Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Stoichiometry”

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

Secondary electron measurement and XPS characterization of NEG coatings

Ternary alloy coatings of IVB and VB materials provide many of benefits over traditional material surfaces such as creation of extreme high vacuum(XHV), lower secondary electron yield(SEY), low photon desorption coefficient. XHV (pressure < 10{sup −10} mbar) is very useful to the study of surfaces of the material in as it is form, high energy particle accelerators(LHC, Photon Factories), synchrotrons (ESRF, Ellectra) etc.. Low secondary electron yield leads to very low multi-pacting utilizes to increase beam life time. In this paper preparation of the coatings and a study of secondary electron yield measurement after heating at different temperatures has been shown also results of their surface characterization based on shift in binding energy has been produced using the surface techniques XPS. Stoichiometry of the film was measured by Energy dispersive x-ray analysis (EDX)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Influence of step morphology on the structural phase transition of the α-Al{sub 2}O{sub 3}(0001) surface

The structural phase transition from the 1 × 1 to the √31 × √31 ± R9° structure of two types of α-Al{sub 2}O{sub 3}(0001) surfaces has been investigated using reflection high-energy electron diffraction. One of the α-Al{sub 2}O{sub 3}(0001) surfaces was composed of regularly arranged monolayer steps (M-surface), and the other surface was composed of multiples of bilayer high steps (B-surface). The surface transition from the 1 × 1 to the √31 × √31 ± R9° structure starts at 1200 °C on the M-surface, but the transition occurs at 1600 °C on the B-surface. We discuss the difference in the stability of these surfaces at high temperature from the viewpoint of the stoichiometry near the step edge and conclude that the B-surface is more stable than the M-surface.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Near surface silicide formation after off-normal Fe-implantation of Si(001) surfaces

We report on formation of non-crystalline Fe-silicides of various stoichiometries below the amorphized surface of crystalline Si(001) after irradiation with 5 keV Fe{sup +} ions under off-normal incidence. We examined samples prepared with ion fluences of 0.1 × 10{sup 17} and 5 × 10{sup 17} ions cm{sup −2} exhibiting a flat and patterned surface morphology, respectively. Whereas the iron silicides are found across the whole surface of the flat sample, they are concentrated at the top of ridges at the rippled surface. A depth resolved analysis of the chemical states of Si and Fe atoms in the near surface region was performed by combining X-ray photoelectron spectroscopy and X-ray absorption spectroscopy (XAS) using synchrotron radiation. The chemical shift and the line shape of the Si 2p core levels and valence bands were measured and associated with the formation of silicide bonds of different stoichiometric composition changing from an Fe-rich silicides (Fe{sub 3}Si) close to the surface into a Si-rich silicide (FeSi{sub 2}) towards the inner interface to the Si(001) substrate. This finding is supported by XAS analysis at the Fe K-edge which shows changes of the chemical environment and the near order atomic coordination of the Fe atoms in the region close to surface. Because a similar Fe depth profile has been found for samples co-sputtered with Fe during Kr{sup +} ion irradiation, our results suggest the importance of chemically bonded Fe in the surface region for the process of ripple formation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Characterization of a Fe/Y{sub 2}O{sub 3} metal/oxide interface using neutron and x-ray scattering

The structure of metal/oxide interfaces is important to the radiation resistance of oxide dispersion-strengthened steels. We find evidence of gradual variations in stoichiometry and magnetization across a Fe/Y{sub 2}O{sub 3} metal/oxide heterophase interface using neutron and x-ray reflectometry. These findings suggest that the Fe/Y{sub 2}O{sub 3} interface is a transitional zone approximately ∼64 Å-thick containing mixtures or compounds of Fe, Y, and O. Our results illustrate the complex chemical and magnetic nature of Fe/oxide interfaces and demonstrate the utility of combined neutron and x-ray techniques as tools for characterizing them.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Structure-property relations in amorphous carbon for photovoltaics

Carbon is emerging as a material with great potential for photovoltaics (PV). However, the amorphous form (a-C) has not been studied in detail as a PV material, even though it holds similarities with amorphous Silicon (a-Si) that is widely employed in efficient solar cells. In this work, we correlate the structure, bonding, stoichiometry, and hydrogen content of a-C with properties linked to PV performance such as the electronic structure and optical absorption. We employ first-principles molecular dynamics and density functional theory calculations to generate and analyze a set of a-C structures with a range of densities and hydrogen concentrations. We demonstrate that optical and electronic properties of interest in PV can be widely tuned by varying the density and hydrogen content. For example, sunlight absorption in a-C films can significantly exceed that of a same thickness of a-Si for a range of densities and H contents in a-C. Our results highlight promising features of a-C as the active layer material of thin-film solar cells.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Role of silicon excess in Er-doped silicon-rich nitride light emitting devices at 1.54 μm

Erbium-doped silicon-rich nitride electroluminescent thin-films emitting at 1.54 μm have been fabricated and integrated within a metal-oxide-semiconductor structure. By gradually varying the stoichiometry of the silicon nitride, we uncover the role of silicon excess on the optoelectronic properties of devices. While the electrical transport is mainly enabled in all cases by Poole-Frenkel conduction, power efficiency and conductivity are strongly altered by the silicon excess content. Specifically, the increase in silicon excess remarkably enhances the conductivity and decreases the charge trapping; however, it also reduces the power efficiency. The main excitation mechanism of Er{sup 3+} ions embedded in silicon-rich nitrides is discussed. The optimum Si excess that balances power efficiency, conductivity, and charge trapping density is found to be close to 16%.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Tunability of conduction at the LaAlO{sub 3}/SrTiO{sub 3} heterointerface: Thickness and compositional studies

The role of chemistry, film thickness, and oxygen pressure in influencing the electrical and thermal transport properties of LaAlO{sub 3}/SrTiO{sub 3} heterointerfaces is explored. Unit-cell precise growth was accomplished for films between 3 and 160 unit cells thick using reflection high-energy electron diffraction-assisted pulsed-laser deposition. Subsequent temperature-dependent studies of electrical resistivity reveal three important observations: (1) by tuning the laser fluence, we can systematically tune the interfacial conductance in a step-wise manner in this system, (2) all films exhibit a critical thickness of 3–4 unit cells for the onset of conduction, and (3) the nature of the conductance is highly influenced by the stoichiometry of the LaAlO{sub 3} film with La-deficient samples showing dramatic changes with thickness, while stoichiometric and La-excess films show little dependence. Time-domain thermoreflectance studies show a diminished interfacial thermal conductance for the La-deficient films when compared to La-excess and stoichiometric films, suggesting that the interfacial conductance is more influenced by extrinsic factors such as oxygen deficiency.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Synthesis and in vacuo deposition of iron oxide nanoparticles by microplasma-assisted decomposition of ferrocene

Microplasma-assisted gas-phase nucleation has emerged as an important new approach to produce high-purity, nanometer-sized, and narrowly dispersed particles. This study aims to integrate this technique with vacuum conditions to enable synthesis and deposition in an ultrahigh vacuum compatible environment. The ultimate goal is to combine nanoparticle synthesis with photoemission spectroscopy-based electronic structure analysis. Such measurements require in vacuo deposition to prevent surface contamination from sample transfer, which can be deleterious for nanoscale materials. A homebuilt microplasma reactor was integrated into an existing atomic layer deposition system attached to a surface science multi-chamber system equipped with photoemission spectroscopy. As proof-of-concept, we studied the decomposition of ferrocene vapor in the microplasma to synthesize iron oxide nanoparticles. The injection parameters were optimized to achieve complete precursor decomposition under vacuum conditions, and nanoparticles were successfully deposited. The stoichiometry of the deposited samples was characterized in situ using X-ray photoelectron spectroscopy indicating that iron oxide was formed. Additional transmission electron spectroscopy characterization allowed the determination of the size, shape, and crystal lattice of the particles, confirming their structural properties.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

GeO{sub 2}/Ge structure submitted to annealing in deuterium: Incorporation pathways and associated oxide modifications

Deuterium (D) incorporation in GeO{sub 2}/Ge structures following D{sub 2} annealing was investigated. Higher D concentrations were obtained for GeO{sub 2}/Ge samples in comparison to their SiO{sub 2}/Si counterparts annealed in the same conditions. Oxygen vacancies produced during the annealing step in D{sub 2} constitute defect sites for D incorporation, analogous to defects at the SiO{sub 2}/Si interfacial region. Besides D incorporation, volatilization of the oxide layer is also observed as a consequence of D{sub 2} annealing, especially in the high temperature regime of the present study (>450 °C). In parallel to this volatilization, the stoichiometry and chemical structure of remnant oxide are modified as well. These results evidence the broader impact of forming gas annealing in dielectric/Ge structures with respect to SiO{sub 2}/Si counterparts.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Synthesis and spectral study of new azo dye and its iron complexes derived from 2-naphthol and 2-amino-3-hydroxypyridine

An azodye C{sub 5}H{sub 12}N{sub 3}O{sub 2} [LH] is synthesised by coupling diazotised 2-amino-3-hydroxy pyridine with 2-naphthol in ice cold condition. The Fe(II)and Fe(III) complexes were prepared by mixing ethanol solution of metal salt and azodye in 1:2 molar ratio. The dye and metal complexes are structurally characterised by elemental analysis, molar conductance, magnetic susceptibility measurements and spectral techniques like IR, UV-Vis, and Mössbauer analysis. Analytical data suggests the stoichiometry as [FeL{sub 2}Cl(H{sub 2}O)] for Fe(III) complex and [FeL{sub 2}(H{sub 2}O)] for Fe(II) complex. The IR spectral data suggests that [L{sup −}] is acting as a uninegative bidentate ligand. A high spin octahedral geometry is tentatively proposed for both the complexes with respect to the above studies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Surface reconstructions in molecular beam epitaxy of SrTiO{sub 3}

We show that reflection high-energy electron diffraction (RHEED) can be used as a highly sensitive tool to track surface and resulting film stoichiometry in adsorption-limited molecular beam epitaxy of (001) SrTiO{sub 3} thin films. Even under growth conditions that yield films with a lattice parameter that is identical to that of stoichiometric bulk crystals within the detection limit of high-resolution x-ray diffraction (XRD), changes in surface reconstruction occur from (1 × 1) to (2 × 1) to c(4 × 4) as the equivalent beam pressure of the Ti metalorganic source is increased. These surface reconstructions are correlated with a shift from mixed SrO/TiO{sub 2} termination to pure TiO{sub 2} termination. The crossover to TiO{sub 2} surface termination is also apparent in a phase shift in RHEED oscillations observed at the beginning of growth. Comparison with prior results for carrier mobilities of doped films shows that the best films are grown under conditions of a TiO{sub 2}-saturated surface [c(4 × 4) reconstruction] within the XRD growth window.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Novel phases of lithium-aluminum binaries from first-principles structural search

Intermetallic Li–Al compounds are on the one hand key materials for light-weight engineering, and on the other hand, they have been proposed for high-capacity electrodes for Li batteries. We determine from first-principles the phase diagram of Li–Al binary crystals using the minima hopping structural prediction method. Beside reproducing the experimentally reported phases (LiAl, Li{sub 3}Al{sub 2}, Li{sub 9}Al{sub 4}, LiAl{sub 3}, and Li{sub 2}Al), we unveil a structural variety larger than expected by discovering six unreported binary phases likely to be thermodynamically stable. Finally, we discuss the behavior of the elastic constants and of the electric potential profile of all Li–Al stable compounds as a function of their stoichiometry.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Electrophilic surface sites as precondition for the chemisorption of pyrrole on GaAs(001) surfaces

We report how the presence of electrophilic surface sites influences the adsorption mechanism of pyrrole on GaAs(001) surfaces. For this purpose, we have investigated the adsorption behavior of pyrrole on different GaAs(001) reconstructions with different stoichiometries and thus different surface chemistries. The interfaces were characterized by x-ray photoelectron spectroscopy, scanning tunneling microscopy, and by reflectance anisotropy spectroscopy in a spectral range between 1.5 and 5 eV. On the As-rich c(4 × 4) reconstruction that exhibits only nucleophilic surface sites, pyrrole was found to physisorb on the surface without any significant modification of the structural and electronic properties of the surface. On the Ga-rich GaAs(001)-(4 × 2)/(6 × 6) reconstructions which exhibit nucleophilic as well as electrophilic surface sites, pyrrole was found to form stable covalent bonds mainly to the electrophilic (charge deficient) Ga atoms of the surface. These results clearly demonstrate that the existence of electrophilic surface sites is a crucial precondition for the chemisorption of pyrrole on GaAs(001) surfaces.

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

Record Seebeck coefficient and extremely low thermal conductivity in nanostructured SnSe

SnSe has been prepared by arc-melting, as mechanically robust pellets, consisting of highly oriented polycrystals. This material has been characterized by neutron powder diffraction (NPD), scanning electron microscopy, and transport measurements. A microscopic analysis from NPD data demonstrates a quite perfect stoichiometry SnSe{sub 0.98(2)} and a fair amount of anharmonicity of the chemical bonds. The Seebeck coefficient reaches a record maximum value of 668 μV K{sup −1} at 380 K; simultaneously, this highly oriented sample exhibits an extremely low thermal conductivity lower than 0.1 W m{sup −1} K{sup −1} around room temperature, which are two of the main ingredients of good thermoelectric materials. These excellent features exceed the reported values for this semiconducting compound in single crystalline form in the moderate-temperatures region and highlight its possibilities as a potential thermoelectric material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Spin-modified catalysis

First-principle calculations are used to explore the use of magnetic degrees of freedom in catalysis. We use the Vienna Ab-Initio Simulation Package to investigate both L1{sub 0}-ordered FePt and CoPt bulk materials and perform supercell calculations for FePt nanoclusters containing 43 atoms. As the catalytic activity of transition-metal elements and alloys involves individual d levels, magnetic alloying strongly affects the catalytic performance, because it leads to shifts in the local densities of states and to additional peaks due to magnetic-moment formation. The peak shift persists in nanoparticles but is surface-site specific and therefore depends on cluster size. Our research indicates that small modifications in stoichiometry and cluster size are a useful tool in the search for new catalysts.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Structural and optical investigations of oxygen defects in zinc oxide nanoparticles

ZnO nanoparticles (NPs) were prepared implementing chemical precipitation method. Structural and optical characterizations of synthesized ZnO NPs were thoroughly probed applying X-ray diffraction (XRD), transmission electron microscope (TEM), energy dispersive X-ray (EDX) analysis, X-ray photoelectron spectroscopy (XPS), UV- Visible absorption and fluorescence (FL) spectroscopy. The XRD and TEM analyses revealed hexagonal wurtzite phase with 25-30 nm size. EDX analysis indicated oxygen (O) rich composition of nanoparticles. In accordance with EDX, XPS analysis verifies O{sub i} rich stoichiometry of prepared NPs. Furthermore, concurrence of lattice oxygen (O{sub L}), interstitial oxygen (O{sub i}) and oxygen vacancy (V{sub O}) in ZnO NPs was demonstrated through XPS analysis. Size quantization of nanoparticles is evident by blue shift of UV-Visible absorption energy. The FL spectroscopic investigations ascertain the existence of several discrete and defect states and radiative transitions occurring therein. Display of visible emission from oxygen defect states and most importantly, excess of O{sub i} defects in prepared ZnO nanoparticles, was well established through FL study.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Effect of doping of tin on optoelectronic properties of indium oxide: DFT study

Indium tin oxide is widely used transparent conductor. Experimentally observed that 6% tin doping in indium oxide is suitable for optoelectronic applications and more doping beyond this limit degrades the optoelectronic property. The stoichiometry (In{sub 32-x}Sn{sub x}O{sub 48+x/2}; x=0-6) is taken to understand the change in lattice parameter, electronic structure, and optical property of ITO. It is observed that lattice parameter increases and becomes constant after 6% tin doping that is in good agreement of the experimental observation. The electronic structure calculation shows that the high tin doping in indium oxide adversely affects the dispersive nature of the bottom of conduction band of pure indium oxide and decreases the carrier mobility. Optical calculations show that transmittance goes down upto 60% for the tin concentration more than 6%. The present paper shows that how more than 6% tin doping in indium oxide adversely affects the optoelectronic property of ITO.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗