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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

Prediction of dislocation generation during Bridgman growth of GaAs crystals

Dislocation densities are generated in GaAs single crystals due to the excessive thermal stresses induced by temperature variations during growth. A viscoplastic material model for GaAs, which takes into account the movement and multiplication of dislocations in the plastic deformation, is developed according to Haasen's theory. The dislocation density is expressed as an internal state variable in this dynamic viscoplastic model. The deformation process is a nonlinear function of stress, strain rate, dislocation density and temperature. The dislocation density in the GaAs crystal during vertical Bridgman growth is calculated using a nonlinear finite element model. The dislocation multiplication in GaAs crystals for several temperature fields obtained from thermal modeling of both the GTE GaAs experimental data and artificially designed data are investigated.

Tsai, C. T.↗
NASA NTRS1990

Nonlinear damping model for flexible structures

The study of nonlinear damping problem of flexible structures is addressed. Both passive and active damping, both finite dimensional and infinite dimensional models are studied. In the first part, the spectral density and the correlation function of a single DOF nonlinear damping model is investigated. A formula for the spectral density is established with O(Gamma(sub 2)) accuracy based upon Fokker-Planck technique and perturbation. The spectral density depends upon certain first order statistics which could be obtained if the stationary density is known. A method is proposed to find the approximate stationary density explicitly. In the second part, the spectral density of a multi-DOF nonlinear damping model is investigated. In the third part, energy type nonlinear damping model in an infinite dimensional setting is studied.

Zang, Weijian↗
NASA NTRS1996

Resolving Magnetic Flux Patches at the Surface of the Core

The geomagnetic field at a given epoch can be used to partition the surface of the liquid outer core into a finite number of contiguous regions in which the radial component of the magnetic flux density, B (sub r), is of one sign. These flux patches are instrumental in providing detail to surface fluid flows inferred from the changing geomagnetic field and in evaluating the validity of the frozen-flux approximation on which such inferences rely. Most of the flux patches in models of the modem field are small and enclose little flux compared to the total unsigned flux emanating from the core. To demonstrate that such patches are not required to explain the most spatially complete and accurate data presently available, those from the Magsat mission, I have constructed a smooth core field model that fits the Magsat data but does not possess small flux patches. I conclude that our present knowledge of the geomagnetic field does not allow us to resolve these features reliably at the core-mantle boundary; thus we possess less information about core flow than previously believed.

OBrien, Michael S.↗
NASA NTRS2011

Response of Honeycomb Core Sandwich Panel with Minimum Gage GFRP Face-Sheets to Compression Loading After Impact

A compression after impact study has been conducted to determine the residual strength of three sandwich panel constructions with two types of thin glass fiber reinforced polymer face-sheets and two hexagonal honeycomb Nomex core densities. Impact testing is conducted to first determine the characteristics of damage resulting from various impact energy levels. Two modes of failure are found during compression after impact tests with the density of the core precipitating the failure mode present for a given specimen. A finite element analysis is presented for prediction of the residual compressive strength of the impacted specimens. The analysis includes progressive damage modeling in the face-sheets. Preliminary analysis results were similar to the experimental results; however, a higher fidelity core material model is expected to improve the correlation.

McQuigg, Thomas D.↗
NASA NTRS2011

Modeling the effects of hydrogen and dose rate sensitivity in CMOS and bipolar technologies

Low dose rate (LDR) and high dose rate (HDR) experiments on field-oxide-field-effect-transistors (FOXFETs) and gated lateral pnp (GLPNP) bipolar transistors indicate that there is a dose rate enhancement factor (EF) associated with radiation-induced degradation. This EF is also affect by the presence of hydrogen in the oxide. In this work, we developed a one dimensional (1-D) numerical calculations code to investigate the key mechanisms that describe the dose rate sensitivity and the effect of hydrogen on dose rate effects. We used a finite-difference methodology for the numerical calculations that allow for computing solutions for the densities of the mobile species as well as for the electrostatic potential at nodes contained within a mesh superimposed on the solution domain. Results from calculations of damage EF indicate that oxide thickness, distribution of hole traps and hole capture cross-section affect dose rate sensitivity. In addition, calculations show that molecular hydrogen cracking at positively charged defects may be a key reaction relating hydrogen and dose rate response. Comparison to experimental data on bipolar and CMOS devices results in good agreement with the dose rate calculations of interface trap buildup

Barnaby, Hugh↗
DOE OSTI2020

Rethinking the magnetic properties of lepidocrocite: A density functional theory and cluster expansion study

The iron oxyhydroxide lepidocrocite (g-FeOOH) is an abundant mineral critical to a number of chemical and technological applications. Of particular interest is the ground state and nite temperature magnetic order, and the subsequent impact this has upon crystal properties. The magnetic properties, investigated in this work are governed primarily through superexchange interactions, and have been calculated using density functional theory and cluster expansion methods. Quantication of these exchange terms has facilitated the determination of the ground state magneto-crystalline structure and subsequent calculation of its lattice constants, elastic moduli, cohesive enthalpy, and electronic density of states. Further, using a collinear magnetic conguration model, the magnetic heat capacity versus temperature has been studied and the Neel temperature obtained.

Pope, Daniel J.↗
NASA NTRS1982

A FORTRAN program for calculating three dimensional, inviscid and rotational flows with shock waves in axial compressor blade rows: User's manual

A FORTRAN-IV computer program was developed for the calculation of the inviscid transonic/supersonic flow field in a fully three dimensional blade passage of an axial compressor rotor or stator. Rotors may have dampers (part span shrouds). MacCormack's explicit time marching method is used to solve the unsteady Euler equations on a finite difference mesh. This technique captures shocks and smears them over several grid points. Input quantities are blade row geometry, operating conditions and thermodynamic quanities. Output quantities are three velocity components, density and internal energy at each mesh point. Other flow quanities are calculated from these variables. A short graphics package is included with the code, and may be used to display the finite difference grid, blade geometry and static pressure contour plots on blade to blade calculation surfaces or blade suction and pressure surfaces. The flow in a low aspect ratio transonic compressor was analyzed and compared with high response total pressure probe measurements and gas fluorescence static density measurements made in the MIT blowdown wind tunnel. These comparisons show that the computed flow fields accurately model the measured shock wave locations and overall aerodynamic performance.

Thompkins, W. T., Jr.↗
NASA NTRS1992

Theory of small-scale density and electric field fluctuations in the nightside Venus ionosphere

Recently, it has been reported that small-scale (lambda about 0.1-2 km) density irregularities occur during 100-Hz electric field bursts in the nightside ionosphere of Venus. This paper provides a detailed analysis of the lower-hybrid-drift instability as a mechanism to generate the observed irregularities. A fully electromagnetic theory is developed that is relevant to the finite beta plasma in Venus's ionosphere and includes collisional effects (e.g., electron-ion, electron-neutral, and ion-neutral collisions). The key features of the analysis that favor this instability are the following: (1) it is a flute mode and propagates orthogonal to the ambient magnetic field; (2) it is a relatively short wavelength mode and the Doppler-shifted frequency can be greater than about 100 Hz; (3) it can produce both electric field and density fluctuations, as well as magnetic field fluctuations in a finite beta plasma; and (4) it is most unstable in low-beta plasmas so that it is likely to occur in the low-density, high-magnetic-field ionospheric holes. These features are consistent with observational results.

Huba, J. D.↗
DOE OSTI2026

A sweeping positivity-preserving high-order finite difference WENO scheme for Euler equations

We develop a simple, high-order, conservative and robust positivity-preserving sweeping procedure for the density and the nonlinear pressure function in the compressible Euler equations. Using the scaling limiter in Zhang and Shu (J Comput Phys 229:3091–3120, 2010), we obtain a non-trivial extension of the scalar sweeping technique in Liu et al. (J Sci Comput 73:1028–1071, 2017) for the positivity of pressure. The sweeping procedure developed in this paper is a post-processing technique, which can be applied to any concave functions of the conserved variables in hyperbolic conservation law systems. Thus, it has applications beyond the Euler equations. This procedure preserves positivity and conservation of physical quantities without destroying the accuracy of the underlying scheme. The algorithm works for general schemes including finite difference, finite volume and discontinuous Galerkin methods; however, in this paper we focus on finite difference weighted essentially non-oscillatory (WENO) methods. As a result, we provide numerical tests of the fifth-order finite difference WENO scheme to demonstrate the accuracy and robustness of the technique.

Compressible Euler equations↗
NASA NTRS1991

Analysis of superconducting electromagnetic finite elements based on a magnetic vector potential variational principle

Electromagnetic finite elements are extended based on a variational principle that uses the electromagnetic four potential as primary variable. The variational principle is extended to include the ability to predict a nonlinear current distribution within a conductor. The extension of this theory is first done on a normal conductor and tested on two different problems. In both problems, the geometry remains the same, but the material properties are different. The geometry is that of a 1-D infinite wire. The first problem is merely a linear control case used to validate the new theory. The second problem is made up of linear conductors with varying conductivities. Both problems perform well and predict current densities that are accurate to within a few ten thousandths of a percent of the exact values. The fourth potential is then removed, leaving only the magnetic vector potential, and the variational principle is further extended to predict magnetic potentials, magnetic fields, the number of charge carriers, and the current densities within a superconductor. The new element produces good results for the mean magnetic field, the vector potential, and the number of superconducting charge carriers despite a relatively high system condition number. The element did not perform well in predicting the current density. Numerical problems inherent to this formulation are explored and possible remedies to produce better current predicting finite elements are presented.

Schuler, James J.↗
NASA NTRS1989

Characterization of thunderstorm induced Maxwell current densities in the middle atmosphere

Middle atmospheric transient Maxwell current densities generated by lightning induced charge perturbations are investigated via a simulation of Maxwell's equations. A time domain finite element analysis is employed for the simulations. The atmosphere is modeled as a region contained within a right circular cylinder with a height of 110 km and radius of 80 km. A composite conductivity profile based on measured data is used when charge perturbations are centered about the vertical axis at altitudes of 6 and 10 km. The simulations indicate that the temporal structure of the Maxwell current density is relatively insensitive to altitude variation within the region considered. It is also shown that the electric field and Maxwell current density are not generally aligned.

Baginski, Michael Edward↗
NASA NTRS2015

Finite Element Modeling of the Posterior Eye in Microgravity

Microgravity experienced during spaceflight affects astronauts in various ways, including weakened muscles and loss of bone density. Recently, visual impairment and intracranial pressure (VIIP) syndrome has become a major concern for space missions lasting longer than 30 days. Astronauts suffering from VIIP syndrome have changes in ocular anatomical and visual impairment that persist after returning to earth. It is hypothesized that a cephalad fluid shift in microgravity may increase the intracranial pressure (ICP), which leads to an altered biomechanical environment of the posterior globe and optic nerve sheath (ONS).Currently, there is a lack of knowledge of how elevated ICP may lead to vision impairment and connective tissue changes in VIIP. Our goal was to develop a finite element model to simulate the acute effects of elevated ICP on the posterior eye and optic nerve sheath. We used a finite element (FE) analysis approach to understand the response of the lamina cribrosa and optic nerve to the elevations in ICP thought to occur in microgravity and to identify which tissue components have the greatest impact on strain experienced by optic nerve head tissues.

intraocular pressure↗
DOE OSTI2023

Thermofield Theory for Finite-Temperature Electronic Structure

Wave function methods have offered a robust, systematically improvable means to study ground-state properties in quantum many-body systems. Theories like coupled cluster and their derivatives provide highly accurate approximations to the energy landscape at a reasonable computational cost. Analogues of such methods to study thermal properties, though highly desirable, have been lacking because evaluating thermal properties involve a trace over the entire Hilbert space, which is a formidable task. Besides, excited-state theories are generally not as well studied as ground-state ones. In this mini-review, we present an overview of a finite-temperature wave function formalism based on thermofield dynamics to overcome these difficulties. Thermofield dynamics allows us to map the equilibrium thermal density matrix to a pure state, i.e., a single wave function, albeit in an expanded Hilbert space. Ensemble averages become expectation values over this so-called thermal state. Around this thermal state, we have developed a procedure to generalize ground-state wave function theories to finite temperatures. As explicit examples, we highlight formulations of mean-field, configuration interaction, and coupled cluster theories for thermal properties of Fermions in the grand-canonical ensemble. To assess the quality of these approximations, we also show benchmark studies for the one-dimensional Hubbard model, while comparing against exact results. We will see that the thermal methods perform similarly to their ground-state counterparts, while merely adding a prefactor to the asymptotic computational cost. Furthermore, they also inherit all the properties, good or bad, from the ground-state methods, signifying the robustness of our formalism and the scope for future development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Universal fine grained asymptotics of free and weakly coupled quantum field theory

We give a rigorous proof that in any free quantum field theory with a finite group global symmetry G, on a compact spatial manifold, at sufficiently high energy, the density of states ρ α (E) for each irreducible representation α of G obeys a universal formula as conjectured by Harlow and Ooguri. We further prove that this continues to hold in a weakly coupled quantum field theory, given an appropriate scaling of the coupling with temperature. This generalizes similar results that were previously obtained in (1 + 1)-D to higher spacetime dimension. We discuss the role of averaging in the density of states, and we compare and contrast with the case of continuous group G, where we prove a universal, albeit different, behavior.

Discrete Symmetries↗
DOE OSTI2025

Interactive multiscale modeling to bridge atomic properties and electrochemical performance in Li-CO 2 battery design

Li-CO 2 batteries are promising energy storage systems due to their high theoretical energy density and CO 2 fixation capability, relying on reversible Li 2 CO 3 /C formation during discharge/charge cycles. Here, we present a multiscale modeling framework integrating Density Functional Theory (DFT), Ab-Initio Molecular Dynamics (AIMD), classical Molecular Dynamics (MD), and Finite Element Analysis (FEA) to investigate atomic and cell-level properties. The considered Li-CO 2 battery consists of a lithium metal anode, an ionic liquid electrolyte, and a carbon cloth cathode with Sb 0.67 Bi 1.33 Te 3 catalyst. DFT and AIMD determined the electrical conductivities of Sb 0.67 Bi 1.33 Te 3 and Li 2 CO 3 using the Kubo–Greenwood formalism and studied the CO 2 reduction mechanism on the cathode catalyst. MD simulations calculated the CO 2 diffusion coefficient, Li + transference number, ionic conductivity, and Li + solvation structure. The FEA model, parameterized with atomistic simulation data, reproduced the available experimental voltage–capacity profile at 1 mA/cm 2 and revealed spatio-temporal variations in Li 2 CO 3 /C deposition, porosity, and CO 2 concentration dependence on discharge rates in the cathode. Accordingly, Li 2 CO 3 can form large and thin film deposits, leading to dispersed and local porosity changes at 0.1 mA/cm 2 and 1 mA/cm 2 , respectively. The capacity decreases exponentially from 81,570 mAh/g at 0.1 mA/cm 2 to 6200 mAh/g at 1 mA/cm 2 , due to pore clogging from excessive discharge product deposition that limits CO 2 transport to the cathode interior. Therefore, the performance of Li-CO 2 batteries can be improved by enhancing CO 2 transport, regulating Li 2 CO 3 deposition, and optimizing cathode architecture.

Battery performance↗
DOE OSTI2026

Bootstrap embedding for interacting electrons in phonon coherent-state mean field

Here, we develop a Fermi–Bose bootstrap embedding framework for the ground state of interacting electrons coupled to a phonon mean field. The method combines bootstrap embedding for correlated electrons with a self-consistent coherent-state mean-field treatment for phonons. This method models the interacting electron–phonon problem as a system of correlated electrons traveling in a self-consistently specified potential landscape, allowing for efficient treatment of large lattice systems. Convergence of the methods for fragment size and total system size is demonstrated for the one-dimensional Hubbard–Holstein model for up to 350 sites. Finite-size scaling is performed to extrapolate to the infinite system size. Benchmarking against the density matrix renormalization group for a small 8-site system at half- and quarter-filling shows an orders-of-magnitude runtime advantage. The comparison further reveals that the method performs best in regimes dominated by localization, such as the Mott insulating phase and the strong-coupling tiny polaron regime, where the local embedding ansatz is still valid. However, due to the mean-field treatment for phonons, we find limitations of our methods in the weakly coupled delocalized region and at the Peierls transition, where quantum phonon fluctuations and long-range kinetic correlations become substantial.

Islam, Shariful [North Carolina State University, ↗
DOE OSTI2021

Correlation Between Corrugation-Induced Flexoelectric Polarization and Conductivity of Low-Dimensional Transition Metal Dichalcogenides

The tunability of polar and semiconducting properties of low-dimensional transition metal dichalcogenides (TMDs) have propelled them to the forefront of fundamental and applied physical research. These materials can vary their electrophysical properties from nonpolar to ferroelectric, and from direct-band semiconducting to metallic. In addition to classical controlling factors, such as field effect, composition, and doping, new degrees of freedom emerge in TMDs due to the curvature-induced electron redistribution and the associated changes in electronic properties. Here we theoretically explore the elastic and electric fields, flexoelectric polarization and free charge density for a TMD nanoflake placed on a rough substrate with a sinusoidal corrugation profile. Finite element modelling results for different flake thickness and corrugation depth yield insights into the flexoelectric nature of the out-of-plane electric polarization and establish the unambiguous correlation between the polarization and static conductivity modulation. The modulation is caused by the coupling between the deformation potential and inhomogeneous elastic strains, which evolve in the TMD nanoflake due to the adhesion between the flake surface and corrugated substrate. We reveal a pronounced maximum in the thickness dependences of the electron and hole conductivity of MoS 2 and MoTe 2 nanoflakes placed on a corrugated substrate, which opens the way for the optimization of their geometry towards significant improvement in their polar and electronic properties, necessary for advanced applications in nanoelectronics and memory devices. Specifically, the obtained results can be useful for the development of nanoscale straintronic devices based on the bended MoS 2 , MoTe 2 , and MoSTe nanoflakes, such as diodes and bipolar transistors with a bending-controllable sharpness of p-n junctions.

42 ENGINEERING↗