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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Emergence of flat bands and ferromagnetic fluctuations via orbital-selective electron correlations in Mn-based kagome metal

Kagome lattice has been actively studied for the possible realization of frustration-induced two-dimensional flat bands and a number of correlation-induced phases. Currently, the search for kagome systems with a nearly dispersionless flat band close to the Fermi level is ongoing. Here, by combining theoretical and experimental tools, we present Sc 3 Mn 3 Al 7 Si 5 as a novel realization of correlation-induced almost-flat bands in the kagome lattice in the vicinity of the Fermi level. Our magnetic susceptibility, 27 Al nuclear magnetic resonance, transport, and optical conductivity measurements provide signatures of a correlated metallic phase with tantalizing ferromagnetic instability. Our dynamical mean-field calculations suggest that such ferromagnetic instability observed originates from the formation of nearly flat dispersions close to the Fermi level, where electron correlations induce strong orbital-selective renormalization and manifestation of the kagome-frustrated bands. In addition, a significant negative magnetoresistance signal is observed, which can be attributed to the suppression of flat-band-induced ferromagnetic fluctuation, which further supports the formation of flat bands in this compound. These findings broaden a new prospect to harness correlated topological phases via multiorbital correlations in 3d-based kagome systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The effect of rare-earth substitution on the Debye temperature of inorganic phosphors

In the quest to predict photoluminescent efficiency in rare-earth substituted inorganic phosphors, research has shown that materials consisting of ordered, rigid crystal structures tend to possess the highest photoluminescent quantum yields. A compound's Debye temperature (Θ D ), which can be calculated using ab initio calculations, is an ideal proxy for quantitatively comparing structural rigidity among different inorganic compounds, allowing potentially efficient phosphors to be selected from large crystal structure databases. However, the high computational cost of these calculations limits estimating Θ D for unsubstituted host crystal structures only. It is assumed that the low substitution concentration of the rare-earth luminescent center does not significantly influence a material's Debye temperature. This work evaluates the validity of this approximation by examining the effect of luminescent center substitution on a host structure's Θ D . Two well-known phosphors, (Y 1– x Ce x ) 3 Al 5 O 12 ( x = 0 – 0.05) and Ba 1-δ Eu δ MgAl 10 O 17 (δ = 0 – 0.15), were synthesized with varying rare-earth concentrations, while Θ D was computationally estimated and then determined by ultrasonic pulse-echo speed-of-sound and low-temperature heat capacity measurements. Overall, the ensuing results provide key implications for using Θ D as a proxy for structural rigidity in substituted inorganic compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Temporally decoherent and spatially coherent vibrations in metal halide perovskites

The long carrier lifetime and defect tolerance in metal halide perovskites (MHPs) are major contributors to the superb performance of MHP optoelectronic devices. Large polarons were reported to be responsible for the long carrier lifetime. Yet microscopic mechanisms of the large polaron formation, including the so-called phonon melting, are still under debate. In this study, time-of-flight inelastic neutron scattering experiments and first-principles density-functional theory calculations were employed to investigate the lattice vibrations (or phonon dynamics) in methylammonium lead iodide, a prototypical example of MHPs. Our findings are that optical phonons lose temporal coherence gradually with increasing temperature which vanishes at the orthorhombic-to-tetragonal structural phase transition. Surprisingly, however, we found that the spatial coherence is still retained throughout the decoherence process. We argue that the temporally decoherent and spatially coherent vibrations contribute to the formation of large polarons in this metal halide perovskite.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Combinatorial Cu-Ni Alloy Thin-Film Catalysts for Layer Number Control in Chemical Vapor-Deposited Graphene

We synthesized a combinatorial library of CuxNi1−x alloy thin films via co-sputtering from Cu and Ni targets to catalyze graphene chemical vapor deposition. The alloy morphology, composition, and microstructure were characterized via scanning electron microscopy (SEM), energy dispersive x-ray spectroscopy (EDS), and X-ray diffraction (XRD), respectively. Subsequently, the CuxNi1−x alloy thin films were used to grow graphene in a CH4-Ar-H2 ambient at atmospheric pressure. The underlying rationale is to adjust the CuxNi1−x composition to control the graphene. Energy dispersive x-ray spectroscopy (EDS) analysis revealed that a continuous gradient of CuxNi1−x (25 at. % < x < 83 at.%) was initially achieved across the 100 mm diameter substrate (~0.9%/mm composition gradient). The XRD spectra confirmed a solid solution was realized and the face-centered cubic lattice parameter varied from ~3.52 to 3.58 A˙, consistent with the measured composition gradient, assuming Vegard’s law. Optical microscopy and Raman analysis of the graphene layers suggest single layer growth occurs with x > 69 at.%, bilayer growth dominates from 48 at.% < x < 69 at.%, and multilayer (≥3) growth occurs for x < 48 at.%, where x is the Cu concentration. Finally, a large area of bi-layer graphene was grown via a CuxNi1−x catalyst with optimized catalyst composition and growth temperature.

2D materials↗
DOE OSTI2025

IOTA Experiment for Proton Pulse Compression at Extreme Space-Charge

The longitudinal compression of high-intensity, space-charge-dominated proton bunches is a critical requirement for future proton-driven muon colliders. We propose a proton bunch compression experiment at the Integrable Optics Test Accelerator (IOTA) storage ring at Fermilab to investigate optimal radio-frequency (RF) cavity parameters and lattice configurations. IOTA is a compact, fixed-energy storage ring dedicated to beam physics Research and Development and capable of circulating a 2.5 MeV proton beam under extreme space-charge conditions. Using the ImpactX code with its 3D space-charge solver, simulations indicate that the bunch length can be rapidly reduced by at least a factor of two without appreciable degradation of transverse beam quality--even in the strong space-charge regime. However, longitudinal defocusing due to the space-charge remains a significant challenge in short-pulsed intense proton bunches, and the optimization of compression under these conditions is discussed.

Simons, B. D. [Northern Illinois U.]↗
DOE OSTI2026

Lattice anharmonicity effects in fluorite oxide single crystals and anomalous increase in phonon lifetime in ceria at elevated temperature

Here, we investigate the temperature dependence of the frequency and linewidth of the triply degenerate T 2g zone-centered optical phonon in flux-grown ceria and hydrothermally synthesized thoria single crystals from room temperature to 1273 K using Raman spectroscopy. Both crystals exhibit an expected increase in the phonon linewidth with temperature due to enhanced phonon–phonon scattering. However, ceria displays an anomalous linewidth reduction in the temperature range of 1023–1123 K. First-principles phonon linewidth calculations considering cubic and quartic phonon interactions within temperature-independent phonon dispersion fail to describe this anomaly. A parameterization of the temperature-dependent second-order interatomic force constants based on previously reported phonon dispersion measured at room and high temperatures predicts a deviation from the monotonic linewidth increase, albeit at temperatures lower than those observed experimentally for ceria. The qualitative agreement in the trend of temperature-dependent linewidth suggests that lattice anharmonicity-induced phonon renormalization plays a role in phonon lifetime. Specifically, a change in the overlap between softened acoustic and optical branches in the dispersion curve reduces the available phonon scattering phase space of the Raman-active mode at the zone center, leading to an increased phonon lifetime within a narrow temperature interval. These findings provide insights into higher-order anharmonic interactions in ceria and thoria, motivating further investigations into the role of anharmonicity-induced phonon renormalization on phonon lifetimes at high temperatures.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2011

Aromatic Structure in Simulates Titan Aerosol

Observations of Titan by the Cassini Composite Infrared Spectrometer (CIRS) between 560 and 20 per centimeter (approximately 18 to 500 micrometers) have been used to infer the vertical variations of Titan's ice abundances, as well as those of the aerosol from the surface to an altitude of 300 km [1]. The aerosol has a broad emission feature centered approximately at 140 per centimeter (71 micrometers). As seen in Figure 1, this feature cannot be reproduced using currently available optical constants from laboratory-generated Titan aerosol analogs [2]. The far-IR is uniquely qualified for investigating low-energy vibrational motions within the lattice structures of COITIDlex aerosol. The feature observed by CIRS is broad, and does not likely arise from individual molecules, but rather is representative of the skeletal movements of macromolecules. Since Cassini's arrival at Titan, benzene (C6H6) has been detected in the atmosphere at ppm levels as well as ions that may be polycyclic aromatic hydrocarbons (PAHs) [3]. We speculate that the feature may be a blended composite that can be identified with low-energy vibrations of two-dimensional lattice structures of large molecules, such as PAHs or nitrogenated aromatics. Such structures do not dominate the composition of analog materials generated from CH4 and N2 irradiation. We are performing studies forming aerosol analog via UV irradiation of aromatic precursors - specifically C6H6 - to understand how the unique chemical architecture of the products will influence the observable aerosol characteristics. The optical and chemical properties of the aromatic analog will be compared to those formed from CH4/N2 mixtures, with a focus on the as-yet unidentified far-IR absorbance feature. Preliminary results indicate that the photochemically-formed aromatic aerosol has distinct chemical composition, and may incorporate nitrogen either into the ring structure or adjoined chemical groups. These compositional differences are demonstrated in the aerosol mass spectra shown in Figure 2. The aromatic aerosol also demonstrates strong chemical reactivity when exposed to laboratory air, indicating substantial stored chemical potential. Oxidatoin and solubility studies wil be presented and implicatoins for prebiotic chemistry o nTitan will be discussed.

Trainer, Melissa G.↗
DOE OSTI2021

Light–matter coupling in large-area van der Waals superlattices

Two-dimensional (2D) crystals have renewed opportunities in design and assembly of artificial lattices without the constraints of epitaxy. However, the lack of thickness control in exfoliated van der Waals (vdW) layers prevents realization of repeat units with high fidelity. Recent availability of uniform, wafer-scale samples permits engineering of both electronic and optical dispersions in stacks of disparate 2D layers with multiple repeating units. In this study, we present optical dispersion engineering in a superlattice structure comprising alternating layers of 2D excitonic chalcogenides and dielectric insulators. By carefully designing the unit cell parameters, we demonstrate greater than 90% narrow band absorption in less than 4 nm of active layer excitonic absorber medium at room temperature, concurrently with enhanced photoluminescence in square-centimetre samples. These superlattices show evidence of strong light–matter coupling and exciton–polariton formation with geometry-tuneable coupling constants. Our results demonstrate proof of concept structures with engineered optical properties and pave the way for a broad class of scalable, designer optical metamaterials from atomically thin layers.

2D Crystals↗
DOE OSTI2020

THE LHeC ERL – OPTICS AND PERFORMANCE OPTIMIZATION

Unprecedently high luminosity of 1034 cm-2s-1, prom-ised by the LHeC accelerator complex poses several beam dynamics and lattice design challenges. Here we present beam dynamics driven approach to accelerator design, which in particular, addresses emittance dilution due to quantum excitations and beam breakup instability in a large scale, multi-pass Energy Recovery Linac (ERL). The use of ERL accelerator technology to provide im-proved beam quality and higher brightness continues to be the subject of active community interest and active accelerator development of future Electron Ion Colliders (EIC). Here, we employ current state of though for ERLs aiming at the energy frontier EIC. The main thrust of these studies was to enhance the collider performance, while limiting overall power consumption through explor-ing interplay between emittance preservation and effi-ciencies promised by the ERL technology.

Bogacz, Slawomir↗
DOE OSTI2020

Moiré and beyond in transition metal dichalcogenide twisted bilayers

Abstract Fabricating van der Waals bilayer heterostructures (BL-HS) by stacking the same or different two-dimensional layers, offers a unique physical system with rich electronic and optical properties. Twist-angle between component layers has emerged as a remarkable parameter that can control the period of lateral confinement, and nature of the exciton (Coulomb bound electron–hole pair) in reciprocal space thus creating exotic physical states including moiré excitons (MXs). In this review article, we focus on opto-electronic properties of excitons in transition metal dichalcogenide semiconductor twisted BL-HS. We look at existing evidence of MXs in localized and strongly correlated states, and at nanoscale mapping of moiré superlattice and lattice-reconstruction. This review will be helpful in guiding the community as well as motivating work in areas such as near-field optical measurements and controlling the creation of novel physical states.

Materials Science↗
DOE OSTI2023

Half‐Integer Topological Charge Polarization of Quasi‐Dirac Bound States in the Continuum

Abstract The non‐trivial polarization topology of bound states in the continuum (BICs) provides new strategies in nanophotonics. The polarization topology depends on the geometric parameters and energy‐momentum dispersion of the system and can be engineered to add specific functionalities for light molding. Herein, such a possibility is investigated by studying the topology of the polarization states associated with the optical field radiated by BICs when Dirac‐cone‐degeneracy is lifted. The opening of a pseudogap in the Dirac cone dispersion of square‐lattice dielectric photonic crystal slabs is achieved by tuning the slab thickness. First, the emergence of half‐integer topological charges without the requirement of BIC annihilation is theoretically shown, which instead occurs when in‐plane inversion symmetry is broken. Then, using spin‐to‐orbital angular momentum conversion, the theory of half‐integer topological charges mediated by BICs is demonstrated and experimentally proved. The same device is able to give rise to vortices with different orbital angular momentum depending on the way it is illuminated, thus improving the potential of optical multiplexing. In addition, the additive character of the topology‐induced phase‐vortex generation is finally demonstrated for both integer and half‐integer charges using also vortex states as input beams, which is of relevance for information delivery.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Beyond Graphene: Low-Symmetry and Anisotropic 2D Materials

Low-symmetry 2D materials—such as ReS 2 and ReSe 2 monolayers, black phosphorus monolayers, group-IV monochalcogenide monolayers, borophene, among others—have more complex atomistic structures than the honeycomb lattices of graphene, hexagonal boron nitride, and transition metal dichalcogenides. The reduced symmetries of these emerging materials give rise to inhomogeneous electron, optical, valley, and spin responses, as well as entirely new properties such as ferroelasticity, ferroelectricity, magnetism, spin-wave phenomena, large nonlinear optical properties, photogalvanic effects, and superconductivity. Novel electronic topological properties, nonlinear elastic properties, and structural phase transformations can also take place due to low symmetry. Lastly, the “Beyond Graphene: Low-Symmetry and Anisotropic 2D Materials” Special Topic was assembled to highlight recent experimental and theoretical research on these emerging materials.

2D materials↗
DOE OSTI2025

Monochromatization interaction region optics design for direct s-channel Higgs production at FCC-ee

The FCC-ee offers the potential to measure the electron Yukawa coupling via direct s-channel Higgs production, e + e − → H , at a centre-of-mass (CM) energy of ∼125 GeV. This measurement is significantly facilitated if the CM energy spread of e + e − collisions can be reduced to a level comparable to the natural width of the Higgs boson, Γ H = 4.1 MeV, without substantial loss in luminosity. Achieving this reduction in collision-energy spread is possible through the “monochromatization” concept. The basic idea is to create opposite correlations between spatial position and energy deviation within the colliding beams, which can be accomplished in beam optics by introducing a nonzero dispersion function with opposite signs for the two beams at the interaction point. Since the first proposal in 2016, the implementation of monochromatization at the FCC-ee has been continuously improved, starting from preliminary parametric studies. In this paper, we present a detailed study of the interaction region optics design for this newly proposed collision mode, exploring different potential configurations and their implementation in the FCC-ee global lattice, along with beam dynamics simulations and performance evaluations including the impact of “beamstrahlung.”

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Laser pulse driven control of charge and spin order in the two-dimensional Kondo lattice

Fast and dynamical control of quantum phases is highly desired in the application of quantum phenomena in devices. On the experimental side, ultrafast laser pulses provide an ideal platform to induce femtosecond dynamics in a variety of materials. Here we show that a laser pulse driven heavy fermion system can be tuned to dynamically evolve into a phase, which is not present in equilibrium. Using the state-of-the-art time-dependent variational Monte Carlo method, we perform numerical simulations of realistic laser pulses applied to the Kondo lattice model. By tracking spin and charge degrees of freedom we identify a dynamical phase transition, within the partially Kondo screened phase, from a charge ordered into a metallic state, while preserving the spin order of the system. Furthermore, we propose using high-harmonic generation and nonequilibrium optical conductivity to identify the dynamical phase transition in an ultrafast experiment.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dipolar molecule emulator of lattice gauge theories (Final Report)

The quantum many-body problem is a great unsolved, cross-cutting challenge in physics that is of fundamental importance. Our understanding of phenomena related to dense quark matter, in particular, is challenged by this practical intractability of classical simulations. Because of the sheer cost and challenge of performing experiments that probe the length and energy scales relevant to such physics, there are practical motivations for finding theoretical methods to address the many-body problem. One promising approach is based on the use of a programmable and controllable analog quantum systems to emulate the physics of many-body problems of interest. While there are currently broad efforts to develop mid- to large-scale quantum computers, we are still likely many years away from such devices outperforming classical supercomputers for useful calculations. Even though digital quantum computers are still at a stage too premature for such tasks, approaches based on analog quantum simulators have advanced rapidly over the past two decades and can now treat many-body problems of interest on small- to medium-scale systems. Tackling the challenging many-body problems of relevance to high energy physics represents one of the great new opportunities and challenges for the field of analog quantum simulation. To address this challenge, this award brought together an interdisciplinary team of physicists with expertise in high energy theory (El-Khadra and Draper), computational and condensed matter physics (Clark), and experimental quantum and atomic, molecular, optical (AMO) science (DeMarco and Gadway), with the goal of developing realistic and optimized strategies for the analog quantum simulation of lattice gauge theories using cold atoms and molecules. This track 1 project included both theoretical and experimental goals, stated as follows. The theory goals were to "develop and verify a novel approach to quantum emulation of (1+1)d quantum link models, based on arrays of trapped quantum spins with long-range interactions." This final project report details the progress made under this award, as well as new research directions developed under this award.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗