Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Embedded”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework

We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding quantum and molecular mechanical (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential functionality into FHI-aims to describe cations at the QM/MM boundary through effective core potentials and therewith prevent spurious overpolarization of the electronic density. Based on numeric atomic orbital basis sets, FHI-aims offers particularly efficient access to exact exchange and second order perturbation theory, rendering the established QM/MM setup an ideal tool for hybrid and double-hybrid level density functional theory calculations of solid systems. We illustrate this capability by calculating the reduction potential of Fe in the Fe-substituted ZSM-5 zeolitic framework and the reaction energy profile for (photo-)catalytic water oxidation at TiO{sub 2}(110)

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Communication: Embedded fragment stochastic density functional theory

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the scaling and the simplicity of the stochastic DFT but cures the slow convergence that occurs when weakly coupled subsystems are treated. It overcomes the spurious charge fluctuations that impair the applications of the original stochastic DFT approach. We demonstrate the new approach on a fullerene dimer and on clusters of water molecules and show that the density of states and the total energy can be accurately described with a relatively small number of stochastic orbitals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Enhanced memory effect with embedded graphene nanoplatelets in ZnO charge trapping layer

A charge trapping memory with graphene nanoplatelets embedded in atomic layer deposited ZnO (GNIZ) is demonstrated. The memory shows a large threshold voltage V{sub t} shift (4 V) at low operating voltage (6/−6 V), good retention (>10 yr), and good endurance characteristic (>10{sup 4} cycles). This memory performance is compared to control devices with graphene nanoplatelets (or ZnO) and a thicker tunnel oxide. These structures showed a reduced V{sub t} shift and retention characteristic. The GNIZ structure allows for scaling down the tunnel oxide thickness along with improving the memory window and retention of data. The larger V{sub t} shift indicates that the ZnO adds available trap states and enhances the emission and retention of charges. The charge emission mechanism in the memory structures with graphene nanoplatelets at an electric field E ≥ 5.57 MV/cm is found to be based on Fowler-Nordheim tunneling. The fabrication of this memory device is compatible with current semiconductor processing, therefore, has great potential in low-cost nano-memory applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Charge transport and memristive properties of graphene quantum dots embedded in poly(3-hexylthiophene) matrix

We show that graphene quantum dots (GQD) embedded in a semiconducting poly(3-hexylthiophene) polymeric matrix act as charge trapping nanomaterials. In plane current-voltage (I-V) measurements of thin films realized from this nanocomposite deposited on gold interdigitated electrodes revealed that the GQD enhanced dramatically the hole transport. I-V characteristics exhibited a strong nonlinear behavior and a pinched hysteresis loop, a signature of a memristive response. The transport properties of this nanocomposite were explained in terms of a trap controlled space charge limited current mechanism.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Plasmonic modification of electron-longitudinal-optical phonon coupling in Ag-nanoparticle embedded InGaN/GaN quantum wells

Surface plasmon enhanced GaN and InGaN quantum wells (QWs) show promise for use as room-temperature light emitters. The effectiveness of the plasmon enhancement, however, is limited by the strong electron/hole and longitudinal optical phonon coupling found in the III-V nitrides. The electron-phonon coupling within semiconductor QWs has been modified using silver nanoparticles embedded within the QWs. Direct evidence is provided for this change via confocal Raman spectroscopy of the samples. This evidence is augmented by Angle-dependent photoluminescence experiments which show the alteration of the electron-phonon coupling strength through measurement of the emitted phonon replicas. Together these demonstrate a direct modification of carrier-phonon interactions within the system, opening up the possibility of controlling the coupling strength to produce high-efficiency room-temperature light emitters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Development of graphene nanoplatelet embedded polymer microcantilever for vapour phase explosive detection applications

In this work, a graphene based strain sensor has been reported for explosive vapour detection applications by exploiting the piezoresistive property of graphene. Instead of silicon based cantilevers, a low cost polymeric micro-cantilever platform has been used to fabricate this strain sensor by embedding the graphene nanoplatelet layer inside the beam. The fabricated devices were characterized for their mechanical and electromechanical behaviour. This device shows a very high gauge factor which is around ~144. Also the resonant frequency of these cantilevers is high enough such that the measurements are not affected by environmental noise. These devices have been used in this work for reliable detection of explosive vapours such as 2,4,6-Trinitrotoluene down to parts-per-billion concentrations in ambient conditions.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Saddle-like deformation in a dielectric elastomer actuator embedded with liquid-phase gallium-indium electrodes

We introduce a dielectric elastomer actuator (DEA) composed of liquid-phase Gallium-Indium (GaIn) alloy electrodes embedded between layers of poly(dimethylsiloxane) (PDMS) and examine its mechanics using a specialized elastic shell theory. Residual stresses in the dielectric and sealing layers of PDMS cause the DEA to deform into a saddle-like geometry (Gaussian curvature K<0). Applying voltage Φ to the liquid metal electrodes induces electrostatic pressure (Maxwell stress) on the dielectric and relieves some of the residual stress. This reduces the longitudinal bending curvature and corresponding angle of deflection ϑ. Treating the elastomer as an incompressible, isotropic, NeoHookean solid, we develop a theory based on the principle of minimum potential energy to predict the principal curvatures as a function of Φ. Based on this theory, we predict a dependency of ϑ on Φ that is in strong agreement with experimental measurements performed on a GaIn-PDMS composite. By accurately modeling electromechanical coupling in a soft-matter DEA, this theory can inform improvements in design and fabrication.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Spatial localization of resistive drift wave structure in tokamak edge plasmas with an embedded magnetic island

Resistive drift wave instability is investigated numerically in tokamak edge plasma confined by sheared slab magnetic field geometry with an embedded magnetic island. The focus is on the structural characteristics of eigenmode inside the island, where the density profile tends to be flattened. A transition of the dominant eigenmode occurs around a critical island width w{sub c}. For thin islands with a width below w{sub c}, two global long wavelength eigenmodes with approximately the same growth rate but different eigenfrequency are excited, which are stabilized by the magnetic island through two-dimensional mode coupling in both x and y (corresponding to radial and poloidal in tokamak) directions. On the other hand, a short wavelength eigenmode, which is destabilized by thick islands with a width above w{sub c}, dominates the edge fluctuation, showing a prominent structural localization in the region between the X-point and the O-point of the magnetic island. The main destabilization mechanism is identified as the mode coupling in the y direction, which is similar to the so-called toroidal coupling in tokamak plasmas. These three eigenmodes may coexist in the drift wave fluctuation for the island with a width around w{sub c}. It is demonstrated that the structural localization results mainly from the quasilinear flattening of density profile inside the magnetic island.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Sol-gel silica films embedding NIR- emitting Yb-quinolinolate complexes

Sol-gel silica thin films embedding an ytterbium quinolinolato complex (YbClQ{sub 4}) have been obtained using different alkoxides. Homogeneous, crack- and defect-free thin films of optical quality have been successfully deposited on glass substrate by dip-coating. The silica thin films have been characterized by time-resolved photoluminescence. The luminescence properties of the YbClQ{sub 4} are preserved in silica films prepared through an optimized sol-gel approach. The excited state lifetime of the lanthanide is comparable to those observed in bulk and longer than the corresponding ones in solution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Size-tunable strain engineering in Ge nanocrystals embedded within SiO{sub 2} and Si{sub 3}N{sub 4}

We report a unique ability to control the sign and size of the stress within Ge nanocrystals or nanodots fabricated using a complementary metal-oxide-semiconductor-compatible process within SiO{sub 2} and Si{sub 3}N{sub 4} layers. Very large (as much as 4.5%), size-dependent compressive and tensile strains can be generated depending on whether the dot is embedded within either a Si{sub 3}N{sub 4} or a SiO{sub 2} layer. Raman measurements reveal significant anharmonicity for smaller Ge dots and possible distortions of the diamond cubic lattice as evidenced by the measured Grünesien parameters and confirmed by their transmission electron diffraction patterns. Two completely different mechanisms are proposed to explain the formation of the tensile and compressive strain states, respectively.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Invited Article: SUBGLACIOR: An optical analyzer embedded in an Antarctic ice probe for exploring the past climate

This article describes the advances made in the development of a specific optical spectrometer based on the Optical Feedback-Cavity Enhanced Absorption Spectroscopy technique for exploring past climate by probing the original composition of the atmosphere stored in the ice sheet of a glacier. Based on significant technological progresses and unconventional approaches, SUBGLACIOR will be a revolutionary tool for ice-core research: the optical spectrometer, directly embedded in the drilling probe, will provide in situ real-time measurements of deuterium isotopic variations (δ{sup 2}H ) and CH{sub 4} concentrations down to 3500 m of ice depth within a single Antarctic season. The instrument will provide simultaneous and real-time vertical profiles of these two key climate signatures in order to evaluate if a target site can offer ice cores as old as 1.5 million years by providing direct insight into past temperatures and climate cycles. The spectrometer has a noise equivalent absorption coefficient of 2.8 × 10{sup −10} cm{sup −1} Hz{sup −1/2}, corresponding to a detection limit of 0.2 ppbv for CH{sub 4} and a precision of 0.2‰ on the δ{sup 2}H of H{sub 2}O within 1 min acquisition time.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Polarization characterization of PZT disks and of embedded PZT plates by thermal wave methods

In this work, the thermal wave method was applied to characterize PZT disks and embedded PZT plates with regard to the polarization magnitude and spatial homogeneity. The samples were exposed to periodic heating by means of a laser beam and the pyroelectric response was determined. Thermal relaxation times (single time constants or distributions of time constants) describe the heat losses of the PZT samples to the environment. The resulting pyroelectric current spectrum was fitted to the superposition of thermal relaxation processes. The pyroelectric coefficient gives insight in the polarization distribution. For PZT disks, the polarization distribution in the surface region showed a characteristic decrease towards the electrodes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Local electric dipole moments for periodic systems via density functional theory embedding

We describe a novel approach for the calculation of local electric dipole moments for periodic systems. Since the position operator is ill-defined in periodic systems, maximally localized Wannier functions based on the Berry-phase approach are usually employed for the evaluation of local contributions to the total electric dipole moment of the system. We propose an alternative approach: within a subsystem-density functional theory based embedding scheme, subset electric dipole moments are derived without any additional localization procedure, both for hybrid and non-hybrid exchange–correlation functionals. This opens the way to a computationally efficient evaluation of local electric dipole moments in (molecular) periodic systems as well as their rigorous splitting into atomic electric dipole moments. As examples, Infrared spectra of liquid ethylene carbonate and dimethyl carbonate are presented, which are commonly employed as solvents in Lithium ion batteries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Morphology and aspect ratio of bismuth nanoparticles embedded in a zinc matrix

Nanoscale Bi particles embedded in a Zn matrix were obtained by casting and melt-spinning, resulting in quenching rate-dependent sizes and shapes. With decreasing Bi particle size, an increasing aspect ratio was observed. Due to high resolution transmission electron microscopy performed for different orientations of the nanoparticles and the matrix, the three-dimensional shape and the respective crystallographic orientations of the Bi nanoparticles as well as the orientation relationship with the matrix have been evaluated. It is suggested that the size-dependence of the nanoparticle morphologies has a strong impact on their thermal stabilities thus affecting the size dependence of the melting temperature.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Relativistic corrections for screening effects on the energies of hydrogen-like atoms embedded in plasmas

The influence of relativistic and plasma screening effects on energies of hydrogen-like atoms embedded in plasmas has been studied. The Dirac equation with a more general exponential cosine screened potential has been solved numerically and perturbatively, by employing the direct perturbation theory. Properties of spectra corresponding to bound states and to different sets of the potential parameters have been studied both in nonrelativistic and relativistic approximations. Binding energies, fine-structure splittings, and relativistic energy shifts have been determined as functions of parameters of the potential. The results have been compared with the ones known from the literature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Nanoscale strain distributions in embedded SiGe semiconductor devices revealed by precession electron diffraction and dual lens dark field electron holography

The detailed strain distributions produced by embedded SiGe stressor structures are measured at high spatial resolution with high precision, with dual lens dark field electron holography and precession electron diffraction. Shear strain and lattice rotation within the crystalline lattice are observed at the boundaries between the SiGe and Si regions. The experimental results are compared to micromechanical modeling simulations to understand the mechanisms of elastic relaxation on all the modes of deformation at a sub-micron length scale.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Quasi-unipolar pentacene films embedded with fullerene for non-volatile organic transistor memories

Quasi-unipolar non-volatile organic transistor memory (NOTM) can combine the best characteristics of conventional unipolar and ambipolar NOTMs and, as a result, exhibit improved device performance. Unipolar NOTMs typically exhibit a large signal ratio between the programmed and erased current signals but also require a large voltage to program and erase the memory cells. Meanwhile, an ambipolar NOTM can be programmed and erased at lower voltages, but the resulting signal ratio is small. By embedding a discontinuous n-type fullerene layer within a p-type pentacene film, quasi-unipolar NOTMs are fabricated, of which the signal storage utilizes both electrons and holes while the electrical signal relies on only hole conduction. These devices exhibit superior memory performance relative to both pristine unipolar pentacene devices and ambipolar fullerene/pentacene bilayer devices. The quasi-unipolar NOTM exhibited a larger signal ratio between the programmed and erased states while also reducing the voltage required to program and erase a memory cell. This simple approach should be readily applicable for various combinations of advanced organic semiconductors that have been recently developed and thereby should make a significant impact on organic memory research.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

The effect of varying Co layer thickness on the time-temperature characteristics of Co/Sb semimetal embedded magnetic nanoparticles

We report the effect of varying cobalt thickness on the temperature-dependent time decay of the electrical resistance of Co/Sb multilayer samples. We find that for a given temperature, a five fold change in the Co thickness produces a 100 fold change in the characteristic decay time of the resistance. We find that the characteristic decay time, as a function of temperature, follows an Arrhenius law. During deposition, the Co evolves single domain magnetic nanoparticles, on the Sb, in either a Volmer-Weber or Stranski-Krastanov growth mode. This metastable state is then encased in 2.5 nm of Sb producing an embedded nanoparticle system. Scanning tunneling microscopy measurements taken before sample aging (annealing at a given temperature for enough time to complete the resistance decay) and after aging show that these nanoparticles undergo morphological transformations during aging. These transformations lead to well defined time dependent decays in both the magnetization and the electrical resistance, making this material an excellent candidate for an electronic time-temperature sensor.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗