is not equal to the area under the curve for a negative torque is 'biased,' and the consequent momentum build-up about that axis is defined as secular momentum because it continues to grow with time. Conversely, when the areas are equal, the momentum is cyclic and bounded. A Torque Equilibrium Attitude (TEA) is thus defined as an attitude at which the external torques 'balance' each other as much as possible, and which will result in lower momentum growth in the controllers. Ideally, the positive and negative external moments experienced by a spacecraft at the TEA would exactly cancel each other out and small cyclic control torques would be required only for precise attitude control. Over time, the only momentum build-up in the controllers would be due to electro-mechanical losses within the device. However, the atmospheric torques are proportional to the density of the atmosphere and the density varies with the orbital position, time of day, time of year, and the solar cycle. In addition, there are unmodeled disturbances and uncertainties in the mass and inertias. Therefore, there is no constant attitude that will completely balance the environmental torques and the dynamic TEA cannot be solved in closed form. The objective of this research was to determine a method to calculate a dynamic TEA such that the rate of momentum build-up in the controllers would be minimized and to implement this method in the MATRIX(x) simulation software by Integrated Systems, Inc.

Thompson, Roger C.↗
NASA NTRS2018

Aerospace Ceramic Materials: Thermal, Environmental Barrier Coatings and SiC/SiC Ceramic Matrix Composites for Turbine Engine Applications

Ceramic materials play increasingly important roles in aerospace applications because ceramics have unique properties, including high temperature capability, high stiffness and strengths, excellent oxidation and corrosion resistance. Ceramic materials also generally have lower densities as compared to metallic materials, making them excellent candidates for light-weight hot-section components of aircraft turbine engines, rocket exhaust nozzles, and thermal protection systems for space vehicles when they are being used for high-temperature and ultra-high temperature ceramics applications. Ceramic matrix composites (CMCs), including non-oxide and oxide CMCs, are also recently being incorporated in gas turbine engines for high pressure and high temperature section components and exhaust nozzles. However, the complexity and variability of aerospace ceramic processing methods, compositions and microstructures, the relatively low fracture toughness of the ceramic materials, still remain the challenging factors for ceramic component design, validation, life prediction, and thus broader applications. This ceramic material section paper presents an overview of aerospace ceramic materials and their characteristics. A particular emphasis has been placed on high technology level (TRL) enabling ceramic systems, that is, turbine engine thermal and environmental barrier coating systems and non-oxide type SiC/SiC CMCs. The current status and future trend of thermal and environmental barrier coatings and SiC/SiC CMC development and applications are described.

Thermal Barrier Coatings↗
DOE OSTI2019

A 3D Lithiophilic Mo 2 N–Modified Carbon Nanofiber Architecture for Dendrite–Free Lithium–Metal Anodes in a Full Cell

The pursuit for high-energy-density batteries has inspired the resurgence of metallic lithium (Li) as a promising anode, yet its practical viability is restricted by the uncontrollable Li dendrite growth and huge volume changes during repeated cycling. Herein, a new 3D framework configured with Mo 2 N-mofidied carbon nanofiber (CNF) architecture is established as a Li host via a facile fabrication method. The lithiophilic Mo 2 N acts as a homogeneously pre-planted seed with ultralow Li nucleation overpotential, thus spatially guiding a uniform Li nucleation and deposition in the matrix. The conductive CNF skeleton effectively homogenizes the current distribution and Li-ion flux, further suppressing Li-dendrite formation. As a result, the 3D hybrid Mo 2 N@CNF structure facilitates a dendrite-free morphology with greatly alleviated volume expansion, delivering a significantly improved Coulombic efficiency of ≈99.2% over 150 cycles at 4 mA cm –2 . Symmetric cells with Mo 2 N@CNF substrates stably operate over 1500 h at 6 mA cm –2 for 6 mA h cm –2 . Furthermore, full cells paired with LiNi 0.8 Co 0.1 Mn 0.1 O 2 (NMC811) cathodes in conventional carbonate electrolytes achieve a remarkable capacity retention of 90% over 150 cycles. Finally, this work sheds new light on the facile design of 3D lithiophilic hosts for dendrite-free lithium-metal anodes.

25 ENERGY STORAGE↗
DOE OSTI2018

Metal–Organic Framework-Derived CoWP@C Composite Nanowire Electrocatalyst for Efficient Water Splitting

Practical application of electrochemical water splitting demands durable, efficient, and non-noble metal catalysts for both hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). Herein, we report a new hydrogen evolution nanowire electrocatalyst, consisting of S-doped CoWP nanoparticles embedded in S- and N-doped carbon matrix (S-CoWP@(S,N)-C), which is in situ transformed from Hofmann-type (Co, W)-based metal–organic framework (MOF) nanowires. Because of S and N doping to the carbon matrix and the S doping to CoWP nanoparticles, the obtained S-CoWP@(S,N)-C catalyst reaches a current density of -10 mA cm –2 at -35 and -67 mV (vs RHE) in acidic and alkaline electrolytes, respectively. Powered by a lead halide perovskite solar cell, an unassisted two-electrode solar water-splitting device using MOF-derived S-CoWP@(S,N)-C HER electrocatalysts and S-CoW@(S,N)-C OER electrocatalysts displays a solar-to-hydrogen conversion efficiency of 10.98%. Our method is highly applicable for developing robust electrocatalysts toward efficient and low-cost solar-driven water splitting.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Revealing the Effects of Electrode Crystallographic Orientation on Battery Electrochemistry via the Anisotropic Lithiation and Sodiation of ReS 2

Practical application of electrochemical water splitting demands durable, efficient, and non-noble metal catalysts for both hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). Herein, we report a new hydrogen evolution nanowire electrocatalyst, consisting of S-doped CoWP nanoparticles embedded in S- and N-doped carbon matrix (S-CoWP@(S,N)-C), which is in situ transformed from Hofmann-type (Co, W)-based metal–organic framework (MOF) nanowires. Because of S and N doping to the carbon matrix and the S doping to CoWP nanoparticles, the obtained S-CoWP@(S,N)-C catalyst reaches a current density of -10 mA cm –2 at -35 and -67 mV (vs RHE) in acidic and alkaline electrolytes, respectively. Powered by a lead halide perovskite solar cell, an unassisted two-electrode solar water-splitting device using MOF-derived S-CoWP@(S,N)-C HER electrocatalysts and S-CoW@(S,N)-C OER electrocatalysts displays a solar-to-hydrogen conversion efficiency of 10.98%. Our method is highly applicable for developing robust electrocatalysts toward efficient and low-cost solar-driven water splitting.

25 ENERGY STORAGE↗
NASA NTRS1995

Analysis of the progressive failure of brittle matrix composites

This report investigates two of the most common modes of localized failures, namely, periodic fiber-bridged matrix cracks and transverse matrix cracks. A modification of Daniels' bundle theory is combined with Weibull's weakest link theory to model the statistical distribution of the periodic matrix cracking strength for an individual layer. Results of the model predictions are compared with experimental data from the open literature. Extensions to the model are made to account for possible imperfections within the layer (i.e., nonuniform fiber lengths, irregular crack spacing, and degraded in-situ fiber properties), and the results of these studies are presented. A generalized shear-lag analysis is derived which is capable of modeling the development of transverse matrix cracks in material systems having a general multilayer configuration and under states of full in-plane load. A method for computing the effective elastic properties for the damaged layer at the global level is detailed based upon the solution for the effects of the damage at the local level. This methodology is general in nature and is therefore also applicable to (0(sub m)/90(sub n))(sub s) systems. The characteristic stress-strain response for more general cases is shown to be qualitatively correct (experimental data is not available for a quantitative evaluation), and the damage evolution is recorded in terms of the matrix crack density as a function of the applied strain. Probabilistic effects are introduced to account for the statistical nature of the material strengths, thus allowing cumulative distribution curves for the probability of failure to be generated for each of the example laminates. Additionally, Oh and Finney's classic work on fracture location in brittle materials is extended and combined with the shear-lag analysis. The result is an analytical form for predicting the probability density function for the location of the next transverse crack occurrence within a crack bounded region. The results of this study verified qualitatively the validity of assuming a uniform crack spacing (as was done in the shear-lag model).

Thomas, David J.↗
NASA NTRS2003

Microstructural and Defect Characterization in Ceramic Composites Using an Ultrasonic Guided Wave Scan System

In this study, an ultrasonic guided wave scan system was used to characterize various microstructural and flaw conditions in two types of ceramic matrix composites, SiC/SiC and C/SiC. Rather than attempting to isolate specific lamb wave modes to use for characterization (as is desired for many types of guided wave inspection problems), the guided wave scan system utilizes the total (multi-mode) ultrasonic response in its inspection analysis. Several time and frequency-domain parameters are calculated from the ultrasonic guided wave signal at each scan location to form images. Microstructural and defect conditions examined include delamination, density variation, cracking, and pre/ post-infiltration. Results are compared with thermographic imaging methods. Although the guided wave technique is commonly used so scanning can be eliminated, applying the technique in the scanning mode allows a more precise characterization of defect conditions.

Roth, D. J.↗
DOE OSTI2015

Molecular dynamics insight to phase transition in n-alkanes with carbon nanofillers

The present work aims to investigate the phase transition, dispersion and diffusion behavior of nanocomposites of carbon nanotube (CNT) and straight chain alkanes. These materials are potential candidates for organic phase change materials(PCMs) and have attracted flurry of research recently. Accurate experimental evaluation of the mass, thermal and transport properties of such composites is both difficult as well as economically taxing. Additionally it is crucial to understand the factors that results in modification or enhancement of their characteristic at atomic or molecular level. Classical molecular dynamics approach has been extended to elucidate the same. Bulk atomistic models have been generated and subjected to rigorous multistage equilibration. To reaffirm the approach, both canonical and constant-temperature, constant- pressure ensembles were employed to simulate the models under consideration. Explicit determination of kinetic, potential, non-bond and total energy assisted in understanding the enhanced thermal and transport property of the nanocomposites from molecular point of view. Crucial parameters including mean square displacement and simulated self diffusion coefficient precisely define the balance of the thermodynamic and hydrodynamic interactions. Radial distribution function also reflected the density variation, strength and mobility of the nanocomposites. It is expected that CNT functionalization could improve the dispersion within n-alkane matrix. This would further ameliorate the mass and thermal properties of the composite. Additionally, the determined density was in good agreement with experimental data. Thus, molecular dynamics can be utilized as a high throughput technique for theoretical investigation of nanocomposites PCMs.

36 MATERIALS SCIENCE↗
NASA NTRS1973

Fission track astrology of three Apollo 14 gas-rich breccias

The three Apollo 14 breccias 14301, 14313, and 14318 all show fission xenon due to the decay of Pu-244. To investigate possible in situ production of the fission gas, an analysis was made of the U-distribution in these three breccias. The major amount of the U lies in glass clasts and in matrix material and no more than 25% occurs in distinct high-U minerals. The U-distribution of each breccia is discussed in detail. Whitlockite grains in breccias 14301 and 14318 found with the U-mapping were etched and analyzed for fission tracks. The excess track densities are much smaller than indicated by the Xe-excess. Because of a preirradiation history documented by very high track densities in feldspar grains, however, it is impossible to attribute the excess tracks to the decay of Pu-244. A modified track method has been developed for measuring average U-concentrations in samples containing a heterogeneous distribution of U in the form of small high-U minerals. The method is briefly discussed, and results for the rocks 14301, 14313, 14318, 68815, 15595, and the soil 64421 are given.

Graf, H.↗
NASA NTRS1991

Relationship between voids and interlaminar shear strength of polymer matrix composites

The effect of voids on the interlaminar shear strength of a polyimide matrix composite system is described. The AS4 graphite/PMR-15 composite was chosen for study because this system can be readily processed by using the standard specified cure cycle to produce void-free composites and because preliminary work in this study had shown that the processing parameters of this resin matrix system can be altered to produce cured composites of varying void contents. Thirty-eight 12-ply unidirectional composite panels were fabricated for this study. A significant range of void contents (0 to 10 percent) was produced. The panels were mapped, ultrasonically inspected, and sectioned into interlaminar shear, flexure, and fiber content specimens. The density of each specimen was measured and interlaminar shear and flexure strength measurements were then made. The fiber content was measured last. The results of these tests were evaluated by using ultrasonic results, photomicrographs, statistical methods, theoretical relationships derived by other investigators, and comparison of the test data with the Integrated Composite Analyzer (ICAN) computer program developed at the Lewis Research Center for predicting composite ply properties. The testing is described in as much detail as possible in order to help others make realistic comparisons.

Bowles, Kenneth J.↗