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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Quasi-Two-Dimensional Electron-Hole Liquid in an Electric Field

The density functional theory is used to determine the ground state of quasi-two-dimensional electron-hole liquid in an external electric field. The Schrödinger equations for electrons and holes are solved numerically. The equilibrium density of electron-hole liquid in SiO{sub 2}/Si/SiO{sub 2} quantum wells is found as a function of the quantum well width and electric field strength.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2011

Reliability Based Design for a Raked Wing Tip of an Airframe

A reliability-based optimization methodology has been developed to design the raked wing tip of the Boeing 767-400 extended range airliner made of composite and metallic materials. Design is formulated for an accepted level of risk or reliability. The design variables, weight and the constraints became functions of reliability. Uncertainties in the load, strength and the material properties, as well as the design variables, were modeled as random parameters with specified distributions, like normal, Weibull or Gumbel functions. The objective function and constraint, or a failure mode, became derived functions of the risk-level. Solution to the problem produced the optimum design with weight, variables and constraints as a function of the risk-level. Optimum weight versus reliability traced out an inverted-S shaped graph. The center of the graph corresponded to a 50 percent probability of success, or one failure in two samples. Under some assumptions, this design would be quite close to the deterministic optimum solution. The weight increased when reliability exceeded 50 percent, and decreased when the reliability was compromised. A design could be selected depending on the level of risk acceptable to a situation. The optimization process achieved up to a 20-percent reduction in weight over traditional design.

Patnaik, Surya N.↗
DOE OSTI2020

Using simultaneous x-ray diffraction and velocity interferometry to determine material strength in shock-compressed diamond

We determine the strength of laser shock-compressed polycrystalline diamond at stresses above the Hugoniot elastic limit using a technique combining x-ray diffraction from the Linac Coherent Light Source with velocity interferometry. X-ray diffraction is used to measure lattice strains, and velocity interferometry is used to infer shock and particle velocities. These measurements, combined with density-dependent elastic constants calculated using density functional theory, enable determination of material strength above the Hugoniot elastic limit. Furthermore, our results indicate that diamond retains approximately 20 GPa of strength at longitudinal stresses of 150–300 GPa under shock compression.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quasiparticle excitations in a one-dimensional interacting topological insulator: Application for dopant-based quantum simulation

Here, we study the effects of electron-electron interactions on the charge excitation spectrum of the spinful Su-Schrieffer-Heeger (SSH) model, a prototype of a one-dimensional bulk obstructed topological insulator. In view of recent progress in the fabrication of dopant-based quantum simulators we focus on experimentally detectable signatures of interacting topology in finite lattices. To this end we use Lanczos-based exact diagonalization to calculate the single-particle spectral function in real space which generalizes the local density of states to interacting systems. Its spatial and spectral resolution allows for the direct investigation and identification of edge states. By studying the noninteracting limit, we demonstrate that the topological in-gap states on the boundary are robust against both finite-size effects as well as random bond and onsite disorder which suggests the feasibility of simulating the SSH model in engineered dopant arrays in silicon. While edge excitations become zero-energy spinlike for any finite interaction strength, our analysis of the spectral function shows that the single-particle charge excitations are gapped out on the boundary. Despite the loss of topological protection, we find that these edge excitations are quasiparticlelike as long as they remain within the bulk gap. Above a critical interaction strength of U c ≈5t these quasiparticles on the boundary lose their coherence which is explained by the merging of edge and bulk states. This is in contrast to the many-body edge excitations which survive the limit of strong coupling, as established in the literature. Our findings show that for moderate repulsive interactions the nontrivial phase of the interacting SSH model can be detected through remnant signatures of topological single-particle states using single-particle local measurement techniques such as scanning tunneling spectroscopy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1995

Bending strength model for internal spur gear teeth

Internal spur gear teeth are normally stronger than pinion teeth of the same pitch and face width since external teeth are smaller at the base. However, ring gears which are narrower have an unequal addendum or are made of a material with a lower strength than that of the meshing pinion may be loaded more critically in bending. In this study, a model for the bending strength of an internal gear tooth as a function of the applied load pressure angle is presented which is based on the inscribed Lewis constant strength parabolic beam. The bending model includes a stress concentration factor and an axial compression term which are extensions of the model for an external gear tooth. The geometry of the Lewis factor determination is presented, the iteration to determine the factor is described, and the bending strength J factor is compared to that of an external gear tooth. This strength model will assist optimal design efforts for unequal addendum gears and gears of mixed materials.

Savage, Michael↗
NASA NTRS1993

Effect of particle size in composite materials on radiative properties

A numerical model for the radiative properties of a composite material composed of ceramic oxide fibers and particles was developed and used to determine the effect of the size parameters of the two components. Results include the computed phase functions for the zirconia and silica composite materials, showing the location and strength of the strong forward-scattering peak. The phase function and the optical properties of the composite are strongly influenced by the particle size parameter through the fiber or particle diameter and the wavelength, the material, and the mixture fraction.

Lee, Siu-Chun↗
DOE OSTI2025

Pd–Methyl Bond Energy─Property Correlations, Noncorrelations, Machine Learning Models, and Application to Polymerization Catalysis

Metal–carbon bonds are a key intermediate in a variety of homogeneous organometallic transformations and often determine the critical thermodynamics and kinetics of catalytic processes. Surprisingly, the influence of different ligands on metal–carbon bond strengths has been largely overlooked. Here, in this study, we evaluated nearly 700 experimental Pd–methyl complexes by calculating their bond dissociation energies using density functional theory (DFT) and compared these bond strengths to several fundamental molecular properties, and this revealed several surprising correlations and noncorrelations. Most surprising was that several fundamental properties, such as the bond length, bond force constant, and bond electron density, have no correlation with bond strength, despite these correlations often holding for main-group compounds. We were indeed able to identify key ligand-dependent chemical features/descriptors that provided a highly accurate machine learning model and provided insight into the general factors that control the Pd–carbon bond strength, such as radical delocalization and nucleophilicity. Insights gained from the Pd–Me bond energy analysis were then applied to CO migratory insertion steps that are part of copolymerization reactions.

binding energy↗
DOE OSTI2016

High resolution spectroscopy of jet cooled phenyl radical: The ν{sub 1} and ν{sub 2} a{sub 1} symmetry C–H stretching modes

A series of CH stretch modes in phenyl radical (C{sub 6}H{sub 5}) has been investigated via high resolution infrared spectroscopy at sub-Doppler resolution (∼60 MHz) in a supersonic discharge slit jet expansion. Two fundamental vibrations of a{sub 1} symmetry, ν{sub 1} and ν{sub 2}, are observed and rotationally analyzed for the first time, corresponding to in-phase and out-of-phase symmetric CH stretch excitation at the ortho/meta/para and ortho/para C atoms with respect to the radical center. The ν{sub 1} and ν{sub 2} band origins are determined to be 3073.968 50(8) cm{sup −1} and 3062.264 80(7) cm{sup −1}, respectively, which both agree within 5 cm{sup −1} with theoretical anharmonic scaling predictions based on density functional B3LYP/6-311g++(3df,3dp) calculations. Integrated band strengths for each of the CH stretch bands are analyzed, with the relative intensities agreeing remarkably well with theoretical predictions. Frequency comparison with previous low resolution Ar-matrix spectroscopy [A. V. Friderichsen et al., J. Am. Chem. Soc. 123, 1977 (2001)] reveals a nearly uniform Δν ≈ + 10-12 cm{sup −1} blue shift between gas phase and Ar matrix values for ν{sub 1} and ν{sub 2}. This differs substantially from the much smaller red shift (Δν ≈ − 1 cm{sup −1}) reported for the ν{sub 19} mode, and suggests a simple physical model in terms of vibrational mode symmetry and crowding due to the matrix environment. Finally, the infrared phenyl spectra are well described by a simple asymmetric rigid rotor Hamiltonian and show no evidence for spectral congestion due to intramolecular vibrational coupling, which bodes well for high resolution studies of other ring radicals and polycyclic aromatic hydrocarbons. In summary, the combination of slit jet discharge methods with high resolution infrared lasers enables spectroscopic investigation of even highly reactive combustion and interstellar radical intermediates under gas phase, jet-cooled (T{sub rot} ≈ 11 K) conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Dopamine-Mediated Polymer Coating Facilitates Area-Selective Atomic Layer Deposition

Area-selective atomic layer deposition (ALD) has the potential to significantly improve current fabrication approaches by introducing a bottom-up process in which robust and conformal thin films are selectively deposited onto patterned substrates. This bottom-up approach requires selective areas of the substrates to be masked to inhibit deposition. Spontaneous self-assembly and organization of a mask, incorporating adhesion and other functions, are particularly attractive for this role as they do not require a separate patterning step. In this work, we make use of the pH/light tunability of catechol adhesion to develop a catechol-functionalized polymer that exhibits tunable adhesion strengths on different materials based on their specific chemistry. Tunable selective deposition was shown between metal/metal oxide substrates by controlling the local pH. Moreover, by controlling the adhesion strength through UV light, the deposition of hafnium oxide (HfO 2 ) during ALD was successfully inhibited.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Failure in Confined Brazilian Tests on Sandstone

Strength of rocks in the confined tension region, where the minimum principal stress is tensile, has only infrequently been measured and is not well understood. Quasi-static confined Brazilian tests under a range of confining stresses (2.76 to 27.58 MPa) where used to determine the strength of sandstone in the confined tension region. The test results indicate that the strength in the confined tension region was a strong function of the intermediate principal stress: increasing the intermediate principal stress significantly increased the strength of the sandstone. The strength data were well fit by the Mogi–Coulomb criterion, which accounts for the intermediate principal stress. Unconfined Brazilian strength data were not well fit to the Mogi–Coulomb criterion derived from the confined Brazilian test data, consistent with a transition from tensile to shear processes dominating failure with increasing confining pressure. Observations of post-failure fracture surfaces reveal more indication of shear processes with increasing confining pressure. Numerical simulations from combined finite-discrete element method are compared to the experimental results and reflect similar conditions for failure compared to the experimental tests in the confined tension region.

42 ENGINEERING↗
NASA NTRS1987

Oscillator strengths for S I, S II, and S III

A series of calculations for atomic data of various sulfur and oxygen ions is examined. Recent observations of the Io plasma torus obtained with the Voyager UV Spectrometer, the IUE satellite short wavelength spectrograph, and the rocket-borne faint object telescope are discussed. The calculation of oscillator strengths for S II, the P I sequence, S I, and S III in terms of configuration interaction effects is described. The derivation of orbital wave functions is considered. The use of the close coupling method to estimate collision strengths is studied. The accuracy of these calculations depends on: (1) the number of states used in the close coupling expansion; (2) resonance contributions to the thermally averaged collision strength; and (3) the quality of the target state wave functions. Tables of the derived oscillator strengths are presented.

Ho, Y. K.↗
NASA NTRS1998

Probabilistic Modeling of Ceramic Matrix Composite Strength

Uncertainties associated with the primitive random variables such as manufacturing process (processing temperature, fiber volume ratio, void volume ratio), constituent properties (fiber, matrix and interface), and geometric parameters (ply thickness, interphase thickness) have been simulated to quantify the scatter in the first matrix cracking strength (FMCS) and the ultimate tensile strength of SCS-6/RBSN (SiC fiber (SCS-6) reinforced reaction-bonded silicon nitride composite) ceramic matrix composite laminate at room temperature. Cumulative probability distribution function for the FMCS and ultimate tensile strength at room temperature (RT) of (0)(sub 8), (0(sub 2)/90(sub 2), and (+/-45(sub 2))(sub S) laminates have been simulated and the sensitivity of primitive variables to the respective strengths have been quantified. Computationally predicted scatter of the strengths for a uniaxial laminate have been compared with those from limited experimental data. Also the experimental procedure used in the tests has been described briefly. Results show a very good agreement between the computational simulation and the experimental data. Dominating failure modes in (0)(sub 8), (0/90)(sub s) and (+/-45)(sub S) laminates have been identified. Results indicate that the first matrix cracking strength for the (0)(sub S), and (0/90)(sub S) laminates is sensitive to the thermal properties, modulus and strengths of both the fiber and matrix whereas the ultimate tensile strength is sensitive to the fiber strength and the fiber volume ratio. In the case of a (+/-45)(sub S), laminate, both the FMCS and the ultimate tensile strengths have a small scatter range and are sensitive to the fiber tensile strength as well as the fiber volume ratio.

Shan, Ashwin R.↗
NASA NTRS1985

Determination of band oscillator strengths of atmospheric molecules from high resolution vacuum ultraviolet cross section measurements

An account is given of progress during the six month period 1/11/84 to 4/30/85 in work on: (1) rovibronic assignments of the Schumann-Runge bands of O2-18; and (2) optical depth measurements of the Schumann-Runge bands of O2-18. The work summarized above is part of a comprehensive spectroscopic investigation of the absorption wavelengths, rotational line assignments, cross sections, and band oscillator strengths of the Schumann-Runge bands of O2-18 and O-18 O-16 in the wavelength region 175-205 nm. The investigation is conducted at high resolution with a 6.65 m scanning spectrometer/spectrograph which is, by reason of its small instrumental width (FWHM = 0.0013 nm), uniquely suitable for cross section measurements of molecular bands with discrete rotational structure. Absolute cross sections, which are independent of the instrumental function and from which band oscillator strengths are directly determined, will be measured for the absorption bands that are most predissociated.

Parkinson, W. H.↗
NASA NTRS1995

Probabilistic material strength degradation model for Inconel 718 components subjected to high temperature, high-cycle and low-cycle mechanical fatigue, creep and thermal fatigue effects

This report presents the results of both the fifth and sixth year effort of a research program conducted for NASA-LeRC by The University of Texas at San Antonio (UTSA). The research included on-going development of methodology for a probabilistic material strength degradation model. The probabilistic model, in the form of a postulated randomized multifactor equation, provides for quantification of uncertainty in the lifetime material strength of aerospace propulsion system components subjected to a number of diverse random effects. This model is embodied in the computer program entitled PROMISS, which can include up to eighteen different effects. Presently, the model includes five effects that typically reduce lifetime strength: high temperature, high-cycle mechanical fatigue, low-cycle mechanical fatigue, creep and thermal fatigue. Statistical analysis was conducted on experimental Inconel 718 data obtained from the open literature. This analysis provided regression parameters for use as the model's empirical material constants, thus calibrating the model specifically for Inconel 718. Model calibration was carried out for five variables, namely, high temperature, high-cycle and low-cycle mechanical fatigue, creep and thermal fatigue. Methodology to estimate standard deviations of these material constants for input into the probabilistic material strength model was developed. Using an updated version of PROMISS, entitled PROMISS93, a sensitivity study for the combined effects of high-cycle mechanical fatigue, creep and thermal fatigue was performed. Then using the current version of PROMISS, entitled PROMISS94, a second sensitivity study including the effect of low-cycle mechanical fatigue, as well as, the three previous effects was performed. Results, in the form of cumulative distribution functions, illustrated the sensitivity of lifetime strength to any current value of an effect. In addition, verification studies comparing a combination of high-cycle mechanical fatigue and high temperature effects by model to the combination by experiment were conducted. Thus, for Inconel 718, the basic model assumption of independence between effects was evaluated. Results from this limited verification study strongly supported this assumption.

Bast, Callie C.↗
DOE OSTI2014

Linear optical response of finite systems using multishift linear system solvers

We discuss the application of multishift linear system solvers to linear-response time-dependent density functional theory. Using this technique the complete frequency-dependent electronic density response of finite systems to an external perturbation can be calculated at the cost of a single solution of a linear system via conjugate gradients. We show that multishift time-dependent density functional theory yields excitation energies and oscillator strengths in perfect agreement with the standard diagonalization of the response matrix (Casida's method), while being computationally advantageous. We present test calculations for benzene, porphin, and chlorophyll molecules. We argue that multishift solvers may find broad applicability in the context of excited-state calculations within density-functional theory and beyond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A practical extension of the recursive multi-fidelity model for the emulation of hole closure experiments

We report in regimes of high strain rate, the strength of materials often cannot be measured directly in experiments. Instead, the strength is inferred based on an experimental observable, such as a change in shape, that is matched by simulations supported by a known strength model. In hole closure experiments, the rate and degree to which a central hole in a plate of material closes during a dynamic loading event are used to infer material strength parameters. Due to the complexity of the experiment, many computationally expensive, three-dimensional simulations are necessary to train an emulator for calibration or other analyses. These simulations can be run at multiple grid resolutions, where dense grids are slower but more accurate. In an effort to reduce the computational cost, a combination of simulations with different resolutions can be combined to develop an accurate emulator within a limited training time. We explore the novel design and construction of an appropriate functional recursive multi-fidelity emulator of a strength model for tantalum in hole closure experiments that can be applied to arbitrarily large training data. Hence, by formulating a multi-fidelity model to employ low-fidelity simulations, we were able to reduce the error of our emulator by approximately 81% with only an approximately 1.6% increase in computing resource utilization.

36 MATERIALS SCIENCE↗
NASA NTRS1992

A practical low-boom overpressure signature based on minimum sonic boom theory

A brief resume of sonic boom minimization methods is given to provide a background for a new, empirical modification of the Seebass and George minimum-nose-shock sonic boom F-function and signature. The new 'hybrid' F-function has all the inherent flexibility of application found with the Darden-modified Seebass and George F-function. In addition, it has enhanced this flexibility and applicability with neglegible increase in nose and/or tail shock strength. A description of this 'hybrid' F-function and signature is provided, and the benefits of using them to design high-performance, low-boom aircraft are discussed.

Mack, Robert J.↗
DOE OSTI2012

Effect of neutral collision and radiative heat-loss function on self-gravitational instability of viscous thermally conducting partially-ionized plasma

The problem of thermal instability and gravitational instability is investigated for a partially ionized self-gravitating plasma which has connection in astrophysical condensations. We use normal mode analysis method in this problem. The general dispersion relation is derived using linearized perturbation equations of the problem. Effects of collisions with neutrals, radiative heat-loss function, viscosity, thermal conductivity and magnetic field strength, on the instability of the system are discussed. The conditions of instability are derived for a temperature-dependent and density-dependent heat-loss function with thermal conductivity. Numerical calculations have been performed to discuss the effect of various physical parameters on the growth rate of the gravitational instability. The temperature-dependent heat-loss function, thermal conductivity, viscosity, magnetic field and neutral collision have stabilizing effect, while density-dependent heat-loss function has a destabilizing effect on the growth rate of the gravitational instability. With the help of Routh-Hurwitz's criterion, the stability of the system is discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗