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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Generating nonclassical correlations without fully aligning measurements

We investigate the scenario where spatially separated parties perform measurements in randomly chosen bases on an N-partite Greenberger-Horne-Zeilinger state. We show that without any alignment of the measurements, the observers will obtain correlations that violate a Bell inequality with a probability that rapidly approaches 1 as N increases and that this probability is robust against noise. We also prove that restricting these randomly chosen measurements to a plane perpendicular to a common direction will always generate correlations that violate some Bell inequality. Specifically, if each observer chooses their two measurements to be locally orthogonal, then the N observers will violate one of two Bell inequalities by an amount that increases exponentially with N. These results are also robust against noise and perturbations of each observer's reference direction from the common direction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Direct observation of field-free alignment of asymmetric molecules in excited states

The excited state dynamics of o-dichlorobenzene has been studied by femtosecond time-resolved photoelectron imaging. The lifetime of the first excited state S{sub 1} of o-dichlorobenzene was determined to be 482 {+-} 10 ps. Field-free nonadiabatic alignment of the o-dichlorobenzene on the first excited state S{sub 1} (with an asymmetry parameter k = 0.153) by a femtosecond laser pulse was observed via time-resolved photoelectron angular distributions. Rotational wave packet revivals on the S{sub 1} state of the typical asymmetric molecule o-dichlorobenzene at 296 ps has been measured.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Alignment of Polarization against an Electric Field in van der Waals Ferroelectrics

Polarization in ferroelectrics can be switched in the direction of an applied electric field by dipole reorientation, enabling numerous applications and fundamental phenomena. In this study, we demonstrate that, in the van der Waals (vdW) layered ferrielectric Cu In P 2 S 6 , a unique mechanism exists where polarization aligns against the direction of the applied electric field, seemingly in violation of the fundamental properties of a dipolar solid. The mechanism is the result of the electric field driving the Cu atoms unidirectionally across the vdW gaps, which is distinctively different from dipole reorientation. The crossing of Cu atoms is the fundamental process of ionic conductivity, yet it is compatible with the existence of polarization. These phenomena are confirmed by nanoscale imaging and spectroscopy of ferroelectric capacitors, coupled with dynamic density-functional-theory simulations. The symbiotic relationship of ferroelectric and ionic phenomena enables alternative approaches to control polarization and necessitates a change in perspective on nucleation, domain-wall dynamics, and other ferroelectric and electromechanical characteristics in material systems where ionic and ferroelectric phenomena manifest.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Structurally induced large changes of the energy level alignment in CuPc on Cu ( 110 ) - ( 2 × 1 ) O

While it is becoming apparent that organic semiconductor/metal interfaces may exhibit a variety of different structural phases, it is at present unclear to what extent these different thin-film structures determine the interfacial electronic structure. Here, we observe large changes in the interfacial electronic structure for the case of copper(II) phthalocyanine (CuPc) on Cu(110)–(2×1)O. This striking evolution of the interfacial electronic structure occurs beyond the first monolayer of CuPc and is particularly evident in the frontier orbital region. Using scanning tunneling microscopy in conjunction with photoemission spectroscopy, we characterize ultrathin films of CuPc grown on oxygen reconstructed Cu(110). We propose that the observed unique changes to the electronic structure result from an abrupt transition in film structure between the first and second layers: An interface layer of ordered, face-on molecules templates a largely vertical, edge-on orientation of molecules in the subsequent layer. The quadrupole moment of the molecule accounts for the sizable and unusual change in ionization energy between molecules in the two layers. Lastly, our results demonstrate that the precise structure of the organic semiconductor film exerts an important role in determining the interfacial electronic structure that must be considered and may be harnessed for tailoring energy level alignment at such interfaces.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2011

Alignments in quasar polarizations: Pseudoscalar-photon mixing in the presence of correlated magnetic fields

We investigate the effects of pseudoscalar-photon mixing on electromagnetic radiation in the presence of correlated extragalactic magnetic fields. We model the Universe as a collection of magnetic domains and study the propagation of radiation through them. This leads to correlations between Stokes parameters over large scales and consistently explains the observed large-scale alignment of quasar polarizations at different redshifts within the framework of the big bang model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

B{yields}X{sub s{gamma}} rate and CP asymmetry within the aligned two-Higgs-doublet model

In the two-Higgs-doublet model the alignment of the Yukawa matrices in flavor space guarantees the absence of flavor-changing neutral currents at tree level, while introducing new sources for CP violation parametrized in a very economical way [Antonio Pich and Paula Tuzon, Phys. Rev. D 80, 091702 (2009)]. This implies a potentially large influence in a number of processes, b{yields}s{gamma} being a prominent example where rather high experimental and theoretical precision meet. We analyze the CP rate asymmetry in this inclusive decay and determine the resulting constraints on the model parameters. We demonstrate the compatibility with previously obtained limits [Martin Jung, Antonio Pich, and Paula Tuzon, J. High Energy Phys. 11 (2010) 003]. Moreover, we extend the phenomenological analysis of the branching ratio, and examine the influence of resulting correlations on the like-sign dimuon charge asymmetry in B decays.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Mergers of black-hole binaries with aligned spins: Waveform characteristics

We conduct a descriptive analysis of the multipolar structure of gravitational-radiation waveforms from equal-mass aligned-spin mergers, following an approach first presented in the complementary context of nonspinning black holes of varying mass ratio [J. G. Baker et al., Phys. Rev. D 78, 044046 (2008).]. We find that, as with the nonspinning mergers, the dominant waveform mode phases evolve together in lock-step through inspiral and merger, supporting the previous waveform description in terms of an adiabatically rigid rotator driving gravitational-wave emission--an implicit rotating source. We further apply the late-time merger-ringdown model for the rotational frequency introduced in [J. G. Baker et al., Phys. Rev. D 78, 044046 (2008).], along with an improved amplitude model appropriate for the dominant (2, {+-}2) modes. This provides a quantitative description of the merger-ringdown waveforms, and suggests that the major features of these waveforms can be described with reference only to the intrinsic parameters associated with the state of the final black hole formed in the merger. We provide an explicit model for the merger-ringdown radiation, and demonstrate that this model agrees to fitting factors better than 95% with the original numerical waveforms for system masses above {approx}150M{sub {center_dot}}. This model may be directly applicable to gravitational-wave detection of intermediate-mass black-hole mergers.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Can axionlike particles explain the alignments of the polarizations of light from quasars?

The standard axionlike particle explanation of the observed large-scale coherent orientations of quasar polarization vectors is ruled out by the recent measurements of vanishing circular polarization. We introduce a more general wave-packet formalism and show that, although decoherence effects between waves of different frequencies can reduce significantly the amount of circular polarization, the axionlike particle hypothesis is disfavored given the bandwidth with which part of the observations were performed. Finally, we show that a more sophisticated model of extragalactic fields does not lead to an alignment of polarizations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Alignment without decoupling: The portal to light dark matter in the MSSM

Here we study light, thermal neutralino dark matter in the sub-GeV to ~65 GeV mass range in the minimal supersymmetric extension of the Standard Model. We consider realizations of the limit of alignment without decoupling in the Higgs sector where the heavier CP-even Higgs impersonates the observed Higgs state at 125 GeV, while the lighter CP-even Higgs is the mediator of dark matter annihilation. We single out three distinct and novel possibilities for light dark matter: (i) a neutralino with mass around half the light Higgs mass, in the sub-GeV to ~30 GeV mass range; (ii) a neutralino with a mass around half the pseudoscalar Higgs boson mass, in our examples around (60 – 65) GeV; (iii) a very light neutralino with mass around the light Higgs mass, pair annihilating to Higgs pairs. We discuss the implications of all these possibilities for indirect and direct dark matter detection experiments, and we demonstrate that all scenarios will be tested by next generation direct detection experiments. We also emphasize that the unique Higgs phenomenology of this setup warrants a dedicated search program at the LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

First-principles approach to calculating energy level alignment at aqueous semiconductor interfaces

A first-principles approach is demonstrated for calculating the relationship between an aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based molecular dynamics, yielding the interface electrostatic dipole. The GW approach from many-body perturbation theory is used to place the electronic band edge energies of the semiconductor relative to the occupied 1 b ₁ energy level in water. The application to the specific cases of nonpolar (101¯0 ) facets of GaN and ZnO reveals a significant role for the structural motifs at the interface, including the degree of interface water dissociation and the dynamical fluctuations in the interface Zn-O and O-H bond orientations. As a result, these effects contribute up to 0.5 eV.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Erratum: First-Principles Approach to Calculating Energy Level Alignment at Aqueous Semiconductor Interfaces [Phys. Rev. Lett. 113, 176802 (2014)]

We note, while extending our approach in our Letter to calculate energy level alignment at aqueous TiO 2 interfaces, we discovered two problems with our application of the GW methodology. Briefly, in our approach, we used a DFT + U approach for the underlying structure determination and as an input to the GW calculations. Then, GW calculations were carried out at the full-frequency spectrum-self-consistent level. All calculations were performed with the projector augmented wave (PAW) method as it is implemented in VASP. The specific semiconductors considered were GaN and ZnO. The first problem was caused by improper handling of the U parameter when initializing the follow-up GW calculations, leading to a final calculated band gap for GaN and ZnO that was too large. Second, we used an older set of pseudopotentials for the PAW method. In a paper that was published while our original manuscript was under review, the impact of the completeness of the partial waves representing empty states in the PAW method was analyzed, showing significant issues with the convergence of the GW results for certain materials, particularly ZnO. Specifically, those issues included use of PAW pseudopotentials that deviate too much from norm conservation, an unduly restricted basis set size that constrains the number of empty states available, and use of a small cutoff for the dielectric matrix size that can result in a false convergence with respect to the number of empty states included. Our GW calculations for GaN and ZnO were affected by these problems.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Electrical-current-induced magnetic hysteresis in self-assembled vertically aligned L a 2 / 3 S r 1 / 3 Mn O 3 : ZnO nanopillar composites

Magnetoresistive random-access memory (MRAM) is poised to become a next-generation information storage device. Yet, many materials challenges remain unsolved before it can become a widely used memory storage solution. Among them, an urgent need is to identify a material system that is suitable for downscaling and is compatible with low-power logic applications. Self-assembled, vertically aligned La 2/3 Sr 1/3 MnO 3 : ZnO nanocomposites, in which La 2/3 Sr 1/3 MnO 3 (LSMO) matrix and ZnO nanopillars form an intertwined structure with coincident-site-matched growth occurring between the LSMO and ZnO vertical interfaces, may offer new MRAM applications by combining their superior electric, magnetic ( B ), and optical properties. Here, in this Rapid Communication, we show the results of electrical current induced magnetic hysteresis in magnetoresistance measurements in these nanopillar composites. We observe that when the current level is low, for example, 1 µA, the magnetoresistance displays a linear, negative, nonhysteretic B field dependence. Surprisingly, when a large current is used, I > 10 µA, a hysteretic behavior is observed when the B field is swept in the up and down directions. This hysteresis weakens as the sample temperature is increased. Finally, a possible spin-valve mechanism related to this electrical current induced magnetic hysteresis is proposed and discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Accurate band alignment at the amorphous Al 2 O 3 /p-Ge(100) interface determined by hard x-ray photoelectron spectroscopy and density functional theory

Here, we have investigated the band alignment at the interface of amorphous aluminum oxide (am-Al 2 O 3 ) grown by atomic layer deposition on p-Ge(100) and the effects of postgrowth annealing using hard x-ray photoelectron spectroscopy and density function theory (DFT). Accurate determination of the valence-band offsets was obtained by comparing the experimentally measured valence bands with DFT-calculated densities of states. The am-Al 2 O 3 density of states calculated from a weighted ensemble of crystalline Al 2 O 3 structures gives excellent agreement with experiment, sufficiently capturing the nonlinear shape of the valence-band edge. We report a valence-band offset of 2.60 ± 0.1 eV for am-Al 2 O 3 /p-Ge, which is reduced by 0.20 eV upon annealing as interfacial GeOx is formed.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Surface termination control of charge transfer and band alignment across a semiconductor–crystalline-oxide heterojunction

Charge redistribution across heterojunctions has long been utilized to induce functional response in materials systems. Here we examine how the composition of the terminating surface affects charge transfer across a heterojunction consisting of Si and the crystalline complex oxide SrTiO 3 . Itinerant electrons in Si migrate across the interface toward the surface of SrTiO 3 due to surface depletion. The electron transfer in turn creates an electric field across the interface that modifies the interfacial dipole associated with bonding between SrTiO 3 and Si. The modification in the dipole leads to a change in band alignment, in which the conduction band of SrTiO 3 moves from being above the valence band of Si in energy, to below it. By capping the SrTiO 3 surface with ultrathin (≤ 1 nm) layers of BaO, SrO or TiO 2 , charge transfer across the interface can be weakened or inhibited. Ab initio modeling implicates the adsorption of oxygen associated with exposure to ambient conditions as driving the surface depletion in SrTiO 3 . In conclusion, the electronic coupling between the surface and buried interface expands the functionality of semiconductor-crystalline oxide heterojunctions.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Time-of-Flight Bragg Scattering from Aligned Stacks of Lipid Bilayers using the Liquids Reflectometer at the Spallation Neutron Source

Time-of-flight (TOF) neutron diffraction experiments on aligned stacks of lipid bilayers using the horizontal Liquids Reflectometer at the Spallation Neutron Source are reported. Specific details are given regarding the instrumental setup, data collection and reduction, phase determination of the structure factors, and reconstruction of the one-dimensional neutron scattering length density (NSLD) profile. The validity of using TOF measurements to determine the one-dimensional NSLD profile is demonstrated by reproducing the results of two well known lipid bilayer structures. The method is then applied to show how an antimicrobial peptide affects membranes with and without cholesterol.

Lipid Bilayers↗
DOE OSTI2024

Five-analyzer Johann spectrometer for hard X-ray photon-in/photon-out spectroscopy at the Inner Shell Spectroscopy beamline at NSLS-II: design, alignment and data acquisition

Here, a recently commissioned five-analyzer Johann spectrometer at the Inner Shell Spectroscopy beamline (8-ID) at the National Synchrotron Light Source II (NSLS-II) is presented. Designed for hard X-ray photon-in/photon-out spectroscopy, the spectrometer achieves a resolution in the 0.5–2 eV range, depending on the element and/or emission line, providing detailed insights into the local electronic and geometric structure of materials. It serves a diverse user community, including fields such as physical, chemical, biological, environmental and materials sciences. This article details the mechanical design, alignment procedures and data-acquisition scheme of the spectrometer, with a particular focus on the continuous asynchronous data-acquisition approach that significantly enhances experimental efficiency.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

An Edge Alignment-Based Orientation Selection Method for Neutron Tomography

Neutron computed tomography (nCT) is a 3D char-acterization technique used to image the internal morphology or chemical composition of samples in biology and materials sciences. A typical workflow involves placing the sample in the path of a neutron beam, acquiring projection data at a predefined set of orientations, and processing the resulting data using an analytic reconstruction algorithm. Typical nCT scans require hours to days to complete and are then processed using conventional filtered back-projection (FBP), which performs poorly with sparse views or noisy data. Hence, the main methods in order to reduce overall acquisition time are the use of an improved sampling strategy combined with the use of advanced reconstruction methods such as model-based iterative reconstruction (MBIR). In this paper, we propose an adaptive orientation selection method in which an MBIR reconstruction on previously-acquired measurements is used to define an objective function on orientations that balances a data-fitting term promoting edge alignment and a regularization term promoting orientation diversity. Using simulated and experimental data, we demonstrate that our method produces high-quality reconstructions using significantly fewer total measurements than the conventional approach.

Yang, Diyu↗
DOE OSTI2025

Unsupervised anomaly clustering via offset alignment in multivariate grid sensing data

Modern industries increasingly rely on multi-sensor technologies to acquire complex, high-dimensional data streams, enabling advanced monitoring and control systems. One critical application is online anomaly detection in electrical smart grids, where multivariate and multimodal sensing technologies play a vital role. However, detecting anomalies in such time-series data is challenging due to their inherent temporal dependencies and stochastic behavior. Traditional approaches based on supervised and semi-supervised learning methods depend on labeled datasets, which are often unavailable in real-world scenarios. While unsupervised methods have emerged as promising alternatives, these methods are highly susceptible to noise and outliers commonly present in sensing applications. Furthermore, deep learning-based anomaly detection methods, despite their performance, are often criticized for their black-box nature, limiting their applicability in safety-critical and online environments where interpretability and explainability are paramount. In this work, we propose an unsupervised anomaly clustering method leveraging a cyclic alignment-based offset detection algorithm for multivariate time-series signals. The proposed method is applied to multivariate data collected from vibrational, voltage, and magnetic field sensors deployed in a local grid substation. Our results demonstrate the robustness of the algorithm in accurately clustering various anomalies/events across different sensing modalities. Additionally, we compare the effectiveness of the proposed approach against a simple pattern-based anomaly detection method, which performs well for univariate data but fails to generalize to multivariate and multimodal time-series data.

Mukherjee, Subrata [ORNL] (ORCID:0000000309930338)↗