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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

CO adsorption on MnO(100): Experimental benchmarks compared to DFT

In this study, CO adsorption on the MnO(100) surface was studied using temperature programmed desorption (TPD) and density functional theory (DFT). TPD results show that CO is weakly-bound on MnO(100), with an experimental adsorption energy of -35.6 ± 2.1 kJ/mol at terrace sites in the low coverage limit. PBE simulations suggest that CO adsorption causes an implausible (2 × 2) surface reconstruction. PBE+U simulations show no signs of surface reconstruction, and provide an accurate estimate of the adsorption energy (-36.4 kJ/mol) when combined with the DFT-D3 method with Becke-Jonson damping to correct for van der Waals interactions. This simulation also shows that CO adsorbs C-down onto the Mn 2+ terrace site in a tilted geometry, which is also observed experimentally and computationally on the similarly-structured NiO(100) transition metal oxide surface. TPD results for large doses show a plateauing of the coverage at about 0.4 monolayers of CO at 85 K, with a defect coverage equivalent to 0.08 monolayers. Adsorption associated with defect sites is indicated by a high-temperature desorption tail which is not satisfactorily explained by DFT simulations of simple step or oxygen vacancy defects.

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

Kagome qubit ice

Abstract Topological phases of spin liquids with constrained disorder can host a kinetics of fractionalized excitations. However, spin-liquid phases with distinct kinetic regimes have proven difficult to observe experimentally. Here we present a realization of kagome spin ice in the superconducting qubits of a quantum annealer, and use it to demonstrate a field-induced kinetic crossover between spin-liquid phases. Employing fine control over local magnetic fields, we show evidence of both the Ice-I phase and an unconventional field-induced Ice-II phase. In the latter, a charge-ordered yet spin-disordered topological phase, the kinetics proceeds via pair creation and annihilation of strongly correlated, charge conserving, fractionalized excitations. As these kinetic regimes have resisted characterization in other artificial spin ice realizations, our results demonstrate the utility of quantum-driven kinetics in advancing the study of topological phases of spin liquids.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Temperature-based reactive flow model for triaminotrinitrobenzene (TATB) plastic bonded explosives

A new reactive flow model is presented for triaminotrinitrobenzene (TATB)-based plastic bonded explosives, applicable to shock initiation and steady detonation problems of differing initial temperature. Temperature disequilibrium is assumed between unreacted explosive, material in the vicinity of compressed defects (called hot spots), and reaction products. The model incorporates temperature-dependent decomposition reaction rates. Particularly, Arrhenius model parameters were derived from quantum-based molecular dynamics simulations of TATB decomposition. Further, a model of detonation carbon aggregation is incorporated, describing the slow release of energy inherent to detonation in TATB-based materials. Model parameters were calibrated against gas gun shock initiation experiments and steady detonation rate stick tests. The predictive ability of the model in the shock initiation regime is tested against recent thin pulse experiments. The model is found to perform equally well in predicting the size-effect curve of ambient, cold, and hot rate sticks. The present work demonstrates the viability of incorporating results from subscale simulations into a continuum-scale reactive flow model.

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

Obstructions to gapped phases from noninvertible symmetries

Quantum systems in 3+1 dimensions that are invariant under gauging a one-form symmetry enjoy novel noninvertible duality symmetries encoded by topological defects. These symmetries are renormalization group invariants which constrain dynamics. We show that such noninvertible symmetries often forbid a symmetry-preserving vacuum state with a gapped spectrum. In particular, we prove that a self-dual theory with $\mathbb{Z}^{(1)}_N$ one-form symmetry is gapless or spontaneously breaks the self-duality symmetry unless N = k 2 ⁢ℓ where –1 is a quadratic residue modulo . We also extend these results to noninvertible symmetries arising from invariance under more general gauging operations including, e.g., triality symmetries. Along the way, we discover how duality defects in symmetry-protected topological phases have a hidden time-reversal symmetry that organizes their basic properties. These noninvertible symmetries are realized in lattice gauge theories, which serve to illustrate our results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Enhancement in electro-optic performance of InAlGaAs/GaAs quantum dot lasers by ex situ thermal annealing

Here, this Letter reports the growth, fabrication, and characterization of molecular beam epitaxy (MBE)-grown quaternary InAlGaAs/GaAs quantum dot (QD) lasers emitting at sub-900 nm. The presence of Al in QD-based active regions acts as the origin of defects and non-radiative recombination centers. Applying optimized thermal annealing annihilates the defects in p-i-n diodes, thus lowering the reverse leakage current by six orders of magnitude compared to as-grown devices. A systematic improvement in the optical properties of the devices is also observed in the laser devices with increasing annealing time. At an annealing temperature of 700°C for 180 s, Fabry–Pérot lasers exhibit a lower pulsed threshold current density at infinite length of 570 A/cm 2 .

42 ENGINEERING↗
DOE OSTI2023

Temperature-based reactive flow model for TATB plastic bonded explosives

A new reactive flow model is presented for TATB-based plastic bonded explosives, applicable to shock initiation and detonation problems of differing initial temperature. Temperature disequilibrium is assumed between unreacted explosive, material in the vicinity of compressed defects (called hot spots), and detonation products. The model incorporates temperature-dependent decomposition reaction rates. Arrhenius model parameters were derived from subscale quantum-based molecular dynamics simulations of shock-induced TATB decomposition. Further, a model of detonation carbon aggregation is incorporated, describing the late-time slow release of energy inherent to detonation in TATB-based materials. The predictive ability of the model in the shock initiation regime is tested against recent thin pulse experiments on PBX 9502. Here, the model is found to perform equally well in predicting the size effect curve of ambient, cold, and hot PBX 9502 rate sticks.

Chemistry - Chemical explosives↗
DOE OSTI2024

Scanning probe spectroscopy of sulfur vacancies and MoS 2 monolayers in side-contacted van der Waals heterostructures

We investigate the interplay between vertical tunneling and lateral transport phenomena in electrically contacted van der Waals heterostructures made from monolayer MoS 2 , hBN, and graphene. We compare data taken by low-temperature scanning tunneling spectroscopy to results from room-temperature conductive atomic force spectroscopy on monolayer MoS 2 with sulfur vacancies and with varying hBN layers. We show that for thick hBN barrier layers, where tunneling currents into the conductive substrate are suppressed, a side-contact still enables addressing the defect states in the scanning tunneling microscopy via the lateral current flow. Few-layer hBN realizes an intermediate regime in which the competition between vertical tunneling and lateral transport needs to be considered. The latter is relevant for device structures with both a thin tunneling barrier and a side-contact to the semiconducting layers.

36 MATERIALS SCIENCE↗
NASA NTRS1990

AlSb/InAs/AlSb quantum wells

Researchers studied the InAs/AlSb system recently, obtaining 12nm wide quantum wells with room temperature mobilities up to 28,000 cm(exp 2)/V center dot S and low-temperature mobilities up to 325,000 cm(exp 2)/V center dot S, both at high electron sheet concentrations in the 10(exp 12)/cm(exp 2) range (corresponding to volume concentrations in the 10(exp 18)/cm(exp 2) range). These wells were not intentionally doped; the combination of high carrier concentrations and high mobilities suggest that the electrons are due to not-intentional modulation doping by an unknown donor in the AlSb barriers, presumably a stoichiometric defect, like an antisite donor. Inasmuch as not intentionally doped bulk AlSb is semi-insulating, the donor must be a deep one, being ionized only by draining into the even deeper InAs quantum well. The excellent transport properties are confirmed by other observations, like excellent quantum Hall effect data, and the successful use of the quantum wells as superconductive weak links between Nb electrodes, with unprecendentedly high critical current densities. The system is promising for future field effect transistors (FETs), but many processing problems must first be solved. Although the researchers have achieved FETs, the results so far have not been competitive with GaAs FETs.

Kroemer, Herbert↗
DOE OSTI2022

Dynamic aspects of graphene deformation and fracture from approximate density functional theory

Graphene is one of the most intriguing two-dimensional carbon materials. Its mechanical strength and failure are key concerns for materials engineering and applications. Despite the success of fracture mechanics, the mechanism of how pristine materials fail remains an elusive problem. While many theoretical studies based on molecular dynamics using empirical forcefields have tried to address this question, atomic-scale mechanics are not clearly understood. Especially, a widely employed bond-breaking approach based on the critical bond length has not been rigorously tested. Here, utilizing molecular dynamics simulations with density functional based tight binding, we investigate how the failure of the pristine material initiates. The Wiberg bond order (W BO ) to estimate the change of chemical bonds shows a transition from sp 2 (W BO ~ 1.33) to sp 3 (WBO < 1.0) during the deformation. However, it reveals that a single threshold value for either the WBO or bond length is insufficient to decide failure of pristine material without free edges or defects. Instead, collective behaviors of the local atomic group govern the fracture initiation of pristine graphene. Overall, our study provides dynamic mechanical responses based on quantum mechanics, which have not been captured by empirical forcefields, opening opportunities to design properties by precisely coupling the mechanics and quantum mechanics.

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

Revealing Possible Coherence Limiting Sources in Superconducting Qubit with Advanced Electron Microscopy

Superconducting materials hold great potential for solid-state quantum computing. Their fabrication relies on established semiconductor fabrication techniques, such as thin film deposition and lithography, but the complex processing steps can result in defects at the qubits' interfaces and surfaces that can negatively impact coherence time. To improve superconducting qubit performance, it is essential to understand the structural features, at the atomic scale, that may act as sources of decoherence limiting factor in both the Josephson junction (JJ) and resonators, which are key components of superconducting qubit. This talk will present our recent studies on the microstructures in a 2D-transmon, with an emphasis on the JJ. For this research, a combination of advanced microscopy techniques, including high-resolution (S)TEM imaging, and spectroscopy (EDS and EELS) are used to identify possible coherence-limiting defects or structural features.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Quantum duality in electromagnetism and the fine structure constant

We describe the interplay between electric-magnetic duality and higher symmetry in Maxwell theory. When the fine structure constant is rational, the theory admits noninvertible symmetries which can be realized as composites of electric-magnetic duality and gauging a discrete subgroup of the one-form global symmetry. These noninvertible symmetries are approximate quantum invariances of the natural world which emerge in the infrared below the mass scale of charged particles. We construct these symmetries explicitly as topological defects and illustrate their action on local and extended operators. We also describe their action on boundary conditions and illustrate some consequences of the symmetry for Hilbert spaces of the theory defined in finite volume. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2020

$\mathcal{PT}$-Symmetric Topological Edge-Gain Effect

In this work, we demonstrate a non-Hermitian topological effect that is characterized by having complex eigenvalues only in the edge states of a topological material, despite the fact that the material is completely uniform. Such an effect can be constructed in any topological structure formed by two gapped subsystems, e.g., a quantum spin-Hall system, with a suitable non-Hermitian coupling between the spins. The resulting complex-eigenvalued edge state is robust against defects due to the topological protection. In photonics, such an effect can be used for the implementation of topological lasers, in which a uniform pumping provides gain only in the edge lasing state. Furthermore, such a topological lasing model is reciprocal and is thus compatible with standard photonic platforms.

42 ENGINEERING↗
DOE OSTI2023

Distinguishing erbium dopants in Y 2 O 3 by site symmetry: Ab initio theory of two spin-photon interfaces

Here, we present a first-principles study of the defect formation and electronic structure of erbium (Er)–doped yttria (Y 2 O 3 ). This is an emerging material for spin-photon interfaces in quantum information science due to the narrow-linewidth optical emission from Er dopants at standard telecommunication wavelengths and their potential for quantum memories and transducers. We calculate formation energies of neutral and negatively and positively charged Er dopants and find the charge-neutral configuration to be the most stable, consistent with experiment. Of the two substitutional sites of Er for Y, the C 2 (more relevant for quantum memories) and C 3i (more relevant for quantum transduction), we identify the former as possessing the lowest formation energy. The electronic properties are calculated using the Perdew-Burke-Ernzerhof functional along with the Hubbard U parameter and spin-orbit coupling, which yields a ~ 6 μ B orbital and a ~ 3 μ B spin magnetic moment, and 11 electrons in the Er 4 f shell, confirming the formation of charge-neutral Er 3+ . This standard density functional theory approach underestimates the band gap of the host and lacks a first-principles justification for U . To overcome these issues we performed screened hybrid functional calculations, including a negative U for the 4 f orbitals, with mixing (α) and screening (w) parameters. These produced robust electronic features with slight modifications in the band gap and the 4 f splittings depending on the choice of tuning parameters. We also computed the many-particle electronic excitation energies and compared them with experimental values from photoluminescence.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Fluorescent CQD-Doped Styrene Acrylic Emulsion Coating Film with Enhanced Optical Properties

Styrene acrylic emulsions (SAEs) have emerged as a promising material for water-based coatings. However, they are still limited by their own defects in practical applications, poor weatherability, and degradation of performance at lower or higher temperatures. Here, we introduce a facile approach to producing fluorescent carbon quantum dots (CQDs) from wood processing residues and fabricating fluorescent CQD/SAE coating films via emulsion-casting. The addition of the fluorescent CQDs enhanced the optical performance of the CQD/SAE coating films. The fluorescent CQDs were prepared via a hydrothermal approach and were obtained after heating at 180 °C for 6 h at a reaction concentration of 50 mg/mL. The synthesized CQDs resulted in a high fluorescence, and the CQDs had an average size of 1.63 nm. Various concentrations of the fluorescent CQDs were doped into the SAE coating film, which improved its optical properties. We also characterized and discussed the products and then explored their optical properties. This study presents the potential of fluorescent CQD/SAE coating films for applications in anti-counterfeiting coatings, fluorescent adhesives, and papermaking.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Phase transitions triggered by quantum fluctuations in the inflationary universe

The dynamics of a second-order phase transition during inflation, which is induced by time-variation of spacetime curvature, is studied as a natural mechanism to produce topological defects of typical grand unification scales such as cosmic strings or global textures. It is shown that their distribution is almost scale-invariant with small- and large-scale cutoffs. Also discussed is how these cutoffs are given.

Nagasawa, Michiyasu↗
DOE OSTI2024

Iron dopant energy levels in β-Ga 2 O 3

The energetic positions of the two Fe dopant levels in the bandgap of β-Ga 2 O 3 are determined to be at 3.05(±0.05) and 3.85(±0.05) eV below the conduction band minimum from transmission measurements employing a sub-picosecond tunable ultraviolet laser radiation source. A further measurement of the quantum efficiency of photoelectron emission from the Fe:Ga 2 O 3 (010) photocathode is consistent with the obtained absorption data and a dominant optical phonon assisted Franck–Condon emission mechanism, while also providing an estimate of 100 ps for the conduction band electron lifetime.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Effect of indium alloying on the charge carrier dynamics of thick-shell InP/ZnSe quantum dots

In this work, thick-shell InP/ZnSe III–V/II–VI quantum dots (QDs) were synthesized with two distinct interfaces between the InP core and ZnSe shell: alloy and core/shell. Despite sharing similar optical properties in the spectral domain, these two QD systems have differing amounts of indium incorporation in the shell as determined by high-resolution energy-dispersive x-ray spectroscopy scanning transmission electron microscopy. Ultrafast fluorescence upconversion spectroscopy was used to probe the charge carrier dynamics of these two systems and shows substantial charge carrier trapping in both systems that prevents radiative recombination and reduces the photoluminescence quantum yield. The alloy and core/shell QDs show slight differences in the extent of charge carrier localization with more extensive trapping observed in the alloy nanocrystals. Despite the ability to grow a thick shell, structural defects caused by III–V/II–VI charge carrier imbalances still need to be mitigated to further improve InP QDs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗