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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Elucidating the Role of Hydrogen at c‐In 2 O 3 /a‐In 2 O 3− x Interface

Ab initio molecular dynamics simulations and hybrid functional electronic structure calculations are employed to determine the formation, the structural and electronic properties, and the dynamics of covalent (In—OH) and ionic (In—H—In) hydrogen defects at crystalline-In 2 O 3 /amorphous-In 2 O 3−x interface. This comprehensive computational study considers (i) various interstitial and substitutional hydrogen site locations within the crystalline, amorphous, and interfacial regions; (ii) several oxygen-to-hydrogen ratios; and (iii) possible defect charged states. The results reveal hydrogen's inability to fully passivate the undercoordinated under-shared in atoms in amorphous highly substoichiometric oxide, giving rise to the formation of deep electron traps even in net-charge neutral structures. These trap defects are found to be sensitive to photoexcitation, in contrast to In—OH with H's electronic states located below the valence band and to In—H—In, where H is found to maintain its charge state upon illumination. Nevertheless, H plays a critical role in photoinduced conductivity and its relaxation by promoting In—O coordination transformations at the interfacial region, including deterioration of the crystalline layer. Finally, the results help identify mobile H species and metastable H defect complexes (such as In—H—H—In, In—OH–H—In, and In—OH–O—In) that are responsible for long relaxation times of the conductivity decay.

H defects↗
DOE OSTI2023

Benchmarking magnetised three-wave coupling for laser backscattering: analytic solutions and kinetic simulations

Understanding magnetised laser–plasma interactions is important for controlling magneto-inertial fusion experiments and developing magnetically assisted radiation and particle sources. For nanosecond pulses at non-relativistic intensities, interactions are dominated by coherent three-wave interactions, whose nonlinear coupling coefficients became known only recently when waves propagate at oblique angles with the magnetic field. In this paper, backscattering coupling coefficients predicted by warm-fluid theory are benchmarked using particle-in-cell simulations in one spatial dimension, and excellent agreements are found for a wide range of plasma temperatures, magnetic field strengths and laser propagation angles, when the interactions are mediated by electron-dominant hybrid waves. Systematic comparisons between theory and simulations are made possible by a rigorous protocol. On the theory side, the initial boundary value problem of linearised three-wave equations is solved, and the transient-time solutions allow the effects of growth and damping to be distinguished. On the simulation side, parameters are carefully chosen and calibration runs are performed to ensure that comparisons are well controlled. Fitting simulation data to analytical solutions yields numerical growth rates that match theory predictions within error bars. Although warm-fluid theory is found to be valid for a wide parameter range, genuine kinetic effects have also been observed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Ab Initio Polariton Spectra of ZnTPP Molecules Collectively Coupled Inside an Optical Cavity

Exciton-polaritons are quasi-particles formed by the quantum mechanical hybridization of electronic and photonic excitations. Despite extensive investigations, a fundamental understanding of molecular polariton spectra and the polariton delocalization from an ab initio theoretical perspective remains elusive. We simulate experimentally measured linear transmission spectroscopy of many Zinc(II) tetraphenylporphyrin (ZnTPP) molecules collectively coupled to a cavity from first principles. Our theoretical approach incorporates many low-lying electronic excitations in ZnTPP molecules, as well as collective light-matter couplings between ZnTPP and the quantized radiation modes, both of which are shown to be the key to accurately recovering the experimental spectra. We further analyzed to what extent the polariton and dark states are delocalized over many molecules, for the first time, using fully ab initio descriptions of the molecules. We finally investigate the line width as a function of detuning, providing new theoretical insights into the experimentally observed motional narrowing behavior. Our work presents first-ofits- kind theoretical studies on molecular polariton spectra, offering a new perspective on molecular polariton formation in realistic ab initio molecular systems whose rich, many-state nature provides spectral features enabled by the high density of electronic states beyond simple quantum optics models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Triphenylamine/benzothiadiazole-based compounds for non-doped orange and red fluorescent OLEDs with high efficiencies and low efficiency roll-off

Long-wavelength materials are key for development of pure-color and white organic light-emitting devices (OLEDs). An organic molecule, combining hybridized local electron and charge-transfer (HLCT) states and aggregation-induced emission (AIE), not only breaks the 5% external quantum efficiency (EQE) limit but also overcomes emission quenching. Herein, we designed and synthesized four novel donor–acceptor compounds of TBAN, TBT, TBAT, and TABAT using triphenylamine (TPA) as the donor, benzothiadiazole (BT) as the acceptor, and anthracene (AN) as a bridge. We found that the emission peaks of TBAN, TBT, TBAT and TABAT are located at 596, 615, 580 and 546 nm, respectively. We successfully applied them to non-doped OLEDs, and the resulting devices exhibited excellent performance. For example, the optimal TBAN-based OLEDs showed a maximum luminance of 74 820 cd m –2 , a current efficiency of 12.1 cd A –1 and a maximum EQE of 5.7% with low roll-off. Additionally, the device with TBAN as both the emitter and hole-transport material also exhibited high efficiency that is comparable to that of an NPB-based device. Furthermore, this work demonstrates that it is feasible to obtain excellent orange and red emitters by employing BT- and TPA-based D–A architectures.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Linear ion-scale microstability analysis of high and low-collisionality NSTX discharges and NSTX-U projections

Linear gyrokinetic simulations were conducted to investigate ion-gyroradius-scale micro-instability predictions for high-beta NSTX discharges and NSTX-U projections that span over an order of magnitude variation in collisionality. A complex mix of microtearing modes and hybrid trapped electron modes/kinetic ballooning modes (TEM/KBM) is predicted for all experimental or projected conditions. Ion temperature gradient (ITG) instabilities are typically stable in the NSTX discharges investigated, consistent with the observed neoclassical ion thermal transport. ITG thresholds inferred from the simulations are typically much higher than the experimental NSTX gradients, as well as the projected gradients in the NSTX-U scenario, which assumed ion temperatures limited by neoclassical transport only. The analysis suggests ITG instabilities are unlikely to contribute significant anomalous thermal losses in high-beta, lower collisionality NSTX-U scenarios. On the other hand, the NSTX experimental profiles and NSTX-U projections are predicted to be very close to the predicted onset of unstable KBM at most radii investigated. The proximity of the various discharges to the KBM instability threshold implies it may play an important role in setting profile shapes and limiting global energy confinement. Here, it remains to be understood and predicted how KBM contributes to multi-channel transport (thermal and particle transport, for both ions and electrons) in a way that is consistent with experimental inferences.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Investigation of high field plasma dynamics in a laser-produced plasma expanding into a background gas

This paper presents an overview of experimental results of a laser-produced plasma expanding into a background gas, immersed within a large range of highly uniform magnetic fields (of up to 3 T), that are transverse to the expanding plasma. We used intensified gated imaging to capture the expansion of the plasma across and along the magnetic field lines to observe the spatiotemporal expansion dynamics for different magnetic field strengths. We observe changes in the perpendicular and parallel dynamics of the laser-produced plasmas expansion at high magnetic field. In addition, our results have also indicated the presence of electron-ion hybrid instabilities at relatively high pressures (100 mTorr) and relatively high magnetic field strengths (2 T), in accordance with theoretical calculations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

First principles study of the Fermi surface topology of CeCu 2 ⁢Si 2

Since the discovery of heavy-fermion superconductivity in CeCu 2 ⁢Si 2 , the material has attracted great interest, particularly with regard to the nature of the superconducting pairing and its mechanism. Consequently, it is essential to better understand the electronic Fermi surface topology and its role in strong antiferromagnetic fluctuations. The standard density functional theory method is insufficient to model the interplay of strong on-site Coulomb repulsion in localized 4⁢𝑓 electrons and their hybridization with itinerant ligand-orbital electrons. We have performed electronic ground-state calculations on CeCu 2 ⁢Si 2 using the Gutzwiller wave function approximation. The Gutzwiller approximation captures the quasiparticle band renormalization from the strong on-site Coulomb repulsion. We have performed an analysis of this effect on the electronic structure and the Fermi surface topology by varying the interaction strength and taking into account the crystal-field splitting. Using the de Haas-van Alphen effect, the extremal Fermi surface cross-sectional areas were calculated to quantify the effects of quasiparticle mass renormalization on the Fermi surface. Our results confirm the presence of two Fermi surface sheets corresponding to the heavy (488⁢𝑚 𝑒 ) and light (4.35⁢𝑚 𝑒 ) quasiparticles when the crystal-field splitting is accounted for on equal footing with the electronic correlations. This method gives the best agreement with experimental measurements as well as the renormalized band method.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Diffusion quantum Monte Carlo approach to the polaritonic ground state

Making and using polaritonic states (i.e., hybrid electron-photon states) for chemical applications has recently become one of the most prominent and active fields that connects the communities of chemistry and quantum optics. Modeling of such polaritonic phenomena using ab initio approaches calls for new methodologies, leading to the reinvention of many commonly used electronic structure methods, such as Hartree-Fock, density functional, and coupled cluster theories. Here in this work, we explore the formally exact diffusion quantum Monte Carlo approach to obtain numerical solutions to the polaritonic ground state during the dissociation of the H 2 molecular system. Here, we examine various electron-nuclear-photon properties throughout the dissociation, such as changes to the minimum of the cavity Born-Oppenheimer surface, the localization of the electronic wave function, and the average mode occupation. Finally, we directly compare our results to that obtained with state-of-the-art, yet approximate, polaritonic coupled cluster approaches.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Tunable magneto-optical properties in MoS 2 via defect-induced exciton transitions

The presence of chalcogen vacancies in monolayer transition metal dichalcogenides (TMDs) leads to excitons with mixed localized-delocalized character and to reduced valley selectivity. Recent experimental advances in defect design in TMDs allow for a close examination of such mixed exciton states as a function of their degree of circular polarization under external magnetic fields, revealing strongly varying defect-induced magnetic properties. A theoretical understanding of these observations and their physical origins demands a predictive, structure-sensitive theory. In this work, we study the effect of chalcogen vacancies on the exciton magnetic properties in monolayer MoS 2 . Using many-body perturbation theory, we show how the complex excitonic picture associated with the presence of defects—with reduced valley and spin selectivity due to hybridized electron-hole transitions—leads to a structurally controllable exciton magnetic response. We find a variety of $\textit{g}$-factors with changing magnitudes and sign depending on the exciton energy and character. Further, our findings suggest a pathway to tune the nature of the excitons—and by that their magneto-optical properties—through defect architecture.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Direct Observation of Collective Electronuclear Modes about a Quantum Critical Point

We directly measure the low energy excitation modes of the quantum Ising magnet LiHoF 4 using microwave spectroscopy. Instead of a single electronic mode, we find a set of collective electronuclear modes, in which the spin-1/2 Ising electronic spins hybridize with the bath of spin-7/2 Ho nuclear spins. The lowest-lying electronuclear mode softens at the approach to the quantum critical point, even in the presence of disorder. This softening is rapidly quenched by a longitudinal magnetic field. Similar electronuclear structures should exist in other spin-based quantum Ising systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Triple junction solute segregation in Al-based polycrystals

Solute segregation is a crucial means of stabilizing nanostructured alloys, and at very small grain sizes, this requires consideration of triple junctions (TJs), which attain a meaningful volume fraction and thus become relevant for bulk material behavior. Here, in this study, the solute segregation spectra for grain boundary (GB) and TJ sites are calculated for a large number of dilute Al-based binary systems with available interatomic potentials. A defect-identifying algorithm is applied to quantify the average GB thickness and classify the intergranular site spectra into GB and junction subspectra. The algorithm is also applied to a hybrid electronic-level database for GB segregation of various solutes in Al, yielding polycrystalline TJ solute segregation spectra from first principles. The results suggest that TJ segregation is alloy or interatomic potential dependent and can exhibit either boundary or junction preference. With these spectra as inputs, the spectral GB segregation model gives quantitative predictions of segregation as a function of grain size, temperature, and total solute concentration, suitable for alloy screening and design.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1983

Plasma waves in the Jovian magnetosphere

Any waves which are influenced by the presence of a plasma are called plasma waves. In general, plasma waves can be classified as either electromagnetic, which have both electric and magnetic fields, or electrostatic, which have no magnetic field. The recent Voyager encounters provide the basis for the first comprehensive investigation of plasma waves in the magnetosphere of Jupiter. The most striking feature of the Jovian plasma-wave observations is the very close similarity to the plasma-wave phenomena observed in the earth's magnetosphere. In a description of the plasma-wave results obtained with the aid of Voyager, the observed phenomena are discussed in several broad categories. Attention is given to the upstream waves and the bow shock, the trapped continuum radiation, upper hybrid and electron cyclotron waves, whistler-mode waves, and broadband electrostatic noise.

Gurnett, D. A.↗