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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Filming movies of attosecond charge migration in single molecules with high harmonic spectroscopy

Electron migration in molecules is the progenitor of chemical reactions and biological functions after light-matter interaction. Following this ultrafast dynamics, however, has been an enduring endeavor. Here we demonstrate that, by using machine learning algorithm to analyze high-order harmonics generated by two-color laser pulses, we are able to retrieve the complex amplitudes and phases of harmonics of single fixed-in-space molecules. These complex dipoles enable us to construct movies of laser-driven electron migration after tunnel ionization of N 2 and CO 2 molecules at time steps of 50 attoseconds. Moreover, the angular dependence of the migration dynamics is fully resolved. By examining the movies, we observe that electron holes do not just migrate along the laser polarization direction, but may swirl around the atom centers. Our result establishes a general scheme for studying ultrafast electron dynamics in molecules, paving a way for further advance in tracing and controlling photochemical reactions by femtosecond lasers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Experimentally revealing anomalously large dipoles in the dielectric of a quantum circuit

Quantum two-level systems (TLSs) intrinsic to glasses induce decoherence in many modern quantum devices, such as superconducting qubits. Although the low-temperature physics of these TLSs is usually well-explained by a phenomenological standard tunneling model of independent TLSs, the nature of these TLSs, as well as their behavior out of equilibrium and at high energies above 1 K, remain inconclusive. Here we measure the non-equilibrium dielectric loss of TLSs in amorphous silicon using a superconducting resonator, where energies of TLSs are varied in time using a swept electric field. Our results show the existence of two distinct ensembles of TLSs, interacting weakly and strongly with phonons, where the latter also possesses anomalously large electric dipole moment. These results may shed new light on the low temperature characteristics of amorphous solids, and hold implications to experiments and applications in quantum devices using time-varying electric fields.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Trapping and detection of single rubidium atoms in an optical dipole trap using a long-focus objective lens

The trapping of single atoms in optical dipole traps is widely used in experiments on the implementation of quantum processors based on neutral atoms, and studying interatomic interactions. Typically, such experiments employ lenses with a large numerical aperture (NA > 0.5), highly sensitive EMCCD cameras, or photon counters. In this work, we demonstrate trapping and detection of single rubidium atoms using a long-focus objective lens with a numerical aperture NA = 0.172 and a FLir Tau CNV sCMOS camera. (paper)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Effect of activation temperature on quantum efficiency and lifetime of NEA truncated nanocone array GaAs photocathode

This study investigates the quantum efficiency (QE) and operational lifetime of a negative electron affinity GaAs truncated nanocone array (TNCA) photocathode benchmarked against a conventional flat GaAs photocathode under varying activation temperatures. The TNCA structure demonstrated a QE of up to 13.6% at 590 nm with room temperature (RT) activation—approximately 1.5 times higher than its flat counterpart. This enhancement is due to Mie resonance effects within the nanostructure, as confirmed by finite-difference time-domain simulations. Moreover, the TNCA photocathode exhibits significantly extended charge lifetime, with enhancement factors of ∼6.1 and ∼19.8 under RT and 50 °C activations, respectively. These gains are primarily attributed to increased effective surface area and optimized dipole layer formation at elevated temperatures. In addition, shorter excitation wavelengths further contribute to lifetime improvements. These findings underscore the TNCA GaAs photocathode’s potential as a high QE, long lifetime electron source for many large-scale electron accelerators.

Cs-NF3 activation↗
DOE OSTI2023

Compact Multicell Superconducting Crab Cavity for ILC

We propose a novel design of a crab cavity (CC) for the ILC project with low parasitic High Order Modes (HOM) losses and preserving the beam emittance, which is critical for operation with high beam current intensity. Multiple electrodes immersed in the hollow waveguide form a trapped-mode resonator. The transverse components of the electromagnetic field of the trapped dipole mode induce a transverse kick and efficiently deflect charged particles passing through the cavity. We present a scalable design of a superconducting Quasi-waveguide Multicell Resonator (QMiR) seamlessly connected with a beam vacuum chamber. The cavity is completely open at both ends, which significantly reduces the maximum loaded quality factor of the higher order modes (HOM), avoids complex HOM couplers, and thus simplifies the mechanical design of the cavity. The same port is used to feed RF power to the operating mode and to extract the same order modes (SOM). Finally, we estimate the expected cryogenic losses, HOM impedance limits, RF input power required, and frequency tuning for a QMiR cavity designed to operate at 2.6 GHz.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Simulation of GaN-based light emitting diodes incorporating composition fluctuation effects

III-Nitride light emitting diodes (LEDs) are widely used in a range of high efficiency lighting and display applications, which has enabled significant energy savings in the last decade. Despite the wide application of GaN LEDs, transport mechanisms across InGaN/GaN heterostructures in these devices are not well explained. Fixed polarization sheet charges at InGaN/GaN interfaces lead to large interface dipole charges, which create large potential barriers to overcome. One-dimensional models for transport across such heterostructures predict turn-on voltages that are significantly higher than that found in real devices. As a result, conventional models for transport cannot predict the performance of new designs such as for longer wavelength LEDs or for multi-quantum well LEDs. In this work, we show that incorporating low and high indium compositions within quantum wells at the submicrometer scale can provide an accurate prediction of the characteristics of GaN/InGaN light emitting diodes.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Accurate calculation of many-body energies in water clusters using a classical geometry-dependent induction model

We incorporate geometry-dependent distributed multipole and polarizability surfaces into an induction model that is used to describe the 3- and 4-body terms of the interaction between water molecules. The expansion is carried out up to hexadecapole with the multipoles distributed on the atom sites. Dipole-dipole, dipole-quadrupole, and quadrupole-quadrupole distributed polarizabilities are used to represent the response of the multipoles to an electric field. We compare the model against two large databases consisting of 43,844 3-body terms and 3,603 4-body terms obtained from high level ab initio calculations previously used to fit the MB-pol and q-AQUA interaction potentials. The classical induction model with no adjustable parameters reproduces the ab-initio 3- and 4-body terms contained in these teo Databases with a Root-Mean-Square-Error (RMSE) of 0.104/0.058 and a Mean-Absolute-Error (MAE) of 0.054/0.026 kcal/mol, respectively, results that are on a par with those obtained 1 by fitting the same data using tens of thousands of Permutationally Invariant Polynomials (PIPs). This demonstrates the accuracy of this physically motivated model in describing the 3- and 4-body terms in the interactions between water molecules with no adjustable parameters. The triple-dipole-dispersion energy was included in the 3-body energy and was found to be small but not quite negligible. The model represents a practical, efficient and transferable approach for obtaining accurate non-additive interactions for multi-component systems without the need of performing tens of thousands of high level electronic structure calculations and fitting them with tens of thousands of PIPs.

molecular analysis water, aqueous↗
DOE OSTI2021

Cartesian message passing neural networks for directional properties: Fast and transferable atomic multipoles

The message passing neural network (MPNN) framework is a promising tool for modeling atomic properties but is, until recently, incompatible with directional properties, such as Cartesian tensors. We propose a modified Cartesian MPNN (CMPNN) suitable for predicting atom-centered multipoles, an essential component of ab initio force fields. The efficacy of this model is demonstrated on a newly developed dataset consisting of 46 623 chemical structures and corresponding high-quality atomic multipoles, which was deposited into the publicly available Molecular Sciences Software Institute QCArchive server. We show that the CMPNN accurately predicts atom-centered charges, dipoles, and quadrupoles and that errors in the predicted atomic multipoles have a negligible effect on multipole–multipole electrostatic energies. The CMPNN is accurate enough to model conformational dependencies of a molecule’s electronic structure. This opens up the possibility of recomputing atomic multipoles on the fly throughout a simulation in which they might exhibit strong conformational dependence.

Glick, Zachary L. (ORCID:0000000309002849)↗
DOE OSTI2023

Strong-field nonsequential double photoionization using virtual-detector theory with path summation

We present an ab initio study of the nonsequential strong-field ionization dynamics of a model two-electron atom with helium character. Single- and double-ionization events are characterized and displayed using detector signals extracted at different points in the two-electron two-dimensional space. The double photoelectron momentum distribution is calculated via coherent path-summation over virtual-particle trajectories. A comparison is made between the momentum distributions obtained with the virtual-detector method, the Schrödinger wave function, and the time-dependent surface flux method developed by Tao and Scrinzi [New J. Phys. 14, 013021 (2012)]. Insights into different ionization and electron recollision pathways are gained from detailed virtual-particle tracking and energy-time readouts. Furthermore, this study demonstrates the extension of virtual-detector theory to strong-field multielectron quantum dynamics and highlights the importance of the evolving quantum phase in quasiclassical electron propagation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Permanent Magnets for the CEBAF 24GeV Upgrade

An upgrade of the CEBAF facility to double its present energy of 12GeV has been proposed. To provide double the number of linac passes using the existing five stacked arc beamlines, some beamlines are replaced by fixed-field accelerator (FFA) arcs, allowing multiple energies to pass through the same magnets. A solution is presented in which two of the existing electromagnetic beamlines are replaced with permanent magnet non-scaling FFA arcs, as demonstrated at CBETA. The two-stage design reduces peak magnetic field and synchrotron radiation loss compared to using a single stage. FFAs do not pulse their magnets, making permanent magnets a promising and power-efficient technology option. However, the magnetic field requirements are still at the high end of accelerator permanent magnets produced thus far (1.6T peak on beam), while the magnets must also be combined-function, having a gradient with a dipole offset. Designs using a novel oval aperture and open midplane within an adapted Halbach magnet are presented.

Brooks, S. J.↗
DOE OSTI2021

Theoretical level energies, radiative lifetimes and transitions in W IX

The atomic states of the W IX (W{sup 8+}) tungsten ion lying below the W{sup 9+} ionisation threshold have been studied theoretically, employing the multiconfiguration Dirac–Hartree–Fock method with configuration interaction. The level electronic structures and their energies are presented. The electric dipole (E1), magnetic dipole (M1), electric quadrupole (E2), and magnetic quadrupole (M2) radiative transitions have been computed in order to calculate the radiative lifetimes of given states. Transition wavelengths, energies, and decay rates are also presented for selected high-intensity E1 transitions. The configuration interaction method was applied to estimate electron correlation effects. The aim of the present research was to fill a lack of atomic data for low-charged tungsten ions, which may be useful in low-temperature plasma diagnostics and may form the base for collisional–radiative modelling of spectra for low-charged tungsten ions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Complex Oxides under Simulated Electric Field: Determinants of Defect Polarization in AB O 3 Perovskites

Abstract Polarization of ionic and electronic defects in response to high electric fields plays an essential role in determining properties of materials in applications such as memristive devices. However, isolating the polarization response of individual defects has been challenging for both models and measurements. Here the authors quantify the nonlinear dielectric response of neutral oxygen vacancies, comprised of strongly localized electrons at an oxygen vacancy site, in perovskite oxides of the form AB O 3 . Their approach implements a computationally efficient local Hubbard U correction in density functional theory simulations. These calculations indicate that the electric dipole moment of this defect is correlated positively with the lattice volume, which they varied by elastic strain and by A‐site cation species. In addition, the dipole of the neutral oxygen vacancy under electric field increases with increasing reducibility of the B‐site cation. The predicted relationship among point defect polarization, mechanical strain, and transition metal chemistry provides insights for the properties of memristive materials and devices under high electric fields.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Role of dipole-forbidden autoionizing resonances in nonresonant one-color two-photon single ionization of N 2

We present an experimental and theoretical energy- and angle-resolved study on the photoionization dynamics of non-resonant one-color two-photon single valence ionization of neutral N$_2$ molecules. Using 9.3 eV photons produced via high harmonic generation and a 3-D momentum imaging spectrometer, we detect the photoelectrons and ions produced from one-color two-photon ionization in coincidence. Photoionization of N$_2$ populates the X $^2\Sigma^+_g$, A $^2\Pi_u$, and B $^2\Sigma^+_u$ ionic states of N$_2^+$, where the photoelectron angular distributions associated with the X $^2\Sigma^+_g$ and A $^2\Pi_u$ states both vary with changes in photoelectron kinetic energy of only a few hundred meV. We attribute the rapid evolution in the photoelectron angular distributions to the excitation and decay of dipole-forbidden autoionizing resonances that belong to series of different symmetries, all of which are members of the Hopfield series, and compete with the direct two-photon single ionization.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Microstructure, Texture, and Strength Development during High-Pressure Torsion of CrMnFeCoNi High-Entropy Alloy

The equiatomic face-centered cubic high-entropy alloy CrMnFeCoNi was severely deformed at room and liquid nitrogen temperature by high-pressure torsion up to shear strains of about 170. Its microstructure was analyzed by X-ray line profile analysis and transmission electron microscopy and its texture by X-ray microdiffraction. Microhardness measurements, after severe plastic deformation, were done at room temperature. It is shown that at a shear strain of about 20, a steady state grain size of 24 nm, and a dislocation density of the order of 1016 m−2 is reached. The dislocations are mainly screw-type with low dipole character. Mechanical twinning at room temperature is replaced by a martensitic phase transformation at 77 K. The texture developed at room temperature is typical for sheared face-centered cubic nanocrystalline metals, but it is extremely weak and becomes almost random after high-pressure torsion at 77 K. The strength of the nanocrystalline material produced by high-pressure torsion at 77 K is lower than that produced at room temperature. The results are discussed in terms of different mechanisms of deformation, including dislocation generation and propagation, twinning, grain boundary sliding, and phase transformation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Band Edge Control of Quasi–2D Metal Halide Perovskites for Blue Light–Emitting Diodes with Enhanced Performance

Perovskite light–emitting diodes (PeLEDs) have received great attention for their potential as next–generation display technology. While remarkable progress has been achieved in green, red, and near–infrared PeLEDs with external quantum efficiencies (EQEs) exceeding 20%, obtaining high performance blue PeLEDs remains a challenge. Poor charge balance due to large charge injection barriers in blue PeLEDs has been identified as one of the major roadblocks to achieve high efficiency. Here band edge control of perovskite emitting layers for blue PeLEDs with enhanced charge balance and device performance is reported. By using organic spacer cations with different dipole moments, that is, phenethyl ammonium (PEA), methoxy phenethyl ammonium (MePEA), and 4–fluoro phenethyl ammonium (4FPEA), the band edges of quasi–2D perovskites are tuned without affecting their band gaps. Furthermore, detailed characterization and computational studies have confirmed the effect of dipole moment modification to be mostly electrostatic, resulting in changes in the ionization energies of ≈0.45 eV for MePEA and ≈ –0.65 eV for 4FPEA based thin films relative to PEA–based thin films. With improved charge balance, blue PeLEDs based on MePEA quasi–2D perovskites show twofold increase of the EQE as compared to the control PEA based devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Spatially varying colloidal phase behavior on multi-dimensional energy landscapes

A method is reported to determine equilibrium concentration profiles and local phase behavior for colloids on multi-dimensional energy landscapes. A general expression is derived based on local particle concentration and osmotic pressure differences that are balanced by forces on colloids due to energy landscape gradients. This analysis is applied to colloidal particles in high frequency AC electric fields within octupolar electrodes, where the energy landscape can be shaped in two dimensions. These results are also directly applicable to any particles having induced dipoles in spatially non-uniform electromagnetic fields. Predictions based on modelling colloids with an effective hard disk equation of state indicate inhomogeneous solid and fluid states coexisting on different shaped energy landscapes including multiple minima. Model predictions show excellent agreement with time-averaged Brownian Dynamic simulations at equilibrium. Findings demonstrate a general approach to understand colloidal phase behavior on energy landscapes due to external fields, which could enable control of colloidal microstructure on morphing energy landscapes and the inverse design of fields to assemble hierarchically structured colloidal materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Quantum efficiency enhancement in simulated nanostructured negative electron affinity GaAs photocathodes

We report nanostructured negative electron affinity GaAs photocathodes for a polarized electron source are studied using finite difference time domain optical simulation. The structures studied are nanosquare columns, truncated nanocones, and truncated nanopyramids. Mie-type resonances in the 700–800 nm waveband, suitable for generation of polarized electrons, are identified. At resonance wavelengths, the nanostructures can absorb up to 99% of the incident light. For nanosquare columns and truncated nanocones, the maximum quantum efficiency (QE) at 780 nm obtained from simulation is 27%, whereas for simulated nanopyramids, the QE is ~21%. The high photocathode quantum efficiency is due to the shift of Mie resonance toward the longer wavelength, leading to increased light absorption. The field profile distribution shows the excitation of dipole and quadrupole modes within the nanostructures at resonant frequencies. This leads to enhanced photoabsorption and photoelectron generation closer to emission surfaces than for a flat photocathode. The enhanced photoabsorption and reduced electron transport distance for the nanostructured photocathode enhance its QE compared to that for the flat surface wafer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

20 T Dipole Magnet Based on Hybrid HTS/LTS Cos-Theta Coils with Stress Management

This paper presents the design concept of the dipole magnet with 50 mm aperture, 20 T nominal field and 13% margin based on a six-layer cos-theta (CT) hybrid coil design. Due to the high stresses and strains in the coil at high field, Stress Management (SM) elements are implemented in the CT coil geometry. The results of magnet magnetic analysis are presented and discussed. The key parameters of this design are compared with the parameters of similar magnets based on block-type and canted cos-theta coils.

43 PARTICLE ACCELERATORS↗