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DOE OSTI2016

Influence of quantum confinement and strain on orbital polarization of four-layer LaNiO 3 superlattices: A DFT+DMFT study

Atomically precise superlattices involving transition metal oxides provide a unique opportunity to engineer correlated electron physics using strain (modulated by choice of substate) and quantum confinement (controlled by layer thickness). We use the combination of density functional theory and dynamical mean field theory (DFT+DMFT) to study Ni E g d-orbital polarization in strained LaNiO 3 /LaAlO 3 superlattices consisting of four layers of nominally metallic NiO 2 and four layers of insulating AlO 2 separated by LaO layers. The layer-resolved orbital polarization is calculated as a function of strain and analyzed in terms of structural, quantum confinement, and correlation effects. We determined that the effect of strain is from the dependence of the results on the Ni-O bondlength ratio and the octahedral rotation angles; quantum confinement is studied by comparison to bulk calculations with similar degrees of strain; correlation effects are inferred by varying interaction parameters within our DFT+DMFT calculations. The calculated dependence of orbital polarization on strain in superlattices is qualitatively consistent with recent X-ray absorption spectroscopy and resonant reflectometry data. But, interesting differences of detail are found between theory and experiment. Under tensile strain, the two inequivalent Ni ions display orbital polarization similar to that calculated for strained bulk LaNiO 3 and observed in experiment. Compressive strain produces a larger dependence of orbital polarization on Ni position and even the inner Ni layer exhibits orbital polarization different from that calculated for strained bulk LaNiO 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1994

Equilibrium, stability, and orbital evolution of close binary systems

We present a new analytic study of the equilibrium and stability properties of close binary systems containing polytropic components. Our method is based on the use of ellipsoidal trial functions in an energy variational principle. We consider both synchronized and nonsynchronized systems, constructing the compressible generalizations of the classical Darwin and Darwin-Riemann configurations. Our method can be applied to a wide variety of binary models where the stellar masses, radii, spins, entropies, and polytropic indices are all allowed to vary over wide ranges and independently for each component. We find that both secular and dynamical instabilities can develop before a Roche limit or contact is reached along a sequence of models with decreasing binary separation. High incompressibility always makes a given binary system more susceptible to these instabilities, but the dependence on the mass ratio is more complicated. As simple applications, we construct models of double degenerate systems and of low-mass main-sequence star binaries. We also discuss the orbital evoltuion of close binary systems under the combined influence of fluid viscosity and secular angular momentum losses from processes like gravitational radiation. We show that the existence of global fluid instabilities can have a profound effect on the terminal evolution of coalescing binaries. The validity of our analytic solutions is examined by means of detailed comparisons with the results of recent numerical fluid calculations in three dimensions.

Lai, Dong↗

DOE OSTI2018

U 3 Si 2 Fabrication and Testing for Implementation into the BISON Fuel Performance Code

A creep test stand was designed and constructed for compressive creep testing of U 3 Si 2 pellets. This is described in Chapter 3. Creep testing of U 3 Si 2 pellets was completed. In total, 13 compressive creep tests of U 3 Si 2 pellets was successfully completed. This is reported in Chapter 3. Secondary creep model of U 3 Si 2 was developed and implemented in BISON. This is described in Chapter 4. Properties of U 3 Si 2 were implemented in BISON. This is described in Chapter 4. A resonant frequency and damping analyzer (RFDA) using impulse excitation technique (IET) was setup, tested, and used to analyze U 3 Si 2 samples to measure Young’s and Shear Moduli which were then used to calculate the Poisson ratio for U 3 Si 2 . This is described in Chapter 5. Characterization of U 3 Si 2 samples was completed. Samples were prepared and analyzed by XRD, SEM, and optical microscopy. Grain size analysis was conducted on images. SEM with EDS was used to analyze second phase precipitates. Impulse excitation technique was used to determine the Young’s and Shear Moduli of a tile specimen which allowed for the determination of the Poisson ratio. Helium pycnometry and mercury intrusion porosimetry was performed and used with image analysis to determine porosity size distribution. Vickers microindentation characterization method was used to evaluate the mechanical properties of U 3 Si 2 including toughness, hardness, and Vickers hardness. Electrical resistivity measurement was done using the four-point probe method. This is reported in Chapter 5.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1972

Strength and compressibility of returned lunar soil.

Two oedometer and three direct shear tests have been performed in vacuum on a 200 g sample of lunar soil from Apollo 12 (12001, 119). The compressibility data have been used to calculate bulk density and shear wave velocity versus depth on the lunar surface. The shear wave velocity was found to increase approximately with the one-fourth power of the depth, and the results suggest that the Apollo 14 Active Seismic Experiment may not have detected the Fra Mauro formation at a depth of 8.5 m, but only naturally consolidated lunar soil. The shear data indicate that the strength of the lunar soil sample is about 65% that of a ground basalt simulant at the same void ratio.

Carrier, W. D., III↗

NASA NTRS1988

Magnetic fields interacting with nonlinear compressible convection

Two-dimensional numerical simulations are used to study fully compressible convection in the presence of an imposed magnetic field. Highly nonlinear flows are considered that span multiple density scale heights. The convection tends to sweep the initially uniform vertical magnetic field into concentrated flux sheets with significant magnetic pressures. These flux sheets are partially evacuated, and effects of buoyancy and Lorentz forces there can serve to suppress motions. The flux sheets can be surrounded by a sheath of descending flow. If the imposed magnetic field is sufficiently strong, the convection can become oscillatory. The unstably stratified fluid layer has an initial density ratio (bottom to top of layer) of 11. Surveys of solutions at fixed Rayleigh number sample Chandrasekhar numbers from 1 to 1000 and magnetic Prandtl numbers from 1/16 to 1. These nonlinear simulations utilize a two-dimensional numerical scheme based on a modified two-step Lax-Wendroff method.

Hulburt, Neal E.↗

NASA NTRS2013

Notched Strength Allowables and Inplane Shear Strength of AS4/VRM-34 Textile Laminates

Notched and unnotched strength allowables were developed for a textile composite to provide input data to analytical structural models based on the Pultruded Rod Stiffened Efficient Unitized Structure (PRSEUS) concept. Filled-hole tensile strength, filled-hole compressive strength, and inplane shear strength along stitch lines have been measured. The material system evaluated in this study is based on warp-knitted preforms of AS4 carbon fibers and VRM-34 epoxy resin, which have been processed via resin infusion and oven curing. All specimens were tested in as-fabricated (dry) condition. Filled-hole strengths were evaluated with and without through-thickness stitching. The effects of scaling on filled-hole tensile strength were evaluated by testing specimens in two widths, but with identical width / hole-diameter ratios. Inplane shear specimens were stitched in two configurations, and two specimen thicknesses were tested for each stitch configuration.

Grenoble, Ray W.↗

DOE OSTI2019

Density and shrinkage as guiding criteria for the optimization of the thermal conductivity of poly(urethane)-class aerogels

We investigated the effect of gelation solvent, monomer type, and monomer concentration on the physical properties of freeze-dried poly(urethane)-poly(isocyanurate) (PUR-PIR) aerogels, with particular emphasis on their thermal conductivity. It was found that the gelation solvent considerably affects aerogel morphology and physical properties. Aerogels with the lowest thermal conductivity were obtained using a mixture of tetrahydrofuran (THF) and acetonitrile, in a 50% volume ratio. The influence on thermal conductivity of polyol and isocyanate structure and of their concentration was also investigated. Rigid precursors, phloroglucinol (POL), and an aromatic polyisocyanate based on toluene diisocyanate (Desmodur RC) yielded the lowest thermal conductivity. Our results were compared with recent work reporting on parameters that could be used as predictors of thermal conductivity and other physical properties of organic aerogels. None of these parameters were found to be satisfactory predictors of aerogel properties. For example, no systematic correlation between solvent solubility parameters and aerogel properties was observed. We also examined the role of the K-index. This index, defined as the ratio between porosity and contact angle, was shown recently to be a good predictor of the properties of polyurea aerogels. While the thermal conductivity scaled with the K-index, the scaling was different for each of the isocyanate monomers considered in our experiments. Thermal conductivity, instead, scaled well with the product of density and shrinkage of aerogels, independent of monomer type. The reasons of this dependence on shrinkage and density are discussed, and the use of these parameters to guide experimentation on other systems is discussed. Physical properties such as static and dynamic compression modulus and thermal stability of the most promising formulations were also examined.

36 MATERIALS SCIENCE↗

DOE OSTI2015

The shear fracture toughness, K IIc , of graphite

In this study, the critical shear stress intensity factor, K IIc , here-in referred to as the shear fracture toughness, K IIc (MPa m), of two grades of graphite are reported. The range of specimen volumes was selected to elucidate any specimen size effect, but smaller volume specimen tests were largely unsuccessful, shear failure did not occur between the notches as expected. This was probably due to the specimen geometry causing the shear fracture stress to exceed the compressive failure stress. In subsequent testing the specimen geometry was altered to reduce the compressive footprint and the notches (slits) made deeper to reduce the specimen's ligament length. Additionally, we added the collection of Acoustic Emission (AE) during testing to assist with the identification of the shear fracture load. The means of K IIc from large specimens for PCEA and NBG-18 are 2.26 MPa m with an SD of 0.37 MPa m and 2.20 MPa m with an SD of 0.53 MPa m, respectively. The value of K IIc for both graphite grades was similar, although the scatter was large. In this work we found the ratio of K IIc / K Ic ≈ 1.6. .

36 MATERIALS SCIENCE↗

DOE OSTI2022

Understanding the low-temperature chemistry of 1,2,4-trimethylbenzene

1,2,4-trimethylbenzene is an important representative aromatic component of gasoline/diesel/jet fuels and thus it is necessary to understand its low-temperature chemistry. In this paper, ignition delay times (IDTs) of both 1,2,4-trimethylbenzene (124TMB) and its blends with n -heptane were measured at engine-like conditions using both a high-pressure shock tube and a rapid compression machine for fuel in ‘air’ mixtures at pressures of 10 and 30 atm and at temperatures in the range 600 – 1100K. The experiments in this study show for the first time that 124TMB presents a two-stage ignition behavior at engine relevant conditions. Blending n -heptane with 124TMB can significantly increase mixture reactivity at temperatures below 1000K. A new detailed mechanism has been developed to simulate the experimentally measured IDT data. The mechanism can capture well the two-stage ignition behavior as well as the ignition delays at different pressures, equivalence ratios over a wide temperature range, for both pure fuels and their blended mixtures. Flux analyses show that the benzylic radicals (formed via H-atom abstraction from the methyl groups ortho-sites on 124TMB) can add to O 2 forming $\mathrm{R\dot{O}_2}$ radicals, which can isomerize to $\dot{Q}$OOH by intramolecular H-atom transfer from the ortho- methyl group and these $\dot{Q}$OOH radicals undergo a second addition to O 2 . This is analogous to the chain branching reaction pathways of alkanes. The chain branching reaction pathways are responsible for the first-stage heat release of 124TMB. In conclusion, the competitions between chain branching and both chain propagating and chain termination reaction pathways lead to a less pronounced negative temperature coefficient (NTC) behavior for 124TMB oxidation, compared to two-stage ignition behavior observed for alkanes and other fuels.

1,2,4-trimethylbenzene↗

NASA NTRS1985

Low-speed aerodynamic test of an axisymmetric supersonic inlet with variable cowl slot

The experimental low-speed aerodynamic characteristics of an axisymmetric mixed-compression supersonic inlet with variable cowl slot are described. The model consisted of the NASA P-inlet centerbody and redesigned cowl with variable cowl slot powered by the JT8D single-stage fan simulator and driven by an air turbine. The model was tested in the NASA Lewis Research Center 9- by 15-foot low-speed tunnel at Mach numbers of 0, 0.1, and 0.2 over a range of flows, cowl slot openings, centerbody positions, and angles of attack. The variable cowl slot was effective in minimizing lip separation at high velocity ratios, showed good steady-state and dynamic distortion characteristics, and had good angle-of-attack tolerance.

Powell, A. G.↗

NASA NTRS1985

Low-speed aerodynamic test of an axisymmetric supersonic inlet with variable cowl slot

Powell, A. G.↗

NASA NTRS1992

Three-dimensional MHD modeling of magnetotail dynamics for different polytropic indices

The paper analyzes the 3D resistive tearing instability in a magnetotail configuration by means of a resistive MHD code for various forms of the energy equation, including ohmic and compressional heating. A complete derivation of the set of MHD equations from a kinetic formalism is presented, with all simplifying assumptions noted. Emphasis is placed on the changes in magnetotail evolution caused by a variation of the assumed value of the polytropic exponent gamma, representing the ratio of specific heat in the energy equation which closes the set of MHD equations. Within the gamma range of 2/3-4, a tearing mode is found to develop in all cases. Certain properties, such as the formation and ejection of a plasmoid, associated with the formation of the reversal region of the north-south component of the magnetic field, and strong earthward and tailward flow fields prevail as qualitative features independent of the value of gamma chosen. Ohmic dissipation is found to be the major source of the heating, while adiabatic or nonadiabatic compression may contribute primarily in the closed field region earthward of the reconnection site.

Hesse, Michael↗

NASA NTRS1956

Radiative interactions in chemically reacting compressible nozzle flows using Monte Carlo simulations

The two-dimensional spatially elliptic Navier-Stokes equations have been used to investigate the radiative interactions in chemically reacting compressible flows of premixed hydrogen and air in an expanding nozzle. The radiative heat transfer term in the energy equation is simulated using the Monte Carlo method (MCM). The nongray model employed is based on the statistical narrow band model with an exponential-tailed inverse intensity distribution. The spectral correlation has been considered in the Monte Carlo formulations. Results obtained demonstrate that the effect of radiation on the flow field is minimal but its effect on the wall heat transfer is significant. Extensive parametric studies are conducted to investigate the effects of equivalence ratio, wall temperature, inlet flow temperature, and the nozzle size on the radiative and conductive wall fluxes.

Liu, J.↗

NASA NTRS2013

An Approximate Solution and Master Curves for Buckling of Symmetrically Laminated Composite Cylinders

Nondimensional linear-bifurcation buckling equations for balanced, symmetrically laminated cylinders with negligible shell-wall anisotropies and subjected to uniform axial compression loads are presented. These equations are solved exactly for the practical case of simply supported ends. Nondimensional quantities are used to characterize the buckling behavior that consist of a stiffness-weighted length-to-radius parameter, a stiffness-weighted shell-thinness parameter, a shell-wall nonhomogeneity parameter, two orthotropy parameters, and a nondimensional buckling load. Ranges for the nondimensional parameters are established that encompass a wide range of laminated-wall constructions and numerous generic plots of nondimensional buckling load versus a stiffness-weighted length-to-radius ratio are presented for various combinations of the other parameters. These plots are expected to include many practical cases of interest to designers. Additionally, these plots show how the parameter values affect the distribution and size of the festoons forming each response curve and how they affect the attenuation of each response curve to the corresponding solution for an infinitely long cylinder. To aid in preliminary design studies, approximate formulas for the nondimensional buckling load are derived, and validated against the corresponding exact solution, that give the attenuated buckling response of an infinitely long cylinder in terms of the nondimensional parameters presented herein. A relatively small number of "master curves" are identified that give a nondimensional measure of the buckling load of an infinitely long cylinder as a function of the orthotropy and wall inhomogeneity parameters. These curves reduce greatly the complexity of the design-variable space as compared to representations that use dimensional quantities as design variables. As a result of their inherent simplicity, these master curves are anticipated to be useful in the ongoing development of buckling-design technology.

Nemeth, Michael P.↗

NASA NTRS1953

Design and Test of Mixed-flow Impellers III : Design and Experimental Results for Impeller Model MFI-2A and Comparison with Impeller Model MFI-1A

A mixed-flow impeller was designed to give a prescribed blade-surface velocity distribution at mean blade height for a given hub-shroud profile. The blade shape at mean blade height, which was produced by the prescribed velocity distribution, was extended by means of radial lines to form the composite blade shape from hub to shroud. The resulting blade was relatively thick; therefore, it was necessary to retain the inverse blade taper which resulted from extension of the radial lines in order to prevent merging or near merging of the separate blades near the hub. For the first test version of the impeller, designated the MFI-2A, the blade height was arbitrarily made greater than that for the basic impeller (the MFI-2) to allow for viscous effects. At design equivalent speed of 1400 feet per second the peak pressure ratio and maximum adiabatic efficiency were 3.95 and 79 percent, respectively. The adiabatic efficiency of the MFI-2A is four points lower than that for impeller model MFI-1A, but because of the higher slip factor for the MFI-2A, the pressure ratios are approximately equal. The procedures followed in the design of the MFI-1A and MFI-2A were, in general, the same; and, although the prescribed initial condition resulted in geometrical configurations that were quite dissimilar, the resulting performance characteristics compare favorably with designs for which considerable development work has been necessary.

COMPRESSION AND COMPRESSORS↗

DOE OSTI2025

Enhanced Interfacial Strength in Carbon Fiber Composites via Mussel‐Inspired Sizing Polymers

Composite materials possess a high strength-to-weight ratio. A key determinant of their mechanical performance is the interfacial strength between the fibers and the matrix. Sizing agents are commonly used to improve this interface by promoting better adhesion, though optimizing this interaction remains a significant challenge. Here, this study evaluates the use of poly(catechol-styrene) (PCS), a mussel-inspired sizing agent, to enhance fiber–matrix bonding in carbon fiber composites. Woven carbon fiber laminates were dip-coated with varying concentrations of PCS (0.05 and 0.1 wt%) and subsequently fabricated using vacuum-assisted resin transfer molding followed by compression molding. Interlaminar shear strength (ILSS) tests showed improvements of 4% and 8% for the 0.05% and 0.1% PCS treatments, respectively. These results indicate that PCS is effective in reinforcing interfacial adhesion, thereby improving the mechanical integrity of carbon fiber-reinforced composites.

Carbon fiber composites↗

DOE OSTI2021

Nitrogen evolution, NO X formation and reduction in pressurized oxy coal combustion

Oxy-combustion is one of the most prominent solutions for reducing CO 2 emissions from coal-fired power plants using carbon-capture-and-utilization technology. However, when compared to air combustion at atmospheric pressure, oxy-combustion is very expensive, owing to the significant efficiency penalties associated with air separation, flue gas recirculation (FGR), treatment, compression, and storage or transit of CO 2 . In comparison, pressurized oxy-combustion (POC) is more efficient as it recovers a significant amount of heat energy from the flue gas moistures. Nevertheless, CO 2 derived from pressurized oxy coal combustion has impurities, e.g., acid gases (NO X and SO X ) that can corrode the plant equipment, transport lines as well as deteriorating effect on the environment. Fortunately, in pressurized combustion systems, both NO X and SO X can be scrubbed by a single-column direct contact cooler (DCC), but this requires a minimum ratio of NO X to SO X at the inlet to be efficiently removed. Therefore, NOx is one of the important hindering parameters in commercializing the pressurized oxy-combustion. Although NOx evolution during oxy-coal combustion has been explored extensively at 1 atm, higher pressure studies are rare. Much still needs to be done to better understand the NO X mechanism and the effects of different parameters on NO X emissions under these conditions. Here, this paper reviews the published literature on nitrogen evolution, NO X formation and reduction in pressurized oxy-coal combustion. At higher pressures, the NO X from fuel-bound nitrogen is generated through volatiles, tar and char, all of which are discussed. Where literature is not available, the effect of pressure on NOx evolution in different stages of coal combustion is predicted through CHEMKIN simulation. Homogeneous and heterogeneous pathways of NO X formation and their destruction in pressurized oxy-coal combustion are evaluated. Additionally, the effect of pressure on a few mature and commercialized NOx abatement methods is explored. In the last, the future perspective and recommendation are given. This review will aid in the provision of basic knowledge about NOx evolution and control in pressurized fuel combustion, as well as the identification of new research areas to pursue.

01 COAL, LIGNITE, AND PEAT↗