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At least 631 records · Page 35

The Scaling of Broadband Shock-Associated Noise with Increasing Temperature

A physical explanation for the saturation of broadband shock-associated noise (BBSAN) intensity with increasing jet stagnation temperature has eluded investigators. An explanation is proposed for this phenomenon with the use of an acoustic analogy. For this purpose the acoustic analogy of Morris and Miller is examined. To isolate the relevant physics, the scaling of BBSAN at the peak intensity level at the sideline ( = 90 degrees) observer location is examined. Scaling terms are isolated from the acoustic analogy and the result is compared using a convergent nozzle with the experiments of Bridges and Brown and using a convergent-divergent nozzle with the experiments of Kuo, McLaughlin, and Morris at four nozzle pressure ratios in increments of total temperature ratios from one to four. The equivalent source within the framework of the acoustic analogy for BBSAN is based on local field quantities at shock wave shear layer interactions. The equivalent source combined with accurate calculations of the propagation of sound through the jet shear layer, using an adjoint vector Green s function solver of the linearized Euler equations, allows for predictions that retain the scaling with respect to stagnation pressure and allows for the accurate saturation of BBSAN with increasing stagnation temperature. This is a minor change to the source model relative to the previously developed models. The full development of the scaling term is shown. The sources and vector Green s function solver are informed by steady Reynolds-Averaged Navier-Stokes solutions. These solutions are examined as a function of stagnation temperature at the first shock wave shear layer interaction. It is discovered that saturation of BBSAN with increasing jet stagnation temperature occurs due to a balance between the amplification of the sound propagation through the shear layer and the source term scaling.A physical explanation for the saturation of broadband shock-associated noise (BBSAN) intensity with increasing jet stagnation temperature has eluded investigators. An explanation is proposed for this phenomenon with the use of an acoustic analogy. For this purpose the acoustic analogy of Morris and Miller is examined. To isolate the relevant physics, the scaling of BBSAN at the peak intensity level at the sideline psi = 90 degrees) observer location is examined. Scaling terms are isolated from the acoustic analogy and the result is compared using a convergent nozzle with the experiments of Bridges and Brown and using a convergent-divergent nozzle with the experiments of Kuo, McLaughlin, and Morris at four nozzle pressure ratios in increments of total temperature ratios from one to four. The equivalent source within the framework of the acoustic analogy for BBSAN is based on local field quantities at shock wave shear layer interactions. The equivalent source combined with accurate calculations of the propagation of sound through the jet shear layer, using an adjoint vector Green s function solver of the linearized Euler equations, allows for predictions that retain the scaling with respect to stagnation pressure and allows for the accurate saturation of BBSAN with increasing stagnation temperature. This is a minor change to the source model relative to the previously developed models. The full development of the scaling term is shown. The sources and vector Green s function solver are informed by steady Reynolds-Averaged Navier-Stokes solutions. These solutions are examined as a function of stagnation temperature at the first shock wave shear layer interaction. It is discovered that saturation of BBSAN with increasing jet stagnation temperature occurs due to a balance between the amplification of the sound propagation through the shear layer and the source term scaling.

Miller, Steven A.↗

Improved master equation approach to quantum transport: From Born to self-consistent Born approximation

Beyond the second-order Born approximation, we propose an improved master equation approach to quantum transport under self-consistent Born approximation. The basic idea is to replace the free Green's function in the tunneling self-energy diagram by an effective reduced propagator under the Born approximation. This simple modification has remarkable consequences. It not only recovers the exact results for quantum transport through noninteracting systems under arbitrary voltages, but also predicts the challenging nonequilibrium Kondo effect. Compared to the nonequilibrium Green's function technique that formulates the calculation of specific correlation functions, the master equation approach contains richer dynamical information to allow more efficient studies for such as the shot noise and full counting statistics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Insights into negative differential resistance in MoS 2 Esaki diodes: A first-principles perspective

MoS 2 is a two-dimensional material with a band gap depending on the number of layers and tunable by an external electric field. The experimentally observed intralayer band-to-band tunneling and interlayer band-to-band tunneling in this material present an opportunity for new electronic applications in tunnel field-effect transistors. However, such a widely accepted concept has yet to be been supported by theoretical investigations based on first principles. In this paper, using density functional theory, in conjunction with nonequilibrium Green's function techniques and our electric field gating method, enabled by a large-scale computational approach, we study the relation between band alignment and transmission in planar and side-stack MoS 2 p–i–n junction configurations. Here, we demonstrate the presence of negative differential resistance for both in-plane and interlayer current, a staple characteristic of tunnel diode junctions, and analyze the physical origin of such an effect. Electrostatic potentials, the van der Waals barrier, and a complex band analysis are also examined for a thorough understanding of Esaki diodes.

74 ATOMIC AND MOLECULAR PHYSICS↗

Real-space representation of the quasiparticle self-consistent GW self-energy and its application to defect calculations

The quasiparticle self-consistent (QS) GW (G for Green's function, W for screened Coulomb interaction) approach incorporates the corrections of the quasiparticle energies from their Kohn-Sham density functional theory (DFT) eigenvalues by means of an energy-independent and Hermitian self-energy matrix usually given in the basis set of the DFT eigenstates. By expanding these into an atom-centered basis set (specifically here the linearized muffin-tin orbitals) a real space representation of the self-energy corrections becomes possible. In this work, We show that this representation is relatively short-ranged. This offers opportunities to construct the self-energy of a complex system from parts of the system by a cut-and-paste method. Specifically for a point defect, represented in a large supercell, the self-energy can be constructed from those of the host and a smaller defect-containing cell. The self-energy of the periodic host can be constructed simply from a GW calculation for the primitive cell. We show for the case of the As Ga in GaAs that the defect part can already be well represented by a minimal eight-atom cell and allows us to construct the self-energy for a 64-atom cell in good agreement with direct QSGW calculations for the large cell. Using this approach to an even larger 216-atom cell shows the defect band approaches an isolated defect level. The calculations also allow us to identify a second defect band which appears as a resonance near the conduction band minimum. The results on the extracted defect levels agree well with Green's function calculations for an isolated defect and with experimental data.

36 MATERIALS SCIENCE↗

Quantum optimal control theory in the linear response formalism

Quantum optimal control theory (QOCT) aims at finding an external field that drives a quantum system in such a way that optimally achieves some predefined target. In practice, this normally means optimizing the value of some observable, a so-called merit function. In consequence, a key part of the theory is a set of equations, which provides the gradient of the merit function with respect to parameters that control the shape of the driving field. We show that these equations can be straightforwardly derived using the standard linear response theory, only requiring a minor generalization: the unperturbed Hamiltonian is allowed to be time dependent. As a result, the aforementioned gradients are identified with certain response functions. This identification leads to a natural reformulation of QOCT in terms of the Keldysh contour formalism of the quantum many-body theory. In particular, the gradients of the merit function can be calculated using the diagrammatic technique for nonequilibrium Green's functions, which should be helpful in the application of QOCT to computationally difficult many-electron problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

An Approach for Simulating Transport of Nonspherical, Sublimating Particles in Rarefied Gas Flows via the Direct Simulation Monte Carlo Method

This paper extends the particle Green’s function approach of Gallis et al. [Phys. Fluids 13, 3482–3492 (2001)] to compute the force and heat transfer on nonspherical, sublimating particles in rarefied gas flows. Green’s functions are derived for rods and plates, which are representative of ice particle shapes, and a numerical procedure is developed for computing the Green’s functions for a general discretized convex shape. Additionally, a sublimation model is developed to simulate the evolution of ice particles in rarefied gas flows. These models are implemented in a direct simulation Monte Carlo code and demonstrated for the case of ice-particle-laden hypersonic flow over a ramp.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A three-dimensional viscoelastic model of a strike slip fault

An analytic approximation to the Green's function for the displacements due to a strike slip point source in an elastic layer over a viscoelastic half-space is developed. This approximate Green's function is useful because it can be analytically integrated over the fault surface. Comparison with a numerical integration of the exact solution integral indicates that the approximation is quite good. The approximate Green's function is integrated analytically to obtain the displacements due to a finite rectangular strike slip fault in an elastic layer over a viscoelastic half-space. Ground displacements and angle changes from a model survey net are computed to illustrate the viscoelastic relaxation which follows a fracture in the elastic region.

Rundle, J. B.↗

Optical response of a dual membrane active–passive optomechanical cavity

Highlights: • The optical response is determined by competition between photon-tunneling, two-phonon process, gain effect. • The photon-tunneling adjusts supermode frequency. • The absorption coefficient can exceed 1. • Not only realize fast/slow light but conversion between fast and slow light. We investigate a dual membrane active–passive cavity where each mechanical membrane individually quadratically coupled to passive and active cavities via two-phonon process. Due to the fact that in the quadratically coupled optomechanical system mean-field approximation fails, hence to analyze the system completely, we switch to a more generalized out of equilibrium approach, namely Keldysh Green’s functional approach. We calculate transmission rate using predetermined full retarded Green’s function, and then numerically examine the effect of the various parameters on the transmission coefficient and discuss the features and physical mechanism behind them in detail. On the basis of the optical responsivity we further extend our study to fast and slow light phenomenon. The results show that our proposed system can not only realize ultra-fast/ultra-slow light under proper choice of cavity parameters but also a realization of the conversion between fast and slow light and vice versa has also been pointed out.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Spintronic transport of a non-magnetic molecule between magnetic electrodes

The spintronic transport properties of a junction system composed of a non-magnetic molecule sandwiched between ferromagnetic metal electrodes are investigated theoretically using a non-equilibrium Green's function method based on density functional theory. It is revealed that in such a system, the molecular magnetic properties induced by hybridization with the magnetic electrodes play a crucial role. Alignment of the induced molecular spin-split levels is strongly related to the spin injection and tunneling magneto-resistance effects. It is found that in the system with weaker molecule-electrode interaction, stronger spintronic effects of the spin injection and tunneling magneto-resistance are observed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Rectifying performance and negative differential behavior in graphite—chain—carbon nanotube junctions

In this paper, the (5, 5) capped carbon nanotubes (CNTs) in contact with different lengths of sp monoatomic chains grown on the surface of graphite substrate are fabricated and its electronic transport properties sandwiched between CNT and graphite electrodes are investigated. The first-principles calculations based on nonequilibrium Green's function in combination with density-functional theory show that their rectifying performance and negative differential resistance behavior are observed under very low biases and obviously are enhanced when the length increases. From our analysis, the charge transfer, transmission spectra, projected density of states and evolutions of molecular orbitals are responsible for these phenomena.

36 MATERIALS SCIENCE↗

Ballistic performance comparison of monolayer transition metal dichalcogenide MX{sub 2} (M = Mo, W; X = S, Se, Te) metal-oxide-semiconductor field effect transistors

We study the transport properties of monolayer MX{sub 2} (M = Mo, W; X = S, Se, Te) n- and p-channel metal-oxide-semiconductor field effect transistors (MOSFETs) using full-band ballistic non-equilibrium Green's function simulations with an atomistic tight-binding Hamiltonian with hopping potentials obtained from density functional theory. We discuss the subthreshold slope, drain-induced barrier lowering (DIBL), as well as gate-induced drain leakage (GIDL) for different monolayer MX{sub 2} MOSFETs. We also report the possibility of negative differential resistance behavior in the output characteristics of nanoscale monolayer MX{sub 2} MOSFETs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The electronic transport behavior of hybridized zigzag graphene and boron nitride nanoribbons

In this present work, we have investigated the electronic transport properties of the hybridized structure constructed by the zigzag graphene and boron-nitride (BN) nanoribbons (Z-B{sub n}N{sub m}C{sub p}, n + m + p = 16) through employing nonequilibrium Green's functions in combination with the density-functional theory. The results demonstrate that the electronic transport properties of the hybridized Z-B{sub n}N{sub m}C{sub p} nanoribbons are strongly dependent on the width of boron-nitride or graphene nanoribbons. When the numbers of n and m are not equal, the negative differential resistance behavior is observed, which can be modulated by varying the width of BN nanoribbons. The conductance of the hybridized Z-B{sub n}N{sub m}C{sub p} nanoribbons with odd numbers of zigzag carbon chains also increases by the width of BN nanoribbons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Transition voltages of vacuum-spaced and molecular junctions with Ag and Pt electrodes

The transition voltage of vacuum-spaced and molecular junctions constructed with Ag and Pt electrodes is investigated by non-equilibrium Green's function formalism combined with density functional theory. Our calculations show that, similarly to the case of Au-vacuum-Au previously studied, the transition voltages of Ag and Pt metal-vacuum-metal junctions with atomic protrusions on the electrode surface are determined by the local density of states of the p-type atomic orbitals of the protrusion. Since the energy position of the Pt 6p atomic orbitals is higher than that of the 5p/6p of Ag and Au, the transition voltage of Pt-vacuum-Pt junctions is larger than that of both Ag-vacuum-Ag and Au-vacuum-Au junctions. When one moves to analyzing asymmetric molecular junctions constructed with biphenyl thiol as central molecule, then the transition voltage is found to depend on the specific bonding site for the sulfur atom in the thiol group. In particular agreement with experiments, where the largest transition voltage is found for Ag and the smallest for Pt, is obtained when one assumes S binding at the hollow-bridge site on the Ag/Au(111) surface and at the adatom site on the Pt(111) one. This demonstrates the critical role played by the linker-electrode binding geometry in determining the transition voltage of devices made of conjugated thiol molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Partial vs. integer electron transfer in molecular assemblies: On the importance of multideterminant theoretical description and the necessity to find a solution within DFT

Nonequilibrium Green's function techniques (NEGF) combined with density functional theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nanojunctions in the coherent tunneling (CT) regime. However, the applicability of these methods for transport in the Coulomb blockade (CB) regime is questionable. For a molecular assembly model, with multideterminant calculations as a benchmark, we show how a closed-shell ansatz, the usual ingredient of mean-field methods, fails to properly describe the step like electron-transfer characteristic in weakly coupled systems. Detailed analysis of this misbehavior allows us to propose a practical scheme to extract the addition energies in the CB regime for single-molecule junctions from NEGF DFT within the local-density approximation (closed shell). We show also that electrostatic screening effects are taken into account within this simple approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Critical temperature of metallic hydrogen sulfide at 225-GPa pressure

The Eliashberg theory generalized for electron—phonon systems with a nonconstant density of electron states and with allowance made for the frequency behavior of the electron mass and chemical potential renormalizations is used to study T{sub c} in the SH{sub 3} phase of hydrogen sulfide under pressure. The phonon contribution to the anomalous electron Green’s function is considered. The pairing within the total width of the electron band and not only in a narrow layer near the Fermi surface is taken into account. The frequency and temperature dependences of the complex mass renormalization ReZ(ω), the density of states N(ε) renormalized by the electron—phonon interactions, and the electron—phonon spectral function obtained computationally are used to calculate the anomalous electron Green’s function. A generalized Eliashberg equation with a variable density of electron states has been solved. The frequency dependence of the real and imaginary parts of the order parameter in the SH{sub 3} phase has been obtained. The value of T{sub c} ≈ 177 K in the SH{sub 3} phase of hydrogen sulfide at pressure P = 225 GPa has been determined by solving the system of Eliashberg equations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Advanced electromagnetic methods for aerospace vehicles

The Advanced Helicopter Electromagnetics (AHE) Industrial Associates Program has fruitfully completed its fourth year. Under the support of the AHE members and the joint effort of the research team, new and significant progress has been achieved in the year. Following the recommendations by the Advisory Task Force, the research effort is placed on more practical helicopter electromagnetic problems, such as HF antennas, composite materials, and antenna efficiencies. In this annual report, the main topics to be addressed include composite materials and antenna technology. The research work on each topic has been driven by the AHE consortium members' interests and needs. The remarkable achievements and progresses in each subject is reported respectively in individual sections of the report. The work in the area of composite materials includes: modeling of low conductivity composite materials by using Green's function approach; guidelines for composite material modeling by using the Green's function approach in the NEC code; development of 3-D volume mesh generator for modeling thick and volumetric dielectrics by using FD-TD method; modeling antenna elements mounted on a composite Comanche tail stabilizer; and antenna pattern control and efficiency estimate for a horn antenna loaded with composite dielectric materials.

Balanis, Constantine A.↗

Dynamical effects in electron spectroscopy

One of the big challenges of theoretical condensed-matter physics is the description, understanding, and prediction of the effects of the Coulomb interaction on materials properties. In electronic spectra, the Coulomb interaction causes a renormalization of energies and change of spectral weight. Most importantly, it can lead to new structures, often called satellites. These can be linked to the coupling of excitations, also termed dynamical effects. State-of-the-art methods in the framework of many-body perturbation theory, in particular, the widely used GW approximation, often fail to describe satellite spectra. Instead, approaches based on a picture of electron-boson coupling such as the cumulant expansion are promising for the description of plasmon satellites. In this work, we give a unified derivation of the GW approximation and the cumulant expansion for the one-body Green’s function. Using the example of bulk sodium, we compare the resulting spectral functions both in the valence and in the core region, and we discuss the dispersion of quasi-particles and satellites. We show that self-consistency is crucial to obtain meaningful results, in particular, at large binding energies. Very good agreement with experiment is obtained when the intrinsic spectral function is corrected for extrinsic and interference effects. Finally, we sketch how one can approach the problem in the case of the two-body Green’s function, and we discuss the cancellation of various dynamical effects that occur in that case.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Effects of Stochastic Velocity Variations on Estimating Time Dependent Seismic Moment Tensors: Applications to the Blue Mountain Well Perforation Data

Resolving the time dependent terms in the seismic moment tensor provides important information that can be used to interpret the source process of an explosion, including the separation of isotropic explosion terms from shear forces and potentially isolated force couples. In this report, we detail our method of inverting three component seismic data for the seismic moment tensor. We review possible seismic source models from the simplest isotropic explosion type source to those incorporating the six independent moment tensor terms. The inversion we describe is formulated in the frequency domain, and results in estimates of time dependent moment tensor components. The inversion relies on an accurate estimate of the Green's functions of the Earth. However, given the complexity of the Earth, we explore the effects of inaccuracies in the presumed Earth model used to estimate the Green's functions needed for the inversion. Specifically, we explore the effects of stochastic variations in the Earth models on the inversion results. These tests are synthetic throughout, and show that adding stochastic density/velocity heterogeneity in the presumed Earth model results in reduced amplitude seismic moment tensor estimates, as well as degrading the data misfit. We suggest two mitigation strategies. First, produce a suite of Green's functions using different realizations of the stochastic field within the Earth Model. Secondly, perform the in- version in the power spectral domain, eliminating all phase information. Finally, we analyze actual seismic data collected in winter 2017/2018. The seismic data was collected at in active geothermal well site outside of Winnimucca, NV, and was produced during well stimulation operations. In general, the inversion results were poor, with a high degree of data misfit. We hypothesize that the poor results are a function of a poorly constrained Earth model as well as noisy, high-frequency data being used in the inversion.

58 GEOSCIENCES↗