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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

A qubit coupled with confined phonons: The interplay between true and fake decoherence

The decoherence of a qubit coupled with the phonons of a finite-size lattice is investigated. The confined phonons no longer behave as a reservoir. They remain sensitive to the qubit so that the origin of the decoherence is twofold. First, a qubit-phonon entanglement yields an incomplete true decoherence. Second, the qubit renormalizes the phonon frequency resulting in fake decoherence when a thermal average is performed. To account for the initial thermalization of the lattice, the qua- ntum Langevin theory is applied so that the phonons are viewed as an open system coupled with a thermal bath of harmonic oscillators. Consequently, it is shown that the finite lifetime of the phonons does not modify fake decoherence but strongly affects true decoherence. Depending on the values of the model parameters, the interplay between fake and true decoherence yields a very rich dynamics with various regimes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Spin-orbit coupling and the static polarizability of single-wall carbon nanotubes

We calculate the static longitudinal polarizability of single-wall carbon tubes in the long wavelength limit taking into account spin-orbit effects. We use a four-orbital orthogonal tight-binding formalism to describe the electronic states and the random phase approximation to calculate the dielectric function. We study the role of both the Rashba as well as the intrinsic spin-orbit interactions on the longitudinal dielectric response, i.e., when the probing electric field is parallel to the nanotube axis. The spin-orbit interaction modifies the nanotube electronic band dispersions, which may especially result in a small gap opening in otherwise metallic tubes. The bandgap size and state features, the result of competition between Rashba and intrinsic spin-orbit interactions, result in drastic changes in the longitudinal static polarizability of the system. We discuss results for different nanotube types and the dependence on nanotube radius and spin-orbit couplings.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Zinc oxide (ZnO) hybrid metasurfaces exhibiting broadly tunable topological properties

Extreme light confinement observed in periodic photonic structures, such as the vortex singularities in momentum (k) space, has been associated with their topological nature. Consequently, by exploiting and tuning their topological properties, optical metasurfaces have been demonstrated as an attractive platform for active photonics. However, given the fact that most active media under external excitations can only provide limited refractive index change, the potential advancements offered by the topological character of active metasurfaces have remained mostly unexplored. Zinc oxide (ZnO), which has recently exhibited optically-induced extraordinarily large permittivity modulations at visible and near-infrared frequencies, is an excellent active material for dynamic metasurfaces exhibiting strong tuning. This work demonstrates that a hybrid metasurface consisting of an array of ZnO nanodisks on a silver backplane displays broadly tunable topological properties. In particular, by performing k-space scattering simulations using measured pump-fluence-dependent material properties of ZnO, we study in detail the light reflection from the hybrid metasurface. Our results validate that the large k-space topology tuning of the metasurface can result in enormously strong polarization manipulation of near-infrared light in the vicinity of the topological features. The observed polarization switching effect is highly sensitive to the polarization and wavelength of an incident wave, owing to the symmetry and dispersion characteristics of the proposed system. Our study indicates that leveraging a combination of the extraordinary material properties and the k-space topology, hybrid metasurfaces based on ZnO may open new avenues for creating all-optical switchable metadevices.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Portable MRI developed at Los Alamos

Scientists at Los Alamos National Laboratory are developing an ultra-low-field Magnetic Resonance Imaging (MRI) system that could be low-power and lightweight enough for forward deployment on the battlefield and to field hospitals in the World's poorest regions. "MRI technology is a powerful medical diagnostic tool," said Michelle Espy, the Battlefield MRI (bMRI) project leader, "ideally suited for imaging soft-tissue injury, particularly to the brain." But hospital-based MRI devices are big and expensive, and require considerable infrastructure, such as large quantities of cryogens like liquid nitrogen and helium, and they typically use a large amount of energy. "Standard MRI machines just can't go everywhere," said Espy. "Soldiers wounded in battle usually have to be flown to a large hospital and people in emerging nations just don't have access to MRI at all. We've been in contact with doctors who routinely work in the Third World and report that MRI would be extremely valuable in treating pediatric encephalopathy, and other serious diseases in children." So the Los Alamos team started thinking about a way to make an MRI device that could be relatively easy to transport, set up, and use in an unconventional setting. Conventional MRI machines use very large magnetic fields that align the protons in water molecules to then create magnetic resonance signals, which are detected by the machine and turned into images. The large magnetic fields create exceptionally detailed images, but they are difficult and expensive to make. Espy and her team wanted to see if images of sufficient quality could be made with ultra-low-magnetic fields, similar in strength to the Earth's magnetic field. To achieve images at such low fields they use exquisitely sensitive detectors called Superconducting Quantum Interference Devices, or SQUIDs. SQUIDs are among the most sensitive magnetic field detectors available, so interference with the signal is the primary stumbling block. "SQUIDs are so sensitive they'll respond to a truck driving by outside or a radio signal 50 miles away," said Al Urbaitis, a bMRI engineer. The team's first generation bMRI had to be built in a large metal housing in order to shield it from interference. Now the Los Alamos team is working in the open environment without the large metal housing using a lightweight series of wire coils that surround the bMRI system to compensate the Earth’s magnetic field. In the future, the field compensation system will also function similar to noise-cancelling headphones to eradicate invading magnetic field signals on-the-fly.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2021

Visible-Light Photoinitiation of (Meth)acrylate Polymerization with Autonomous Post-Conversion

Conversion plateaus rapidly in radical photopolymerizations (RPPs) following discontinuation of irradiation due to rapid termination of reactive radicals, which restricts the wider use of RPPs in applications that involve nonuniform light access including those with attenuated light transmission or irregular surfaces. Based on our recent report of a radical dark-curing photoinitiator (DCPI) that continues polymerization beyond the cessation of irradiation by enabling latent redox initiation with photo-released amine in the presence of a suitable oxidant, we developed a new DCPI with an absorption spectrum that extends well into the visible range. Our design process involved a series of computational investigations of candidate molecules, including a systematic study of substituents and their position-dependent effects on absorption characteristics, electronic transitions, and the photochemical mechanism and its associated energetics. Our quantum chemical computations identified the target compound 5,7-dimethoxy-6-bromo-3-aroylcoumarin-DMPT/BPh4 and predicted that it would facilitate the dark-curing mechanism by concurrent photo-radical generation and photo-induced release of an efficient redox reductant under visible irradiation. This reductant-tethered chromophore was then synthesized and optically characterized with UV–vis spectroscopy that revealed its strong visible-light absorption with a molar absorptivity of 5710 M–1 cm–1 at 405 nm and 50 M–1 cm–1 at 455 nm. We then demonstrated extensive dark-curing of >35% additional conversion over 25 min following brief activation of the shelf-stable one-part system by irradiation with a 455 nm LED that was ceased at 20% conversion. In contrast, shuttering irradiation of the control formulation at that same point resulted in immediate cessation of conversion, which plateaued at 20%. We determined a remarkable initiator efficiency of 2.82 that results from the additional redox-generated radicals with a 77% photo-reductant generation quantum yield. The combination of superior photo- and dark-curing efficiencies of this new visible DCPI is expected to open new application opportunities in RPP, especially those involving resins that are highly light attenuating, surfaces that possess irregular features that produce uneven irradiance, and production lines where continued dark-curing downstream of the light activation step enhances line efficiencies.

absorption spectrum↗
DOE OSTI2023

Real-time quantum error correction beyond break-even

The ambition of harnessing the quantum for computation is at odds with the fundamental phenomenon of decoherence. The purpose of quantum error correction (QEC) is to counteract the natural tendency of a complex system to decohere. This cooperative process, which requires participation of multiple quantum and classical components, creates a special type of dissipation that removes the entropy caused by the errors faster than the rate at which these errors corrupt the stored quantum information. Previous experimental attempts to engineer such a process faced an excessive generation of errors that overwhelmed the error-correcting capability of the process itself. Whether it is practically possible to utilize QEC for extending quantum coherence thus remains an open question. We answer it by demonstrating a fully stabilized and error-corrected logical qubit whose quantum coherence is significantly longer than that of all the imperfect quantum components involved in the QEC process, beating the best of them with a coherence gain of G=2.27±0.07. Here we achieve this performance by combining innovations in several domains including the fabrication of superconducting quantum circuits and model-free reinforcement learning.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1996

InGaAsSb/GaSb thermophotovoltaic cells

AstroPower is developing InGaAsSb thermophotovoltaic (TPV) devices. This photovoltaic cell is a tvo-layer epitaxial InGaAsSb structure formed by liquid-phase epitaxy on a GaSb substrate The (direct) bandgap of the In(1-x)Ga(x)As(1-y)Sb(y) alloy is 0.50 to 0.55 eV, depending on its exact alloy composition (x,y); and is closely lattice-matched to the GaSb substrate. The use of the quaternary alloy as opposed to a ternary alloy -- such as, for example, InGaAs/InP -- permits low bandgap devices optimized for 1000 to 1500 C thermal sources with, at the same time, near-exact lattice matching to the GaSb substrate. Lattice-matching is important since even a small degree of lattice mismatch degrades device performance and reliability and increases processing complexity. Internal quantum efficiencies as high as 95% have been measured at a wavelength of 2 microns. At 1 micron wavelengths, internal quantum efficiencies of 55% have been observed. The open-circuit voltage at currents of 0.3 A/cm(exp 2) is 0.220 volts and 0.260 V for current densities of 2 A/cm(exp 2). Fill factors of 56% have been measured at 60 mA/cm(exp 2). However as current density increases there is some decrease in fill factor. Our results to date snow that the GaSb-based quaternary compounds provide a viable and high performance energy conversion solution for thermophotovoltaic systems operating with 1000 to 1500 C source temperatures.

Shellenbarger, Z. A.↗
DOE OSTI2013

Three-dimensional nucleon structure: Spin, spatial imaging, orbital motion

Recent theoretical advances in Quantum Chromodynamics make it possible to visualize hadrons as extended systems in relativistic space-time and describe their spin structure, spatial shape, and internal motion in terms of the basic quark and gluon degrees of freedom. Mapping these structures will require a dedicated experimental effort over the next two decades. The Jefferson Lab 12 GeV Upgrade will probe the valence quark component of the nucleon with unprecedented accuracy. A future high-luminosity Electron-Ion Collider (EIC) could open up the region of sea quarks and gluons and definitively determine their role in nucleon structure. In this talk I summarize our theoretical understanding and illustrate the impact of the future facilities on nucleon structure in QCD.

Ji, Xiangdong↗
DOE OSTI2018

Crossover from an atomic Fermi gas to a molecular Bose gas in a 2D system

The results of experimental and theoretical studies of a smooth crossover from a kinematically 2D Fermi gas of ultracold atoms into a Bose gas of molecular dimers are compared. The main attention is paid to the measurements and calculations in the zero-temperature approximation. The discrepancies between the results are discussed along with the questions that remain still open. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

A Processing and Analytics System for Microscopy Data Workflows: The Pycroscopy Ecosystem of Packages

Major advancements in fields as diverse as biology and quantum computing have relied on a multitude of microscopy techniques. Despite the considerable proliferation of these instruments, significant bottlenecks remain in terms of processing, analysis, storage, and retrieval of the acquired datasets. Aside from lack of file standards, individual domain-specific analysis packages are often disjoint from the underlying datasets, and thus keeping track of analysis and processing steps remains tedious for the end-user, hampering reproducibility. Here, in this study, the pycroscopy ecosystem of packages is introduced, an open-source python-based ecosystem underpinned by a common data model. The data model, termed the N-dimensional spectral imaging data format, is realized in pycroscopy's sidpy package. This package is built on top of dask arrays, thus leveraging dask array attributes, but expanding them to accelerate microscopy relevant analysis and visualization. Several examples of the use of the pycroscopy ecosystem to create workflows for data ingestion and analysis of scanning transmission electron microscopy (STEM) and scanning probe microscopy data are shown. Adoption of such standardized routines will be critical to usher in the next generation of autonomous instruments where processing, computation, and meta-data storage will be critical to overall experimental operations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Calculating adsorption isotherms using the two-phase thermodynamic method and molecular dynamics simulations

We describe the calculation of adsorption isotherms from molecular dynamics simulations based on the two-phase thermodynamic (2PT) model. The 2PT model developed for bulk fluid phases treats the gas-like components as hard spheres (HSs), which correctly recovers the limiting behaviors of unconfined fluids. We showed that this treatment, however, does not always lead to the correct zero-loading behavior in strongly confining systems. For methane adsorption into zeolite MFI, the HS reference state underestimates entropy by up to 20% at low loadings and leads to an order-of-magnitude increase in the adsorption onset pressure. To fix these issues, we propose the use of ideal adsorbed gas (IAG) as the gas reference model, the properties of which can be computed using the Widom insertion method on an empty adsorbent. We further describe three routes to compute adsorption isotherms from the Helmholtz free energy at different loadings. Comparing against established Monte Carlo (MC) methods, we found that the adsorption isotherms obtained using the IAG reference state agrees to within 40%, which corresponds to deviations of <5% in adsorption free energy. The isotherms calculated using the HS reference state underestimate the adsorption uptake at low to medium loadings in strongly confining systems, but its accuracy improves at higher loadings and as the pore size increases relative to the sorbate diameter. The methods described here provide an alternative approach for computing adsorption isotherms when MC simulations in an open ensemble are undesirable and enable a direct comparison of computed adsorption thermodynamics with experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Anomalous Charge Transfer from Organic Ligands to Metal Halides in Zero‐Dimensional [(C 6 H 5 ) 4 P] 2 SbCl 5 Enabled by Pressure‐Induced Lone Pair‐π Interaction

Abstract Low‐dimensional (low‐D) organic metal halide hybrids (OMHHs) have emerged as fascinating candidates for optoelectronics due to their integrated properties from both organic and inorganic components. However, for most of low‐D OMHHs, especially the zero‐D (0D) compounds, the inferior electronic coupling between organic ligands and inorganic metal halides prevents efficient charge transfer at the hybrid interfaces and thus limits their further tunability of optical and electronic properties. Here, using pressure to regulate the interfacial interactions, efficient charge transfer from organic ligands to metal halides is achieved, which leads to a near‐unity photoluminescence quantum yield (PLQY) at around 6.0 GPa in a 0D OMHH, [(C 6 H 5 ) 4 P] 2 SbCl 5 . In situ experimental characterizations and theoretical simulations reveal that the pressure‐induced electronic coupling between the lone‐pair electrons of Sb 3+ and the π electrons of benzene ring (lp‐π interaction) serves as an unexpected “bridge” for the charge transfer. Our work opens a versatile strategy for the new materials design by manipulating the lp‐π interactions in organic–inorganic hybrid systems.

Luo, Hui↗
DOE OSTI2014

Is there supercurvature mode of massive vector field in open inflation?

We investigate the Euclidean vacuum mode functions of a massive vector field in a spatially open chart of de Sitter spacetime. In the one-bubble open inflationary scenario that naturally predicts a negative spatial curvature after a quantum tunneling, it is known that a light scalar field has the so-called supercurvature mode, i.e. an additional discrete mode which describes fluctuations over scales larger than the spatial curvature scale. If such supercurvature modes exist for a vector field with a sufficiently light mass, then they would decay slower and easily survive the inflationary era. However, the existence of supercurvature mode strongly depends on details of the system. To clarify whether a massive vector field has supercurvature modes, we consider a U(1) gauge field with gauge and conformal invariances spontaneously broken through the Higgs mechanism, and present explicit expressions for the Euclidean vacuum mode functions. We find that, for any values of the vector field mass, there is no supercurvature mode. In the massless limit, the absence of supercurvature modes in the scalar sector stems from the gauge symmetry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Data-driven studies of magnetic two-dimensional materials

We use a data-driven approach to study the magnetic and thermodynamic properties of van der Waals (vdW) layered materials. We investigate monolayers of the form A 2 B 2 X 6 , based on the known material Cr 2 Ge 2 Te 6 , using density functional theory (DFT) calculations and machine learning methods to determine their magnetic properties, such as magnetic order and magnetic moment. We also examine formation energies and use them as a proxy for chemical stability. We show that machine learning tools, combined with DFT calculations, can provide a computationally efficient means to predict properties of such two-dimensional (2D) magnetic materials. Our data analytics approach provides insights into the microscopic origins of magnetic ordering in these systems. For instance, we find that the X site strongly affects the magnetic coupling between neighboring A sites, which drives the magnetic ordering. Our approach opens new ways for rapid discovery of chemically stable vdW materials that exhibit magnetic behavior.

42 ENGINEERING↗
DOE OSTI2024

Quantum fluctuations lead to glassy electron dynamics in the good metal regime of electron doped KTaO 3

One of the central challenges in condensed matter physics is to comprehend systems that have strong disorder and strong interactions. In the strongly localized regime, their subtle competition leads to glassy electron dynamics which ceases to exist well before the insulator-to-metal transition is approached as a function of doping. Here, we report on the discovery of glassy electron dynamics deep inside the good metal regime of an electron-doped quantum paraelectric system: KTaO 3 . We reveal that upon excitation of electrons from defect states to the conduction band, the excess injected carriers in the conduction band relax in a stretched exponential manner with a large relaxation time, and the system evinces simple aging phenomena—a telltale sign of glassy dynamics. Most significantly, we observe a critical slowing down of carrier dynamics below 35 K, concomitant with the onset of quantum paraelectricity in the undoped KTaO 3 . Our combined investigation using second harmonic generation technique, density functional theory and phenomenological modeling demonstrates quantum fluctuation-stabilized soft polar modes as the impetus for the glassy behavior. This study addresses one of the most fundamental questions regarding the potential promotion of glassiness by quantum fluctuations and opens a route for exploring glassy dynamics of electrons in a well-delocalized regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Juqbox.jl

The Juqbox.jl package implements functionality for solving the quantum optimal control problem for realizing logical gates in closed quantum systems. The dynamics of the quantum system is modeled by Schroedinger's equation, which takes to form of a linear system of ordinary differential equations (ODE). Juqbox.jl solves this ODE by numerical time stepping and applies a gradient-based optimization technique to determine control pulses for driving an initial state to a final state, according to the desired logical gate transformation. To evaluate the gradient, Juqbox.jl applies the ``first discretize, then optimize'' approach based on a discrete adjoint time stepping technique. The actual optimization is performed by the open source Ipopt libaray. Juqbox.jl is written in the Julia programming language which, among many other features, provides a convenient interface to the Ipopt library.

PETERSSON, NILSA.↗
DOE OSTI2023

Downward quantum learning from element 118: Automated generation of Fermi–Löwdin orbitals for all atoms

A new algorithm based on a rigorous theorem and quantum data computationally mined from element 118 guarantees automated construction of initial Fermi–Löwdin-Orbital (FLO) starting points for all elements in the Periodic Table. It defines a means for constructing a small library of scalable FLOs for universal use in molecular and solid-state calculations. The method can be systematically improved for greater efficiency and for applications to excited states such as x-ray excitations and optically silent excitations. FLOs were introduced to recast the Perdew–Zunger self-interaction correction (PZSIC) into an explicit unitarily invariant form. The FLOs are generated from a set of N quasi-classical electron positions, referred to as Fermi-Orbital descriptors (FODs), and a set of N-orthonormal single-electron orbitals. FOD positions, when optimized, minimize the PZSIC total energy. However, creating sets of starting FODs that lead to a positive definite Fermi orbital overlap matrix has proven to be challenging for systems composed of open-shell atoms and ions. The proof herein guarantees the existence of a FLOSIC solution and further guarantees that if a solution for N electrons is found, it can be used to generate a minimum of N – 1 and a maximum of 2 N – 2 initial starting points for systems composed of a smaller number of electrons. As a result, applications to heavy and super-heavy atoms are presented. All starting solutions reported here were obtained from a solution for element 118, Oganesson.

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

Geometric origin of the intrinsic transverse spin transport in a canted-antiferromagnet/heavy-metal heterostructure

We theoretically study the conditions under which an intrinsic spin Nernst effect–a transverse spin current induced by an applied temperature gradient–can occur in a canted-antiferromagnet insulator, such as LaFeO 3 and other materials of the same family. The spin Nernst effect may provide a microscopic mechanism for an experimentally observed anomalous thermovoltage in LaFeO 3 /Pt heterostructures, where spin is transferred across the insulator/metal interface when a temperature gradient is applied to LaFeO 3 parallel to the interface. We find that LaFeO 3 exhibits an intrinsic spin Nernst effect when inversion symmetry is broken on the axes parallel to both the applied temperature gradient and the direction of spin transport, which can result in a spin injection across the insulator/metal interface. Furthermore, our paper provides a general derivation of a symmetry-breaking-induced spin Nernst effect, which may open a path to engineering a finite spin Nernst effect in systems where it would otherwise not arise.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗