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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

DFT-based insight into finite-temperature properties of ferroelectric perovskites with lone-pair: the case of CsGeX 3 (X = Cl, Br, I)

Ferroelectrics remain in the focus of scientific attention for decades owing to their fundamental and practical appeal. Recently, ferroelectricity has been demonstrated in semiconducting halide perovskites (Zhang et al 2022 Sci. Adv. 8 eabj5881), offering both a rare combination of ferroelectricity and semiconductivity in the same material and a possible alternative to the prevailing perovskite oxide ferroelectrics. We propose a route to simulating such materials at finite temperatures capable of reproducing key experimental and first-principle data, such as Curie temperature, phase transition sequence, spontaneous polarization, and soft mode frequencies. The key methodological finding is the superior performance of hybrid exchange correlation functionals in parametrization of effective Hamiltonians for ferroelectrics with lone pair. The parametrization for effective Hamiltonians for CsGeX 3 (X = Cl, Br, I) is reported. The application of methodology to study polarization reversal in CsGeX 3 allows for the development of a ‘minimalistic’ model for polarization reversal in ferroelectrics that provides an insight into the mechanisms of polarization reversal and its key features, such as the relationship between the coercive field, temperature, and AC field frequency. Importantly, the model reveals the origin of the well-known and ever-puzzling overestimation of coercive fields in computations. Furthermore, we report a variety of finite-temperature properties of CsGeX 3 ferroelectrics, such as dielectric susceptibility, pyroelectric coefficients, and energy storage density, which reveal that these halide perovskites possess properties comparable to their oxide counterparts. Here, we believe that our work provides significant methodological advancements, deepens fundamental understanding of ferroelectrics, and reveals the potential of halide perovskite ferroelectrics.

effective Hamiltonian↗
NASA NTRS1986

Input impedance of a probe-fed circular microstrip antenna with thick substrate

A method of computing the input impedance for the probe fed circular microstrip antenna with thick dielectric substrate is presented. Utilizing the framework of the cavity model, the fields under the microstrip patch are expanded in a set of modes satisfying the boundary conditions on the eccentrically located probe, as well as on the cavity magnetic wall. A mode-matching technique is used to solve for the electric field at the junction between the cavity and the coaxial feed cable. The reflection coefficient of the transverse electromagnetic (TEM) mode incident in the coaxial cable is determined, from which the input impedance of the antenna is computed. Measured data are presented to verify the theoretical calculations. Results of the computation of various losses for the circular printed antenna as a function of substrate thickness are also included.

Davidovitz, M.↗
NASA NTRS2012

Increased Accuracy in the Measurement of the Dielectric Constant of Seawater at 1.413 GHz

This paper describes the latest results for the measurements of the dielectric constant at 1.413 GHz by using a resonant cavity technique. The purpose of these measurements is to develop an accurate relationship for the dependence of the dielectric constant of sea water on temperature and salinity which is needed by the Aquarius inversion algorithm to retrieve salinity. Aquarius is the major instrument on the Aquarius/SAC-D observatory, a NASA/CONAE satellite mission launched in June of20ll with the primary mission of measuring global sea surface salinity to an accuracy of 0.2 psu. Aquarius measures salinity with a 1.413 GHz radiometer and uses a scatterometer to compensate for the effects of surface roughness. The core part of the seawater dielectric constant measurement system is a brass microwave cavity that is resonant at 1.413 GHz. The seawater is introduced into the cavity through a capillary glass tube having an inner diameter of 0.1 mm. The change of resonance frequency and the cavity Q value are used to determine the real and imaginary parts of the dielectric constant of seawater introduced into the thin tube. Measurements are automated with the help of software developed at the George Washington University. In this talk, new results from measurements made since September 2010 will be presented for salinities 30, 35 and 38 psu with a temperature range of O C to 350 C in intervals of 5 C. These measurements are more accurate than earlier measurements made in 2008 because of a new method for measuring the calibration constant using methanol. In addition, the variance of repeated seawater measurements has been reduced by letting the system stabilize overnight between temperature changes. The new results are compared to the Kline Swift and Meissner Wentz model functions. The importance of an accurate model function will be illustrated by using these model functions to invert the Aquarius brightness temperature to get the salinity values. The salinity values will be compared to co-located in situ data collected by Argo buoys.

Zhou, Y.↗
DOE OSTI2021

Phonon Screening of Excitons in Semiconductors: Halide Perovskites and Beyond

The ab initio Bethe-Salpeter equation (BSE) approach, an established method for the study of excitons in materials, is typically solved in a limit where only static screening from electrons is captured. Here, we generalize this framework to include dynamical screening from phonons at lowest order in the electron-phonon interaction. We apply this generalized BSE approach to a series of inorganic lead halide perovskites, CsPbX 3 , with X=Cl, Br, and I. We find that inclusion of screening from phonons significantly reduces the computed exciton binding energies of these systems. By deriving a simple expression for phonon screening effects, we reveal general trends for their importance in semiconductors and insulators, based on a hydrogenic exciton model. We demonstrate that the magnitude of the phonon screening correction in isotropic materials can be reliably predicted using four material specific parameters: the reduced effective mass, static and optical dielectric constants, and frequency of the most strongly coupled longitudinal-optical phonon mode. Finally, this framework helps to elucidate the importance of phonon screening and its relation to excitonic properties in a broad class of semiconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1973

Dual-frequency bistatic-radar investigations of the moon with Apollos 14 and 15.

Simultaneous 13- and 116-cm wavelength radio transmissions from the Apollo 14 and 15 spacecraft were received on the earth after reflection from the lunar surface. The received data were processed to obtain complete polarization and power spectra of the echo signal; the ellipticity, orientation, and magnitude of the deterministically polarized part were obtained as a function of frequency. The polarized parts of the echo spectra were then reduced according to the theory of quasi-specular scattering from a gently undulating surface. The unpolarized portions of the echo spectra were associated with a diffuse scattering mechanism. Within Mare Serenitatis and Oceanus Procellarum, the 13-cm data follow a classical Fresnel reflection curve corresponding to relative dielectric constant epsilon = 3.1 plus or minus 0.1. Over most of these same areas, the 116-cm data are consistent with this value of relative dielectric constant. In some areas, however, notably between Reiner and Hevelius, there are marked deviations from the reflectivities predicted for epsilon = 3.1. These results cannot be explained on the basis of simple models employing contiguous, semiinfinite, dielectric interfaces.

Tyler, G. L.↗
NASA NTRS1997

Coherent Effects in Microwave Backscattering Models for Forrest Canopies

In modeling forest canopies, several scattering mechanisms are taken into account: (1) volume scattering; (2) surface-volume interaction; and (3) surface scattering from forest floor. Depending on the structural and dielectric characteristics of forest canopies, the relative contribution of each mechanism in the total backscatter signal of an imaging radar can vary. In this paper, two commonly used first-order discrete scattering models, distorted born approximation (DBA) and radiative transfer (RT) are used to simulate the backscattered power received by polarimetric radars at P-, L-, and C-bands over coniferous and deciduous forests. The difference between the two models resides on the coherent effect in the surface-volume interaction terms. To demonstrate this point, the models are first compared based on their underlying theoretical assumptions and then according to simulation results over coniferous and deciduous forests. It is shown that by using the same scattering functions for various components of trees (i.e., leaf, branch, stem), the radiative transfer and distorted Born models are equivalent, except in low frequencies, where surface-volume interaction terms may become important, and the coherent contribution may be significant. In this case, the difference between the two models can reach up to 3 dB in both co-polarized and cross-polarized channels, which can influence the performance of retrieval algorithms.

Saatchi, Sasan S.↗
NASA NTRS2017

Small Ion Channel Linking Molecular Simulations and Electrophysiology

Ion channels are pore-forming protein assemblies that mediate the transport of small ions across cell membranes. Otherwise, membrane bilayers would be almost impermeable to ions incapable to traverse the low dielectric constant, hydrophobic membrane core. Ion channels are ubiquitous to all life forms. In humans and other higher organisms they play the central role in conducting nerve impulses, cardiac functions, muscle contraction and apoptosis. On the other extreme of biological complexity, viral ion channels (viroporins) influence many stages of the virus infection cycle either through regulating virus replication, such as entry, assembly and release or modulating the electrochemical balance in the subcellular compartments of host cells. Ion channels were crucial components of protocells. Their emergence facilitated adaptation of nascent life to different environmental conditions. The earliest ion channels must have been much simpler than most of their modern ancestors. Viral channels are among only a few naturally occurring models to study the structure, function and evolution of primordial channels. Experimental studies of these properties are difficult and often unreliable. In principle, computational methods, and molecular dynamics (MD) simulations in particular, can aid in providing information about both the structure and the function of ion channels. However, MD suffers from its own problems, such as inability to access sufficiently long time scales or limited accuracy of force fields. It is, therefore, essential to determine the reliability of MD simulations. We propose to do so on the basis of two criteria. One is channel stability on time scales that extend for several microseconds or longer. The other is the ability to reproduce the measured ionic conductance as a function of applied voltage. If both the stability and the calculated ionic conductance are satisfactory it will greatly increase our confidence that the structure and the function of a channel are described sufficiently accurately. To our knowledge, long time scale stability (approx.10 micro-sec) and the correct electrophysiology have been shown so far for only one channel - the synthetic LS3 hexamer). In this presentation, this approach will be discussed in application to two viral channels - Vpu, encoded by the HIV-1 genome and p7 of hepatitis C.

Pohorille, Andrzej↗
DOE OSTI2023

Algorithm Theoretical Basis Document For PreMevE 2.0 Model

Man-made satellites operating in medium- and high-altitude Earth orbits are continuously exposed to hazardous space radiation originated from different sources. Among them, one major contributor is the relativistic electron population—with kinetic energies comparable to or larger than their rest energy of 0.511 Megaelectron-volt (MeV)—trapped inside Earth’s outer Van Allen belt. Owing to their high penetration capability, these MeV electrons are difficult to be fully stopped by normal shielding. Particularly, during MeV electron events when electron intensities across the outer belt are greatly elevated to sustaining high levels—up to 10 3 - 10 4 times as observed in the geosynchronous (GEO) orbit and low-Earth-orbits (LEOs), space-borne electronic systems with inadequate hardening are susceptible to deep-dielectric charging and discharging phenomenon caused by those electrons, and thus may suffer severe damages or even stop functioning. Therefore, protecting critical space infrastructures from harsh space weather conditions– including MeV electron events – has high priority for many space sectors, such as the aerospace industry, service providers and government agencies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Control of work functions of nanophotonic components

Work function is an essential material’s property playing important roles in electronics, photovoltaics, and more recently, in nanophotonics. We have studied effects of organic, and inorganic dielectric materials on work functions of Au films in single layered, and multilayered structures. We found that measured work function of metallic surfaces can be affected by dielectric materials situated 10–100 nm away from the metallic surface. We have found that, (i) the glass underneath ~ 50 nm gold slab reduces the work function of gold, (ii) Rh590:PMMA increases the work function of a gold film deposited on top of the polymer, and (iii) reduces it if Rh590:PMMA is deposited on top of Au. (iv) With increase of the Rh590 concentration in PMMA, n, the work function first decreases (at n < 64 g/l), and then increases (at n > 64 g/l). (v) The work function of a Fabry–Perot cavity or an MIM waveguide is almost the same as that of single Au films of comparable thickness. The experimental results can be qualitatively explained in terms of a simple model taking into account adhesion of charged molecules to a metallic surface, and formation of a double layer of charges accelerating or decelerating electrons exiting the metal and decreasing or increasing the work function.

36 MATERIALS SCIENCE↗
DOE OSTI2023

X-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula

Here, we study ab initio approaches for calculating x-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula that expresses the inelastic contribution in terms of the dielectric function. We study the electronic dynamic structure factor computed from the Mermin dielectric function using an ab initio electron-ion collision frequency in comparison to computations using a linear-response time-dependent density functional theory (LR-TDDFT) framework for hydrogen and beryllium and investigate the dispersion of free-free and bound-free contributions to the scattering signal. A separate treatment of these contributions, where only the free-free part follows the Mermin dispersion, shows good agreement with LR-TDDFT results for ambient-density beryllium, but breaks down for highly compressed matter where the bound states become pressure ionized. LR-TDDFT is used to reanalyze x-ray Thomson scattering experiments on beryllium demonstrating strong deviations from the plasma conditions inferred with traditional analytic models at small scattering angles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1989

Radiative transfer theory for active remote sensing of a forested canopy

A canopy is modeled as a two-layer medium above a rough interface. The upper layer stands for the forest crown, with the leaves modeled as randomly oriented and distributed disks and needles and the branches modeled as randomly oriented finite dielectric cylinders. The lower layer contains the tree trunks, modeled as randomly positioned vertical cylinders above the rough soil. Radiative-transfer theory is applied to calculate EM scattering from such a canopy, is expressed in terms of the scattering-amplitude tensors (SATs). For leaves, the generalized Rayleigh-Gans approximation is applied, whereas the branch and trunk SATs are obtained by estimating the inner field by fields inside a similar cylinder of infinite length. The Kirchhoff method is used to calculate the soil SAT. For a plane wave exciting the canopy, the radiative-transfer equations are solved by iteration to the first order in albedo of the leaves and the branches. Numerical results are illustrated as a function of the incidence angle.

Karam, M. A.↗
DOE OSTI2025

Strain Effects in SrHfO 3 Films Grown by Hybrid Molecular Beam Epitaxy

Perovskite oxide heterostructures host a large number of interesting phenomena such as ferroelectricity, which are often driven by octahedral distortions in the crystal that may induce polarization. SrHfO 3 (SHO) is a perovskite oxide with a pseudocubic lattice parameter of 4.08 Å that previous density functional theory (DFT) calculations suggest can be stabilized in a ferroelectric P4mm phase when stabilized with sufficient compressive strain. Additionally, it is insulating and possesses a large band gap and a high dielectric constant, making it an ideal candidate for oxide electronic devices. Here, to test the viability of epitaxial strain as a driver of ferroic phase transitions, SHO films were grown by hybrid molecular beam epitaxy (hMBE) with a tetrakis(ethylmethylamino)hafnium(IV) source on GdScO 3 and TbScO 3 substrates. Strained SHO phases were characterized using X-ray diffraction, X-ray absorption spectroscopy, and scanning transmission electron microscopy to determine the space group of the strained films, with the results compared to those of DFT-optimized models of phase stability versus strain. Contrary to past reports, we find that compressively strained SrHfO 3 undergoes octahedral tilt distortions without associated ferroelectric polarization and most likely takes on the I4/mcm phase with the a 0 a 0 c – tilt pattern.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

AMPPED LDRD: Advanced Models of the Physics & Phenomena of Electrical Discharge.

This Laboratory Directed Research and Development (LDRD) project aimed at addressing an unmet need for physics-based models that enable prediction of electrical breakdown in the presence of high voltage gradients and real-world environments. This project focused on understanding coupled plasma-surface feedback phenomena critical to electrical discharge processes and design of breakdown voltages, breakdown times, and breakdown paths. New secondary electron emission and coupled plasma-surface measurement methods and models were developed. Highly reproducible discharge experiments were developed to provide current-voltage data as a function of time, and methods were developed to condition electrodes for predictable discharge. To assess plasma-surface feedback mechanisms, new surface physics capabilities, including measurement systems for local and global photoemission yield and ion-induced secondary electron emission yield were developed. Discharge models were developed to incorporate these yields for predicting discharge behavior to understand influence of surface physics on discharge current and time evolution, and methods to accelerate these simulations were demonstrated. A key finding was that the initiation process of a non-vacuum discharge appears highly dependent on photoemission at the cathode. Advanced diagnostics were developed, including spatial electrical field imaging, spectroscopy of plasmas, and high-speed imaging of discharge event s in metal and dielectric environments. These diagnostics and improved electrical models are a step toward enabling quantitative design margins, assurance of safety architectures, and implementation of novel materials and technologies for wide ranging energy and electronics applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Modeling Liquid Water by Climbing up Jacob’s Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials

Within the framework of Kohn–Sham density functional theory (DFT), the ability to provide good predictions of water properties by employing a strongly constrained and appropriately normed (SCAN) functional has been extensively demonstrated in recent years. Here, we further advance the modeling of water by building a more accurate model on the fourth rung of Jacob’s ladder with the hybrid functional, SCAN0. In particular, we carry out both classical and Feynman path-integral molecular dynamics calculations of water with the SCAN0 functional and the isobaric–isothermal ensemble. To generate the equilibrated structure of water, a deep neural network potential is trained from the atomic potential energy surface based on ab initio data obtained from SCAN0 DFT calculations. For the electronic properties of water, a separate deep neural network potential is trained by using the Deep Wannier method based on the maximally localized Wannier functions of the equilibrated trajectory at the SCAN0 level. The structural, dynamic, and electric properties of water were analyzed. The hydrogen-bond structures, density, infrared spectra, diffusion coefficients, and dielectric constants of water, in the electronic ground state, are computed by using a large simulation box and long simulation time. For the properties involving electronic excitations, we apply the GW approximation within many-body perturbation theory to calculate the quasiparticle density of states and bandgap of water. Compared to the SCAN functional, mixing exact exchange mitigates the self-interaction error in the meta-generalized-gradient approximation and further softens liquid water toward the experimental direction. For most of the water properties, the SCAN0 functional shows a systematic improvement over the SCAN functional. However, some important discrepancies remain. The H-bond network predicted by the SCAN0 functional is still slightly overstructured compared to the experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1976

Mass ejection from the O4f star Zeta Puppis

Profiles of P Cygni lines and displaced absorption lines observed in high-resolution Copernicus UV scans of Zeta Pup from 907 to 1738 A are compared with profile calculations to derive an optical-depth scale of the lines as a function of height or velocity in the expanding envelope. The degrees of ionization of the elements C, N, O, Si, and S under equilibrium conditions at electron temperatures of 20,000 to 1 million K, radiation temperatures of 20,000 to 50,000 K, and electron number densities of 100 million to 1 trillion per cu cm are computed with a dilution factor of 0.1, taking into account collisional ionization by electrons, radiative ionization from the ground state, radiative recombination, and dielectric recombination. Observed and predicted relative ionization fractions are then compared to determine the electron and radiation temperatures. Crude and refined estimates of the mass-loss rate and velocity law are made, and radiative acceleration in the expanding envelope is analyzed. The derived model for Zeta Pup is found to have a mass-loss rate of about 7.2 millionths of a solar mass per year, a wind velocity that increases slowly outward and reaches 700 km/s about 28 solar masses, and a nearly isothermal envelope with an electron temperature of approximately 200,000 K.

Lamers, H. J. G. L. M.↗
NASA NTRS1995

A universal steady state I-V relationship for membrane current

A purely electrical mechanism for the gating of membrane ionic channel gives rise to a simple I-V relationship for membrane current. Our approach is based on the known presence of gating charge, which is an established property of the membrane channel gating. The gating charge is systematically treated as a polarization of the channel protein which varies with the external electric field and modifies the effective potential through which the ions migrate in the channel. Two polarization effects have been considered: 1) the up or down shift of the whole potential function, and 2) the change in the effective electric field inside the channel which is due to familiar effect of the effective reduction of the electric field inside a dielectric body because of the presence of surface charges on its surface. Both effects are linear in the channel polarization. The ionic current is described by a steady state solution of the Nernst-Planck equation with the potential directly controlled by the gating charge system. The solution describes reasonably well the steady state and peak-current I-V relationships for different channels, and when applied adiabatically, explains the time lag between the gating charge current and the rise of the ionic current. The approach developed can be useful as an effective way to model the ionic currents in axons, cardiac cells and other excitable tissues.

NASA Discipline Regulatory Physiology↗
NASA NTRS2002

Finite-Difference Time Domain Solution of Light Scattering and Absorption by Particles in an Absorbing Medium

The three-dimensional (3-D) finite-difference time-domain (FDTD) technique has been extended to simulate light scattering and absorption by nonspherical particles embedded in an absorbing dielectric medium. A uniaxial perfectly matched layer (UPML) absorbing boundary condition is used to truncate the computational domain. When computing the single-scattering properties of a particle in an absorbing dielectric medium, we derive the single-scattering properties including scattering phase functions, extinction, and absorption efficiencies using a volume integration of the internal field. A Mie solution for light scattering and absorption by spherical particles in an absorbing medium is used to examine the accuracy of the 3-D UPML FDTD code. It is found that the errors in the extinction and absorption efficiencies from the 3-D UPML FDTD are less than similar to 2%. The errors in the scattering phase functions are typically less than similar to 5%. The errors in the asymmetry factors are less than similar to 0.l%. For light scattering by particles in free space, the accuracy of the 3-D UPML FDTD scheme is similar to a previous model.

Sun, W.↗
DOE OSTI2022

Non-volatile electric-field control of inversion symmetry

Competition between ground states at phase boundaries can lead to significant changes in properties under stimuli, particularly when these ground states have different crystal symmetries. A key challenge is to stabilize and control the coexistence of symmetry-distinct phases. Using BiFeO 3 layers confined between layers of dielectric TbScO 3 as a model system, we stabilize the mixed-phase coexistence of centrosymmetric and non-centrosymmetric BiFeO 3 phases at room temperature with antipolar, insulating and polar semiconducting behaviour, respectively. Application of orthogonal in-plane electric (polar) fields results in reversible non-volatile interconversion between the two phases, hence removing and introducing centrosymmetry. Counterintuitively, we find that an electric field 'erases' polarization, resulting from the anisotropy in octahedral tilts introduced by the interweaving TbScO 3 layers. Consequently, this interconversion between centrosymmetric and non-centrosymmetric phases generates changes in the non-linear optical response of over three orders of magnitude, resistivity of over five orders of magnitude and control of microscopic polar order. Here our work establishes a platform for cross-functional devices that take advantage of changes in optical, electrical and ferroic responses, and demonstrates octahedral tilts as an important order parameter in materials interface design.

36 MATERIALS SCIENCE↗