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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Dynamic conductance in L-shaped graphene nanosystems

Dynamic conductance of nanocircuit, which demonstrates dc and ac transport properties, is regarded as vital indicator for device feature. With the help of nonequilibrium Green's function technology and Buttiker's ac transport theory, we present dynamic conductance in L-shaped graphene nanosystems (LGNSs). It is found that electronic transport is highly sensitive to the geometric feature as well as the size of LGNSs. The armchair edge lead determines whether LGNS shows ac response or not around Dirac point. The increase of width of zigzag edge lead suppresses dc conductance and induces capacitive responses at the anti-resonance states. This is due to large dwell time originated from edge state in zigzag edge lead. In the energy region far away from Dirac point, LGNS responds inductively with the transportation channel opens. Behaviors of dynamic conductance at Dirac point and anti-resonance states are discussed by interesting spacial-resolved local density of states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Resonant tunneling diode based on band gap engineered graphene antidot structures

The present work demonstrates the operation and performance of double barrier Graphene Antidot Resonant Tunnel Diode (DBGA-RTD). Non-Equilibrium Green’s Function (NEGF) frame work with tight-binding Hamiltonian and 2-D Poisson equations were solved self-consistently for device study. The interesting feature in this device is that it is an all graphene RTD with band gap engineered graphene antidot tunnel barriers. Another interesting new finding is that it shows negative differential resistance (NDR), which involves the resonant tunneling in the graphene quantum well through both the electron and hole bound states. The Graphene Antidot Lattice (GAL) barriers in this device efficiently improved the Peak to Valley Ratio to approximately 20 even at room temperature. A new fitting model is developed for the number of antidots and their corresponding effective barrier width, which will help in determining effective barrier width of any size of actual antidot geometry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Electrically controlled spin polarization and selection in a topological insulator sandwiched between ferromagnetic electrodes

We theoretically investigate the electrically controllable spin polarization and selective efficiency of the edge state Dirac electron in a two-dimensional topological insulator (TI) sandwiched between ferromagnetic (FM) electrodes by using the method of Keldysh nonequilibrium Green's function. A nearly full spin polarization of the topological edge state with giant inversion of ∼80% is observed, which is much higher than the value previously reported. Moreover, the selective efficiency for spin-up electrons under the modulation of the parallel configuration of FM electrodes has been demonstrated to be larger than 95% for the first time, while that for spin-down electrons in the antiparallel case is higher than 90% in a wide energy range, owing to the inter-edge spin tunneling induced backscattering and spin dephasing effect. The obtained results may provide a deeper understanding of the TI edge states and a valuable guidance to design spin switch and filter with high on-off speed and selective efficiency based on TIs.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Expansion techniques for collisionless stellar dynamical simulations

We present graphics processing unit (GPU) implementations of two fast force calculation methods based on series expansions of the Poisson equation. One method is the self-consistent field (SCF) method, which is a Fourier-like expansion of the density field in some basis set; the other method is the multipole expansion (MEX) method, which is a Taylor-like expansion of the Green's function. MEX, which has been advocated in the past, has not gained as much popularity as SCF. Both are particle-field methods and optimized for collisionless galactic dynamics, but while SCF is a 'pure' expansion, MEX is an expansion in just the angular part; thus, MEX is capable of capturing radial structure easily, while SCF needs a large number of radial terms. We show that despite the expansion bias, these methods are more accurate than direct techniques for the same number of particles. The performance of our GPU code, which we call ETICS, is profiled and compared to a CPU implementation. On the tested GPU hardware, a full force calculation for one million particles took ∼0.1 s (depending on expansion cutoff), making simulations with as many as 10{sup 8} particles fast for a comparatively small number of nodes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Temporal changes of seismic velocities in the San Jacinto Fault zone associated with the 2016 M w 5.2 Borrego Springs earthquake

We study temporal changes of seismic velocities associated with the 10 June 2016 Mw 5.2 Borrego Springs earthquake in the San Jacinto fault zone, using nine component Green's function estimates reconstructed from daily cross correlations of ambient noise. The analysed data are recorded by stations in two dense linear arrays, at Dry Wash (DW) and Jackass Flat (JF), crossing the fault surface trace ~3 km northwest and southeast of the event epicentre. The two arrays have 9 and 12 stations each with instrument spacing of 25–100 m. Relative velocity changes (δv/v) are estimated from arrival time changes in the daily correlation coda waveforms compared to a reference stack. The obtained array-average δv/v time-series exhibit changes associated with the Borrego Springs event, superposed with seasonal variations. The earthquake-related changes are characterized by a rapid coseismic velocity drop followed by a gradual recovery. This is consistently observed at both arrays using time- and frequency-domain δv/v analyses with data from different components in various frequency bands. Larger changes at lower frequencies imply that the variations are not limited to the near surface material. A decreasing coseismic velocity reduction with coda wave lapse time indicates larger coseismic structural perturbations in the fault zone and near-fault environment compared to the surrounding rock. Observed larger changes at the DW array compared to the JF array possibly reflect the northwestward rupture directivity of the Borrego Springs earthquake.

Geochemistry & Geophysics↗
DOE OSTI2014

Controllable fully spin-polarized transport in a ferromagnetically doped topological insulator junction

We investigate the energy band structure and the spin-dependent transport for a normal/ferromagnetic/normal two-dimension topological insulator (TI) junction. By diagonalizing Hamiltonian for the system, the band structure shows that the edge states on two sides are coupled resulting in a gap opening due to the transverse spatial confinement. Further, the exchange field induced by magnetic impurities can also modulate the band structure with two spin degenerate bands splitting. By using the nonequilibrium Green's function method, the dependence of spin-dependent conductance and spin-polarization on the Fermi energy, the exchange field strength and the ferromagnetic TI (FTI) length are also analyzed, respectively. Interestingly, the degenerate conductance plateaus for spin-up and -down channels are broken, and both the conductances are suppressed by magnetic impurities due to the time-reversal symmetry broken and inelastic scattering. The spin-dependent conductance shows different behaviors when the Fermi energy is tuned into different ranges. Moreover, the conductance can be fully spin polarized by tuning the Fermi energy and the exchange field strength, or by tuning the Fermi energy and the FTI length. Consequently, the junction can transform from a quantum spin Hall state to a quantum anomalous Hall state, which is very important to enable dissipationless charge current for designing perfect spin filter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Calculation of the electron structure of vacancies and their compensated states in III-VI semiconductors

The Green's functions theory and the bond-orbital model are used as a basis for calculations of the electron structure of local defects-specifically, vacancies and their compensated states in III-VI semiconductors. The energy levels in the band gap are established, and the changes induced in the electron densities in the GaS, GaSe, and InSe semiconductors by anion and cation vacancies and their compensated states are calculated. It is established that, if a vacancy is compensated by an atom of an element from the same subgroup with the same tetrahedral coordination and if the ionic radius of the compensating atom is smaller than that of the substituted atom, the local levels formed by the vacancy completely disappear. It is shown that this mechanism of compensation of vacancies provides a means not only for recovering the parameters of the crystal, but for improving the characteristics of the crystal as well.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Electrochemical Electron Transfer and Proton-Coupled Electron Transfer: Effects of Double Layer and Ionic Environment on Solvent Reorganization Energies

Electron transfer and proton coupled electron transfer (PCET) reactions at electrochemical interfaces play an essential role in a broad range of energy conversion processes. The reorganization energy, which is a measure of the free energy change associated with solute and solvent rearrangements, is a key quantity for calculating rate constants for these reactions. We present a computational method for including the effects of the double layer and ionic environment of the diffuse layer in calculations of electrochemical solvent reorganization energies. This approach incorporates an accurate electronic charge distribution of the solute within a molecular-shaped cavity in conjunction with a dielectric continuum treatment of the solvent, ions, and electrode using the integral equations formalism polarizable continuum model. The molecule-solvent boundary is treated explicitly, but the effects of the electrode-double layer and double layer-diffuse layer boundaries, as well as the effects of the ionic strength of the solvent, are included through an external Green’s function. The calculated total reorganization energies agree well with experimentally measured values for a series of electrochemical systems, and the effects of including both the double layer and ionic environment are found to be very small. This general approach was also extended to electrochemical PCET and produced total reorganization energies in close agreement with experimental values for two experimentally studied PCET systems. This research was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center, funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences.

Ghosh, Soumya↗
DOE OSTI2015

Enhanced electrocaloric effect in displacive-type organic ferroelectrics

We explore the intrinsic feature of electrocaloric effect (ECE) accompanied by ferroelectric (FE)-paraelectric (PE) transition for displacive-type organic ferroelectrics using Green's function theory. It is demonstrated that decreasing elastic constant K or increasing spin-lattice coupling λ can enhance the ECE, as well as polarization P and transition temperature T{sub C}. Indeed, one expects that the optimal operating temperature for solid-state refrigeration is around room temperature, at which the ECE achieves its maximum. As T{sub C} is tuned to ∼310 K, it presents larger ECE response and remanent polarization with lower coercive field for smaller K value, suggesting that well flexible displacive-type organic ferroelectrics are excellent candidates both for electric cooling and data storage in the design of nonvolatile FE random-access memories. Furthermore, in an electric field, it provides a bridge between a Widom line that denotes FE-PE crossover above T{sub C} and a metaelectric transition line below T{sub C} that demonstrates an FE switching behavior with an antiparallel field.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Spin relaxation in graphene nanoribbons in the presence of substrate surface roughness

In this work, spin transport in corrugated armchair graphene nanoribbons (AGNRs) is studied. We survey combined effects of spin-orbit interaction and surface roughness, employing the non-equilibrium Green's function formalism and multi-orbitals tight-binding model. Rough substrate surfaces have been statistically generated and the hopping parameters are modulated based on the bending and distance of corrugated carbon atoms. The effects of surface roughness parameters, such as roughness amplitude and correlation length, on spin transport in AGNRs are studied. The increase of surface roughness amplitude results in the coupling of σ and π bands in neighboring atoms, leading to larger spin flipping rate and therefore reduction of the spin-polarization, whereas a longer correlation length makes AGNR surface smoother and increases spin-polarization. Moreover, spin diffusion length of carriers is extracted and its dependency on the roughness parameters is investigated. In agreement with experimental data, the spin diffusion length for various substrate ranges between 2 and 340 μm. Our results indicate the importance of surface roughness on spin-transport in graphene.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Are polynuclear superhalogens without halogen atoms probable? A high-level ab initio case study on triple-bridged binuclear anions with cyanide ligands

The first theoretical exploration of superhalogen properties of polynuclear structures based on pseudohalogen ligand is reported here via a case study on eight triply-bridged [Mg{sub 2}(CN){sub 5}]{sup −} clusters. From our high-level ab initio results, all these clusters are superhalogens due to their high vertical electron detachment energies (VDE), of which the largest value is 8.67 eV at coupled-cluster single double triple (CCSD(T)) level. Although outer valence Green's function results are consistent with CCSD(T) in most cases, it overestimates the VDEs of three anions dramatically by more than 1 eV. Therefore, the combined usage of several theoretical methods is important for the accuracy of purely theoretical prediction of superhalogen properties of new structures. Spatial distribution of the extra electron of high-VDE anions here indicates two features: remarkable aggregation on bridging CN units and non-negligible distribution on every CN unit. These two features lower the potential and kinetic energies of the extra electron respectively and thus lead to high VDE. Besides superhalogen properties, the structures, relative stabilities and thermodynamic stabilities with respect to detachment of CN{sup −1} were also investigated for these anions. The collection of these results indicates that polynuclear structures based on pseudohalogen ligand are promising candidates for new superhalogens with enhanced properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Spin–spin correlation length in a two-dimensional frustrated magnet and its relation to doping

In a spherically symmetric self-consistent approach (SSSA), the spin-1/2 J{sub 1}–J{sub 2} Heisenberg model on a two-dimensional square lattice is considered for two-time retarded spin–spin Green’s functions. The spin excitation spectrum, ω(q), and spin gaps at symmetric points are obtained for the entire J{sub 1}–J{sub 2} diagram, i.e., for any ϕ, J{sub 1} = cosϕ, and J{sub 2} = sinϕ. The structure factor c{sub q} and the correlation length ξ at finite temperature are calculated in the entire range of parameters. A radical difference in the behavior of the system in the upper, frustrated (0 ⩽ ϕ ⩽ π), and the lower, nonfrustrated (π ⩽ ϕ ⩽ 2π), regions of the diagram is demonstrated. In the latter region, there is a first-order phase transition that is unique on the phase diagram. For a weakly frustrated antiferromagnet (J{sub 1} > J{sub 2} > 0), the results obtained are compared with the experimental dependence of ξ on temperature and doping level. A correspondence rule is proposed between frustration in a spin model and the doping of an antiferromagnet with holes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

First principles study on the electronic transport properties of C{sub 60} and B{sub 80} molecular bridges

The electronic transport properties of molecular bridges constructed by C{sub 60} and B{sub 80} molecules which have the same symmetry are investigated by first principles calculations combined with a non-equilibrium Green's function technique. It is found that, like C{sub 60}, monomer B{sub 80} is a good conductor arising from the charge transfer from the leads to the molecule, while the dimer (B{sub 80}){sub 2} and (C{sub 60}){sub 2} are both insulators due to the potential barrier formed at the molecule-molecule interface. Our further study shows that, although both the homogeneous dimer (B{sub 80}){sub 2} and (C{sub 60}){sub 2} display poor conductivity, the heterogeneous dimer B{sub 80}C{sub 60} shows a very high conductance as a result from the decreased HOMO-LUMO gap and the excess charge redistribution. Finally, we find that the conductivity of both (B{sub 80}){sub 2} and (C{sub 60}){sub 2} can be significantly improved by electron doping, for example, by doping C in (B{sub 80}){sub 2} and doping N in (C{sub 60}){sub 2}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Fission matrix capability for MCNP, Part I - Theory

The theory underlying the fission matrix method is derived using a rigorous Green's function approach. The method is then used to investigate fundamental properties of the transport equation for a continuous-energy physics treatment. We provide evidence that an infinite set of discrete, real eigenvalues and eigenfunctions exist for the continuous-energy problem, and that the eigenvalue spectrum converges smoothly as the spatial mesh for the fission matrix is refined. We also derive equations for the adjoint solution. We show that if the mesh is sufficiently refined so that both forward and adjoint solutions are valid, then the adjoint fission matrix is identical to the transpose of the forward matrix. While the energy-dependent transport equation is strictly bi-orthogonal, we provide surprising results that the forward modes are very nearly self-adjoint for a variety of continuous-energy problems. A companion paper (Part II - Applications) describes the initial experience and results from implementing this fission matrix capability into the MCNP Monte Carlo code. (authors)

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

On the channel width-dependence of the thermal conductivity in ultra-narrow graphene nanoribbons

The thermal conductivity of low-dimensional materials and graphene nanoribbons, in particular, is limited by the strength of line-edge-roughness scattering. One way to characterize the roughness strength is the dependency of the thermal conductivity on the channel's width in the form W{sup β}. Although in the case of electronic transport, this dependency is very well studied, resulting in W{sup 6} for nanowires and quantum wells and W{sup 4} for nanoribbons, in the case of phonon transport it is not yet clear what this dependence is. In this work, using lattice dynamics and Non-Equilibrium Green's Function simulations, we examine the width dependence of the thermal conductivity of ultra-narrow graphene nanoribbons under the influence of line edge-roughness. We show that the exponent β is in fact not a single well-defined number, but it is different for different parts of the phonon spectrum depending on whether phonon transport is ballistic, diffusive, or localized. The exponent β takes values β < 1 for semi-ballistic phonon transport, values β ≫ 1 for sub-diffusive or localized phonons, and β = 1 only in the case where the transport is diffusive. The overall W{sup β} dependence of the thermal conductivity is determined by the width-dependence of the dominant phonon modes (usually the acoustic ones). We show that due to the long phonon mean-free-paths, the width-dependence of thermal conductivity becomes a channel length dependent property, because the channel length determines whether transport is ballistic, diffusive, or localized.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

SU-E-J-161: Inverse Problems for Optical Parameters in Laser Induced Thermal Therapy

Purpose: Magnetic resonance-guided laser-induced thermal therapy (MRgLITT) is investigated as a neurosurgical intervention for oncological applications throughout the body by active post market studies. Real-time MR temperature imaging is used to monitor ablative thermal delivery in the clinic. Additionally, brain MRgLITT could improve through effective planning for laser fiber's placement. Mathematical bioheat models have been extensively investigated but require reliable patient specific physical parameter data, e.g. optical parameters. This abstract applies an inverse problem algorithm to characterize optical parameter data obtained from previous MRgLITT interventions. Methods: The implemented inverse problem has three primary components: a parameter-space search algorithm, a physics model, and training data. First, the parameter-space search algorithm uses a gradient-based quasi-Newton method to optimize the effective optical attenuation coefficient, μ-eff. A parameter reduction reduces the amount of optical parameter-space the algorithm must search. Second, the physics model is a simplified bioheat model for homogeneous tissue where closed-form Green's functions represent the exact solution. Third, the training data was temperature imaging data from 23 MRgLITT oncological brain ablations (980 nm wavelength) from seven different patients. Results: To three significant figures, the descriptive statistics for μ-eff were 1470 m{sup −1} mean, 1360 m{sup −1} median, 369 m{sup −1} standard deviation, 933 m{sup −1} minimum and 2260 m{sup −1} maximum. The standard deviation normalized by the mean was 25.0%. The inverse problem took <30 minutes to optimize all 23 datasets. Conclusion: As expected, the inferred average is biased by underlying physics model. However, the standard deviation normalized by the mean is smaller than literature values and indicates an increased precision in the characterization of the optical parameters needed to plan MRgLITT procedures. This investigation demonstrates the potential for the optimization and validation of more sophisticated bioheat models that incorporate the uncertainty of the data into the predictions, e.g. stochastic finite element methods.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2014

Enhanced spin figure of merit in an Aharonov-Bohm ring with a double quantum dot

We theoretically investigate the thermoelectric effects in an Aharonov-Bohm ring with a serially coupled double quantum dot embedded in one arm. An external magnetic field is perpendicularly applied to the two dots. Using the nonequilibrium Green's function method in the linear-response regime, we calculate the charge and spin figures of merit. When the energy levels of the two quantum dots are equal and the system is connected to two normal leads, a large spin figure of merit (Z{sub s}T ≈ 4.5) accompanying with a small charge figure of merit (Z{sub c}T ≈ 0) can be generated due to the remarkable bipolar effect. Further, when the system is connected to two ferromagnetic leads, the spin figure of merit can reach even a higher value about 9. Afterwards, we find that Z{sub s}T is enhanced while Z{sub c}T is reduced in the coaction of the Aharonov-Bohm flux and Rashba spin-orbit coupling. It is argued that the bipolar effect is positive (negative) to spin (charge) figure of merit in the presence of level detuning of the two quantum dots and intradot Coulomb interactions, respectively. Also, we propose a possible experiment to verify our results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Logarithmic divergences in the k-inflationary power spectra computed through the uniform approximation

We investigate a calculation method for solving the Mukhanov-Sasaki equation in slow-roll k-inflation based on the uniform approximation (UA) in conjunction with an expansion scheme for slow-roll parameters with respect to the number of e-folds about the so-called turning point. Earlier works on this method have so far gained some promising results derived from the approximating expressions for the power spectra among others, up to second order with respect to the Hubble and sound flow parameters, when compared to other semi-analytical approaches (e.g., Green's function and WKB methods). However, a closer inspection is suggestive that there is a problem when higher-order parts of the power spectra are considered; residual logarithmic divergences may come out that can render the prediction physically inconsistent. Looking at this possibility, we map out up to what order with respect to the mentioned parameters several physical quantities can be calculated before hitting a logarithmically divergent result. It turns out that the power spectra are limited up to second order, the tensor-to-scalar ratio up to third order, and the spectral indices and running converge to all orders. This indicates that the expansion scheme is incompatible with the working equations derived from UA for the power spectra but compatible with that of the spectral indices. For those quantities that involve logarithmically divergent terms in the higher-order parts, existing results in the literature for the convergent lower-order parts calculated in the equivalent fashion should be viewed with some caution; they do not rest on solid mathematical ground.

79 ASTRONOMY AND ASTROPHYSICS↗