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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Rapid characterizing of ferromagnetic materials using spin rectification

Spin rectification is a powerful tool for dc electric detections of spin dynamics and electromagnetic waves. Technically, elaborately designed on-chip microwave devices are needed in order to realize that effect. In this letter, we propose a rapid characterizing approach based on spin rectification. By directly sending dynamic current into ferromagnetic films with stripe shape, resonant dc voltages can be detected along the longitudinal or transversal directions. As an example, Fe (010) films with precise crystalline structure and magnetic parameters were used to testify the reliability of such method. We investigated not only the dynamic parameters and the precise anisotropy constants of the Fe crystals but also the principle of spin rectification in this method.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Angular dependent study on ferromagnetic resonance and spin excitations by spin rectification

We report angular dependent spin rectification spectra which are applied to studying spin excitations in single permalloy stripe. Based on planar Hall effect, those spin excitations generate special resonant dc Hall voltages, which have been characterized as functions of the amplitude and direction of applied magnetic field. Through high angular resolution 2D mappings, the evolutions of different spin excitation can be directly presented, and the dynamic magnetic parameters such as the gyromagnetic ratio, effective exchange field, as well as the quantized numbers of standing spin waves can be accurately determined through fitting the angular evolution of each resonance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Probing flexible conformations in molecular junctions by inelastic electron tunneling spectroscopy

The probe of flexible molecular conformation is crucial for the electric application of molecular systems. We have developed a theoretical procedure to analyze the couplings of molecular local vibrations with the electron transportation process, which enables us to evaluate the structural fingerprints of some vibrational modes in the inelastic electron tunneling spectroscopy (IETS). Based on a model molecule of Bis-(4-mercaptophenyl)-ether with a flexible center angle, we have revealed and validated a simple mathematical relationship between IETS signals and molecular angles. Our results might open a route to quantitatively measure key geometrical parameters of molecular junctions, which helps to achieve precise control of molecular devices.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Microwave meta-atom enhanced spintronic rectification

An artificial meta-atom (MA), or alternatively, a plasmonic antenna, has been demonstrated to significantly enhance the microwave spin rectifying photovoltage by more than two orders in magnitude (∼280) in the ferromagnetic resonance regime. The large enhancement is attributed to the unique structure of the MA which magnifies both microwave electric (∼5) and magnetic (∼56) fields in the same near-field spatial region. Our work develops the interdisciplinary direction with artificial and natural magnetism and may find promising applications in high-frequency or opto-spintronic devices and wireless microwave energy harvesting.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Photoelectron imaging spectroscopy of MoC{sup −} and NbN{sup −} diatomic anions: A comparative study

The isoeletronic diatomic MoC{sup −} and NbN{sup −} anions have been prepared by laser ablation and studied by photoelectron imaging spectroscopy combined with quantum chemistry calculations. The photoelectron spectra of NbN{sup −} can be very well assigned on the basis of literature reported optical spectroscopy of NbN. In contrast, the photoelectron spectra of MoC{sup −} are rather complex and the assignments suffered from the presence of many electronically hot bands and limited information from the reported optical spectroscopy of MoC. The electron affinities of NbN and MoC have been determined to be 1.450 ± 0.003 eV and 1.360 ± 0.003 eV, respectively. The good resolution of the imaging spectroscopy provided a chance to resolve the Ω splittings of the X{sup 3}Σ{sup −} (Ω = 0 and 1) state of MoC and the X{sup 4}Σ{sup −} (Ω = 1/2 and 3/2) state of MoC{sup −} for the first time. The spin-orbit splittings of the X{sup 2}Δ state of NbN{sup −} and the a{sup 2}Δ state of MoC{sup −} were also determined. The similarities and differences between the electronic structures of the NbN and MoC systems were discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

High sensitivity microwave detection using a magnetic tunnel junction in the absence of an external applied magnetic field

In the absence of any external applied magnetic field, we have found that a magnetic tunnel junction (MTJ) can produce a significant output direct voltage under microwave radiation at frequencies, which are far from the ferromagnetic resonance condition, and this voltage signal can be increase by at least an order of magnitude by applying a direct current bias. The enhancement of the microwave detection can be explained by the nonlinear resistance/conductance of the MTJs. Our estimation suggests that optimized MTJs should achieve sensitivities for non-resonant broadband microwave detection of about 5000 mV/mW.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Direct numerical simulation of turbulent flow in a rotating square duct

A fully developed turbulent flow in a rotating straight square duct is simulated by direct numerical simulations at Re{sub τ} = 300 and 0 ≤ Ro{sub τ} ≤ 40. The rotating axis is parallel to two opposite walls of the duct and normal to the main flow. Variations of the turbulence statistics with the rotation rate are presented, and a comparison with the rotating turbulent channel flow is discussed. Rich secondary flow patterns in the cross section are observed by varying the rotation rate. The appearance of a pair of additional vortices above the pressure wall is carefully examined, and the underlying mechanism is explained according to the budget analysis of the mean momentum equations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

High reactivity of nanosized niobium oxide cluster cations in methane activation: A comparison with vanadium oxides

The reactions between methane and niobium oxide cluster cations were studied and compared to those employing vanadium oxides. Hydrogen atom abstraction (HAA) reactions were identified over stoichiometric (Nb{sub 2}O{sub 5}){sub N}{sup +} clusters for N as large as 14 with a time-of-flight mass spectrometer. The reactivity of (Nb{sub 2}O{sub 5}){sub N}{sup +} clusters decreases as the N increases, and it is higher than that of (V {sub 2}O{sub 5}){sub N}{sup +} for N ≥ 4. Theoretical studies were conducted on (Nb{sub 2}O{sub 5}){sub N}{sup +} (N = 2–6) by density functional calculations. HAA reactions on these clusters are all favorable thermodynamically and kinetically. The difference of the reactivity with respect to the cluster size and metal type (Nb vs V) was attributed to thermodynamics, kinetics, the electron capture ability, and the distribution of the unpaired spin density. Nanosized Nb oxide clusters show higher HAA reactivity than V oxides, indicating that niobia may serve as promising catalysts for practical methane conversion.

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

Enhanced plasmon radiative intensity from Ag nanoparticles coupled to a graphene sheet

A hybrid structure composed of Ag nanoparticles and graphene sheets has been synthesized by one-pot co-reduction process at room temperature. Compared to the isolated Ag nanoparticles, the presence of graphene enhanced the photoluminescence originating from the plasmon radiative decay of Ag nanoparticles as results of the charge injection and the near-field confinement resulting from the coupled graphene sheets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Dual role of monolayer MoS{sub 2} in enhanced photocatalytic performance of hybrid MoS{sub 2}/SnO{sub 2} nanocomposite

The enhanced photocatalytic performance of various MoS{sub 2}-based nanomaterials has recently been observed, but the role of monolayer MoS{sub 2} is still not well elucidated at the electronic level. Herein, focusing on a model system, hybrid MoS{sub 2}/SnO{sub 2} nanocomposite, we first present a theoretical elucidation of the dual role of monolayer MoS{sub 2} as a sensitizer and a co-catalyst by performing density functional theory calculations. It is demonstrated that a type-II, staggered, band alignment of ∼0.49 eV exists between monolayer MoS{sub 2} and SnO{sub 2} with the latter possessing the higher electron affinity, or work function, leading to the robust separation of photoexcited charge carriers between the two constituents. Under irradiation, the electrons are excited from Mo 4d orbitals to SnO{sub 2}, thus enhancing the reduction activity of latter, indicating that the monolayer MoS{sub 2} is an effective sensitizer. Moreover, the Mo atoms, which are catalytically inert in isolated monolayer MoS{sub 2}, turn into catalytic active sites, making the monolayer MoS{sub 2} to be a highly active co-catalyst in the composite. The dual role of monolayer MoS{sub 2} is expected to arise in other MoS{sub 2}-semiconductor nanocomposites. The calculated absorption spectra can be rationalized by available experimental results. These findings provide theoretical evidence supporting the experimental reports and pave the way for developing highly efficient MoS{sub 2}-based photocatalysts.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

High-performance radio frequency transistors based on diameter-separated semiconducting carbon nanotubes

In this paper, we report the high-performance radio-frequency transistors based on the single-walled semiconducting carbon nanotubes with a refined average diameter of ∼1.6 nm. These diameter-separated carbon nanotube transistors show excellent transconductance of 55 μS/μm and desirable drain current saturation with an output resistance of ∼100 KΩ μm. An exceptional radio-frequency performance is also achieved with current gain and power gain cut-off frequencies of 23 GHz and 20 GHz (extrinsic) and 65 GHz and 35 GHz (intrinsic), respectively. These radio-frequency metrics are among the highest reported for the carbon nanotube thin-film transistors. This study provides demonstration of radio frequency transistors based on carbon nanotubes with tailored diameter distributions, which will guide the future application of carbon nanotubes in radio-frequency electronics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Tuning the photovoltaic effect of multiferroic CoFe{sub 2}O{sub 4}/Pb(Zr, Ti)O{sub 3} composite films by magnetic fields

The 0–3 type CoFe{sub 2}O{sub 4}-Pb(Zr,Ti)O{sub 3} (CFO-PZT) multiferroic composite films have been prepared by a sol-gel process and spin-coating technique. A confirmable photovoltaic effect is observed under ultraviolet light irradiation. Moreover, this photovoltaic effect can be tuned by external magnetic fields. The maximum magnetic modulation ratios of short-circuit current density and open-circuit voltage can reach as high as 13.7% and 12.8% upon the application of 6 kOe DC magnetic field. Through remnant polarization measurements under various magnetic fields and detailed analysis of the energy band structures, we elucidate the mechanism of tuning photovoltaic effect by magnetic fields and attribute it to the combination of two factors. One is the decreased ferroelectric-polarization-induced depolarization electric field and another is the band structure reconstruction at CFO-PZT interfaces, both of which are dominated by the magnetoelectric coupling via interfacial stress transferring at nanoscale. This work makes some attempts of coupling photo-induced effects with magnetoelectric effect in multiferroic materials and will widen the practical ranges of multiferroic-based applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Magnetic curvature effects on plasma interchange turbulence

The magnetic curvature effects on plasma interchange turbulence and transport in the Z-pinch and dipole-like systems are explored with two-fluid global simulations. By comparing the transport levels in the systems with a different magnetic curvature, we show that the interchange-mode driven transport strongly depends on the magnetic geometry. For the system with large magnetic curvature, the pressure and density profiles are strongly peaked in a marginally stable state and the nonlinear evolution of interchange modes produces the global convective cells in the azimuthal direction, which lead to the low level of turbulent convective transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Voltage control of cavity magnon polariton

We have experimentally investigated the microwave transmission of the cavity-magnon-polariton (CMP) generated by integrating a low damping magnetic insulator onto a 2D microwave cavity. The high tunability of our planar cavity allows the cavity resonance frequency to be precisely controlled using a DC voltage. By appropriately tuning the voltage and magnetic bias, we can observe the cavity photon magnon coupling and the magnetic coupling between a magnetostatic mode and the generated CMP. The dispersion of the generated CMP was measured by either tuning the magnetic field or the applied voltage. This electrical control of CMP may open up avenues for designing advanced on-chip microwave devices that utilize light-matter interaction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Valence-band offsets of CoTiSb/In 0.53 Ga 0.47 As and CoTiSb/In 0.52 Al 0.48 As heterojunctions

The valence-band offsets, ΔE v , between semiconducting half-Heusler compound CoTiSb and lattice-matched III-V In 0.53 Ga 0.47 As and In 0.52 Al 0.48 As heterojunction interfaces have been measured using X-ray photoemission spectroscopy (XPS). These interfaces were formed using molecular beam epitaxy and transferred in situ for XPS measurements. Valence-band offsets of 0.30 eV and 0.58 eV were measured for CoTiSb/In 0.53 Ga 0.47 As and CoTiSb/In 0.52 Al 0.48 As, respectively. By combining these measurements with previously reported XPS ΔE v (In 0.53 Ga 0.47 As/In 0.52 Al 0.48 As) data, the results suggest that band offset transitivity is satisfied. In addition, the film growth order of the interface between CoTiSb and In 0.53 Ga 0.47 As is explored and does not seem to affect the band offsets. Finally, the band alignments of CoTiSb with GaAs, AlAs, and InAs are calculated using the density function theory with the HSE06 hybrid functional and applied to predict the band alignment of CoTiSb with In 0.53 Ga 0.47 As and In 0.52 Al 0.48 As. As a result, good agreement is found between the calculated valence-band offsets and those determined from XPS.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

First-principles study of interfacial energy between alpha-zirconium and zirconium hydride

The interfacial energies among α-Zr, ζ-, γ′-, γ-, and δ-phase zirconium hydride have been calculated via first-principles calculations. Hydrogen biplane configurations of ζ and γ′ are confirmed by binding energy calculations. Based on binding energy calculations and convex hull plots, the ζ phase is not a local stable configuration, and ZrH0.4 is more stable. ζ can be viewed as composed of α and γ′, as well as α∣γ′ interfaces with a 65 mJ/m2 interfacial energy. Thus, ζ is less stable than γ′, assuming no hcp-fct/fcc transformation occurred. Based on the calculated convex hull plots, γ is more stable than δ. The negative interfacial energy between ζ (or γ′) and δ may promote the δ hydride formation.

Huang, Gui-Yang (ORCID:0000000301447376)↗
DOE OSTI2020

First-principles study of intrinsic point defects and Xe impurities in uranium monocarbide

Based on density functional theory (DFT) calculations, we perform an extensive investigation of intrinsic point defects and Xe impurities in uranium monocarbide (UC). The DFT calculations involve both the conventional generalized gradient approximation (GGA) and the GGA+U approach with the Hubbard parametric term (U), using up to 5×5×5 supercells. GGA calculations for the formation energy of intrinsic defects demonstrate the significant effect of using larger supercells than in previous studies. Results confirm that the ⟨111⟩ and ⟨100⟩ dumbbell interstitials are the most stable interstitial configurations for U and C, respectively. The interstitial mechanisms are favored for self-diffusion of both uranium and carbon and diffusion of Xe under equilibrium conditions. Calculations also reveal that the Xe substitutional defect at the C lattice site tends to adopt an off-site configuration, which can be interpreted as a Xe interstitial–C vacancy complex. We also utilize GGA+U to assess the impact of effective U parameter (Ueff) on the results. Moreover, we introduce a method to estimate the carbon chemical potential by fitting the phase diagram composition data and propose a selection Ueff=1.25 eV based on the experimental Xe diffusion activation energy. With this approach, GGA+U calculations reproduce the available experimental data for the formation energy of the carbon Frenkel pair and can explain the stepwise recovery of intrinsic properties and burst Xe release behavior in UC observed in annealing experiments.

Huang, Gui-Yang (ORCID:0000000301447376)↗
DOE OSTI2025

Control simulations of many-body quantum systems by a synergism of discrete real-time learning and optimal control theory

We present a self-consistent algorithm for optimal control simulations of many-body quantum systems. The algorithm features a two-step synergism that combines discrete real-time machine learning (DRTL) with Quantum Optimal Control Theory (QOCT) using the time-dependent Schrödinger equation. Specifically, in step (1), DRTL is employed to identify a compact working space (i.e., the important portion of the Hilbert space) for the time evolution of the many-body quantum system in the presence of a control field (i.e., the initial or previously updated field), and in step (2), QOCT utilizes the DRTL-determined working space to find a newly updated control field for a chosen objective. Steps 1 and 2 are iterated until a self-consistent control objective value is reached such that the resulting optimal control field yields the same targeted objective value when the corresponding working space is systematically enlarged. Furthermore, to demonstrate this two-step self-consistent DRTL-QOCT synergistic algorithm, we perform optimal control simulations of strongly interacting 1D as well as 2D Heisenberg spin systems. In both scenarios, only a single spin (at the left end site for 1D and the upper left corner site for 2D) is driven by the time-dependent control fields to create an excitation at the opposite site as the target. It is found that, starting from all spin-down zero excitation states, the synergistic method is able to identify working spaces and convergence of the desired controlled dynamics with just a few iterations of the overall algorithm. In the cases studied, the dimensionality of the working space scales only quasi-linearly with the number of spins.

Artificial neural networks↗