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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Melting of spatially modulated phases at domain wall/surface junctions in antiferrodistortive multiferroics

A physical understanding of the nature of spatially modulated phases (SMPs) in rare-earth-doped antiferrodistortive (AFD) multiferroics and how they behave close to surfaces and interfaces is lacking. Here the emergence of the antiferroelectric (AFE), ferroelectric (FE), or ferrielectric (AFE-FE) spatial modulation in the vicinity of the morphotropic phase transition in La x Bi 1 – x Fe O 3 ( x ~ 0.2 ) is explored on the atomic level using high-resolution scanning transmission electron microscopy (HRSTEM). The suppression, or “melting,” of the AFE-type SMP in the vicinity of the AFD twin wall/surface junction is revealed by HRSTEM in La 0.22 Bi 0.78 Fe O 3 films and explained by the hybrid approach combining Landau-Ginzburg-Devonshire (LGD) phenomenology and the semimicroscopic four-sublattice model (FSM). The LGD-FSM approach reduces the problem of AFE (or AFE-FE) SMP emergence and stability to the thermodynamic analysis of the free-energy functional with AFE, FE, and AFD long-range order parameters and two master parameters: the FE-AFE coupling strength between four neighboring A sites and the nonstoichiometry factor, which are proportional to the variations of La concentration in La x Bi 1 – x Fe O 3 films. Finally, we establish that the surface-induced melting of SMPs and the associated broadening of AFE AFD domain walls minimize the film free energy under certain conditions imposed on the master parameters and gradient energy below the critical value. The observed behavior provides insight into the origin of SMPs in AFD multiferroics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Quantum Hamiltonian for the surface charge density on a ring torus and radiative decay of plasmons

Photon scattering and the ensuing excitation of surface plasmons in single rings, single composite rings, and many-ring systems was recently shown to provide dispersion and field distributions [K. V. Garapati et al., J. Phys. Commun. 2, 015031 (2018)] of potential for specific applications in particle and molecular trapping [R. Alaee et al., Appl. Phys. Lett. 109, 141102 (2016); M. Salhi et al., Phys. Rev. A 92, 033416 (2015)], in addition to metamaterials and sensing. Furthermore, following photon or electron interactions with metallic nanorings, both radiative and nonradiative decay channels are important in the consideration of the nanoparticle as a photon or phonon source, and in related applications. In this work, we quantize the electronic normal modes of the ring torus and obtain the radiative decay of plasmons. Due to a geometry-related complexity, we employ a perturbation approach to obtain analytical expressions for the radiative decay channel for a vacuum bounded single solid nanoring. In quantizing the fields, the frequency spectrum of the charge density normal modes of the nanoring is obtained and shown to agree with the exact quasistatic plasmon dispersion relations. Higher-order corrections beyond the presented zero- and first-order calculations may be obtained following the presented results. The results are of potential interest in quantum sensing such as entangling photons and plasmons, or plasmons and trapped molecules.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

First-principles study of an S = 1 quasi one-dimensional quantum molecular magnetic material

We use density functional theory to study the structural, magnetic, and electronic structures of the organometallic quantum magnet NiCl 2-4 SC (NH 2 ) 2 (DTN). Recent work has demonstrated the quasi one-dimensional nature of the molecular crystal and studied its quantum phase transitions at low temperatures. The system includes a magnetoelectric (ME) coupling and, when doped with Br, the presence of an exotic Bose-glass state. Using the generalized gradient approximation with inclusion of a van der Waals term to account for weak intermolecular forces and by introducing a Hubbard U term to the total energy, we systematically show that our calculations reproduce the magnetic anisotropy, the intermolecular exchange coupling strength, and the magnetoelectric effect in DTN, which have been observed in previous experiments. Further analysis of the electronic structure gives insight into the underlying magnetic interactions, including what mechanisms may be causing the ME effect. Using this computationally efficient model, we predict what effect applying an electric field might have on the magnetic properties of this quantum magnet.

1-dimensional spin chains↗
DOE OSTI2021

Forward doubly-virtual Compton scattering off an unpolarized deuteron in pionless effective field theory

In this work, we calculate the forward unpolarised doubly-virtual Compton scattering (VVCS) off the deuteron in the framework of pionless effective field theory, up to next-to-next-to-next-to-leading order (N3LO) for the longitudinal and next-to-leading order (NLO) for the transverse amplitude. The charge elastic form factor of the deuteron, obtained from the residue of the longitudinal VVCS amplitude, is used to extract the value of the single unknown two-nucleon one-photon contact coupling that enters the longitudinal amplitude at N3LO. We also study the lowest spin-independent generalised polarisabilities of the deuteron. The calculated unpolarised VVCS amplitude provides a high-precision model-independent input for a future calculation of the two-photon-exchange correction to the Lamb shift of muonic deuterium.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Dynamic Response of an Electron Gas: Towards the Exact Exchange-Correlation Kernel

Precise calculations of dynamics in the homogeneous electron gas (jellium model) are of fundamental importance for design and characterization of new materials. In this work, we introduce a diagrammatic Monte Carlo technique based on algorithmic Matsubara integration that allows us to compute frequency and momentum resolved finite temperature response directly in the real frequency domain using series of connected Feynman diagrams. The data for charge response at moderate electron density are used to extract the frequency dependence of the exchange-correlation kernel at finite momenta and temperature. These results are as important for development of the time-dependent density functional theory for materials dynamics as ground state energies are for the density functional theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Why Dissolving Salt in Water Decreases Its Dielectric Permittivity

The dielectric permittivity of salt water decreases on dissolving more salt. For nearly a century, this phenomenon has been explained by invoking saturation in the dielectric response of the solvent water molecules. Herein, we employ an advanced deep neural network (DNN), built using data from density functional theory, to study the dielectric permittivity of sodium chloride solutions. Notably, the decrease in the dielectric permittivity as a function of concentration, computed using the DNN approach, agrees well with experiments. Detailed analysis of the computations reveals that the dominant effect, caused by the intrusion of ionic hydration shells into the solvent hydrogen-bond network, is the disruption of dipolar correlations among water molecules. Accordingly, the observed decrease in the dielectric permittivity is mostly due to increasing suppression of the collective response of solvent waters.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Dual Mechanism for Transient Capacitance Anomaly in Improper Ferroelectrics

Negative capacitance (NC) effects in ferroelectrics can potentially break fundamental limits of power dissipation known as “Boltzmann tyranny.” However, the origin of transient NC of ferroelectrics, which is attributed to two different mechanisms involving free-energy landscape and nucleation, is under intense debate. Here, we report the coexistence of transient NC and an S-shaped anomaly during the switching of ferroelectric hexagonal ferrites capacitor in an RC circuit. The early-stage NC arises from the nucleation process, while the late-stage S-shaped anomaly corresponds to a nascent NC associated with the free-energy landscape. The entire waveform can be reproduced using a hybrid model that simultaneously incorporates these two mechanisms. These results highlight the multivariable free-energy landscape of hexagonal ferrites that enables an abrupt change of the internal field and demonstrate that the two mechanisms are not mutually exclusive, resolving the long-standing debate. In conclusion, the behavior of the S-shaped anomaly also provides a pathway to extract parameters of free-energy landscape and switching dynamics.

Capacitance↗
DOE OSTI2022

Ferroelectric HfO 2 and the importance of strain

Ferroelectric oxides based on HfO 2 show tremendous promise for the next generation of memory and logic devices. The ferroelectric polymorph is one of several that can be derived from the high symmetry cubic fluorite structure of HfO 2 . A single grain of HfO 2 may consist of a coherent mixture of multiple orientational and translational variants of different polymorphs. Here, we use symmetry-adapted strain-order parameters to elucidate the relationship between the different HfO 2 polymorphs and their symmetrically equivalent variants. We use first-principles electronic structure methods to identify minimum energy pathways and map them in subspaces of the symmetry-adapted strain order parameters. We next investigate the atomic structure of domain boundaries that separate coexisting variants of ferroelectric HfO 2 . Further, we rely on Gibbsian excess quantities and a precise specification of mechanical boundary conditions to describe the thermodynamic properties of domain boundaries. Our first-principles calculations show that the O and Hf shuffle arrangement within a domain boundary is closely related to the intermediate shuffle patterns of the homogeneous pathways between ferroelectric variants. Furthermore, the preferred structure within a boundary is very sensitive to local strain constraints imposed by the adjacent ferroelectric variants, leading to highly anisotropic domain boundary energies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Partial densities of states from x-ray absorption and Auger electron spectroscopy: Use of core-hole memory

Ag L 3 edge x-ray absorption and L 3 −M 4,5 M 4,5 Auger electron spectra have been measured and simulated for a variety of x-ray electric-field polarization and Auger electron emission directions. The theory relies on density-functional theory, use of the Bethe–Salpeter equation, atomic multiplet theory, and a simplified model for the Auger line shape and its dependence on photon energy. We also demonstrate that partial densities of states for dT 2g , dE g , and sA g symmetry partial-wave channels at the Ag site in the solid can be deduced from the experimental measurements with only atomic theoretical input, i.e., with no solid-state theory other than assuming a Fermi edge.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Permeability and Induced Polarization of Mudstones

Electrical measurements can be used to estimate hydraulic properties such as permeability ( k ) in sedimentary rocks. Previous work has focused on sandstones, siltstones, and carbonates, while investigations on mudstones have rarely been reported. In this study, we report on electrical geophysical measurements for 23 mudstone samples using an experimental approach designed to reliably saturate these low permeability mudstones. The modified Hagen-Poiseuille model linking permeability to the formation factor ( F ) and an effective pore radius ( r ) provides an excellent fit to the data set with a near-constant pore radius, indicating that the effective porosity (1/ F ) is the controlling factor on k . In these samples, the surface area normalized to pore volume ( S por ), frequently used in permeability estimation models, varies by 1–2 orders of magnitude and is thus not a reliable proxy of the inverse effective hydraulic radius. The formation factor also exerts the primary control on induced polarization (IP) parameters, whereas Spor shows no relation to the IP parameters. A strong linear relationship is found between IP parameters (imaginary conductivity and normalized chargeability) and surface conductivity, although the proportionality factor is significantly lower than those observed in more permeable rocks and sediments. Apparent relationships between the polarization strength-derived and time constant-derived geophysical length scales and the effective hydraulic radius appear to be driven by variations in the electrochemical parameters (i.e., specific polarizability and diffusion coefficient). Overall, these findings emphasize that predicting hydraulic properties from electrical measurements in fine-grained rocks remains challenging and requires further investigation into the electrochemical properties involved.

58 GEOSCIENCES↗
DOE OSTI2022

Phase stability and magnetic and electronic properties of a spark plasma sintered CoFe – P soft magnetic alloy

More efficient power conversion devices are able to transmit greater electrical power across larger distances to satisfy growing global electrical needs. A critical requirement to achieve more efficient power conversion are the soft magnetic materials used as core materials in transformers, inductors, and motors. To that effect it is well known that the use of non-equilibrium microstructures, which are, for example, nanocrystalline or consist of single phase solid solutions, can yield high saturation magnetic polarization and high electrical resistivity necessary for more efficient soft magnetic materials. In this work, we synthesized CoFe – P soft magnetic alloys containing nanocrystalline, single phase solid solution microstructures and studied the effect of a secondary intermetallic phase on the saturation magnetic polarization and electrical resistivity of the consolidated alloy. Single phase solid solution CoFe – P alloys were prepared through mechanically alloying metal powders and phase decomposition was observed after subsequent consolidation via spark plasma sintering (SPS) at various temperatures. The secondary intermetallic phase was identified as the orthorhombic (Co x Fe 1-x ) 2 P phase and the magnetic properties of the (Co x Fe 1-x ) 2 P intermetallic phase were found to be detrimental to the soft magnetic properties of the targeted CoFe – P alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Ferroelectric control of magnetic anisotropy of 5 d transition metal monolayers

Electric field control of magnetism using ferroelectric materials offers promising applications in low-power spintronics. We have conducted systematic density functional theory calculations to investigate the magnetic properties of epitaxial 5 d transition metal monolayers on a ferroelectric substrate: PbTi⁢O 3 (PTO). Our study reveals that the magnetocrystalline anisotropy energy of the osmium monolayer is significantly enhanced to 18.1 meV/Os in the upward polarization state and, moreover, the anomalous Hall coefficient of osmium/PTO film is tunable by reversing the electric polarization of the PTO substrate. Additionally, the electric polarization reversal in PTO rotates the easy magnetization axis of the iridium and platinum monolayers by 90°, which is attributed to the rearrangement of interfacial charges. In conclusion, our findings suggest an efficient approach to control the magnetization direction of monoatomic layers and provide valuable insights for the development of low-energy spintronics devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Measurement of optically-pumped electron spin polarization in n-GaAs at high external electric fields

We use the technique of time-resolved Kerr rotation (TRKR) to measure the electron spin polarization generated by optical spin pumping in an n-type gallium arsenide (GaAs) epilayer when an external electric field is simultaneously applied on the sample. The drift of the electron spins under the influence of the external electric field is captured with spatial scans of the pump–probe separation. A significant decay in the magnitude of electron spin polarization with electric field is observed and is attributed to the increased inhomogeneous broadening caused by the field-induced drift and the hot electron effects. Here, we extend the electric field range to as high as the Gunn threshold field in the measurement and we do not observe a spin amplification effect due to the spin Gunn effect under our experimental scheme.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

On negative induced polarization in frequency domain measurements

SUMMARY Induced polarization (IP) has been widely used to non-invasively characterize electrical conduction and polarization in the subsurface resulting from an applied electric field. Earth materials exhibit a lossy capacitance defined by a negative intrinsic phase in frequency-domain IP (FDIP) or a positive intrinsic chargeability in time-domain IP (TDIP). However, error-free positive apparent phase or negative apparent chargeability (i.e. negative IP effects) can occur in IP measurements over heterogeneous media. While negative IP effects in TDIP data sets have been discussed, no studies have addressed this topic in detail for FDIP measurements. We describe theory and numerical modelling to explain the origin of negative IP effects in FDIP measurements. A positive apparent phase may occur when a relatively high polarizability feature falls into negative sensitivity zones of complex resistivity measurements. The polarity of the apparent phase is determined by the distribution of subsurface intrinsic phase and resistivity, with the resistivity impacting the apparent phase polarity via its control on the sensitivity distribution. A physical explanation for the occurrence of positive apparent phase data is provided by an electric circuit model representing a four-electrode measurement. We also show that the apparent phase polarity will be frequency dependent when resistivity changes significantly with frequency (i.e. in the presence of significant IP effects). Consequently, negative IP effects manifest themselves in the shape of apparent phase spectra recorded with multifrequency (spectral IP) data sets. Our results imply that positive apparent phase measurements should be anticipated and should be retained during inversion and interpretation of single frequency and spectral IP data sets.

Geochemistry & Geophysics↗
DOE OSTI2024

Feld-induced modulation of two-dimensional electron gas at LaAlO 3 /SrTiO 3 interface by polar distortion of LaAlO 3

Since the discovery of two-dimensional electron gas at the LaAlO 3 /SrTiO 3 interface, its intriguing physical properties have garnered significant interests for device applications. Yet, understanding its response to electrical stimuli remains incomplete. Our in-situ transmission electron microscopy analysis of a LaAlO 3 /SrTiO 3 two-dimensional electron gas device under electrical bias reveals key insights. Inline electron holography visualized the field-induced modulation of two-dimensional electron gas at the interface, while electron energy loss spectroscopy showed negligible electromigration of oxygen vacancies. Instead, atom-resolved imaging indicated that electric fields trigger polar distortion in the LaAlO 3 layer, affecting two-dimensional electron gas modulation. This study refutes the previously hypothesized role of oxygen vacancies, underscoring the lattice flexibility of LaAlO 3 and its varied polar distortions under electric fields as central to two-dimensional electron gas dynamics. These findings open pathways for advanced oxide nanoelectronics, exploiting the interplay of polar and nonpolar distortions in LaAlO 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2024

3x3 array module of 8×8×32 mm 3 position-sensitive virtual frisch-grid CdZnTe detectors for imaging and spectroscopy of cosmic gamma-rays

Here, we evaluated the performance of the 3x3 array of 32-mm long position-sensitive virtual Frisch-grid (VFG) CdZnTe (CZT) detectors read out by the IDEAS GDS-100 data acquisition system. The array is a mechanically solid module designed for integration into a large effective area gamma-ray telescope proposed for imaging and spectroscopy of cosmic gamma-rays. The array employs the bar-shaped 8x8x32 mm 3 CZT crystals which recently became available from Redlen Technologies, Inc. and Kromek-eV Group PLC at affordable costs. The waveform sampling IDE3421 application-specific integrated circuit (ASIC), developed by the University of Michigan and IDEAS for CZT pixel detectors, was adapted to capture the signals from the array's VFG detectors. We showed good spectral performance of the Redlen detectors with an energy resolution of <1% FWHM at 662 keV and slightly poorer performance of the Kromek-eV detectors with a resolution of <2% measured at a reduced temperature of 13 °C. By testing the same detectors as single devices using hybrid charge-sensitive preamplifiers, we demonstrated improved energy resolutions at a normal temperature of ~25°C: <1% and 1.3-1.7%, respectively. However, the Kromek-eV detectors did not perform as well as the Redlen ones. We explained this by the space charge formation (polarization) decreasing the electric field and the electron drift times. The polarization was likely caused by the high injections of holes from the anode contacts. The absence of polarization in Redlen detectors suggested that the quality of the contacts might have played a role in this case.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Giant energy-storage density with ultrahigh efficiency in lead-free relaxors via high-entropy design

Next-generation advanced high/pulsed power capacitors rely heavily on dielectric ceramics with high energy storage performance. However, thus far, the huge challenge of realizing ultrahigh recoverable energy storage density (W rec ) accompanied by ultrahigh efficiency (η) still existed and has become a key bottleneck restricting the development of dielectric materials in cutting-edge energy storage applications. Here, we propose a high-entropy strategy to design “local polymorphic distortion” including rhombohedral-orthorhombic-tetragonal-cubic multiphase nanoclusters and random oxygen octahedral tilt, resulting in ultrasmall polar nanoregions, an enhanced breakdown electric field, and delayed polarization saturation. A giant W rec ~10.06 Jcm –3 is realized in lead-free relaxor ferroelectrics, especially with an ultrahigh η ~90.8%, showing breakthrough progress in the comprehensive energy storage performance for lead-free bulk ceramics. This work opens up an effective avenue to design dielectric materials with ultrahigh comprehensive energy storage performance to meet the demanding requirements of advanced energy storage applications.

25 ENERGY STORAGE↗