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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Discrete Electronic Bands in Semiconductors and Insulators: Potential High-Light-Yield Scintillators

Bulk semiconductors and insulators typically have continuous valence and conduction bands. In this paper, we show that valence and conduction bands of a multinary semiconductor or insulator can be split to narrow discrete bands separated by large energy gaps. This unique electronic structure is demonstrated by first-principles calculations in several quaternary elpasolite compounds, i.e., Cs 2 NaInBr 6 , Cs 2 NaBiCl 6 , and Tl 2 NaBiCl 6 . The narrow discrete band structure in these quaternary elpasolites is due to the large electronegativity difference among cations and the large nearest-neighbor distances in cation sublattices. We further use Cs 2 NaInBr 6 as an example to show that the narrow bands can stabilize self-trapped and dopant-bound excitons (in which both the electron and the hole are strongly localized in static positions on adjacent sites) and promote strong exciton emission at room temperature. The discrete band structure should further suppress thermalization of hot carriers and may lead to enhanced impact ionization, which is usually considered inefficient in bulk semiconductors and insulators. Finally, these characteristics can enable efficient room-temperature light emission in low-gap scintillators and may overcome the light-yield bottleneck in current scintillator research.

36 MATERIALS SCIENCE↗
DOE OSTI2016

INSIDE-OUT PLANET FORMATION. III. PLANET–DISK INTERACTION AT THE DEAD ZONE INNER BOUNDARY

The Kepler mission has discovered more than 4000 exoplanet candidates. Many of them are in systems with tightly packed inner planets. Inside-out planet formation (IOPF) has been proposed as a scenario to explain these systems. It involves sequential in situ planet formation at the local pressure maximum of a retreating dead zone inner boundary (DZIB). Pebbles accumulate at this pressure trap, which builds up a pebble ring and then a planet. The planet is expected to grow in mass until it opens a gap, which helps to both truncate pebble accretion and also induce DZIB retreat that sets the location of formation of the next planet. This simple scenario may be modified if the planet undergoes significant migration from its formation location. Thus, planet–disk interactions play a crucial role in the IOPF scenario. Here we present numerical simulations that first assess the degree of migration for planets of various masses that are forming at the DZIB of an active accretion disk, where the effective viscosity is undergoing a rapid increase in the radially inward direction. We find that torques exerted on the planet by the disk tend to trap the planet at a location very close to the initial pressure maximum where it formed. We then study gap opening by these planets to assess at what mass a significant gap is created. Finally, we present a simple model for DZIB retreat due to penetration of X-rays from the star to the disk midplane. Overall, these simulations help to quantify both the mass scale of first (“Vulcan”) planet formation and the orbital separation to the location of second planet formation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Sub-inertial gravity modes in the B8V star KIC 7760680 reveal moderate core overshooting and low vertical diffusive mixing

Thus far, KIC 7760680 is the richest slowly pulsating B star, exhibiting 36 consecutive dipole (ℓ = 1) gravity (g-) modes. The monotonically decreasing period spacing of the series, in addition to the local dips in the pattern, confirm that KIC 7760680 is a moderate rotator with clear mode trapping in chemically inhomogeneous layers. We employ the traditional approximation of rotation to incorporate rotational effects on g-mode frequencies. Our detailed forward asteroseismic modeling of this g-mode series reveals that KIC 7760680 is a moderately rotating B star with mass ∼3.25 M {sub ⊙}. By simultaneously matching the slope of the period spacing and the number of modes in the observed frequency range, we deduce that the equatorial rotation frequency of KIC 7760680 is 0.4805 day{sup −1}, which is 26% of its Roche break up frequency. The relative deviation of the model frequencies and those observed is less than 1%. We succeed in tightly constraining the exponentially decaying convective core overshooting parameter to f {sub ov} ≈ 0.024 ± 0.001. This means that convective core overshooting can coexist with moderate rotation. Moreover, models with exponentially decaying overshoot from the core outperform those with the classical step-function overshoot. The best value for extra diffusive mixing in the radiatively stable envelope is confined to logD{sub ext}≈0.75±0.25 (with D {sub ext} in cm{sup 2} s{sup −1}), which is notably smaller than theoretical predictions.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1988

Observations of intense ULF pulsation activity near the geomagnetic equator during quiet times

This paper analyzes observations, made by particle and field instruments on the AMPTE CCE satellite, of intense ULF pulsations in the earth's magnetosphere near the geomagnetic equator. These pulsations were observed during magnetically quiet periods in regions characterized by intense fluxes of warm strongly trapped light ions, predominantly H(+), and often with streaming low-energy plasma. The strong latitudinal localization of these pulsations is interpreted to be due to equatorial mass loading or to partial reflection of Alfven wave energy by latitudinal gradients in plasma density. Possible sources of wave energy for these events are discussed.

Engebretson, M. J.↗
DOE OSTI2015

Investigation of gate-diode degradation in normally-off p-GaN/AlGaN/GaN high-electron-mobility transistors

Gate diode conduction mechanisms were analyzed in normally-off p-GaN/AlGaN/GaN high-electron mobility transistors grown on Si wafers before and after forward bias stresses. Electrical characterization of the gate diodes indicates forward current to be limited by channel electrons injected through the AlGaN/p-GaN triangular barrier promoted by traps. On the other hand, reverse current was found to be consistent with carrier generation-recombination processes in the AlGaN layer. Soft breakdown observed after ∼10{sup 5 }s during forward bias stress at gate voltage of 7 V was attributed to formation of conductive channel in p-GaN/AlGaN gate stack via trap generation and percolation mechanism, likely due to coexistence of high electric field and high forward current density. Possible enhancement of localized conductive channels originating from spatial inhomogeneities is proposed to be responsible for the degradation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Reaching 90% Photoluminescence Quantum Yield in One-Dimensional Metal Halide C 4 N 2 H 14 PbBr 4 by Pressure-Suppressed Nonradiative Loss

Low-dimensional perovskite-related metal halides have emerged as a new class of light-emitting materials with tunable broadband emission from self-trapped excitons (STEs). Although various types of low-dimensional structures have been developed, fundamental understating of the structure–property relationships for this class of materials is still very limited, and further improvement of their optical properties remains greatly important. Here, we report a significant pressure-induced photoluminescence (PL) enhancement in a one-dimensional hybrid metal halide C 4 N 2 H 14 PbBr 4 , and the underlying mechanisms are investigated using in situ experimental characterization and first-principles calculations. Under a gigapascal pressure scale, the PL quantum yields (PLQYs) were quantitatively determined to show a dramatic increase from the initial value of 20% at ambient conditions to over 90% at 2.8 GPa. With in situ characterization of photophysical properties and theoretical analysis, we found that the PLQY enhancement was mainly attributed to the greatly suppressed nonradiative decay. Pressure can effectively tune the energy level of self-trapped states and increase the exciton binding energy, which leads to a larger Stokes shift. The resulting highly localized excitons with stronger binding reduce the probability for carrier scattering, to result in the significantly suppressed nonradiative decay. Overall, our findings clearly show that the characteristics of STEs in low-dimensional metal halides can be well-tuned by external pressure, and enhanced optical properties can be achieved.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Failure of local thermal equilibrium in quantum friction

Recent progress in manipulating atomic and condensed matter systems has instigated a surge of interest in nonequilibrium physics, including many-body dynamics of trapped ultracold atoms and ions, near-field radiative heat transfer, and quantum friction. Under most circumstances the complexity of such nonequilibrium systems requires a number of approximations to make theoretical descriptions tractable. In particular, it is often assumed that spatially separated components of a system thermalize with their immediate surroundings, although the global state of the system is out of equilibrium. This powerful assumption reduces the complexity of nonequilibrium systems to the local application of well-founded equilibrium concepts. While this technique appears to be consistent for the description of some phenomena, we show that it fails for quantum friction by underestimating by approximately 80% the magnitude of the drag force. Here, our results show that the correlations among the components of driven, but steady-state, quantum systems invalidate the assumption of local thermal equilibrium, calling for a critical reexamination of this approach for describing the physics of nonequilibrium systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Many-Body Physics in the NISQ Era: Quantum Programming a Discrete Time Crystal

Recent progress in the realm of noisy intermediate-scale quantum (NISQ) devices represents an exciting opportunity for many-body physics by introducing new laboratory platforms with unprecedented control and measurement capabilities. We explore the implications of NISQ platforms for many-body physics in a practical sense: we ask which physical phenomena, in the domain of quantum statistical mechanics, they may realize more readily than traditional experimental platforms. While a universal quantum computer can simulate any system, the eponymous noise inherent to NISQ devices practically favors certain simulation tasks over others in the near term. As a particularly well-suited target, we identify discrete time crystals (DTCs), novel nonequilibrium states of matter that break time translation symmetry. These can only be realized in the intrinsically out-of-equilibrium setting of periodically driven quantum systems stabilized by disorder-induced many-body localization. While promising precursors of the DTC have been observed across a variety of experimental platforms—ranging from trapped ions to nitrogen-vacancy centers to NMR crystals—none have all the necessary ingredients for realizing a fully fledged incarnation of this phase, and for detecting its signature long-range spatiotemporal order. We show that a new generation of quantum simulators can be programmed to realize the DTC phase and to experimentally detect its dynamical properties, a task requiring extensive capabilities for programmability, initialization, and readout. Specifically, the architecture of Google’s Sycamore processor is a remarkably close match for the task at hand. We also discuss the effects of environmental decoherence, and how they can be distinguished from ‘internal’ decoherence coming from closed-system thermalization dynamics. Already with existing technology and noise levels, we find that DTC spatiotemporal order would be observable over hundreds of periods, with parametric improvements to come as the hardware advances.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Effects of magnetic islands on bootstrap current in toroidal plasmas

The effects of magnetic islands on electron bootstrap current in toroidal plasmas are studied using gyrokinetic simulations. The magnetic islands cause little changes of the bootstrap current level in the banana regime because of trapped electron effects. In the plateau regime, the bootstrap current is completely suppressed at the island centers due to the destruction of trapped electron orbits by collisions and the flattening of pressure profiles by the islands. In the collisional regime, small but finite bootstrap current can exist inside the islands because of the pressure gradients created by large collisional transport across the islands. Lastly, simulation results show that the bootstrap current level increases near the island separatrix due to steeper local density gradients.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Stellarator microinstabilities and turbulence at low magnetic shear

Gyrokinetic simulations of drift waves in low-magnetic-shear stellarators reveal that simulation domains comprised of multiple turns can be required to properly resolve critical mode structures important in saturation dynamics. Marginally stable eigenmodes important in saturation of ion temperature gradient modes and trapped electron modes in the Helically Symmetric Experiment (HSX) stellarator are observed to have two scales, with the envelope scale determined by the properties of the local magnetic shear and an inner scale determined by the interplay between the local shear and magnetic field-line curvature. Properly resolving these modes removes spurious growth rates that arise for extended modes in zero-magnetic-shear approximations, enabling use of a zero-magnetic-shear technique with smaller simulation domains and attendant cost savings. Analysis of subdominant modes in trapped electron mode (TEM)-driven turbulence reveals that the extended marginally stable modes play an important role in the nonlinear dynamics, and suggests that the properties induced by low magnetic shear may be exploited to provide another route for turbulence saturation.

Faber, B. J. (ORCID:000000034934400X)↗
DOE OSTI2017

Alfvén eigenmode stability and critical gradient energetic particle transport using the Trapped-Gyro-Landau-Fluid model

The Trapped-Gyro-Landau-Fluid (TGLF) transport model is a physically realistic and comprehensive theory based on a local quasilinear transport model fitted to linear and nonlinear GYRO gyrokinetic simulations [Staebler et al., Phys. Plasmas 14, 55909 (2007)]. This work presents the first use of the TGLF model to treat low-n Alfvén eigenmode (AE) stability and energetic particle (EP) transport. TGLF accurately recovers the local GYRO toroidicity-induced AE (TAE) and energetic particle mode (EPM) linear growth and frequency rates for a fusion alpha case. With a very high grid resolution, TGLF can quickly find the critical EP pressure gradient profile for stiff EP transport based on an AE linear threshold given the background thermal plasma profiles in DIII-D. The TGLF critical gradient profile using the recipe γ AE =0, that is the linear AE growth rate without additional driving rates from the background plasma gradients, matches the more expensive linear GYRO results with a single worst toroidal mode number n. TGLF can easily find the minimum critical gradient profile with testing multiple ns. From a database of runs using a newly developed TGLFEP code, a rough but insightful parametric “power law” scaling for critical EP beta is demonstrated. An important toroidal stabilization condition on the EP pressure gradient p EP /L$EP\atop{p}$ drive is isolated: R/L$EP\atop{p}$ > C R ~ 3, where L$EP\atop{p}$ is the EP pressure gradient length and R is the tokamak major radius. This paper also demonstrates that relaxation of the fixed slowing down EP profile shape approximation often used to find the critical EP density profile has little effect on the resulting EP transport. The single EP species critical gradient model is generalized to handle two EP species.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Coalescence dynamics of prismatic dislocation loops due to vacancy supersaturation

Recovery processes in metals with a high defect concentration are at the heart of a structural alloy's usability in engineering applications. However, such processes take place via nonconservative mechanisms mediated by point defect diffusion and are governed by their interactions with the underlying microstructure. Indeed, one of the main challenges in studying recovery processes is their intrinsic multiscale complexity, which often negates the direct use of experimental techniques. Here, in this Research Letter, we study the mechanism of dislocation loop coalescence in metals by simulating the interaction dynamics between vacancies and prismatic loops using a stochastic framework that seamlessly bridges point defect kinetics with dislocation mechanics. Our simulations reveal two fundamental discoveries: first, that climb processes are governed by local fluctuations that are not captured by continuum elastodiffusion models, and, second, that prismatic loops create internal traps for vacancies, leading to the formation of rings around the perimeter of the loops that affect how coalescence takes place. Our results show an excellent agreement with in situ experimental observations of loop coalescence in Fe under irradiation.

36 MATERIALS SCIENCE↗
NASA NTRS2016

Computational Role of Tunneling in a Programmable Quantum Annealer

Quantum tunneling is a phenomenon in which a quantum state tunnels through energy barriers above the energy of the state itself. Tunneling has been hypothesized as an advantageous physical resource for optimization. Here we present the first experimental evidence of a computational role of multiqubit quantum tunneling in the evolution of a programmable quantum annealer. We developed a theoretical model based on a NIBA Quantum Master Equation to describe the multi-qubit dissipative cotunneling effects under the complex noise characteristics of such quantum devices.We start by considering a computational primitive, the simplest non-convex optimization problem consisting of just one global and one local minimum. The quantum evolutions enable tunneling to the global minimum while the corresponding classical paths are trapped in a false minimum. In our study the non-convex potentials are realized by frustrated networks of qubit clusters with strong intra-cluster coupling. We show that the collective effect of the quantum environment is suppressed in the critical phase during the evolution where quantum tunneling decides the right path to solution. In a later stage dissipation facilitates the multiqubit cotunneling leading to the solution state. The predictions of the model accurately describe the experimental data from the D-WaveII quantum annealer at NASA Ames. In our computational primitive the temperature dependence of the probability of success in the quantum model is opposite to that of the classical paths with thermal hopping. Specially, we provide an analysis of an optimization problem with sixteen qubits,demonstrating eight qubit cotunneling that increases success probabilities. Furthermore, we report results for larger problems with up to 200 qubits that contain the primitive as subproblems.

hard problems↗
DOE OSTI2021

Tailoring the Local Environment of Platinum in Single-Atom Pt 1 /CeO 2 Catalysts for Robust Low-Temperature CO Oxidation

A single-atom Pt 1 /CeO 2 catalyst formed by atom trapping (AT, 800 degrees C in air) shows excellent thermal stability but is inactive for CO oxidation at low temperatures owing to over-stabilization of Pt 2+ in a highly symmetric square-planar Pt 1 O 4 coordination environment. Reductive activation to form Pt nanoparticles (NPs) results in enhanced activity; however, the NPs are easily oxidized, leading to drastic activity loss. In this work, we show that tailoring the local environment of isolated Pt 2+ by thermal-shock (TS) synthesis leads to a highly active and thermally stable Pt 1 /CeO 2 catalyst. Ultrafast shockwaves (>1200 degrees C) in an inert atmosphere induced surface reconstruction of CeO 2 to generate Pt single atoms in an asymmetric Pt 1 O 4 configuration. Owing to this unique coordination, Pt 1 δ+ in a partially reduced state dynamically evolves during CO oxidation, resulting in exceptional low-temperature performance. CO oxidation reactivity on the Pt 1 /CeO 2 _TS catalyst was retained under oxidizing conditions.

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

Perpendicular magnetofluid theory for magnetically confined plasmas in the collisionless limit

Note that the magnetically confined plasmas in thermonuclear fusion turn to be collisionless. Some particles are trapped by the inhomogeneous equilibrium field or by the waves, while some others keep circulating. One cannot expect the charged particles to be collectively localized in space by collisions along the magnetic field lines. Consequently, the fluid parameters relating to the parallel motion, such as parallel fluid velocity, become inadequate. In this paper, the perpendic- ular magnetofluid theory for magnetically confined plasmas in the collisionless limit is developed. It revises Braginskii’s transport theory by releasing the collisional dominance assumption. In the perpendicular direction, the particle spatial localization is solo resulted from the strong magnetic field, while the finite Larmor radius (FLR) effects are taken into account in the next order. In the parallel direction, the particle mobility feature is fully retained by constructing only the per- pendicular moments. Therefore, besides the FLR effects till order O($k$ $^{2}_{⊥}$ $ρ$ $^{2}_{i}$ ), the Landau damping, the trapped particle effects, and other parallel kinetic effects are all kept in the current formalism. Here, k ⊥ is the perpendicular wave number and ρ i is the ion Larmor radius. Here, the theory can be used both for the analytical and numerical studies of magnetically confined plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Molecular Structure Controlled Transitions between Free-Charge Generation and Trap Formation in a Conjugated Copolymer Series

Charge transfer copolymers, where each repeating unit has at least one “donor” and one “acceptor” block, have played important roles in recent advances in organic photovoltaic (OPV) devices, however design criteria for these materials are still not completely clear. Here we show that the well-recognized LUMO-LUMO energy off-set design criterion for OPV materials using a fullerene acceptor is challenged in a series of copolymers, PTRn (n = 3, 5, 7 and 9), where n is the number of fused aromatic rings in the “donor” block and thienothiophene is the “acceptor” block in each repeating unit. Photoexcitation dynamics of PTRn copolymers in solution and BHJ (bulk heterojunction) films demonstrated that local push-pull interactions between the “donor” block and the “acceptor” block weakens with increasing n, whereas the LUMO-LUMO off-set between the polymer and PC71BM (Phenyl-C71-butyric acid methyl ester) increases. Such a counter intuitive trend can be explained by local energetics of each repeating unit as a function of n. The energetic changes transform the copolymer with strong local charge transfer character for efficient hole-electron separation to localized hole-electron pairs with low mobility, despite the apparent increase of the polymer/PC71BM LUMO-LUMO off-set. This suggests the importance of local charge transfer character in these copolymers in the initial exciton splitting dynamics, which could ultimately be reflected in the device performance.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Heat shock induces the nuclear accumulation of YAP1 via SRC

Highlights: • YAP1 enters the nucleus in response to heat shock. • YAP1 spontaneously returns to the cytoplasm after heat shock. • SRC is involved in the nuclear accumulation of YAP1. • HSP90 is involved in the return to the cytoplasm of YAP1. • YAP1 cross-talks with NF-κB signaling in response to heat shock. Yes-associated protein 1 (YAP1), a co-transcription activator, shuttles between the cytoplasm and the nucleus. Phosphorylation by large tumor suppressor kinases (LATS1/2) is the major determinant of YAP1 subcellular localization. Unphosphorylated YAP1 interacts with transcription factors in the nucleus and regulates gene transcription, while phosphorylated YAP1 is trapped in the cytoplasm and is degraded. We found that when U2OS and HeLa cells are exposed to 42 °C, YAP1 enters the nucleus within 30 min and returns to the cytoplasm at 4 h. SRC and HSP90 are involved in nuclear accumulation and return to the cytoplasm, respectively. Upon heat shock, LATS2 forms aggregates including protein phosphatase 1 and is dephosphorylated and inactivated. SRC activation is necessary for the formation of aggregates, while HSP90 is required for their dissociation. YAP1 is involved in heat shock-induced NF-κB signaling. Mechanistically, YAP1 is implicated in strengthening the interaction between RELA and DPF3, a component of SWI/SNF chromatin remodeling complex, in response to heat shock. Thus, YAP1 plays a role as a thermosensor.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Nonequilibrium Solvent Effects during Photodissociation in Liquids: Dynamical Energy Surfaces, Caging and Chemical Identity

In the gas phase, potential energy surfaces can be used to provide insight into the details of photochemical reaction dynamics. In solution, however, it is unclear what potential energy surfaces, if any, can be used to describe even simple chemical reactions such as the photodissociation of a diatomic solute. In this paper, we use mixed quantum/classical (MQC) molecular dynamics (MD) to study the photodissociation of $Na$ $^+_2$ in both liquid Ar and liquid tetrahydrofuran (THF). We examine both the gas-phase potential surfaces and potentials of mean force (PMF), which assume that the solvent remains at equilibrium with the solute throughout the photodissociation process and show that neither resemble a nonequilibrium dynamical energy surface that is generated by taking the time integral of work. For the photodissociation of $Na$ $^+_2$ in liquid Ar, the dynamical energy surface shows clear signatures of solvent caging, and the degree of caging is directly related to the mass of the solvent atoms. For $Na$ $^+_2$ in liquid THF, local specific interactions between the solute and solvent lead to changes in chemical identity that create a kinetic trap that effectively prevents the molecule from dissociating. Here, the results show that nonequilibrium effects play an important role even in simple solution-phase reactions, requiring the use of dynamical energy surface to understand such chemical events.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗