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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Magneto-induced tunability of thermo-spin current in deformed zigzag graphene nanoribbons

The aim of this report is to unfold how the thermo-electric spin-polarized current in a transverse-biased zigzag graphene nanoribbon changes in the presence of uniaxial deformations and uniform perpendicular magnetic field. Employing the two-parameter Hubbard model along with the non-equilibrium Green's function formalism, we found that both uniaxial strain and magnetic field can significantly modulate the bandgap, local distribution of edge states, and the critical transverse electric field needed to achieve the half-metallic phase in the ribbon. Our analysis shows a significant enhancement of the maximum attainable spin-polarized current as functions of both source temperature and contacts temperature difference, with increasing the magnetic field or applying any magnitude of compressive strain. Furthermore, it is shown that the magneto-resistance ratio of the device, can be drastically tuned via strain engineering, reaching values as high as 2 × 10{sup 4}% for compressive strains of 5% magnitude.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

The importance of anharmonicity in thermal transport across solid-solid interfaces

Understanding interfacial thermal transport is of great importance for applications like energy devices and thermal management of electronics. Despite the significant efforts in the past few decades, thermal transport across solid-solid interfaces is still not fully understood and cannot be accurately predicted. Anharmonicity is often ignored in many prediction models, such as the mismatch models, the wave-packet method, and the Atomic Green's function. In this paper, we use molecular dynamics to systematically study the role of anharmonicity in thermal transport across solid-solid interfaces. The interatomic interactions are modeled using force constants up to the third order. This model allows controlling the anharmonicity independently by tuning the cubic force constants. The interfacial thermal conductance as a function of anharmonicity inside the materials and that at the interface is studied. We found that the anharmonicity inside the materials plays an important role in the interfacial thermal transport by facilitating the energy communication between different phonon modes. The anharmonicity at the interface has much less impact on the interfacial thermal transport. These results are important to the modification of traditional models to improve their prediction power.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Parametric effects in nanobeams and AFM

Vibration dynamics of forced cantilever beams that are used in nanotechnology such as atomic force microscope modeling and carbon nanotubes is considered in terms of a fundamental response within a matrix framework. The modeling equations are written as a matrix differential equation subject to tip-sample general boundary conditions. At the junctions, where there are discontinuities due to different material or beam thickness, compatibility conditions are prescribed. Forced responses are given by convolution of the input load with the time domain Green matrix function. The corresponding matrix transfer function and modes of a multispan cantilever beam are determined in terms of solution basis of the same shape generated by a fundamental solution. Simulations were performed for a three stepped beam with a piezoelectric patch subject to pulse forcing terms and with surface effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Laser thermoelastic generation in metals above the melt threshold

An approach is presented for calculating thermoelastic generation of ultrasound in a metal plate exposed to nanosecond pulsed laser heating, sufficient to cause melting but not ablation. Detailed consideration is given to the spatial and temporal profiles of the laser pulse, penetration of the laser beam into the sample, the appearance and subsequent growth and then contraction of the melt pool, and the time dependent thermal conduction in the melt and surrounding solid throughout. The excitation of the ultrasound takes place during and shortly after the laser pulse and occurs predominantly within the thermal diffusion length of a micron or so beneath the surface. It is shown how, because of this, the output of the thermal simulations can be expressed as axially symmetric transient radial and normal surface force distributions. The epicentral displacement response to these force distributions is obtained by two methods, the one based on the elastodynamic Green's functions for plate geometry determined by the Cagniard generalized ray method and the other using a finite element numerical method. The two approaches are in very close agreement. Numerical simulations are reported on the epicentral displacement response of a 3.12 mm thick tungsten plate irradiated with a 4 ns pulsed laser beam with Gaussian spatial profile, at intensities below and above the melt threshold.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Metamaterial-based theoretical description of light scattering by metallic nano-hole array structures

We have experimentally and theoretically investigated the light-matter interaction in metallic nano-hole array structures. The scattering cross section spectrum was measured for three samples each having a unique nano-hole array radius and periodicity. Each measured spectrum had several peaks due to surface plasmon polaritons. The dispersion relation and the effective dielectric constant of the structure were calculated using transmission line theory and Bloch's theorem. Using the effective dielectric constant and the transfer matrix method, the surface plasmon polariton energies were calculated and found to be quantized. Using these quantized energies, a Hamiltonian for the surface plasmon polaritons was written in the second quantized form. Working with the Hamiltonian, a theory of scattering cross section was developed based on the quantum scattering theory and Green's function method. For both theory and experiment, the location of the surface plasmon polariton spectral peaks was dependant on the array periodicity and radii of the nano-holes. Good agreement was observed between the experimental and theoretical results. It is proposed that the newly developed theory can be used to facilitate optimization of nanosensors for medical and engineering applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

A METHODOLOGY FOR DETERMINING THE DOSE RATE FOR BOUNDING MASS LIMITS IN A 9977 PACKAGING

The Small Gram Quantity (SGQ) concept is based on the understanding that the hazards associated with the shipment of a radioactive material are directly proportional to its mass. This study describes a methodology that estimates the acceptable masses for several neutron and gamma emitting isotopes that can be shipped in a 9977 Package compliant with the Title 10 of the Code of Federal Regulations, Part 71 (10CFR71) external radiation level limits. 10CFR71.33 states that a shipping application identifies the radioactive and fissile materials at their maximum quantity and provides an evaluation demonstrating compliance with the external radiation standards. Since rather small amounts of some isotopes emit sufficiently strong radiation to produce a large external dose rate, quantifying of the dose rate for a proposed content is a challenging issue for the SGQ approach. It is essential to quantify external radiation levels from several common gamma and neutron sources that can be safely placed in a specific packaging, to ensure compliance with federal regulations. A methodology was established for determining the dose rate for bounding mass limits for a set of isotopes in the Model 9977 Shipping Package. Calculations were performed to estimate external radiation levels using the MCNP radiation transport code to develop a set of response multipliers (Green's functions) for 'dose per source particle' for each neutron and photon spectral group. The source spectrum from one gram of each isotope was folded with the response multipliers to generate the dose rate per gram of each isotope in the 9977 shipping package and its associated shielded containers. The maximum amount of a single isotope that could be shipped within the regulatory limits for dose rate at the surface was determined. For a package containing a mixture of isotopes, the acceptability for shipment can be determined by a sum of fractions approach. Furthermore, the results of this analysis can be easily extended to additional radioisotopes by simply evaluating the neutron and/or photon spectra of those isotopes and folding the spectral data with the Green's functions provided.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2014

Electric field induced localization phenomena in a ladder network with superlattice configuration: Effect of backbone environment

Electric field induced localization properties of a tight-binding ladder network in presence of backbone sites are investigated. Based on Green's function formalism we numerically calculate two-terminal transport together with density of states for different arrangements of atomic sites in the ladder and its backbone. Our results lead to a possibility of getting multiple mobility edges which essentially plays a switching action between a completely opaque to fully or partly conducting region upon the variation of system Fermi energy, and thus, support in fabricating mesoscopic or DNA-based switching devices.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Off-shell Jost solutions for Coulomb and Coulomb-like interactions in all partial waves

By exploiting the theory of ordinary differential equations, with judicious use of boundary conditions, interacting Green's functions and their integral transforms together with certain properties of higher transcendental functions, useful analytical expressions for the off-shell Jost solutions for motion in Coulomb and Coulomb-nuclear potentials are derived in maximal reduced form through different approaches to the problem in the representation space. The exact analytical expressions for the off-shell Jost solutions for Coulomb and Coulomb-like potentials are believed to be useful for the description of the charged particle scattering/reaction processes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Enhancement of Thermopower by Structural Asymmetry in Double-Barrier Tunnel Junctions

Thermopower is studied in double-barrier magnetic tunnel junctions (DBMTJs) with a non-magnetic metal (NM) spacer by considering structural asymmetry—related to the different thicknesses of the MgO insulators—in the linear response regime. Using non-equilibrium Green’s function (NEGF) formalism, it is found that the thermopower is larger in the case with thicker left insulator than the other cases which is related to the voltage drop within the insulator layer. The thermopower has shown its maximum value as large as S = 482μ V/K in the anti-parallel configuration of the magnetizations and T = 300K. Therefore, it is possible to achieve the large thermopower in the thermoelectric devices based on MTJs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Two-Dimensional Mixed Problem of Thermoelasticity for a Semistrip

We study the stress state of a semistrip with conditions of smooth contact imposed on one of its lateral surfaces and coupling conditions given on the other surface under the action of normal loading and temperature on the end face. The original problem is reduced to a one-dimensional vector boundary-value problem by the method of integral transformations. By using the tools of matrix differential calculus and Green matrix function, we reduce the obtained problem to a singular integral equation for the derivative of displacements on the end face of the semistrip and solve this equation by the method of orthogonal polynomials. We perform the numerical analysis of fields of displacements and stresses inside the semistrip and establish the zones of tensile stresses on the lateral face of the semistrip and the conditions of their formation.

42 ENGINEERING↗
DOE OSTI2015

Radiative energy and momentum transfer for various spherical shapes: A single sphere, a bubble, a spherical shell, and a coated sphere

We use fluctuational electrodynamics to determine spectral emissivity and van der Waals contribution to surface energy for various spherical shapes, such as a sphere, a bubble, a spherical shell, and a coated sphere, in a homogeneous and isotropic medium. The dyadic Green's function formalism of radiative energy and fluctuation-induced van der Waals stress for different spherical configurations has been developed. We show (1) emission spectra of micro- and nano-sized single and coated spheres display several emissivity sharp peaks as the size of object reduces and (2) surface energy becomes size dependent due to van der Waals phenomena when size of object is reduced to a nanoscopic length scale.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Finite-geometry models of electric field noise from patch potentials in ion traps

We model electric field noise from fluctuating patch potentials on conducting surfaces by taking into account the finite geometry of the ion trap electrodes to gain insight into the origin of anomalous heating in ion traps. The scaling of anomalous heating rates with surface distance d is obtained for several generic geometries of relevance to current ion trap designs, ranging from planar to spheroidal electrodes. The influence of patch size is studied both by solving Laplace's equation in terms of the appropriate Green's function as well as through an eigenfunction expansion. Scaling with surface distance is found to be highly dependent on the choice of geometry and the relative scale between the spatial extent of the electrode, the ion-electrode distance, and the patch size. Our model generally supports the d{sup -4} dependence currently found by most experiments and models, but also predicts geometry-driven deviations from this trend.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1980

Note on the eigensolution of a homogeneous equation with semi-infinite domain

The 'variation-iteration' method using Green's functions to find the eigenvalues and the corresponding eigenfunctions of a homogeneous Fredholm integral equation is employed for the stability analysis of fluid hydromechanics problems with a semiinfinite (infinite) domain of application. The objective of the study is to develop a suitable numerical approach to the solution of such equations in order to better understand the full set of equations for 'real-world' flow models. The study involves a search for a suitable value of the length of the domain which is a fair finite approximation to infinity, which makes the eigensolution an approximation dependent on the length of the interval chosen. In the examples investigated y = 1 = a seems to be the best approximation of infinity; for y greater than unity this method fails due to the polynomial nature of Green's functions.

Wadia, A. R.↗
DOE OSTI2013

Phonon interference effects in molecular junctions

We study coherent phonon transport through organic, π-conjugated molecules. Using first principles calculations and Green's function methods, we find that the phonon transmission function in cross-conjugated molecules, like meta-connected benzene, exhibits destructive quantum interference features very analogous to those observed theoretically and experimentally for electron transport in similar molecules. The destructive interference features observed in four different cross-conjugated molecules significantly reduce the thermal conductance with respect to linear conjugated analogues. Such control of the thermal conductance by chemical modifications could be important for thermoelectric applications of molecular junctions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Ab initio simulations of metal contacts for graphene-based devices

The precise atomic structure of a metal contact significantly affects the performance of nanoscale electronic devices. We use an accurate, DFT-based non-equilibrium Green’s function method to evaluate various metal contacts with graphene or graphene nanoribbons. Furthermore, for surface metal contacts not chemically bound to graphene, Ti contacts have lower resistance than those of Au, Ca, Ir, Pt, and Sr. However, as an edge contact, Ti has larger resistance than Au. Bridging O atoms at Ti and Au edge contacts lowers the transmission by over 30%.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Non-equilibrium study of spin wave interference in systems with both Rashba and Dresselhaus (001) spin-orbit coupling

We study the electron spin transport in two dimensional electron gas (2DEG) system with both Rashba and Dresselhaus (001) spin-orbital coupling (SOC). We assume spatial behavior of spin precession in the non-equilibrium transport regime, and study also quantum interference induced by non-Abelian spin-orbit gauge field. The method we adopt in this article is the non-equilibrium Green's function within a tight binding framework. We consider one ferromagnetic lead which injects spin polarized electron to a system with equal strength of Rashba and Dresselhaus (001) SOC, and we observe the persistent spin helix property. We also consider two ferromagnetic leads injecting spin polarized electrons into a pure Dresselhaus SOC system, and we observe the resultant spin wave interference pattern.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

A cosmological Slavnov-Taylor identity

We develop a method for treating the consistency relations of inflation that includes the full time-evolution of the state. This approach relies only on the symmetries of the inflationary setting, in particular a residual conformal symmetry in the spatial part of the metric, along with general properties which hold for any quantum field theory. As a result, the consistency relations that emerge, which are essentially the Slavnov-Taylor identities associated with this residual conformal symmetry, apply very generally: they are true of the full Green's functions, hold largely independently of the particular inflationary model, and can be used for arbitrary states. We illustrate these techniques by showing the form assumed by the standard consistency relation between the two and three-point functions for the primordial scalar fluctuations when they are in a Bunch-Davies state. But because we have included the full evolution of the state, this approach works for a general initial state as well and does not need to have assumed that inflation began in the Bunch-Davies state. We explain how the Slavnov-Taylor identity is modified for these more general states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Quasiparticle-phonon interaction in the theory of finite Fermi systems

Within the Green's function method and on the basis of the method developed by V.A. Khodel for analyzing anharmonic effects, effects of quasiparticle-phonon interaction in the second order in the amplitude of phonon production are studied in two problems as a natural development of A.B. Migdal's theory of finite Fermi systems. Transitions between excited states and static moments of magic and nonmagic nuclei in excited states, each of which is described in the random-phase approximation, are considered. The results for this problem are found to differ considerably from those in the quasiparticle random-phase approximation. The inclusion of all second-order anharmonic effects in the extended theory of finite Fermi systems that extends the standard theory of finite Fermi systems to the case of taking into account quasiparticle-phonon interaction in order to describe excited states, but which does not take into account all such effects, is also considered. They are taken into account at a level that makes it possible to calculate static moments of odd nuclei-more precisely, the respective equation for the vertex function, which, in the theory of finite Fermi systems, is a basic ingredient that describes the interaction of a nucleus with an external field, is derived. Some numerical results obtained within the recently implemented self-consistent version of the extended theory of finite Fermi systems are also presented for 15 stable and unstable tin isotopes. These results give sufficient grounds to conclude that phenomenological systematics are inapplicable to giant dipole resonances in neutron-rich isotopes. The cross sections for radiative neutron capture that are calculated by usingmicroscopic strength functions for the neutron-rich isotopes 132Sn and 150Sn differ strongly from the cross sections calculated on the basis of a phenomenological description of giant dipole resonances. These results are of paramount importance for astrophysics and for the theory of nuclear data for reactors since they highlight the inapplicability of phenomenological systematics to giant dipole resonances and the need for self-consistent calculations for neutron-rich nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗