Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “bulk density”

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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Ab-initio vibrational dynamics study of silver nanoclusters

The size dependent structural, electronic and vibrational properties of silver metal clusters along with its bulk counterparts have been studied using the first principles calculations within density functional theory. The size effect was studied by calculating a series of clusters discussed in terms of the increase in band gap when going from the bulk to cluster. The phonon calculations show that the clusters with smaller size are dynamically stable. Our findings will give some reference to the insight understanding of the electronic and vibrational properties of size orientation dependent Ag metal cluster.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2013

Ab-initio study of structural, mechanical and electronic properties of functionalized carbon nanotubes

We present exemplary results of extensive studies of structural, mechanical and electronic properties of covalent functionalization of carbon nanotubes (CNTs). We report new results for metallic (9,0), and semiconducting (10,0) single-wall carbon nanotubes (CNT) functionalized with -COOH, -OH, and both groups with concentration up to 12.5%. Our studies are performed in the framework of the density functional theory (DFT). We discuss here the stability, local and global changes in structure, elastic moduli (Young's, Shear, and Bulk), electronic structure and resulting band gaps, as a function of the density of the adsorbed molecules.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Dyakonov-perel electron spin relaxation in a highly degenerate wurtzite semiconductor

The doping density dependence of the electron spin lifetime in n-type bulk GaN is investigated up to the highly degenerate regime by time-resolved Kerr-rotation spectroscopy. We find a non-monotonic doping density dependence with maximum spin lifetimes at the onset of degeneracy. The reduction of spin lifetimes in the degenerate regime shows a weak τ{sub s}∝n{sub D}{sup −2/3} density dependence, in full agreement with Dyakonov-Perel theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1984

Observations of plasma bulk parameters and the energy balance of the solar wind between 1 and 10 AU

The solar wind bulk velocity, the product of the mass flux and the square of the heliocentric distance, and the product of the density and the square of the heliocentric distance, are all found not to vary with heliocentric distance in spacecraft observations of the radial evolutions of several solar wind bulk parameters in the 1-10 AU range. Density's anticorrelation with velocity vanishes at greater distances from the sun than 1 AU, while solar wind bulk velocity and thermal speed are correlated over the entire 1-10 AU range. Thermal process heating, bulk kinetic energy conversion to thermal energy, and electron heat conduction, are considered as mechanisms accounting for the radial variation of the solar wind proton temperature over 1-10 AU. It is found that the addition of a heat flux due to heat conduction is a persuasive alternative.

Gazis, P. R.↗
DOE OSTI2012

Structure of AgI-doped Ge-In-S glasses: Experiment, reverse Monte Carlo modelling, and density functional calculations

We report an investigation of the structure and vibrational modes of Ge-In-S-AgI bulk glasses using X-ray diffraction, EXAFS spectroscopy, Reverse Monte-Carlo (RMC) modelling, Raman spectroscopy, and density functional theoretical (DFT) calculations. The combination of these techniques made it possible to elucidate the short- and medium-range structural order of these glasses. Data interpretation revealed that the AgI-free glass structure is composed of a network where GeS{sub 4/2} tetrahedra are linked with trigonal InS{sub 3/2} units; S{sub 3/2}Ge-GeS{sub 3/2} ethane-like species linked with InS{sub 4/2}{sup -} tetrahedra form sub-structures which are dispersed in the network structure. The addition of AgI into the Ge-In-S glassy matrix causes appreciable structural changes, enriching the Indium species with Iodine terminal atoms. The existence of trigonal species InS{sub 2/2}I and tetrahedral units InS{sub 3/2}I{sup -} and InS{sub 2/2}I{sub 2}{sup -} is compatible with the EXAFS and RMC analysis. Their vibrational properties (harmonic frequencies and Raman activities) calculated by DFT are in very good agreement with the experimental values determined by Raman spectroscopy. - Graphical abstract: Experiment (XRD, EXAFS, RMC, Raman scattering) and density functional calculations are employed to study the structure of AgI-doped Ge-In-S glasses. The role of mixed structural units as illustrated in the figure is elucidated. Highlights: Black-Right-Pointing-Pointer Doping Ge-In-S glasses with AgI causes significant changes in glass structure. Black-Right-Pointing-Pointer Experiment and DFT are combined to elucidate short- and medium-range structural order. Black-Right-Pointing-Pointer Indium atoms form both (InS{sub 4/2}){sup -} tetrahedra and InS{sub 3/2} planar triangles. Black-Right-Pointing-Pointer (InS{sub 4/2}){sup -} tetrahedra bond to (S{sub 3/2}Ge-GeS{sub 3/2}){sup 2+} ethane-like units forming neutral sub-structures. Black-Right-Pointing-Pointer Mixed chalcohalide species (InS{sub 3/2}I){sup -} offer vulnerable sites for the uptake of Ag{sup +}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Nonlinear nanoelectrodynamics of a Weyl metal

Chiral Weyl fermions with linear energy-momentum dispersion in the bulk accompanied by Fermi-arc states on the surfaces prompt a host of enticing optical effects. While new Weyl semimetal materials keep emerging, the available optical probes are limited. In particular, isolating bulk and surface electrodynamics in Weyl conductors remains a challenge. We devised an approach to the problem based on near-field photocurrent imaging at the nanoscale and applied this technique to a prototypical Weyl semimetal TaIrTe 4 . As a first step, we visualized nano-photocurrent patterns in real space and demonstrated their connection to bulk nonlinear conductivity tensors through extensive modeling augmented with density functional theory calculations. Notably, our nanoscale probe gives access to not only the in-plane but also the out-of-plane electric fields so that it is feasible to interrogate all allowed nonlinear tensors including those that remained dormant in conventional far-field optics. Surface- and bulk-related nonlinear contributions are distinguished through their “symmetry fingerprints” in the photocurrent maps. Robust photocurrents also appear at mirror-symmetry breaking edges of TaIrTe 4 single crystals that we assign to nonlinear conductivity tensors forbidden in the bulk. Here, nano-photocurrent spectroscopy at the boundary reveals a strong resonance structure absent in the interior of the sample, providing evidence for elusive surface states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Selective heteroepitaxy on deeply grooved substrate: A route to low cost semipolar GaN platforms of bulk quality

Semipolar GaN crystal stripes larger than 100 μm with dislocation densities below 5 × 10{sup 6} cm{sup −2} are achieved using a low cost fabrication process. An original sapphire patterning procedure is proposed, enabling selective growth of semipolar oriented GaN stripes while confining the defects to specific areas. Radiative and non-radiative crystalline defects are investigated by cathodoluminescence and can be correlated to the development of crystal microstructure during the growth process. A dislocation reduction mechanism, supported by transmission electron microscopy, is proposed. This method represents a step forward toward low-cost quasi-bulk semipolar GaN epitaxial platforms with an excellent structural quality which will allow for even more efficient III-nitride based devices.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Investigating the electronic properties of Al{sub 2}O{sub 3}/Cu(In,Ga)Se{sub 2} interface

Atomic layer deposited (ALD) Al{sub 2}O{sub 3} films on Cu(In,Ga)Se{sub 2} (CIGS) surfaces have been demonstrated to exhibit excellent surface passivation properties, which is advantageous in reducing recombination losses at the rear metal contact of CIGS thin-film solar cells. Here, we report, for the first time, experimentally extracted electronic parameters, i.e. fixed charge density (Q{sub f}) and interface-trap charge density (D{sub it}), for as-deposited (AD) and post-deposition annealed (PDA) ALD Al{sub 2}O{sub 3} films on CIGS surfaces using capacitance–voltage (C-V) and conductance-frequency (G-f) measurements. These results indicate that the AD films exhibit positive fixed charges Q{sub f} (approximately 10{sup 12} cm{sup −2}), whereas the PDA films exhibit a very high density of negative fixed charges Q{sub f} (approximately 10{sup 13} cm{sup −2}). The extracted D{sub it} values, which reflect the extent of chemical passivation, were found to be in a similar range of order (approximately 10{sup 12} cm{sup −2} eV{sup −1}) for both AD and PDA samples. The high density of negative Q{sub f} in the bulk of the PDA Al{sub 2}O{sub 3} film exerts a strong Coulomb repulsive force on the underlying CIGS minority carriers (n{sub s}), preventing them to recombine at the CIGS/Al{sub 2}O{sub 3} interface. Using experimentally extracted Q{sub f} and D{sub it} values, SCAPS simulation results showed that the surface concentration of minority carriers (n{sub s}) in the PDA films was approximately eight-orders of magnitude lower than in the AD films. The electrical characterization and estimations presented in this letter construct a comprehensive picture of the interfacial physics involved at the Al{sub 2}O{sub 3}/CIGS interface.

36 MATERIALS SCIENCE↗
DOE OSTI2014

A dynamic Monte Carlo study of anomalous current voltage behaviour in organic solar cells

We present a dynamic Monte Carlo (DMC) study of s-shaped current-voltage (I-V) behaviour in organic solar cells. This anomalous behaviour causes a substantial decrease in fill factor and thus power conversion efficiency. We show that this s-shaped behaviour is induced by charge traps that are located at the electrode interface rather than in the bulk of the active layer, and that the anomaly becomes more pronounced with increasing trap depth or density. Furthermore, the s-shape anomaly is correlated with interface recombination, but not bulk recombination, thus highlighting the importance of controlling the electrode interface. While thermal annealing is known to remove the s-shape anomaly, the reason has been not clear, since these treatments induce multiple simultaneous changes to the organic solar cell structure. The DMC modelling indicates that it is the removal of aluminium clusters at the electrode, which act as charge traps, that removes the anomalous I-V behaviour. Finally, this work shows that the s-shape becomes less pronounced with increasing electron-hole recombination rate; suggesting that efficient organic photovoltaic material systems are more susceptible to these electrode interface effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Two-Yukawa fluid at a hard wall: Field theory treatment

We apply a field-theoretical approach to study the structure and thermodynamics of a two-Yukawa fluid confined by a hard wall. We derive mean field equations allowing for numerical evaluation of the density profile which is compared to analytical estimations. Beyond the mean field approximation, analytical expressions for the free energy, the pressure, and the correlation function are derived. Subsequently, contributions to the density profile and the adsorption coefficient due to Gaussian fluctuations are found. Both the mean field and the fluctuation terms of the density profile are shown to satisfy the contact theorem. We further use the contact theorem to improve the Gaussian approximation for the density profile based on a better approximation for the bulk pressure. The results obtained are compared to computer simulation data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1982

The NASA Space Environment Simulation Laboratory

The NASA Space Environment Simulation Laboratory (SESL) features a chamber for studying specific space plasma physics phenomena. The test chamber, an upright domed cylinder having a 17 m diam and a 27 m height for an inner working volume, is lined with magnetic field generator coils. The chamber pressure is nominally 1/1,000,000th torr. Equipment positioning is carried out by remote control from outside guided by a closed circuit television system. Plasma is generated in the chamber by means of a 30 cm Kaufman thruster which produces ion densities of 100,000-1,000,000/cu cm. The ion bulk flow energy is in the range of 20-50 eV and a charge exchange with the ambient gas produces a cold isotropic ion component. Langmuir probes provide measurements of the electron temperature and density, and the composition and pressure are monitored by mass spectrometry and ion gages. Experiments have been performed on electron beam-plasma interactions, VLF antenna impedance measurements, and high voltage plasma sheaths which may be encountered by spacecraft.

Jost, R. J.↗
DOE OSTI2015

Intriguing structures and magic sizes of heavy noble metal nanoclusters around size 55 governed by relativistic effect and covalent bonding

Nanoclusters usually display exotic physical and chemical properties due to their intriguing geometric structures in contrast to their bulk counterparts. By means of first-principles calculations within density functional theory, we find that heavy noble metal Pt{sub N} nanoclusters around the size N = 55 begin to prefer an open configuration, rather than previously reported close-packed icosahedron or core-shell structures. Particularly, for Pt{sub N}, the widely supposed icosahedronal magic cluster is changed to a three-atomic-layered structure with D{sub 6h} symmetry, which can be well addressed by our recently established generalized Wulff construction principle (GWCP). However, the magic number of Pt{sub N} clusters around 55 is shifted to a new odd number of 57. The high symmetric three-layered Pt{sub 57} motif is mainly stabilized by the enhanced covalent bonding contributed by both spin-orbital coupling effect and the open d orbital (5d{sup 9}6s{sup 1}) of Pt, which result in a delicate balance between the enhanced Pt–Pt covalent bonding of the interlayers and negligible d dangling bonds on the cluster edges. These findings about Pt{sub N} clusters are also applicable to Ir{sub N} clusters, but qualitatively different from their earlier neighboring element Os and their later neighboring element Au. The magic numbers for Os and Au are even, being 56 and 58, respectively. The findings of the new odd magic number 57 are the important supplementary of the recently established GWCP.

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

Exceptional gettering response of epitaxially grown kerfless silicon

The bulk minority-carrier lifetime in p- and n-type kerfless epitaxial (epi) crystalline silicon wafers is shown to increase >500× during phosphorus gettering. We employ kinetic defect simulations and microstructural characterization techniques to elucidate the root cause of this exceptional gettering response. Simulations and deep-level transient spectroscopy (DLTS) indicate that a high concentration of point defects (likely Pt) is “locked in” during fast (60 °C/min) cooling during epi wafer growth. The fine dispersion of moderately fast-diffusing recombination-active point defects limits as-grown lifetime, but can also be removed during gettering, confirmed by DLTS measurements. Synchrotron-based X-ray fluorescence microscopy indicates metal agglomerates at structural defects, yet the structural defect density is sufficiently low to enable high lifetimes. Consequently, after phosphorus diffusion gettering, epi silicon exhibits a higher lifetime than materials with similar bulk impurity contents but higher densities of structural defects, including multicrystalline ingot and ribbon silicon materials. Device simulations suggest a solar-cell efficiency potential of this material >23%.

DLTS↗
DOE OSTI2021

Ground State Properties of the Wide Band Gap Semiconductor Beryllium Sulfide (BeS)

We report the results from self-consistent calculations of electronic, transport, and bulk properties of beryllium sulfide (BeS) in the zinc-blende phase, and employed an ab-initio local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO). We obtained the ground state properties of zb-BeS with the Bagayoko, Zhao, and Williams (BZW) computational method, as enhanced by Ekuma and Franklin (BZW-EF). Our findings include the electronic energy bands, the total (DOS) and partial (pDOS) densities of states, electron and hole effective masses, the equilibrium lattice constant, and the bulk modulus. The calculated band structure clearly shows that zb-BeS has an indirect energy band gap of 5.436 eV, from Γ to a point between Γ and X, for an experimental lattice constant of 4.863 Å. This is in excellent agreement with the experiment, unlike the findings of more than 15 previous density functional theory (DFT) calculations that did not perform the generalized minimization of the energy functional, required by the second DFT theorem, which is inherent to the implementation of our BZW-EF method.

36 MATERIALS SCIENCE↗
NASA NTRS1987

TEM investigation of beta-SiC grown epitaxially on Si substrate by CVD

A transmission electron microscopy study is being conducted on the microstructure of beta-SiC films grown epitaxially on 001-plane silicon by chemical vapor deposition. Observations have been made in plain view and in cross-section. A high density of stacking faults has been found in the bulk of the epilayer which are bounded by partials of the Shockley type with Burgers vectors 1/6 211-line. Cross-sectional high resolution electron microscopy of the interface has shown it to be semicoherent with misfit dislocations to accommodate the lattice parameter difference between the substrate and the epilayer. In addition to misfit dislocations, a high density of twins and some stacking faults are present in the SiC near the interface. Mechanisms for the nucleation and growth of these defects are discussed.

Chorey, C. M.↗
DOE OSTI2025

Ab initio prediction of rapid kinetics of Fe impurities in δ -Pu

Here, we study the formation energies of iron impurities in δ-Pu within spin–orbital-polarized density functional theory (SOP-DFT). The thermodynamic solubility limit of iron in δ-Pu is calculated, indicating low miscibility. We show that surprisingly, Fe impurities at equilibrium are almost equally likely to occupy octahedral interstitial sites or substitutional sites, with slight preference for the former. In contrast, we find the energy of the tetrahedral interstitial Fe to be nearly 1 eV higher than the octahedral one. We explore the energy landscape for Fe impurity hopping diffusion and conclude that Fe impurities in δ-Pu are divided into two populations: (i) Immobile substitutional Fe impurities and (ii) highly mobile interstitial Fe impurities. The latter, (ii), migrate between octahedral interstitial sites with an energy barrier of around 0.2 eV. The energy barrier for exchange between the two populations is calculated to exceed 0.7 eV. Finally, we discuss the role of magnetic order on the impurity energetics.

Atomic structure↗
DOE OSTI2013

Charging and de-charging of dust particles in bulk region of a radio frequency discharge plasma

An analysis to investigate the effect of the dust particle size and density on the floating potential of the dust particles of uniform radius and other plasma parameters in the bulk region plasma of a RF-discharge in collisionless/collisional regime has been presented herein. For this purpose, the average charge theory based on charge balance on dust and number balance of plasma constituents has been utilized; a derivation for the accretion rate of electrons corresponding to a drifting Maxwellian energy distribution in the presence of an oscillatory RF field has been given and the resulting expression has been used to determine the floating potential of the dust grains. Further, the de-charging of the dust grains after switching off the RF field has also been discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗