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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
NASA NTRS2000

Hydrostatic Adjustment in Vertically Stratified Atmospheres

Hydrostatic adjustment due to diabatic heat in two nonisothermal atmospheres is examined. In the first case the temperature stratification is continuous; in the second case the atmosphere is composed of a warm, isothermal troposphere and a colder, isothermal semi-infinitely deep stratosphere.In both cases hydrostatic adjustment, to a good approximation, follows the pattern found in the Lamb problem (semi-infinitely deep. isothermal atmosphere): Initially we have acoustic waves with the kinetic energy increasing or decreasing at the expense of available elastic energy. After this initial period the acoustic waves evolve into acoustic-gravity waves with the kinetic, available potential and available elastic energies interacting with each other. Relaxation to hydrostatic balance occurs within a few oscillations. Stratification in an atmosphere with a continuous temperature profile affects primarily the shape and amplitude of the disturbances. In the two-layer atmosphere, a certain amount of energy is trapped in the tropospheric waveguide as disturbances reflect off the tropopause and back into the troposphere. With each internal reflection a portion of this trapped energy escapes and radiates to infinity.

Duffy, Dean G.↗
DOE OSTI2024

Novel ceramic capacitors with ultrahigh energy density and efficiency (Final Technical Report)

Antiferroelectric ceramics are a special class of material that have shown great potential as the dielectric in electrical capacitors due to their high energy- and power-density. During each charge-discharge cycle, the ceramic undergoes transformation to a ferroelectric phase and resumes its antiferroelectric phase. The hysteresis associated with the transitions leads to a mediocre energy efficiency and service lifetime of antiferroelectric capacitors and, hence, their almost absence in commercial products. Under the support of this research project, we first formulated a universal lattice-compatibility theory that included electrostatic polarization energy along with elastic energy and thermal energy to understand the origin of the hysteresis in antiferroelectric oxides. Guided by this compatibility theory, we conducted high-throughput density functional theory (DFT) calculations to assess chemical modifiers and their effect on crystal structures of 400+ PbZrO 3 -based compositions. Down-selected compositions were experimentally validated for their suppressed hysteresis and higher energy efficiency. The verified low-hysteresis compositions were then expanded to an antiferroelectric ceramic library with nearly 500 new compositions (more than 1,500 samples) using high-throughput experiments involving ceramic synthesis and property screening. The large quantity of data generated (theory and experimental) in these tasks were processed by machine-learning techniques and identified trends were fed to the next iteration. In the end, we successfully discovered four compositions with near-zero hysteresis, yielding a world-record energy efficiency of 98.2% at an energy density of 3.0 J/cm 3 . Furthermore, our antiferroelectric ceramic capacitor reaches 79.5 million charge-discharge cycles lifetime, a factor of 80 enhancement over previous antiferroelectric ceramics with large hysteresis. These research accomplishments have not only met the milestones set in the SOPO, but also led to two patent filings, three journal publications (one of them was in Advanced Materials, impact factor 29.4), and nine oral presentations at various venues. Through the course of the project, three postdocs, four Ph.D. students, and one M.S. student were trained. In short, our project established a new methodology in searching next-generation functional ceramics on the fundamental side and discovered several high-efficiency antiferroelectric compositions for capacitors on the applied side. Once fabricated into the multilayer form for commercial applications, these ceramic capacitors can potentially enable the high temperature high power density DC-link capacitors that are critical for the next generation inverters in electric vehicles. The project also significantly contributed to the nation’s workforce development in the STEM fields.

36 MATERIALS SCIENCE↗
NASA NTRS1990

Thickness and orientational design for a maximum stiff membrane

Recent results from sensitivity analysis for strain energy with anisotropic elasticity are applied to thickness and orientational design of laminated membranes. Primarily, the first order gradients of the total elastic energy are used in an optimality criteria based method. This traditional method is shown to give slow convergence with respect to design parameters, although the convergence of strain energy is very good. To get a deeper insight into this rather general characteristic, second order derivatives are included and it is shown how they can be obtained by first order sensitivity analysis. Examples of only thickness design, only orientational design, and combined thickness--orientational design are presented.

Pedersen, Pauli↗
NASA NTRS1989

Energy in elastic fiber embedded in elastic matrix containing incident SH wave

A single elastic fiber embedded in an infinite elastic matrix is considered. An incident plane SH wave is assumed in the infinite matrix, and an expression is derived for the total energy in the fiber due to the incident SH wave. A nondimensional form of the fiber energy is plotted as a function of the nondimensional wavenumber of the SH wave. It is shown that the fiber energy attains maximum values at specific values of the wavenumber of the incident wave. The results obtained here are interpreted in the context of phenomena observed in acousto-ultrasonic experiments on fiber reinforced composite materials.

Williams, James H., Jr.↗
DOE OSTI2021

Clarifying the definition of ‘transonic’ screw dislocations

We report a number of recent Molecular Dynamics (MD) simulations have demonstrated that screw dislocations in face centred cubic (fcc) metals can achieve stable steady state motion above the lowest shear wave speed (v shear ) which is parallel to their direction of motion (often referred to as transonic motion). This is in direct contrast to classical continuum analyses which predict a divergence in the elastic energy of the host material at a crystal geometry dependent ‘critical’ velocity v crit . Within this work, we first demonstrate through analytic analyses that the elastic energy of the host material diverges at a dislocation velocity (v crit ) which is greater than v shear , i.e. v crit >v shear . We argue that it is this latter derived velocity (v crit ) which separates ‘subsonic’ and ‘supersonic’ regimes of dislocation motion in the analytic solution. In addition to our analyses, we also present a comprehensive suite of MD simulation results of steady state screw dislocation motion for a range of stresses and several cubic metals at both cryogenic and room temperatures. At room temperature, both our independent MD simulations and the earlier works find stable screw dislocation motion only below our derived v crit . Nonetheless, in real-world polycrystalline materials v crit cannot be interpreted as a hard limit for subsonic dislocation motion. In fact, at very low temperatures our MD simulations of Cu at 10 Kelvin confirm a recent claim in the literature that true ‘supersonic’ screw dislocations with dislocation velocities v>v crit are possible at very low temperatures.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1961

A Study of the Free Oscillations of the Earth

Published observations on the toroidal oscillations of the earth are critically reviewed. A supplementary analysis of the record obtained by the Lamont strain seismometer is presented. Eleven toroidal modes are identified, and it is concluded that the periods are known to within 1 per cent. A perturbation scheme involving the ratio of the angular velocity of the earth to the resonant frequency is used in calculating the effects due to the rotation of the earth on the resonant frequency. The free oscillations are viewed as a superposition of traveling waves. In a nonrotating system two traveling waves combine to produce a stationary standing wave. In a rotating system, the rotation distinguishes between waves that travel in the direction of rotation and those that travel in the opposite direction. Rotation removes a degeneracy and results in a splitting of a spectral peak of order l into 2 times l plus 1 peaks. The fractional displacement in frequency for the lowest-order toroidal oscillations is 1/206 and of the same order as the Q of the peak, so that splitting will probably not be observed in the toroidal oscillations. Viewed locally, rotation causes a particle to precess about a direction parallel to the axis of rotation. This precession will cause a variation of amplitude with time if the motion is recorded by an instrument with an anisotropic response function. Care is therefore needed in studying the time decay of a given spectral peak. Rotation also couples the normal coordinates so that a motion that is initially purely horizontal will develop a vertical component. It is expected that vertical seismometers should record particle motion with the toroidal frequencies. The perturbations of the toroidal oscillations due to core-mantle interaction are treated in detail. An exact expression is obtained for the rate of energy dissipated by a finitely conducting plate oscillating across a magnetic field. The energy dissipated at the core-mantle boundary due to viscous and hydromagnetic coupling is shown to be insignificant as compared with the energy dissipated within the mantle. The toroidal magnetic field leaking into the lower mantle combines with the dipole field, resulting in a stress on the mantle, tending to stiffen the lower boundary. The stress is of sufficient magnitude to produce a displacement toward higher frequency in the lower-order toroidal oscillations. Observations on the (sub 0) T (sub 2) oscillations lead to an estimate of the toroidal magnetic field in the lower mantle. A calculation of elastic energy in the low-order oscillations suggests a value of 10 (sup 18) ergs per cycles per hour for the energy density at low frequencies in the Chilean earthquake. Each mode of oscillation has a characteristic radial distribution of elastic energy associated with it. This distribution determines which parts of the earth contribute most heavily in determining a particular resonant frequency. The distribution of energy for the lower 17 modes for a homogeneous and a Gutenberg model earth is calculated. The resonant frequencies for models of the earth based on the Gutenberg and Lehmann distribution of elastic properties are presented. It is shown that the Gutenberg model earth fits the observations more closely than the Lehmann model and that a slight alteration of the Gutenberg model gives a significantly better fit to the observations. The alteration involves a lower shear-wave velocity in the lower mantle while the Gutenberg velocity distribution is maintained in the upper mantle. Various studies of the earth's oscillations coupled with surface-wave investigations substantiate Gutenberg's hypothesis of a layer of low velocity in the upper mantle. The physical conditions required for the formation of a region of low velocity are examined in detail. The results confirm Birch's earlier statement that a temperature gradient in excess of 6 degrees to 7 degrees per kilometer is needed to produce a decrease in velocity. The low-velocity layer does not require that the temperature approach or exceed the melting temperature. If tile upper mantle is homogeneous, the region of lower velocity should commence at the base of the crust and extend to 150 kilometers under the oceans and about 100 kilometers under continental regions. The distribution of thermal conductivity and radioactivity consistent with the low-velocity layer is also considered.

MacDonald, Gordon J. F.↗
DOE OSTI2020

Low-Energy Electron Elastic Total Cross Sections for Ho, Er, Tm, Yb, Lu, and Hf Atoms

The robust Regge-pole methodology wherein is fully embedded the essential electron-electron correlation effects and the vital core polarization interaction has been used to explore negative ion formation in the large lanthanide Ho, Er, Tm, Yb, Lu, and Hf atoms through the electron elastic total cross sections (TCSs) calculations. These TCSs are characterized generally by dramatically sharp resonances manifesting ground, metastable, and excited negative ion formation during the collisions, Ramsauer-Townsend minima, and shape resonances. The novelty and generality of the Regge-pole approach is in the extraction of the negative ion binding energies (BEs) of complex heavy systems from the calculated electron TCSs. The extracted anionic BEs from the ground state TCSs for Ho, Er, Tm, Yb, Lu, and Hf atoms are 3.51 eV, 3.53 eV, 3.36 eV, 3.49 eV, 4.09 eV and 1.68 eV, respectively. The TCSs are presented and the extracted from the ground; metastable and excited anionic states BEs are compared with the available measured and/or calculated electron affinities. We conclude with a remark on the existing inconsistencies in the meaning of the electron affinity among the various measurements and/or calculations in the investigated atoms and make a recommendation to resolve the ambiguity.

Felfli, Zineb↗
DOE OSTI2021

SISGR: Chemomechanics of Far-From-Equilibrium Interfaces (COFFEI)

Portable, reliable, and deployable devices for energy storage and conversion require fundamental changes in design of solid-state composites comprising ceramics and metals. These materials comprise the electrodes and electrolytes of next-generation solid-oxide fuel cells and all solid-state batteries, forming solid-state functional composites. The advent of solid-state batteries – which replace liquid electrolytes with solid electrolytes capable of lithium ion transport for reliable energy storage in portable batteries – and the increased demand space for all solid-state fuel cells capable of oxygen reduction at intermediate temperatures remain important challenges for improved material stability and decreased system cost. However, little is understood about three fundamental facets of materials that enable such solid-state energy applications. First, how do such materials deform, fracture, or delaminate under operando conditions? Second, how does such mechanical deformation limit or facilitate electronic and ionic transport within and across such material interfaces? Third, how we can predictably design interface-rich composites to engineer both structural and electrochemical stability? This COFFEI Group comprised expertise from Materials Science & Engineering and Nuclear Science & Engineering to integrate unique in situ experiments, simulations, and fabricated interfaces that address these fundamental questions in solid-state interfaces of nanoscale composites that will guide solid-state electrochemistry, transport kinetics, and mechanical deformation for nonstoichiometric materials that enable such applications. In particular, we built on COFFEI’s understanding of chemomechanical coupling among defect concentrations, ionic transport, electron transport, and stored elastic energy that is particularly acute in the far-from-equilibrium conditions typical of energy device applications. By tailoring our focus to solid-state interfaces, we addressed these important issues by (a) developing and applying advanced in situ and ex situ characterization tools to characterize model materials and interfaces synthesized with molecular-level control, under both laboratory-controlled and extreme environments representative of energy device operation; and (b) employing computational modeling and simulation frameworks to predict transport mechanisms, reactivity and stability of these model materials and interfaces under significant chemical strains typical of energy device operation. Recent progress provided insights to additional materials systems and electrochemomechanical fatigue and fracture that were not fully envisioned when the program was initiated. Specifically, in the final three years of COFFEI we pursued two integrated thrusts, with complementary focus. Thrust I focused on failure-resistant electrochemomechanical composites, while Thrust II focused on strain-modulated conductivity and reactivity across interfaces. In contrast to our initial COFFEI focus, these thrusts concentrated wholly on solid-state material interfacial interactions and included greater integration of multiscale visualization including in situ electron microscopy of strained structures/interactions and mesoscale simulations. Successful development of functionally superior and long-lived battery and fuel cell systems and stress adaptable oxides requires a deeper, fundamental understanding of the coupling among the historically important subfields of solid-state electrochemistry, transport kinetics, and mechanical deformation for nonstoichiometric metal oxide electrodes. In this program, the understanding and the application of chemomechanical coupling of defect concentrations, ionic transport, electro-catalytic activity and stored elastic energy, particularly acute in the far-from-equilibrium conditions typical of energy device applications, are being refined and implications for device operation clarified, including for miniaturized solid-state batteries and fuel cells.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Low-Energy Electron Elastic Collisions with Actinide Atoms Am, Cm, Bk, Es, No and Lr: Negative-Ion Formation

The rigorous Regge-pole method is used to investigate negative-ion formation in actinide atoms through electron elastic total cross sections (TCSs) calculation. The TCSs are found to be characterized generally by negative-ion formations, shape resonances and Ramsauer-Townsend(R-T) minima, and they exhibit both atomic and fullerene molecular behavior near the threshold. Additionally, a polarization-induced metastable cross section with a deep R-T minimum is identified near the threshold in the Am, Cm and Bk TCSs, which flips over to a shape resonance appearing very close to the threshold in the TCSs for Es, No and Lr. We attribute these new manifestations to size effects and orbital collapse significantly impacting the polarization interaction. From the TCSs unambiguous and reliable ground, metastable and excited states negative-ion binding energies (BEs) for Am−, Cm−, Bk−, Es−, No− and Lr− anions formed during the collisions are extracted and compared with existing electron affinities (EAs) of the atoms. The novelty of the Regge-pole approach is in the extraction of the negative-ion BEs from the TCSs. We conclude that the existing theoretical EAs of the actinide atoms and the recently measured EA of Th correspond to excited anionic BEs.

Msezane, Alfred Z. (ORCID:0000000212485661)↗
DOE OSTI2021

Thermodynamic analysis of hydrogel swelling in aqueous sodium chloride solutions

Here, a comprehensive thermodynamic model is presented for swelling and salt partitioning of poly (n-isopropyl acrylamide) hydrogels in aqueous sodium chloride (NaCl) solutions at 298 K. Together with a Helmholtz energy expression for network elastic energy, a modified electrolyte Nonradom Two-Liquid activity coefficient model is used to represent both the long-range electrostatic interactions and the short-range van der Waals interactions present in the gel phase. The model parameters include one network parameter per hydrogel system plus two binary parameters per interaction pair in the polymer–solvent-salt systems. With semiquantitave agreement with experimental data for both hydrogel swelling and salt partitioning up to salt saturation, the analysis suggests the ion hydration between NaCl and water is the root cause for hydrogel deswelling in aqueous NaCl solution at high NaCl concentrations, i.e., NaCl weight fraction >0.03. On the other hand, the strong repulsive interaction between NaCl and hydrogel polymer is the dominant factor for salt partitioning.

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

Nanometer-Scale Acoustic Wave Packets Generated by Stochastic Core-Level Photoionization Events

We demonstrate that the absorption of femtosecond hard x-ray pulses excites quasispherical, high-amplitude, and high-wave-vector coherent acoustic phonon wave packets using an all hard-x-ray pump-probe scattering experiment. The time- and momentum-resolved diffuse scattering signal is consistent with an ensemble of 3D strain wave packets induced by the rapid electron cascade dynamics following photoionization at uncorrelated excitation centers. We quantify key parameters of this process, including the localization size of the stress field and the photon energy conversion efficiency into elastic energy. The parameters are determined by the photoelectron and Auger electron cascade dynamics, as well as the electron-phonon interaction. In particular, we obtain the localization size of the observed strain wave packet to be 1.5 and 2.5 nm for bulk SrTiO 3 and KTaO 3 single crystals, respectively. The results provide crucial information on the mechanism of x-ray energy deposition into matter and shed light on the shortest collective length scales accessible to coherent acoustic phonon generation using x-ray excitation. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
NASA NTRS1976

An experimental method to obtain the elastic strain energy function from torsion-tension tests

It is shown that by employing a torsion-tension test, it is possible to have a complete mapping near the origin of the two principal strain invariants associated with the rate of change of the strain energy function. However, the mathematical representation of the twist moment and normal forces vs strain and the strain energy function are complex. This problem is solved by using a set of solid cylindrical bars with different diameters such that the difference in diameter of two successive bars is small. The stress-strain equations can be grossly oversimplified by considering differences in twist moment and normal force as a function of difference in radius.

Peng, S. T. J.↗
DOE OSTI2023

An interplay between a hydrogen atmosphere and dislocation characteristics in BCC Fe from time-averaged molecular dynamics

The interplay between hydrogen and dislocations (e.g., core and elastic energies, and dislocation–dislocation interactions) has implications on hydrogen embrittlement but is poorly understood. Continuum models of hydrogen enhanced local plasticity have not considered the effect of hydrogen on dislocation core energies. Energy minimization atomistic simulations can only resolve dislocation core energies in hydrogen-free systems because hydrogen motion is omitted so hydrogen atmosphere formation can’t occur. Additionally, previous studies focused more on face-centered-cubic than body-centered-cubic metals. Discrete dislocation dynamics studies of hydrogen–dislocation interactions assume isotropic elasticity, but the validity of this assumption isn’t understood. Here, we perform time-averaged molecular dynamics simulations to study the effect of hydrogen on dislocation energies in body-centered-cubic iron for several dislocation character angles. We see atmosphere formation and highly converged dislocation energies. We find that hydrogen reduces dislocation core energies but can increase or decrease elastic energies of isolated dislocations and dislocation–dislocation interaction energies depending on character angle. We also find that isotropic elasticity can be well fitted to dislocation energies obtained from simulations if the isotropic elastic constants are not constrained to their anisotropic counterparts. These results are relevant to ongoing efforts in understanding hydrogen embrittlement and provide a foundation for future work in this field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2007

Dynamics of Nanoscale Grain-Boundary Decohesion in Aluminum by Molecular-Dynamics Simulation

The dynamics and energetics of intergranular crack growth along a flat grain boundary in aluminum is studied by a molecular-dynamics simulation model for crack propagation under steady-state conditions. Using the ability of the molecular-dynamics simulation to identify atoms involved in different atomistic mechanisms, it was possible to identify the energy contribution of different processes taking place during crack growth. The energy contributions were divided as: elastic energy, defined as the potential energy of the atoms in fcc crystallographic state; and plastically stored energy, the energy of stacking faults and twin boundaries; grain-boundary and surface energy. In addition, monitoring the amount of heat exchange with the molecular-dynamics thermostat gives the energy dissipated as heat in the system. The energetic analysis indicates that the majority of energy in a fast growing crack is dissipated as heat. This dissipation increases linearly at low speed, and faster than linear at speeds approaching 1/3 the Rayleigh wave speed when the crack tip becomes dynamically unstable producing periodic dislocation bursts until the crack is blunted.

Yamakov, V.↗
DOE OSTI2025

Towards a Deeper Fundamental Understanding of (Al,Sc)N Ferroelectric Nitrides

Density functional theory (DFT) calculations, within the virtual crystal alloy approximation, are performed, along with the development of a Landau-type model employing a symmetry-allowed analytical expression of the internal energy and having parameters determined from first principles, to investigate properties and energetics of Al1-xScxN ferroelectric nitrides in their hexagonal forms. These DFT computations and this model predict the existence of two different types of minima, namely, the fourfold-coordinated wurtzite (WZ) polar structure and a five-fold coordinated paraelectric hexagonal phase (denoted as H5), for any Sc composition up to 40%. The H5 minimum progressively becomes the lowest-energy state within hexagonal symmetry as the Sc concentration increases from 0 to 0.4. Furthermore, the model points to several key findings. Examples include the crucial role of the coupling between polarization and strains to create the WZ minimum, in addition to polar and elastic energies, and that the origin of the H5 state overcoming the WZ phase as the global minimum within hexagonal symmetry when increasing the Sc composition mostly lies in the compositional dependency of only two parameters-one linked to the polarization and another one being purely elastic in nature. Other examples are that forcing Al1-xScxN systems to have no or a weak change in lattice parameters when heating them allows us to reproduce their finite-temperature polar properties well and that a value of the axial ratio close to that of the ideal WZ structure implies a large polarization at low temperatures but not necessarily at high temperatures because of the ordered-disordered character of the temperature-induced formation of the WZ state. Such findings should allow for a better fundamental understanding of (Al,Sc)N ferroelectric nitrides, which may be used to design efficient devices having, e.g., low operating voltages.

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

Computational modeling of phononic pseudocrystal isolators

Methods for the efficient computational prediction of the performance of phononic pseudocrystals (structured materials capable of blocking extraordinary ranges of frequency) in COMSOL and other comparable finite element method codes are set forth. These methods include boundary conditions that make possible halving the size of the computational domain. Also included is an introduction of elastic energy density methods for assessing the extinction of elastic waves within the patterned region.

Swift, Stephen Hales↗
DOE OSTI2021

Deformed waveshape of quantum oscillation in magnetocaloric effect for layered organic superconductor.

Magnetocaloric effect for a layered organic superconductor beta ''-(BEDT-TTF)(2)SF5CH2CF2SO3 has been investigated. At low magnetic fields, a sinusoidal quantum oscillation, arising from a closed Fermi surface, is observed. As the field increases, the waveshape of the oscillation is strongly deformed and then sharp peaks emerge. The total energy including the Landau quantized states and the elastic energy of the leads holding the sample is calculated as a function of field strength and angle, and the minimum total energy, which determines the sample angle, is obtained as a function of field. The calculated results clarify that the deformation of the quantum oscillation is ascribed to a tilting effect of the sample by the magnetic torque.

Sugiura, Shiori↗