WorldWideScience

Sample records for surface defect density

  1. Influence of the Ion Treatment Regime on Defects Density and Surface Destruction of the Polycrystalline Glass

    Directory of Open Access Journals (Sweden)

    D. V. Duhopel'nikov

    2014-01-01

    Full Text Available The ion beam technology is used for finish treatment of large-scale optic parts to achieve highest precision and minimal surface roughness. The surface roughness increases during the ion treatment of polycrystalline materials in contrast to usual optic materials. This is caused, first, by polycrystalline structure of material and, second, by micro-defects appearing on its surface. The aim of the work is to investigate the influence of ion processing conditions on the amount of defects formed on the polycrystalline glass CO-115M.As an ion source, was used the anode layer accelerator with electromagnetically focusing ion beam and with excess charge compensation on the residual gas. The ion accelerator provided Gaussian ion current distribution on the treated sample surface. The accelerator had three operation conditions: 1 – Ud = 2 kV, Id = 110 mA; 2 – Ud = 3 kV, Id = 110 mA; 3 – Ud = 3,8 kV, Id = 50 mA (Ud – discharge voltage, Id – discharge current. Processing time was 30 min.For quantitative estimation of surface destruction degree the surface defects density was used which is equal to the ratio of total area of defects within the region under consideration to entire area. Defects area was calculated using the microphotography of treated surface.The investigations have shown that the defects occurred as microscopic chips in all operation conditions of treatment. The defects density distribution corresponds to ion current distribution on the sample surface. With increasing ion current power density a size of defects has grown and their amount has increased. With the constant power density an increasing acceleration voltage results in decreasing density of defects. It was shown that a process of appearing defects is of the threshold nature. For each accelerated voltage there is a power density at which defects do not appear. The work results may be useful to choose the ion beam processing operation conditions in manufacturing large

  2. Research of the Ion Current Density Influence on the Glass-Ceramics Surface Defects Forming under Ion-Beam Processing

    Directory of Open Access Journals (Sweden)

    V. G. Pozdnyakov

    2015-01-01

    Full Text Available Development of modern optics is primarily determined by manufacturing accuracy of the working surfaces of optical parts. Therefore, at the last stage of manufacturing optical parts the ion-beam treatment is applied. This method uses spraying the high-energy ions of heavy gases on the surface of a solid body. After an intense ion treatment there are microscopic defects, resembling chips, on the surface of polycrystalline glass. The aim of this work is to study distribution of the surface density of defects by sizes, depending on the density of ion current.Accelerator with an anode layer and a focused ion beam was used as an ion source. The accelerator worked on argon and created ion beam with Gaussian distribution of current density along the radius. The excess positive charge of the ion beam was compensated owing to ionization of residual gas. To eliminate the influence of slow ions with peripheral regions of the ion beam, the etching was performed through a circular aperture with a diameter of 40 mm.Surface treatment of the sample was carried out at the discharge voltage of 3800 V and current of 50 mA for 30 min. The maximum ion current density on the sample surface was 20.2 A/m2 and a power density was of 5.4·104 W/m2 .Distribution of defects by size was measured in three areas of the treated surface corresponding to different densities of ion current, namely: 20.2 A/m2 , 11.3A/m2 , and 3.4 A/m2 . Their number per area unit defines a density of defects.The results show that with increasing ion current density the density of defects on the surface of polycrystalline glass decreases. Thus a view of distribution function of defect density according to size is changed: density of small defects is reduced, and density of large ones increases. Also with increasing ion current density is observed an increase in the size of defects: a 6 times increase of the average size of defects results in 1.6 times increasing ion current density.These data will

  3. Facile Method to Reduce Surface Defects and Trap Densities in Perovskite Photovoltaics.

    Science.gov (United States)

    Han, Guifang; Koh, Teck Ming; Lim, Swee Sien; Goh, Teck Wee; Guo, Xintong; Leow, Shin Woei; Begum, Raihana; Sum, Tze Chien; Mathews, Nripan; Mhaisalkar, Subodh

    2017-06-28

    Owing to improvements in film morphology, crystallization process optimization, and compositional design, the power conversion efficiency of perovskite solar cells has increased from 3.8 to 22.1% in a period of 5 years. Nearly defect-free crystalline films and slow recombination rates enable polycrystalline perovskite to boast efficiencies comparable to those of multicrystalline silicon solar cells. However, volatile low melting point components and antisolvent treatments essential for the processing of dense and smooth films often lead to surface defects that hamper charge extraction. In this study, we investigate methylammonium bromide (MABr) surface treatments on perovskite films to compensate for the loss of volatile cation during the annealing process for surface defect passivation, grain growth, and a bromide-rich top layer. This facile method did not change the phase or bandgap of perovskite films yet resulted in a significant increase in the open circuit voltages of devices. The devices with 10 mM MABr treatment show 2% improvement in absolute power conversion efficiency over the control sample.

  4. Influence of aspect ratio and surface defect density on hydrothermally grown ZnO nanorods towards amperometric glucose biosensing applications

    Science.gov (United States)

    Shukla, Mayoorika; Pramila; Dixit, Tejendra; Prakash, Rajiv; Palani, I. A.; Singh, Vipul

    2017-11-01

    In this work, hydrothermally grown ZnO Nanorods Array (ZNA) has been synthesized over Platinum (Pt) coated glass substrate, for biosensing applications. In-situ addition of strong oxidizing agent viz KMnO4 during hydrothermal growth was found to have profound effect on the physical properties of ZNA. Glucose oxidase (GOx) was later immobilized over ZNA by means of physical adsorption process. Further influence of varying aspect ratio, enzyme loading and surface defects on amperometric glucose biosensor has been analyzed. Significant variation in biosensor performance was observed by varying the amount of KMnO4 addition during the growth. Moreover, investigations revealed that the suppression of surface defects and aspect ratio variation of the ZNA played key role towards the observed improvement in the biosensor performance, thereby significantly affecting the sensitivity and response time of the fabricated biosensor. Among different biosensors fabricated having varied aspect ratio and surface defect density of ZNA, the best electrode resulted into sensitivity and response time to be 18.7 mA cm-2 M-1 and bio-sensing applications.

  5. Defects at oxide surfaces

    CERN Document Server

    Thornton, Geoff

    2015-01-01

    This book presents the basics and characterization of defects at oxide surfaces. It provides a state-of-the-art review of the field, containing information to the various types of surface defects, describes analytical methods to study defects, their chemical activity and the catalytic reactivity of oxides. Numerical simulations of defective structures complete the picture developed. Defects on planar surfaces form the focus of much of the book, although the investigation of powder samples also form an important part. The experimental study of planar surfaces opens the possibility of applying the large armoury of techniques that have been developed over the last half-century to study surfaces in ultra-high vacuum. This enables the acquisition of atomic level data under well-controlled conditions, providing a stringent test of theoretical methods. The latter can then be more reliably applied to systems such as nanoparticles for which accurate methods of characterization of structure and electronic properties ha...

  6. Repairing Nanoparticle Surface Defects

    NARCIS (Netherlands)

    Marino, Emanuele; Kodger, Thomas E.; Crisp, R.W.; Timmerman, Dolf; MacArthur, Katherine E.; Heggen, Marc; Schall, Peter

    2017-01-01

    Solar devices based on semiconductor nanoparticles require the use of conductive ligands; however, replacing the native, insulating ligands with conductive metal chalcogenide complexes introduces structural defects within the crystalline nanostructure that act as traps for charge carriers. We

  7. Water adsorption on the stoichiometric and defected Fe(110) surfaces

    Science.gov (United States)

    Ossowski, Tomasz; Da Silva, Juarez L. F.; Kiejna, Adam

    2018-02-01

    The adsorption of water molecules on defect-free (called here as stoichiometric) and defected Fe(110) surfaces has been investigated using density functional theory (DFT) calculations. It is found that on the stoichiometric surface H2O molecules do not dissociate spontaneously and adsorbs flat on top of the surface Fe atom. By studying different orientations of the flat lying molecule in different adsorption sites it is found that some of them are degenerated in energy thus suggesting a possibility of molecule rotation around direction normal to the surface. At the vacancy defected surface the water molecule favors undercoordinated adsorption sites at or next to the vacancy edge - not the ones in the stoichiometric region of the surface. Moreover, similarly to the stoichiometric surface, at defected one some different configurations are degenerated in energy, making possible molecules circling around the vacancy. The influence of the van der Waals interactions on the adsorption properties of the system is also considered and discussed.

  8. Preparation and characterization of low-defect surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Robinson, T.O.

    1991-12-01

    Silver crystal surfaces with low defect densities were prepared electrochemically from aqueous solutions using capillary-growth techniques. These surfaces had low rates for the nucleation of new silver layers. The impedance of these inert silver/aqueous silver nitrate interfaces was used to determine silver adatom concentration and water dipole reorientation energetics.

  9. Holographic entanglement entropy of surface defects

    Energy Technology Data Exchange (ETDEWEB)

    Gentle, Simon A.; Gutperle, Michael; Marasinou, Chrysostomos [Department of Physics and Astronomy, University of California,Los Angeles, CA 90095 (United States)

    2016-04-12

    We calculate the holographic entanglement entropy in type IIB supergravity solutions that are dual to half-BPS disorder-type surface defects in N=4 supersymmetric Yang-Mills theory. The entanglement entropy is calculated for a ball-shaped region bisected by a surface defect. Using the bubbling supergravity solutions we also compute the expectation value of the defect operator. Combining our result with the previously-calculated one-point function of the stress tensor in the presence of the defect, we adapt the calculation of Lewkowycz and Maldacena http://dx.doi.org/10.1007/JHEP05(2014)025 to obtain a second expression for the entanglement entropy. Our two expressions agree up to an additional term, whose possible origin and significance is discussed.

  10. Holographic entanglement entropy of surface defects

    Science.gov (United States)

    Gentle, Simon A.; Gutperle, Michael; Marasinou, Chrysostomos

    2016-04-01

    We calculate the holographic entanglement entropy in type IIB supergravity solutions that are dual to half-BPS disorder-type surface defects in N=4 supersymmetric Yang-Mills theory. The entanglement entropy is calculated for a ball-shaped region bisected by a surface defect. Using the bubbling supergravity solutions we also compute the expectation value of the defect operator. Combining our result with the previously-calculated one-point function of the stress tensor in the presence of the defect, we adapt the calculation of Lewkowycz and Maldacena [1] to obtain a second expression for the entanglement entropy. Our two expressions agree up to an additional term, whose possible origin and significance is discussed.

  11. Holographic entanglement entropy of surface defects

    International Nuclear Information System (INIS)

    Gentle, Simon A.; Gutperle, Michael; Marasinou, Chrysostomos

    2016-01-01

    We calculate the holographic entanglement entropy in type IIB supergravity solutions that are dual to half-BPS disorder-type surface defects in N=4 supersymmetric Yang-Mills theory. The entanglement entropy is calculated for a ball-shaped region bisected by a surface defect. Using the bubbling supergravity solutions we also compute the expectation value of the defect operator. Combining our result with the previously-calculated one-point function of the stress tensor in the presence of the defect, we adapt the calculation of Lewkowycz and Maldacena http://dx.doi.org/10.1007/JHEP05(2014)025 to obtain a second expression for the entanglement entropy. Our two expressions agree up to an additional term, whose possible origin and significance is discussed.

  12. Positron studies of defected metals, metallic surfaces

    International Nuclear Information System (INIS)

    Bansil, A.

    1991-01-01

    Specific problems proposed under this project included the treatment of electronic structure and momentum density in various disordered and defected systems. Since 1987, when the new high-temperature superconductors were discovered, the project focused extensively on questions concerning the electronic structure and Fermiology of high-T c superconductors, in particular, (i) momentum density and positron experiments, (ii) angle-resolved photoemission intensities, (iii) effects of disorder and substitutions in the high-T c 's

  13. Defective pyrite (100) surface: An ab initio study

    International Nuclear Information System (INIS)

    Stirling, Andras; Bernasconi, Marco; Parrinello, Michele

    2007-01-01

    The structural and electronic properties of sulfur monomeric defects at the FeS 2 (100) surface have been studied by periodic density-functional calculations. We have shown that for a monomeric sulfur bound to an originally fivefold coordinated surface Fe site, the defect core features a triplet electronic ground state with unpaired spins localized on the exposed Fe-S unit. At this site, the iron and sulfur ions have oxidation states +4 and -2, respectively. This defect can be seen as produced via heterolytic bond breaking of the S-S sulfur dimer followed by a Fe-S redox reaction. The calculated sulfur 2p core-level shifts of the monomeric defects are in good agreement with experimental photoemission spectra, which allow a compelling assignment of the different spectroscopic features. The effect of water on the stability of the defective surface has also been studied, and it has been shown that the triplet state is stable against the wetting of the surface. The most important implications of the presence of the monomeric sulfur defect on the reactivity are also discussed

  14. Density Functional Theory Study on Defect Feature of AsGaGaAs in Gallium Arsenide

    Directory of Open Access Journals (Sweden)

    Deming Ma

    2015-01-01

    Full Text Available We investigate the defect feature of AsGaGaAs defect in gallium arsenide clusters in detail by using first-principles calculations based on the density functional theory (DFT. Our calculations reveal that the lowest donor level of AsGaGaAs defect on the gallium arsenide crystal surface is 0.85 eV below the conduction band minimum, while the lowest donor level of the AsGaGaAs defect inside the gallium arsenide bulk is 0.83 eV below the bottom of the conduction band, consistent with gallium arsenide EL2 defect level of experimental value (Ec-0.82 eV. This suggests that AsGaGaAs defect is one of the possible gallium arsenide EL2 deep-level defects. Moreover, our results also indicate that the formation energies of internal AsGaGaAs and surface AsGaGaAs defects are predicted to be around 2.36 eV and 5.54 eV, respectively. This implies that formation of AsGaGaAs defect within the crystal is easier than that of surface. Our results offer assistance in discussing the structure of gallium arsenide deep-level defect and its effect on the material.

  15. Effect of morphology and defect density on electron transfer of electrochemically reduced graphene oxide

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yan, E-mail: yanzhang@sues.edu.cn [School of Material Engineering, Shanghai University of Engineering Science, Shanghai 201620 (China); Hao, Huilian, E-mail: huilian.hao@sues.edu.cn [School of Material Engineering, Shanghai University of Engineering Science, Shanghai 201620 (China); Wang, Linlin, E-mail: wlinlin@mail.ustc.edu.cn [College of Chemistry and Chemical Engineering, Shanghai University of Engineering Science, Shanghai 201620 (China)

    2016-12-30

    Highlights: • Different morphologies of ERGO on the surface of GCE were prepared via different methods. • The defect densities of ERGO were controlled by tuning the mass or concentration of GO. • A higher defect density of ERGO accelerates electron transfer rate. • ERGO with more exposed edge planes shows significantly higher electron transfer kinetics. • Both edge planes and defect density contribute to electron transfer of ERGO. - Abstract: Electrochemically reduced graphene oxide (ERGO) is widely used to construct electrochemical sensors. Understanding the electron transfer behavior of ERGO is essential for its electrode material applications. In this paper, different morphologies of ERGO were prepared via two different methods. Compared to ERGO/GCEs prepared by electrochemical reduction of pre-deposited GO, more exposed edge planes of ERGO are observed on the surface of ERGO-GCE that was constructed by electrophoretic deposition of GO. The defect densities of ERGO were controlled by tuning the mass or concentration of GO. The electron transfer kinetics (k{sup 0}) of GCE with different ERGOs was comparatively investigated. Owing to increased surface areas and decreased defect density, the k{sup 0} values of ERGO/GCE initially increase and then decrease with incrementing of GO mass. When the morphology and surface real areas of ERGO-GCE are the same, an increased defect density induces an accelerated electron transfer rate. k{sup 0} valuesof ERGO-GCEs are about 1 order of magnitude higher than those of ERGO/GCEs due to the difference in the amount of edge planes. This work demonstrates that both defect densities and edge planes of ERGO play crucial roles in electron transfer kinetics.

  16. Active Free Surface Density Maps

    Science.gov (United States)

    Çelen, S.

    2016-10-01

    Percolation problems were occupied to many physical problems after their establishment in 1957 by Broadbent and Hammersley. They can be used to solve complex systems such as bone remodeling. Volume fraction method was adopted to set some algorithms in the literature. However, different rate of osteoporosis could be observed for different microstructures which have the same mass density, mechanical stimuli, hormonal stimuli and nutrition. Thus it was emphasized that the bone might have identical porosity with different specific surfaces. Active free surface density of bone refers the used total area for its effective free surface. The purpose of this manuscript is to consolidate a mathematical approach which can be called as “active free surface density maps” for different surface patterns and derive their formulations. Active free surface density ratios were calculated for different Archimedean lattice models according to Helmholtz free energy and they were compared with their site and bond percolation thresholds from the background studies to derive their potential probability for bone remodeling.

  17. Magnetic signature of surface defects at nanodiamonds

    Energy Technology Data Exchange (ETDEWEB)

    Vollmers, Nora Jenny; Gerstmann, Uwe; Schmidt, Wolf Gero [Theoretische Physik, Universitaet Paderborn (Germany)

    2011-07-01

    The n-type doping of diamond has been a long-standing issue, which recently gained attention in the context of nanodiamonds. Attempts of doping with nitrogen failed to result in the Electron paramagnetic Resonance (EPR) fingerprints expected from bulk material. Instead, the nanodiamond signals show a much larger deviation from the free-electron g-value and are believed to be related to intrinsic, carbon inherited defects. However, the absence of the bulk-like EPR spectra does not mean that nitrogen is not incorporated at all. The N atoms could be built in predominantly at or at least close to the surfaces yielding EPR spectra, very different from those measured in the bulk. In this work, we elucidate the situation by investigating the magnetic signature of paramagnetic defects in the nanodiamonds. We use the gauge-including projector augmented plane wave (GI-PAW) approach to calculate the hyperfine splittings and the elements of the electronic g-tensor. Taking the C(100) surface as a first model system, a possible contribution of nitrogen is discussed by comparing EPR parameters for different N incorporation depths: Incorporated directly at the surface, N gives rise to surface states similar to intrinsic carbon dangling bond-like states. Otherwise N is able to introduce surface conductivity as demonstrated by calculated effective mass tensors.

  18. Defects in AlSb: a density functional study

    International Nuclear Information System (INIS)

    Du, Mao-Hua

    2009-01-01

    We carry out density functional calculations to study both intrinsic and extrinsic defects in AlSb. We focus on the carrier compensation and trapping properties of these defects, which are important to the radiation detection applications. We show that the Sb antisite is a low-energy defect, baring much similarity to the As antisite in GaAs. The SbAl is effective in compensating holes induced by the residual carbon, but is also a deep electron trap that reduces the carrier drifting length. We discuss the possibility of using hydrogenated isovalent N impurity in AlSb and GaAs to pin the Fermi level without causing efficient carrier trapping.

  19. Predicting internal white oak (Quercus alba) log defect features using surface defect indicator measurements

    Science.gov (United States)

    Ralph E. Thomas

    2012-01-01

    As hardwood trees grow and develop, surface defects such as limb stubs and wounds are overgrown and encapsulated into the tree. Evidence of these defects can remain on the tree's surface for decades and in many instances for the life of the tree. The location and severity of internal defects dictate the quality and value of products that can be obtained from logs...

  20. Energy transfer networks: Quasicontinuum photoluminescence linked to high densities of defects

    Science.gov (United States)

    Laurence, Ted A.; Ly, Sonny; Bude, Jeff D.; Baxamusa, Salmaan H.; Lepró, Xavier; Ehrmann, Paul

    2017-11-01

    In a series of studies related to laser-induced damage of optical materials and deposition of plastics, we discovered a broadly emitting photoluminescence with fast lifetimes that we termed quasicontinuum photoluminescence (QC-PL). Here, we suggest that a high density of optically active defects leads to QC-PL, where interactions between defects affect the temporal and spectral characteristics of both excitation and emission. We develop a model that predicts the temporal characteristics of QC-PL, based on energy transfer interactions between high densities of defects. Our model does not explain all spectral broadening and redshifts found in QC-PL, since we do not model spectral changes in defects due to proximity to other defects. However, we do provide an example of a well-defined system that exhibits the QC-PL characteristics of a distribution in shortened lifetimes and broadened, redshifted energy levels: an organic chromophore (fluorescein) that has been dried rapidly on a fused silica surface. Recently, we showed that regions of fused silica exposed to up to 1 billion high-fluence laser shots at 351 rm nm at subdamage fluences exhibit significant transmission losses at the surface. Here, we find that these laser-exposed regions also exhibit QC-PL. Increases in the density of induced defects on these laser-exposed surfaces, as measured by the local transmission loss, lead to decreases in the observed lifetime and redshifts in the spectrum of the QC-PL, consistent with our explanation for QC-PL. We have found QC-PL in an increasing variety of situations and materials, and we believe it is a phenomenon commonly found on surfaces and nanostructured materials.

  1. Influence of surface vacancy defects on the carburisation of Fe 110 surface by carbon monoxide

    International Nuclear Information System (INIS)

    Chakrabarty, Aurab; Bouhali, Othmane; Mousseau, Normand; Becquart, Charlotte S.; El-Mellouhi, Fedwa

    2016-01-01

    Adsorption and dissociation of gaseous carbon monoxide (CO) on metal surfaces is one of the most frequently occurring processes of carburisation, known as primary initiator of metal dusting corrosion. Among the various factors that can significantly influence the carburisation process are the intrinsic surface defects such as single surface vacancies occurring at high concentrations due to their low formation energy. Intuitively, adsorption and dissociation barriers of CO are expected to be lowered in the vicinity of a surface vacancy, due to the strong attractive interaction between the vacancy and the C atom. Here the adsorption energies and dissociation pathways of CO on clean and defective Fe 110 surface are explored by means of density functional theory. Interestingly, we find that the O adatom, resulting from the CO dissociation, is unstable in the electron-deficit neighbourhood of the vacancy due to its large electron affinity, and raises the barrier of the carburisation pathway. Still, a full comparative study between the clean surface and the vacancy-defected surface reveals that the complete process of carburisation, starting from adsorption to subsurface diffusion of C, is more favourable in the vicinity of a vacancy defect.

  2. Accurate prediction of defect properties in density functional supercell calculations

    International Nuclear Information System (INIS)

    Lany, Stephan; Zunger, Alex

    2009-01-01

    The theoretical description of defects and impurities in semiconductors is largely based on density functional theory (DFT) employing supercell models. The literature discussion of uncertainties that limit the predictivity of this approach has focused mostly on two issues: (1) finite-size effects, in particular for charged defects; (2) the band-gap problem in local or semi-local DFT approximations. We here describe how finite-size effects (1) in the formation energy of charged defects can be accurately corrected in a simple way, i.e. by potential alignment in conjunction with a scaling of the Madelung-like screened first order correction term. The factor involved with this scaling depends only on the dielectric constant and the shape of the supercell, and quite accurately accounts for the full third order correction according to Makov and Payne. We further discuss in some detail the background and justification for this correction method, and also address the effect of the ionic screening on the magnitude of the image charge energy. In regard to (2) the band-gap problem, we discuss the merits of non-local external potentials that are added to the DFT Hamiltonian and allow for an empirical band-gap correction without significantly increasing the computational demand over that of standard DFT calculations. In combination with LDA + U, these potentials are further instrumental for the prediction of polaronic defects with localized holes in anion-p orbitals, such as the metal-site acceptors in wide-gap oxide semiconductors

  3. Characterizing the geometric and electronic structure of defects in the "29" copper surface oxide

    Science.gov (United States)

    Therrien, Andrew J.; Hensley, Alyssa J. R.; Zhang, Renqin; Pronschinske, Alex; Marcinkowski, Matthew D.; McEwen, Jean-Sabin; Sykes, E. Charles H.

    2017-12-01

    The geometric and electronic structural characterization of thin film metal oxides is of fundamental importance to many fields such as catalysis, photovoltaics, and electrochemistry. Surface defects are also well known to impact a material's performance in any such applications. Here, we focus on the "29" oxide Cu2O/Cu(111) surface and we observe two common structural defects which we characterize using scanning tunneling microscopy/spectroscopy and density functional theory. The defects are proposed to be O vacancies and Cu adatoms, which both show unique topographic and spectroscopic signatures. The spatially resolved electronic and charge state effects of the defects are investigated, and implications for their reactivity are given.

  4. Usage of analytical diagnostics when evaluating functional surface material defects

    Directory of Open Access Journals (Sweden)

    R. Frischer

    2015-10-01

    Full Text Available There are occurring defects due to defects mechanisms on parts of production devices surfaces. Outer defects pronouncement is changing throw the time with unequal speed. This variability of defect’s mechanism development cause that is impossible to evaluate technical state of the device in any moment, without the necessary underlying information. Proposed model is based on analytical diagnostics basis. Stochastic model with usage of Weibull probability distribution can assign probability of function surface defect occurrence on the operational information in any moment basis. The knowledge of defect range limiting moment, then enable when and in what range will be necessary to make renewal.

  5. Native defects in oxide semiconductors: a density functional approach.

    Science.gov (United States)

    Oba, Fumiyasu; Choi, Minseok; Togo, Atsushi; Seko, Atsuto; Tanaka, Isao

    2010-09-29

    We report a semilocal and hybrid Hartree-Fock density functional study of native defects in three oxide semiconductors: ZnO, SrTiO(3), and SnO. The defect that is responsible for the n-type conductivity of ZnO has been debated, in which the O vacancy, Zn interstitial, their complexes, and residual H impurity are considered candidates. Our results indicate that the O vacancy induces a deep and localized in-gap state, whereas the Zn interstitial is a shallow donor and hence can be a source of the carriers. In view of the formation energies, the O vacancy is likely to form with a substantial concentration under O-poor conditions, but the Zn interstitial is unlikely. We thus propose that the O vacancy is relevant to the nonstoichiometry of ZnO and that a source other than the native defects, such as the H impurity, needs to be considered for the n-type conductivity. For SrTiO(3), the O vacancy and its complexes have been regarded as the origins of some of the remarkable electrical and optical properties. We suggest significant roles of the Ti antisite for a new insight into the defect-induced properties. Two types of Ti antisite, both of which are off-centered from the Sr site but toward different directions, exhibit low formation energies under Ti-rich conditions as does the O vacancy. They can explain optical properties such as visible-light emission, deep-level absorption, and the ferroelectricity observed in reduced SrTiO(3). As an example of p-type conductors, SnO has been investigated with a focus on the acceptor-like native defects. Under O-rich conditions, the Sn vacancy and O interstitial are found to be energetically favorable. The Sn vacancy induces shallow acceptor levels and can therefore be a source of carriers. The O interstitial shows no in-gap levels and hence it is inactive in terms of the carrier generation and compensation. However, this defect is a key to the understanding of the structures of intermediate compounds between SnO and SnO(2).

  6. Vision-based surface defect inspection for thick steel plates

    Science.gov (United States)

    Yun, Jong Pil; Kim, Dongseob; Kim, KyuHwan; Lee, Sang Jun; Park, Chang Hyun; Kim, Sang Woo

    2017-05-01

    There are several types of steel products, such as wire rods, cold-rolled coils, hot-rolled coils, thick plates, and electrical sheets. Surface stains on cold-rolled coils are considered defects. However, surface stains on thick plates are not considered defects. A conventional optical structure is composed of a camera and lighting module. A defect inspection system that uses a dual lighting structure to distinguish uneven defects and color changes by surface noise is proposed. In addition, an image processing algorithm that can be used to detect defects is presented in this paper. The algorithm consists of a Gabor filter that detects the switching pattern and employs the binarization method to extract the shape of the defect. The optics module and detection algorithm optimized using a simulator were installed at a real plant, and the experimental results conducted on thick steel plate images obtained from the steel production line show the effectiveness of the proposed method.

  7. Quantitative analysis of visible surface defect risk in tablets during film coating using terahertz pulsed imaging.

    Science.gov (United States)

    Niwa, Masahiro; Hiraishi, Yasuhiro

    2014-01-30

    Tablets are the most common form of solid oral dosage produced by pharmaceutical industries. There are several challenges to successful and consistent tablet manufacturing. One well-known quality issue is visible surface defects, which generally occur due to insufficient physical strength, causing breakage or abrasion during processing, packaging, or shipping. Techniques that allow quantitative evaluation of surface strength and the risk of surface defect would greatly aid in quality control. Here terahertz pulsed imaging (TPI) was employed to evaluate the surface properties of core tablets with visible surface defects of varying severity after film coating. Other analytical methods, such as tensile strength measurements, friability testing, and scanning electron microscopy (SEM), were used to validate TPI results. Tensile strength and friability provided no information on visible surface defect risk, whereas the TPI-derived unique parameter terahertz electric field peak strength (TEFPS) provided spatial distribution of surface density/roughness information on core tablets, which helped in estimating tablet abrasion risk prior to film coating and predicting the location of the defects. TPI also revealed the relationship between surface strength and blending condition and is a nondestructive, quantitative approach to aid formulation development and quality control that can reduce visible surface defect risk in tablets. Copyright © 2013 Elsevier B.V. All rights reserved.

  8. Various categories of defects after surface alloying induced by high current pulsed electron beam irradiation

    International Nuclear Information System (INIS)

    Luo, Dian; Tang, Guangze; Ma, Xinxin; Gu, Le; Sun, Mingren; Wang, Liqin

    2015-01-01

    Highlights: • Four kinds of defects are found during surface alloying by high current electron beam. • Exploring the mechanism how these defects appear after irradiation. • Increasing pulsing cycles will help to get good surface quality. • Choosing proper energy density will increase surface quality. - Abstract: High current pulsed electron beam (HCPEB) is an attractive advanced materials processing method which could highly increase the mechanical properties and corrosion resistance. However, how to eliminate different kinds of defects during irradiation by HCPEB especially in condition of adding new elements is a challenging task. In the present research, the titanium and TaNb-TiW composite films was deposited on the carburizing steel (SAE9310 steel) by DC magnetron sputtering before irradiation. The process of surface alloying was induced by HCPEB with pulse duration of 2.5 μs and energy density ranging from 3 to 9 J/cm 2 . Investigation of the microstructure indicated that there were several forms of defects after irradiation, such as surface unwetting, surface eruption, micro-cracks and layering. How the defects formed was explained by the results of electron microscopy and energy dispersive spectroscopy. The results also revealed that proper energy density (∼6 J/cm 2 ) and multi-number of irradiation (≥50 times) contributed to high quality of alloyed layers after irradiation

  9. Surface current density K: an introduction

    DEFF Research Database (Denmark)

    McAllister, Iain Wilson

    1991-01-01

    The author discusses the vector surface of current density K used in electrical insulation studies. K is related to the vector tangential electric field Kt at the surface of a body by the vector equation K=ΓE t where Γ represents the surface conductivity. The author derives a surface continuity...

  10. DETERMINATION OF SURFACE CHARGE DENSITY OF α ...

    African Journals Online (AJOL)

    a

    dissociation of these groups, result into a pH dependent surface charge whose density can be measured by acid-base titration. The surface charge density determined by such method is essentially measured relative to the unknown condition of the oxide/liquid interface prior to reagent addition (i.e. at the point of zero ...

  11. Fermi-level pinning through defects at GaAs/oxide interfaces: A density functional study

    Science.gov (United States)

    Colleoni, Davide; Miceli, Giacomo; Pasquarello, Alfredo

    2015-09-01

    Using density functional calculations, we study a set of candidate defects for Fermi-level pinning at GaAs/oxide interfaces. The set of considered defects comprises both bulklike and interfacial defects, including As antisites, Ga and As dangling bonds, the As-As dimer/dangling bond defect, and several defect complexes. The defects are generated within atomistic model structures representing the GaAs /Al2O3 interface. Formation energies of bulklike defects are obtained and compared with those of corresponding bulk defects, while interfacial defects are studied through their relative defect energies. Finite-size corrections to the defect energies are applied through a scheme that accounts for the interfacial geometry of our models. Defect levels are defined as thermodynamic transition levels between different charge states and are calculated for all considered defects. Through an alignment procedure based on hybrid functional calculations, the defect levels are then positioned within the calculated band gap of GaAs that reproduces the experimental one, thereby enabling direct comparisons with the experimental density of defect states. Our study shows that several As-related defects show a similar amphoteric bistability between an As-As dimer state and a configuration with two doubly occupied As dangling bonds. The associated charge transition levels generally lie in the midgap region, in accord with experimental observations. This mechanism is proposed as the origin of the observed Fermi-level pinning at GaAs/oxide interfaces.

  12. Ultrasonic examination of defects close to the outer surface

    International Nuclear Information System (INIS)

    Benoist, P.; Serre, M.; Champigny, F.

    1986-11-01

    During the examination of a pressurized water reactor vessel with an in Service Inspection Machine (MIS), various welds are scanned with immersion ultrasonic focused transducers from the inside of the vessel. Defects close to the outer surface are sometimes detected, and sizing with the successive 6 dB drop method leads to oversize some indications; this is caused by various reflections on the outer wall; the corner echo is of particular importance here. CEA and EDF have started an experimental program in order to study the response of volumetric and planar defects located near the outer surface. We present here the first results obtained with artificial defects. 2 refs

  13. Does low surface brightness mean low density?

    NARCIS (Netherlands)

    deBlok, WJG; McGaugh, SS

    1996-01-01

    We compare the dynamical properties of two galaxies at identical positions on the Tully-Fisher relation, but with different surface brightnesses. We find that the low surface brightness galaxy UGC 128 has a higher mass-to-light ratio, and yet has lower mass densities than the high surface brightness

  14. Density and surface tension of ionic liquids.

    Science.gov (United States)

    Kolbeck, C; Lehmann, J; Lovelock, K R J; Cremer, T; Paape, N; Wasserscheid, P; Fröba, A P; Maier, F; Steinrück, H-P

    2010-12-30

    We measured the density and surface tension of 9 bis[(trifluoromethyl)sulfonyl]imide ([Tf(2)N](-))-based and 12 1-methyl-3-octylimidazolium ([C(8)C(1)Im](+))-based ionic liquids (ILs) with the vibrating tube and the pendant drop method, respectively. This comprehensive set of ILs was chosen to probe the influence of the cations and anions on density and surface tension. When the alkyl chain length in the [C(n)C(1)Im][Tf(2)N] series (n = 1, 2, 4, 6, 8, 10, 12) is increased, a decrease in density is observed. The surface tension initially also decreases but reaches a plateau for alkyl chain lengths greater than n = 8. Functionalizing the alkyl chains with ethylene glycol groups results in a higher density as well as a higher surface tension. For the dependence of density and surface tension on the chemical nature of the anion, relations are only found for subgroups of the studied ILs. Density and surface tension values are discussed with respect to intermolecular interactions and surface composition as determined by angle-resolved X-ray photoelectron spectroscopy (ARXPS). The absence of nonvolatile surface-active contaminants was proven by ARXPS.

  15. Automatic inspection of surface defects in die castings after machining

    Directory of Open Access Journals (Sweden)

    S. J. Świłło

    2011-07-01

    Full Text Available A new camera based machine vision system for the automatic inspection of surface defects in aluminum die casting was developed by the authors. The problem of surface defects in aluminum die casting is widespread throughout the foundry industry and their detection is of paramount importance in maintaining product quality. The casting surfaces are the most highly loaded regions of materials and components. Mechanical and thermal loads as well as corrosion or irradiation attacks are directed primarily at the surface of the castings. Depending on part design and processing techniques, castings may develop surface discontinuities such as cracks or tears, inclusions due to chemical reactions or foreign material in the molten metal, and pores that greatly influence the material ability to withstand these loads. Surface defects may act as a stress concentrator initiating a fracture point. If a pressure is applied in this area, the casting can fracture. The human visual system is well adapted to perform in areas of variety and change; the visual inspection processes, on the other hand, require observing the same type of image repeatedly to detect anomalies. Slow, expensive, erratic inspection usually is the result. Computer based visual inspection provides a viable alternative to human inspectors. Developed by authors machine vision system uses an image processing algorithm based on modified Laplacian of Gaussian edge detection method to detect defects with different sizes and shapes. The defect inspection algorithm consists of three parameters. One is a parameter of defects sensitivity, the second parameter is a threshold level and the third parameter is to identify the detected defects size and shape. The machine vision system has been successfully tested for the different types of defects on the surface of castings.

  16. Auto-oscillations of temperature and defect density in impure crystals under irradiation

    International Nuclear Information System (INIS)

    Selishchev, P.A.; Sugakov, V.I.

    1990-01-01

    Appearance of auto-oscillations in temperature and defect density of impurity crystals under irradiation is studied. It is shown that at certain critical parameters stationary distribution of temperature and defect density of the sample irradiated becomes unstable as regards the formation of temporal dissipative structures: auto-oscillations of temperature and defect density. Critical parameters are determined (the rate of defect formation, temperature of crystal environment, etc.) and the frequency of appearing auto-oscillations, its dependence on irradiation conditions and crystal properties are found

  17. Differentiating defects in red oak lumber by discriminant analysis using color, shape, and density

    Science.gov (United States)

    B. H. Bond; D. Earl Kline; Philip A. Araman

    2002-01-01

    Defect color, shape, and density measures aid in the differentiation of knots, bark pockets, stain/mineral streak, and clearwood in red oak, (Quercus rubra). Various color, shape, and density measures were extracted for defects present in color and X-ray images captured using a color line scan camera and an X-ray line scan detector. Analysis of variance was used to...

  18. Predicting internal red oak (Quercus rubra) log defect features using surface defect defect measurements

    Science.gov (United States)

    R. Edward. Thomas

    2013-01-01

    Determining the defects located within a log is crucial to understanding the tree/log resource for efficient processing. However, existing means of doing this non-destructively requires the use of expensive x-ray/CT (computerized tomography), MRI (magnetic resonance imaging), or microwave technology. These methods do not lend themselves to fast, efficient, and cost-...

  19. Surface defect indices and 2d-4d BPS states

    Science.gov (United States)

    Córdova, Clay; Gaiotto, Davide; Shao, Shu-Heng

    2017-12-01

    We conjecture a formula for the Schur index of four-dimensional N=2 theories coupled to (2, 2) surface defects in terms of the 2 d-4 d BPS spectrum in the Coulomb phase of the theory. The key ingredient in our conjecture is a refined 2 d-4 d wall-crossing invariant, which we also formulate. Our result intertwines recent conjectures expressing the four-dimensional Schur index in terms of infrared BPS particles, with the Cecotti-Vafa formula for limits of the elliptic genus in terms of two-dimensional BPS solitons. We extend our discussion to framed 2 d-4 d BPS states, and use this to demonstrate a general relationship between surface defect indices and line defect indices. We illustrate our results in the example of su(2) super Yang-Mills coupled to the ℂℙ1 sigma model defect.

  20. Nitrogen-vacancy defects near the C(100)-(2 × 1) diamond surface

    Science.gov (United States)

    Ponomarev, O. V.; Ryazanova, A. I.; Lvova, N. A.

    2018-01-01

    Our study provides the results of quantum-chemical calculations of nitrogen-vacancy complexes on the clean and hydrogenated C(100)-(2 × 1) diamond surface with varying positions of the complexes in six near-surface layers. It was found that the most stable negatively charged NV center is a complex consisting of an impurity defect in the fourth layer and a vacancy in the third layer under the dimer row. It is shown that the spin density distribution for such a defect is similar to the distribution for a NV complex in the bulk of diamond.

  1. Quantitative evaluation of die casting surface defect severity by analyzing surface height

    Directory of Open Access Journals (Sweden)

    Yan Xu

    2017-11-01

    Full Text Available It is necessary in factories to assess the severity of the surface defects of castings, as a slight surface defect will be taken as qualified when it brings no bad effect or it can be removed by the subsequent processing. In practical production, professional technicians visually inspect the surface defect severity according to their individual experience. Therefore, it is difficult for them to maintain the same standard and accuracy in the subjective, tedious and labor-intensive work. Recently, image processing techniques based on optical images have been applied to achieve better accuracy and high efficiency. Unfortunately, optical images cannot directly quantify surface depth, which works as a crucial factor in the practical assessment of surface defect severity. The surface roughness evaluation algorithm, which takes into account of both area and depth information of the assessed surface, was applied to directly characterize surface defect severity based on surface asperity rather than optical image. The results using standard casting pieces show that surface defect severity has no apparent dependence on surface roughness. However, the subsequent results show that the root-mean-squared-deviation (RMSD of surface gradient of flow line defects positively correlates with the increase of defect severity. The other types of defect do not present such tendency. Thus, practical workpieces with flow line defects on the surface were used to verify the universality of this tendency. The results show that surface roughness of an unqualified workpiece is larger than that of a qualified workpiece after surface slope adjustment, but presents no obvious coincidence before the adjustment. In contrast, the RMSD of an unqualified workpiece, no matter before or after the adjustment, is larger than that of a qualified one.

  2. ADE spectral networks and decoupling limits of surface defects

    Energy Technology Data Exchange (ETDEWEB)

    Longhi, Pietro [Department of Physics and Astronomy, Uppsala university,Uppsala (Sweden); Park, Chan Y. [NHETC and Department of Physics and Astronomy, Rutgers University,New Brunswick, NJ (United States)

    2017-02-03

    We study vacua and BPS spectra of canonical surface defects of class S theories in different decoupling limits using ADE spectral networks. In some regions of the IR moduli spaces of these 2d-4d systems, the mixing between 2d and 4d BPS states is suppressed, and the spectrum of 2d-4d BPS states becomes that of a 2d N=(2,2) theory. For some decoupling limits, we identify the 2d theories describing the surface defects with nonlinear sigma models and coset models that have been previously studied. We also study certain cases where the decoupling limit of a surface defect exhibits a set of vacua and a BPS spectrum that appear to be entirely new. A detailed analysis of these spectra and their wall-crossing behavior is performed.

  3. Surface-defect induced modifications in the optical properties of α-MnO2 nanorods

    International Nuclear Information System (INIS)

    John, Reenu Elizabeth; Chandran, Anoop; Thomas, Marykutty; Jose, Joshy; George, K.C.

    2016-01-01

    Graphical abstract: - Highlights: • Alpha-MnO 2 nanorods are prepared by chemical method. • Difference in surface defect density is achieved. • Characterized using XRD, Rietveld, XPS, EDS, HR-TEM, BET, UV–vis absorption spectroscopy and PL spectroscopy. • Explains the bandstructure modification due to Jahn–Teller distortions using crystal field theory. • Modification in the intensity of optical emissions related to defect levels validates the concept of surface defect induced tuning of optical properties. - Abstract: The science of defect engineering via surface tuning opens a new route to modify the inherent properties of nanomaterials for advanced functional and practical applications. In this work, two independent synthesis methods (hydrothermal and co-precipitation) are adopted to fabricate α-MnO 2 nanorods with different defect structures so as to understand the effect of surface modifications on their optical properties. The crystal structure and morphology of samples are investigated with the aid of X-ray diffraction (XRD) and high resolution transmission electron microscopy (HRTEM). Atomic composition calculated from energy dispersive spectroscopy (EDS) confirms non-stoichiometry of the samples. The surface properties and chemical environment are thoroughly studied using X-ray photoelectron spectroscopy (XPS) and Brunauer–Emmett–Teller (BET) analysis. Bond angle variance and bond valence sum are determined to validate distortions in the basic MnO 6 octahedron. The surface studies indicate that the concentration of Jahn–Teller manganese (III) (Mn 3+ ) ion in the samples differ from each other which results in their distinct properties. Band structure modifications due to Jahn–Teller distortion are examined with the aid of ultraviolet–visible (UV) reflectance and photoluminescence (PL) studies. The dual peaks obtained in derivative spectrum conflict the current concept on the bandgap energy of MnO 2 . These studies suggest that

  4. Discrete surface state related to nitrogen-vacancy defect on plasma-treated GaN surfaces

    OpenAIRE

    Hashizume, Tamotsu; Nakasaki, Ryusuke

    2002-01-01

    Detailed studies on the defect-related surface states of plasma-exposed n-GaN surfaces were carried out. An anomalous flat portion appeared in the metal–insulator–semiconductor capacitance–voltage characteristics for the sample exposed to H2 plasma, corresponding to a localized peak at EC–0.5 eV in the surface state density distribution. Atomic-force microscope and x-ray photoemission studies revealed the formation of Ga droplets on H2-plasma-treated GaN surfaces, caused by the desorption of ...

  5. Fracture Resistance, Surface Defects and Structural Strength of Glass

    NARCIS (Netherlands)

    Rodichev, Y.M.; Veer, F.A.

    2010-01-01

    This paper poses the theory that the fracture resistance of basic float glass is dependent on it physicochemical properties and the surface defects fonned under the float glass production, glass processing and handling at the service conditions compose the aggregate basis for structural glass

  6. Deep convolutional neural networks for detection of rail surface defects

    NARCIS (Netherlands)

    Faghih Roohi, S.; Hajizadeh, S.; Nunez Vicencio, Alfredo; Babuska, R.; De Schutter, B.H.K.; Estevez, Pablo A.; Angelov, Plamen P.; Del Moral Hernandez, Emilio

    2016-01-01

    In this paper, we propose a deep convolutional neural network solution to the analysis of image data for the detection of rail surface defects. The images are obtained from many hours of automated video recordings. This huge amount of data makes it impossible to manually inspect the images and

  7. Advanced metrology of surface defects measurement for aluminum die casting

    Directory of Open Access Journals (Sweden)

    D. Myszka

    2011-07-01

    Full Text Available The scientific objective of the research is to develop a strategy to build computer based vision systems for inspection of surface defects inproducts, especially discontinuities which appear in castings after machining. In addition to the proposed vision inspection method theauthors demonstrates the development of the advanced computer techniques based on the methods of scanning to measure topography ofsurface defect in offline process control. This method allow to identify a mechanism responsible for the formation of casting defects. Also,the method allow investigating if the, developed vision inspection system for identification of surface defects have been correctlyimplemented for an online inspection. Finally, in order to make casting samples with gas and shrinkage porosity defects type, the LGT gas meter was used . For this task a special camera for a semi-quantitative assessment of the gas content in aluminum alloy melts, using a Straube-Pfeiffer method was used. The results demonstrate that applied solution is excellent tool in preparing for various aluminum alloysthe reference porosity samples, identified next by the computer inspection system.

  8. Adsorption Study of a Water Molecule on Vacancy-Defected Nonpolar CdS Surfaces

    Science.gov (United States)

    2017-01-01

    A detailed understanding of the water–semiconductor interface is of major importance for elucidating the molecular interactions at the photocatalyst’s surface. Here, we studied the effect of vacancy defects on the adsorption of a water molecule on the (101̅0) and (112̅0) CdS surfaces, using spin-polarized density functional theory. We observed that the local spin polarization did not persist for most of the cationic vacancies on the surfaces, unlike in bulk, owing to surface reconstructions caused by displaced S atoms. This result suggests that cationic vacancies on these surfaces may not be the leading cause of the experimentally observed magnetism in CdS nanostructures. The surface vacancies are predominantly nonmagnetic except for one case, where a magnetic cationic vacancy is relatively stable due to constraints posed by the (101̅0) surface geometry. At this particular magnetic defect site, we found a very strong interaction with the H2O molecule leading to a case of chemisorption, where the local spin polarization vanishes concurrently. At the same defect site, adsorption of an O2 molecule was also simulated, and the results were found to be consistent with experimental electron paramagnetic resonance findings for powdered CdS. The anion vacancies on these surfaces were always found to be nonmagnetic and did not affect the water adsorption at these surfaces. PMID:28539988

  9. Surface defect states in MBE-grown CdTe layers

    Energy Technology Data Exchange (ETDEWEB)

    Olender, Karolina; Wosinski, Tadeusz; Fronc, Krzysztof; Tkaczyk, Zbigniew; Chusnutdinow, Sergij; Karczewski, Grzegorz [Institute of Physics, Polish Academy of Sciences, 02-668 Warsaw (Poland)

    2014-02-21

    Semiconductor surface plays an important role in the technology of semiconductor devices. In the present work we report results of our deep-level transient spectroscopy (DLTS) investigations of surface defect states in nitrogen doped p-type CdTe layers grown by the molecular-beam epitaxy technique. We observed a deep-level trap associated with surface states, with the activation energy for hole emission of 0.33 eV. DLTS peak position in the spectra for this trap, and its ionization energy, strongly depend on the electric field. Our measurements allow to determine a mechanism responsible for the enhancement of hole emission rate from the traps as the phonon-assisted tunnel effect. Density of surface defect states significantly decreased as a result of passivation in ammonium sulfide. Capacitance-voltage measurements confirmed the results obtained by the DLTS technique.

  10. Scattered surface charge density: A tool for surface characterization

    KAUST Repository

    Naydenov, Borislav

    2011-11-28

    We demonstrate the use of nonlocal scanning tunneling spectroscopic measurements to characterize the local structure of adspecies in their states where they are significantly less perturbed by the probe, which is accomplished by mapping the amplitude and phase of the scattered surface charge density. As an example, we study single-H-atom adsorption on the n-type Si(100)-(4 × 2) surface, and demonstrate the existence of two different configurations that are distinguishable using the nonlocal approach and successfully corroborated by density functional theory. © 2011 American Physical Society.

  11. Numerical simulation of directivity for angle probe and surface defect

    International Nuclear Information System (INIS)

    Nam, Young Hyun

    1995-01-01

    An ultrasonic testing uses the directivity of the ultrasonic wave which propagates in one direction. The directivity is expressed as the relationship between the propagate direction and i ts sound pressure. This paper studied the directivity of shear waves emitted from angle probes and scattered from surface defects by using visualization method. These experimental results were compared with the theory which was based on the continuous wave. The applicability of continuous wave theory was discussed in terms of the parameter d/λ where d is transducer or defect size and λ is the wavelength. In the case of angle probes, the experimental results show good agreement with theoretical directivity on the principal lobe. When defect size was smaller than the wavelengths, clear directivity in the reflected wave was observed. In the case of the same ratio of defect size to wavelength, the directivity of reflected waves from the defect show almost the same directivity in spite of frequency differences. When the d/λ is greater than 1.5, measured directivities almost agreed with the theoretical one.

  12. High contact angle hysteresis of superhydrophobic surfaces: Hydrophobic defects

    Science.gov (United States)

    Chang, Feng-Ming; Hong, Siang-Jie; Sheng, Yu-Jane; Tsao, Heng-Kwong

    2009-08-01

    A typical superhydrophobic surface is essentially nonadhesive and exhibits very low water contact angle (CA) hysteresis, so-called Lotus effect. However, leaves of some plants such as scallion and garlic with an advancing angle exceeding 150° show very serious CA hysteresis. Although surface roughness and epicuticular wax can explain the very high advancing CA, our analysis indicates that the unusual hydrophobic defect, diallyl disulfide, is the key element responsible for contact line pinning on allium leaves. After smearing diallyl disulfide on an extended polytetrafluoroethylene (PTFE) film, which is originally absent of CA hysteresis, the surface remains superhydrophobic but becomes highly adhesive.

  13. Inspecting rapidly moving surfaces for small defects using CNN cameras

    Science.gov (United States)

    Blug, Andreas; Carl, Daniel; Höfler, Heinrich

    2013-04-01

    A continuous increase in production speed and manufacturing precision raises a demand for the automated detection of small image features on rapidly moving surfaces. An example are wire drawing processes where kilometers of cylindrical metal surfaces moving with 10 m/s have to be inspected for defects such as scratches, dents, grooves, or chatter marks with a lateral size of 100 μm in real time. Up to now, complex eddy current systems are used for quality control instead of line cameras, because the ratio between lateral feature size and surface speed is limited by the data transport between camera and computer. This bottleneck is avoided by "cellular neural network" (CNN) cameras which enable image processing directly on the camera chip. This article reports results achieved with a demonstrator based on this novel analogue camera - computer system. The results show that computational speed and accuracy of the analogue computer system are sufficient to detect and discriminate the different types of defects. Area images with 176 x 144 pixels are acquired and evaluated in real time with frame rates of 4 to 10 kHz - depending on the number of defects to be detected. These frame rates correspond to equivalent line rates on line cameras between 360 and 880 kHz, a number far beyond the available features. Using the relation between lateral feature size and surface speed as a figure of merit, the CNN based system outperforms conventional image processing systems by an order of magnitude.

  14. Investigation of Near-Surface Defects Induced by Spike Rapid Thermal Annealing in c-SILICON Solar Cells

    Science.gov (United States)

    Liu, Guodong; Ren, Pan; Zhang, Dayong; Wang, Weiping; Li, Jianfeng

    2016-01-01

    The defects induced by a spike rapid thermal annealing (RTA) process in crystalline silicon (c-Si) solar cells were investigated by the photoluminescence (PL) technique and the transmission electron microscopy (TEM), respectively. Dislocation defects were found to form in the near-surface junction region of the monocrystalline Si solar cell after a spike RTA process was performed at 1100∘C. Photo J-V characteristics were measured on the Si solar cell before and after the spike RTA treatments to reveal the effects of defects on the Si cell performances. In addition, the Silvaco device simulation program was used to study the effects of defects density on the cell performances by fitting the experimental data of RTA-treated cells. The results demonstrate that there was an obvious degradation in the Si solar cell performances when the defect density after the spike RTA treatment was above 1×1013cm-3.

  15. Fracture Resistance, Surface Defects and Structural Strength of Glass

    OpenAIRE

    Rodichev, Y.M.; Veer, F.A.

    2010-01-01

    This paper poses the theory that the fracture resistance of basic float glass is dependent on it physicochemical properties and the surface defects fonned under the float glass production, glass processing and handling at the service conditions compose the aggregate basis for structural glass strength assessment. The effect of loading conditions, constructional and technological factors on the engineering strength of glass can be evaluated in certain cases using fracture mechanics with inform...

  16. Industrial online surface defects detection in continuous casting hot slabs

    Science.gov (United States)

    Alvarez, Ignacio; Marina, Jorge; Enguita, Jose Maria; Fraga, Cesar; Garcia, Ricardo

    2009-06-01

    Early surface defects inspection in hot steel products is a difficult task, but can help to reduce significantly production costs. This is the case of steel slabs when they are produced in the continuous casting line. Conoscopic holography phase-based long stand-off profilometers have shown to be a great tool for this kind of inspection, and a breakthrough system based on them is being used for more than 2 years in production conditions with high reliability and economical impact. This paper presents the results of this system and the challenges it has overcome: hot material up to 900°C, dust, scale over the inspected surface.

  17. NEW CONCEPTS AND TEST METHODS OF CURVE PROFILE AREA DENSITY IN SURFACE: ESTIMATION OF AREAL DENSITY ON CURVED SPATIAL SURFACE

    OpenAIRE

    Hong Shen

    2011-01-01

    The concepts of curve profile, curve intercept, curve intercept density, curve profile area density, intersection density in containing intersection (or intersection density relied on intersection reference), curve profile intersection density in surface (or curve intercept intersection density relied on intersection of containing curve), and curve profile area density in surface (AS) were defined. AS expressed the amount of curve profile area of Y phase in the unit containing surface area, S...

  18. Magnetite Fe3O4 (111) Surfaces: Impact of Defects on Structure, Stability, and Electronic Properties

    KAUST Repository

    Noh, Jung Hyun

    2015-08-04

    We present a comprehensive investigation, via first-principles density functional theory (DFT) calculations, of various surface terminations of magnetite, Fe3O4 (111), a major iron oxide which has also a number of applications in electronics and spintronics. We compare the thermodynamic stability and electronic structure among the different surfaces terminations. Interestingly, we find that surfaces modified with point defects and adatoms can be more stable than bulk-like terminations. These surfaces show different surface chemistry, electronic structures and distinctive spin polarization features near the Fermi level from those previously considered in the literature. Our studies provide an atomic level insight for magnetite surfaces, which is a necessary step to understanding their interfaces with organic layers in OLED and spintronic devices.

  19. VV and VO2 defects in silicon studied with hybrid density functional theory

    KAUST Repository

    Christopoulos, Stavros Richard G

    2014-12-07

    The formation of VO (A-center), VV and VO2 defects in irradiated Czochralski-grown silicon (Si) is of technological importance. Recent theoretical studies have examined the formation and charge states of the A-center in detail. Here we use density functional theory employing hybrid functionals to analyze the formation of VV and VO2 defects. The formation energy as a function of the Fermi energy is calculated for all possible charge states. For the VV and VO2 defects double negatively charged and neutral states dominate, respectively.

  20. Prospects of closed-circuit television in detecting surface defects

    International Nuclear Information System (INIS)

    Kaisler, L. et al.

    The use is discussed of closed-circuit television for optical in-service testing of surface defects of nuclear reactors. Experience gained by UJV Rez with in-service testing of the WWR-S reactor is briefly reported. Main attention is devoted to recognizability of defects and to determining the fundamental conditions of the applicability and limitations of the closed-circuit television method. In experiments, resolution of the method was tested and the role of the human factor was assessed in evaluating the results. The need was stressed of thorough training of operators. Based on the experiments conducted, considerations are presented regarding modifications of the individual elements of the tv chain aimed at improved quality of information and a limited role of the observer. (B.S.)

  1. Analysis of defects near the surface and the interface of semiconductors by monoenergetic positron beam

    International Nuclear Information System (INIS)

    Uedono, Akira; Tanigawa, Shoichiro

    1989-01-01

    A monoenergetic low-speed positron beam line is constructed and a study is made on defects near the surface and the interface of semiconductors by using the beam line. Sodium-22 is used as beam source. Ion implantation, though being an essential technique for semiconductor integrated circuit production, can introduce lattice defects, affecting the yield and reliability of the resultant semiconductor devices. Some observations are made on the dependence of the Doppler broadening on the depth, and the ΔS-E relationship in P + -ion implanted SiO 2 (43nm)-Si. These observations demonstrate that monoenergetic positron beam is useful to detect hole-type defects resulting from ion implantation over a very wide range of defect density. Another study is made for the detection of defects near an interface. Positrons are expected to drift when left in an electric field with a gradient. Observations made here show that positrons can be concentrated at any desired interface by introducing an electric field intensity gradient in the oxide. This process also serves for accurate measurement of the electronic structure at the interface, and the effect of ion implantation and radiations on the interface. (N.K.)

  2. A surface defects inspection method based on multidirectional gray-level fluctuation

    Directory of Open Access Journals (Sweden)

    Yunpeng Ma

    2017-05-01

    Full Text Available Machine vision inspection technology provides an efficient tool for surface defects inspection. However, because of the multiformity of surface defects, the existing machine vision methods for surface defects inspection are limited by application scenarios. In order to improve the versatility of algorithms, and to process various kinds of images more accurately, we propose a new adaptive method for surface defect detection, named neighborhood gray-level difference method using the multidirectional gray-level fluctuation. This method changes thresholds and step values by extracting gray-level-fluctuating condition of images, and then it uses the neighborhood gray-level difference to segment defects from background. Experimental results demonstrate the effectiveness of the proposed method for inspecting different surface defects. Compared with other methods, the proposed method can be applied to inspect various surface defects, and it can provide more accurate defect segmentation results.

  3. Evolution of surface defects in platinum alloy wire under drawing

    Science.gov (United States)

    Loginov, Yu. N.; Pervukhin, A. E.; Babailov, N. A.

    2017-12-01

    The shape and chemical composition of particles polluting the surface of ultrafine wire made of the platinum Pt92.5Pd4Rh3.5 alloy has been revealed by electron microscopy and microspectral analysis. The phenomenon of the appearance of pores in the particles, which are elongated in the direction of drawing, has been discovered. The problem of calculating the stress-strain state is stated by the finite element method. After solving the problem, it is demonstrated that the appearance of additional defects is related to the proportion of stresses in the scheme of metal forming by drawing.

  4. Familial defective apolipoprotein B-100: low density lipoproteins with abnormal receptor binding

    International Nuclear Information System (INIS)

    Innerarity, T.L.; Weisgraber, K.H.; Arnold, K.S.; Mahley, R.W.; Krauss, R.M.; Vega, G.L.; Grundy, S.M.

    1987-01-01

    Previous in vivo turnover studies suggested that retarded clearance of low density lipoproteins (LDL) from the plasma of some hypercholesterolemic patients is due to LDL with defective receptor binding. The present study examined this postulate directly by receptor binding experiments. The LDL from a hypercholesterolemic patient (G.R.) displayed a reduced ability to bind to the LDL receptors on normal human fibroblasts. The G.R. LDL possessed 32% of normal receptor binding activity. Likewise, the G.R. LDL were much less effective than normal LDL in competing with 125 I-labeled normal LDL for cellular uptake and degradation and in stimulating intracellular cholesteryl ester synthesis. The defect in LDL binding appears to be due to a genetic abnormality of apolipoprotein B-100: two brothers of the proband possess LDL defective in receptor binding, whereas a third brother and the proband's son have normally binding LDL. Further, the defect in receptor binding does not appear to be associated wit an abnormal lipid composition or structure of the LDL. Normal and abnormal LDL subpopulations were partially separated from plasma of two subjects by density-gradient ultracentrifugation, a finding consistent with the presence of a normal and a mutant allele. The affected family members appear to be heterozygous for this disorder, which has been designated familial defective apolipoprotein B-100. These studies indicate that the defective receptor binding results in inefficient clearance of LDL and the hypercholesterolemia observed in these patients

  5. Dynamics of Defects and Dopants in Complex Systems: Si and Oxide Surfaces and Interfaces

    Science.gov (United States)

    Kirichenko, Taras; Yu, Decai; Banarjee, Sanjay; Hwang, Gyeong

    2004-10-01

    Fabrication of forthcoming nanometer scale electronic devices faces many difficulties including formation of extremely shallow and highly doped junctions. At present, ultra-low-energy ion implantation followed by high-temperature thermal annealing is most widely used to fabricate such ultra-shallow junctions. In the process, a great challenge lies in achieving precise control of redistribution and electrical activation of dopant impurities. Native defects (such as vacancies and interstitials) generated during implantation are known to be mainly responsible for the TED and also influence significantly the electrical activation/deactivation. Defect-dopant dynamics is rather well understood in crystalline Si and SiO2. However, little is known about their diffusion and annihilation (or precipitation) at the surfaces and interfaces, despite its growing importance in determining junction profiles as device dimensions get smaller. In this talk, we will present our density functional theory calculation results on the atomic and electronic structure and dynamical behavior of native defects and dopant-defect complexes in disordered/strained Si and oxide systems, such as i) clean and absorbent-modified Si(100) surface and subsurface layers, ii) amorphous-crystalline Si interfaces and iii) amorphous SiO2/Si interfaces. The fundamental understanding and data is essential in developing a comprehensive kinetic model for junction formation, which would contribute greatly in improving current process technologies.

  6. Fundamental aspects on ion-beam surface modification: defect production and migration processes

    International Nuclear Information System (INIS)

    Rehn, L.E.; Averback, R.S.; Okamoto, P.R.

    1984-09-01

    Ion-beam modification of metals is generating increasing scientific interest not only because it has exciting technological potential, but also because it has raised fundamental questions concerning radiation-induced diffusion processes. In addition to the implanted species, several defect production and migration mechanisms contribute to changes in the near-surface composition of an alloy during ion bombardment, e.g., atoms exchange positions via displacements and replacement sequences; preferential sputtering effects arise; radiation-enhanced diffusion and radiation-induced segregation occur. The latter two defect migration mechanisms are of particular significance since they can alter the composition to depths which are much greater than the implanted ion range. By altering various parameters such as irradiation temperature, ion mass, energy, and current density, and initial alloying distributions, a rich variety of near-surface composition profiles can be created. We have utilized changes in ion mass and energy, and irradiation temperature to distinguish defect production from defect migration effects. Experimental results are presented which provide a guide to the relative efficiencies of different mechanisms under various irradiation conditions. 46 references

  7. Assessing climate model software quality: a defect density analysis of three models

    Directory of Open Access Journals (Sweden)

    J. Pipitone

    2012-08-01

    Full Text Available A climate model is an executable theory of the climate; the model encapsulates climatological theories in software so that they can be simulated and their implications investigated. Thus, in order to trust a climate model, one must trust that the software it is built from is built correctly. Our study explores the nature of software quality in the context of climate modelling. We performed an analysis of defect reports and defect fixes in several versions of leading global climate models by collecting defect data from bug tracking systems and version control repository comments. We found that the climate models all have very low defect densities compared to well-known, similarly sized open-source projects. We discuss the implications of our findings for the assessment of climate model software trustworthiness.

  8. Point Defects in 2D and 3D Nanomaterials: A Density Functional Theory Exploration

    NARCIS (Netherlands)

    Li, W.F.

    2017-01-01

    In this thesis, a large number of point defects was studied in both 2D and 3D nanomaterials that are of utmost importance to nanoscience by means of first principles density functional theory calculations. First, we focused on the lead chalcogenide family: PbS, PbSe, and PbTe that are frequently

  9. Measured intrinsic defect density throughout the entire band gap at the Si/SiO2 interface

    Science.gov (United States)

    Sands, D.; Brunson, K. M.; Tayarani-Najaran, M. H.

    1992-08-01

    Conductance-frequency measurements down to temperatures of 100 K have been performed on both p-type and n-type silicon oxidized in dry oxygen at 900 degrees C. The metal electrode capacitors used were not given a post-metallization anneal in forming gas. This has allowed measurements of the intrinsic density of states, capture cross section, and surface potential fluctuations to within 0.06 eV of the band edges. Two peaks in the defect density at energies of 0.3 eV and 0.85 eV above the valence band are clearly visible above an asymmetric background, which rises rapidly towards the conduction band edge. The capture cross section is near constant at approximately 1016 cm2 across the gap and independent of temperature. The surface potential fluctuations reveal a peak value of approximately 70 meV centred at 0.4 eV above the valence band superimposed on a constant background of approximately 40 meV. The authors attribute the peaks in the density of states to the amphoteric trivalent silicon Pb centres. The probable causes of the asymmetric background are either the tail of a defect peak centred around the conduction band edge, or states descending from the conduction band induced by stress within the oxide.

  10. Defects in oxide surfaces studied by atomic force and scanning tunneling microscopy

    Directory of Open Access Journals (Sweden)

    Thomas König

    2011-01-01

    Full Text Available Surfaces of thin oxide films were investigated by means of a dual mode NC-AFM/STM. Apart from imaging the surface termination by NC-AFM with atomic resolution, point defects in magnesium oxide on Ag(001 and line defects in aluminum oxide on NiAl(110, respectively, were thoroughly studied. The contact potential was determined by Kelvin probe force microscopy (KPFM and the electronic structure by scanning tunneling spectroscopy (STS. On magnesium oxide, different color centers, i.e., F0, F+, F2+ and divacancies, have different effects on the contact potential. These differences enabled classification and unambiguous differentiation by KPFM. True atomic resolution shows the topography at line defects in aluminum oxide. At these domain boundaries, STS and KPFM verify F2+-like centers, which have been predicted by density functional theory calculations. Thus, by determining the contact potential and the electronic structure with a spatial resolution in the nanometer range, NC-AFM and STM can be successfully applied on thin oxide films beyond imaging the topography of the surface atoms.

  11. Defect-induced photoconductivity in layered manganese oxides: a density functional theory study.

    Science.gov (United States)

    Kwon, Kideok D; Refson, Keith; Sposito, Garrison

    2008-04-11

    Enhanced photoconductivity of layered Mn(IV)O2 containing protonated Mn(IV) vacancy defects has been recently demonstrated, suggesting new technological possibilities for photoelectric conversion based on visible light harvesting. Using spin-polarized density functional theory, we provide the first direct evidence that such defects can indeed facilitate photoconductivity by (i) reducing the band-gap energy and (ii) separating electron and hole states. Our results thus support the proposition that nanosheet MnO2 offers an attractive new material for a variety of photoconductivity applications.

  12. Phase shift reflectometry for sub-surface defect detection

    Science.gov (United States)

    Asundi, Anand; Lei, Huang; Eden, Teoh Kang Min; Sreemathy, Parthasarathy; May, Watt Sook

    2012-11-01

    Phase Shift Reflectometry has recently been seen as a novel alternative to interferometry since it can provide warpage measurement over large areas with no need for large optical components. To confirm its capability and to explore the use of this method for sub-surface defect detection, a Chinese magic mirror is used. This bronze mirror which dates back to the Chinese Han Dynasty appears at first sight to be an ordinary convex mirror. However, unlike a normal mirror, when illuminated by a beam of light, an image is formed onto a screen. It has been hypothesized that there are indentations inside the mirror which alter the path of reflected light rays and hence the reflected image. This paper explores various methods to measure these indentations. Of the methods test Phase Shift Reflectometry (PSR) was found suitable to be the most suitable both in terms of the sensitivity and the field of view.

  13. Density functional theory study of skyrmion pinning by atomic defects in MnSi

    Science.gov (United States)

    Choi, Hong Chul; Lin, Shi-Zeng; Zhu, Jian-Xin

    2016-03-01

    A magnetic skyrmion observed experimentally in chiral magnets is a topologically protected spin texture. For their unique properties, such as high mobility under current drive, skyrmions have a huge potential for applications in next-generation spintronic devices. Defects naturally occurring in magnets have profound effects on the static and dynamical properties of skyrmions. In this work we study the effect of an atomic defect on a skyrmion by performing the first-principles calculations within the density functional theory, taking MnSi as an example. By substituting one site of Mn or Si with different elements, we can tune the pinning energy. The effects of pinning by an atomic defect can be understood qualitatively within a phenomenological model.

  14. Electronic structures and adsorption configurations of gold nanoclusters on cerium oxide defect surfaces

    Science.gov (United States)

    Wang, Lu; Mei, Wai-Ning; Lawrence, Neil; Brewer, Joseph R.; Wells-Kingsbury, James; Ihrig, Marcella; Wang, Gonghua; Cheung, Chin Li; Soo, Yun-Liang

    2012-02-01

    Fluorite-structured cerium oxide (or ceria, CeO2-x, 0 fluorite-structured slab model of defective ceria with a chemical formula corresponding to CeO1.5. The optimized surface structure of this model was found to contain both surface and sub-surface OVDs, similar to those observed in our HRTEM data for low pressure activated nanoceria. Significantly, the model captures comparable reduction in the average Ce-O bond distance and also atomic coordination numbers observed in our EXAFS data. To explore the roles of Au nanoclusters, we adsorbed flat clusters of 3, 4, 9, 10, and 19 Au atoms on ceria slabs, optimized their configurations, and computed the corresponding electronic structures applying first-principle approach. Consequently, we present the density of states results to elucidate the experimentally observed optical property change and s-d hybridization.

  15. Analysis of electronic models for solar cells including energy resolved defect densities

    Energy Technology Data Exchange (ETDEWEB)

    Glitzky, Annegret

    2010-07-01

    We introduce an electronic model for solar cells including energy resolved defect densities. The resulting drift-diffusion model corresponds to a generalized van Roosbroeck system with additional source terms coupled with ODEs containing space and energy as parameters for all defect densities. The system has to be considered in heterostructures and with mixed boundary conditions from device simulation. We give a weak formulation of the problem. If the boundary data and the sources are compatible with thermodynamic equilibrium the free energy along solutions decays monotonously. In other cases it may be increasing, but we estimate its growth. We establish boundedness and uniqueness results and prove the existence of a weak solution. This is done by considering a regularized problem, showing its solvability and the boundedness of its solutions independent of the regularization level. (orig.)

  16. Density Functional Theory Calculations of Activation Energies for Carrier Capture by Defects in Semiconductors

    Science.gov (United States)

    Modine, N. A.; Wright, A. F.; Lee, S. R.

    The rate of defect-induced carrier recombination is determined by both defect levels and carrier capture cross-sections. Density functional theory (DFT) has been widely and successfully used to predict defect levels, but only recently has work begun to focus on using DFT to determine carrier capture cross-sections. Lang and Henry developed the theory of carrier-capture by multiphonon emission in the 1970s and showed that carrier-capture cross-sections differ between defects primarily due to differences in their carrier capture activation energies. We present an approach to using DFT to calculate carrier capture activation energies that does not depend on an assumed configuration coordinate and that fully accounts for anharmonic effects, which can substantially modify carrier activation energies. We demonstrate our approach for intrinisic defects in GaAs and GaN and discuss how our results depend on the choice of exchange-correlation functional and the treatment of spin polarization. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000.

  17. Micro Surface Defect Detection Method for Silicon Steel Strip Based on Saliency Convex Active Contour Model

    Directory of Open Access Journals (Sweden)

    Kechen Song

    2013-01-01

    Full Text Available Accurate detection of surface defect is an indispensable section in steel surface inspection system. In order to detect the micro surface defect of silicon steel strip, a new detection method based on saliency convex active contour model is proposed. In the proposed method, visual saliency extraction is employed to suppress the clutter background for the purpose of highlighting the potential objects. The extracted saliency map is then exploited as a feature, which is fused into a convex energy minimization function of local-based active contour. Meanwhile, a numerical minimization algorithm is introduced to separate the micro surface defects from cluttered background. Experimental results demonstrate that the proposed method presents good performance for detecting micro surface defects including spot-defect and steel-pit-defect. Even in the cluttered background, the proposed method detects almost all of the microdefects without any false objects.

  18. Enhanced charge recombination due to surfaces and twin defects in GaAs nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Brown, Evan; Sheng, Chunyang; Nakano, Aiichiro [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States); Shimamura, Kohei; Shimojo, Fuyuki [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States); Department of Physics, Kumamoto University, Kumamoto 860-8555 (Japan)

    2015-02-07

    Power conversion efficiency of gallium arsenide (GaAs) nanowire (NW) solar cells is severely limited by enhanced charge recombination (CR) at sidewall surfaces, but its atomistic mechanisms are not well understood. In addition, GaAs NWs usually contain a high density of twin defects that form a twin superlattice, but its effects on CR dynamics are largely unknown. Here, quantum molecular dynamics (QMD) simulations reveal the existence of an intrinsic type-II heterostructure at the (110) GaAs surface. Nonadiabatic quantum molecular dynamics (NAQMD) simulations show that the resulting staggered band alignment causes a photoexcited electron in the bulk to rapidly transfer to the surface. We have found orders-of-magnitude enhancement of the CR rate at the surface compared with the bulk value. Furthermore, QMD and NAQMD simulations show unique surface electronic states at alternating (111)A and (111)B sidewall surfaces of a twinned [111]-oriented GaAs NW, which act as effective CR centers. The calculated large surface recombination velocity quantitatively explains recent experimental observations and provides microscopic understanding of the underlying CR processes.

  19. Time Localisation of Surface Defects on Optical Discs

    DEFF Research Database (Denmark)

    Odgaard, Peter Fogh; Wickerhauser, M.V.

    Many have experienced problems with their Compact Disc player when a disc with a scratch or a finger print is tried played. One way to improve the playability of discs with such a defect, is to locate the defect in time and then handle it in a special way. As a consequence this time localisation...

  20. Time Localisation of Surface Defects on Optical Discs

    DEFF Research Database (Denmark)

    Odgaard, Peter Fogh; Wickerhauser, M.V.

    2004-01-01

    Many have experienced problems with their Compact Disc Player when a disc with a scratch or a fingerprint is tried played. One way to improve the playability of discs with such a defect, is to locate the defect in time and then handle it in a special way. As a consequence this time localization...

  1. Implementation of density functional embedding theory within the projector-augmented-wave method and applications to semiconductor defect states

    International Nuclear Information System (INIS)

    Yu, Kuang; Libisch, Florian; Carter, Emily A.

    2015-01-01

    We report a new implementation of the density functional embedding theory (DFET) in the VASP code, using the projector-augmented-wave (PAW) formalism. Newly developed algorithms allow us to efficiently perform optimized effective potential optimizations within PAW. The new algorithm generates robust and physically correct embedding potentials, as we verified using several test systems including a covalently bound molecule, a metal surface, and bulk semiconductors. We show that with the resulting embedding potential, embedded cluster models can reproduce the electronic structure of point defects in bulk semiconductors, thereby demonstrating the validity of DFET in semiconductors for the first time. Compared to our previous version, the new implementation of DFET within VASP affords use of all features of VASP (e.g., a systematic PAW library, a wide selection of functionals, a more flexible choice of U correction formalisms, and faster computational speed) with DFET. Furthermore, our results are fairly robust with respect to both plane-wave and Gaussian type orbital basis sets in the embedded cluster calculations. This suggests that the density functional embedding method is potentially an accurate and efficient way to study properties of isolated defects in semiconductors

  2. Using parallel computing methods to improve log surface defect detection methods

    Science.gov (United States)

    R. Edward Thomas; Liya. Thomas

    2013-01-01

    Determining the size and location of surface defects is crucial to evaluating the potential yield and value of hardwood logs. Recently a surface defect detection algorithm was developed using the Java language. This algorithm was developed around an earlier laser scanning system that had poor resolution along the length of the log (15 scan lines per foot). A newer...

  3. Pattern recognition of concrete surface cracks and defects using integrated image processing algorithms

    Science.gov (United States)

    Balbin, Jessie R.; Hortinela, Carlos C.; Garcia, Ramon G.; Baylon, Sunnycille; Ignacio, Alexander Joshua; Rivera, Marco Antonio; Sebastian, Jaimie

    2017-06-01

    Pattern recognition of concrete surface crack defects is very important in determining stability of structure like building, roads or bridges. Surface crack is one of the subjects in inspection, diagnosis, and maintenance as well as life prediction for the safety of the structures. Traditionally determining defects and cracks on concrete surfaces are done manually by inspection. Moreover, any internal defects on the concrete would require destructive testing for detection. The researchers created an automated surface crack detection for concrete using image processing techniques including Hough transform, LoG weighted, Dilation, Grayscale, Canny Edge Detection and Haar Wavelet Transform. An automatic surface crack detection robot is designed to capture the concrete surface by sectoring method. Surface crack classification was done with the use of Haar trained cascade object detector that uses both positive samples and negative samples which proved that it is possible to effectively identify the surface crack defects.

  4. Control of magnonic spectra in cobalt nanohole arrays: the effects of density, symmetry and defects

    International Nuclear Information System (INIS)

    Barman, Anjan

    2010-01-01

    Magnetic nanohole arrays are important systems for propagation of magnetic excitations and are among the potential candidates for magnonic crystals. A thorough investigation of magnonic band structures and the effect of the geometry of the array on them are important. Here, we present a systematic micromagnetic simulation study of magnonic modes in cobalt nanohole (antidot) arrays. In particular, we investigate the effects of the areal density and symmetry of the array and defects introduced in the array. The magnonic modes are strongly dependent on the density and the symmetry of the array but are weakly dependent on the defects. We have further investigated the modes in a tailored array consisting of equally wide hexagonal arrays with varying density. The magnonic spectrum of the tailored array contains additional modes above the modes of the constituent arrays due to the appearance of irregular domain structures at the regions joining arrays of two different types. This opens up the possibility of tuning the magnonic bands in magnetic nanohole arrays by careful design of the structure of the array.

  5. Manipulation of native point defect behavior in rutile TiO2 via surfaces and extended defects

    Science.gov (United States)

    Gilliard, Kandis Leslie; Seebauer, Edmund G.

    2017-11-01

    Semiconductor surfaces offer efficient pathways for exchanging native point defects with the underlying bulk. For rutile TiO2(1 1 0), isotopic self-diffusion studies of oxygen have suggested that the surface may act as a source for Oi while simultaneously acting as a sink for titanium interstitials Tii. Through self-diffusion measurements with labeled Ti as well as O, the present work develops a more complete picture of the diffusion-reaction network involving Oi and Tii, complete with the surface acting as a source for whichever elements are available from the gas phase and a sink for elements that are not. The picture points to the importance of extended defects such as platelets and crystallographic shear planes as reservoirs of Oi and Tii, acting as net sources or sinks of these species depending upon specific conditions. The results exemplify the combined roles of surfaces and extended defects in regulating point defect behavior even in macroscopic metal oxide crystals, and point to specific strategies for manipulating that behavior intentionally.

  6. DETERMINATION OF SURFACE CHARGE DENSITY OF α ...

    African Journals Online (AJOL)

    a

    . ... include manufacture of aerospace housing, automotive and jet engines and lead acid batteries. [2]. In specialised ... diameter of one hydrated ion) from the surface of the oxide (ψd) are normally measured through methods such as ...

  7. Electronic Structure of the Perylene / Zinc Oxide Interface: A Computational Study of Photoinduced Electron Transfer and Impact of Surface Defects

    KAUST Repository

    Li, Jingrui

    2015-07-29

    The electronic properties of dye-sensitized semiconductor surfaces consisting of pery- lene chromophores chemisorbed on zinc oxide via different spacer-anchor groups, have been studied at the density-functional-theory level. The energy distributions of the donor states and the rates of photoinduced electron transfer from dye to surface are predicted. We evaluate in particular the impact of saturated versus unsaturated aliphatic spacer groups inserted between the perylene chromophore and the semiconductor as well as the influence of surface defects on the electron-injection rates.

  8. Versatile Density Functionals for Computational Surface Science

    DEFF Research Database (Denmark)

    Wellendorff, Jess

    resampling techniques, thereby systematically avoiding problems with overfitting. The first ever density functional presenting both reliable accuracy and convincing error estimation is generated. The methodology is general enough to be applied to more complex functional forms with higher-dimensional fitting...... and resampling. This is illustrated by searching for meta-GGA type functionals that outperform current meta-GGAs while allowing for error estimation....

  9. Doping and defects in YBa2Cu3O7: Results from hybrid density functional theory

    KAUST Repository

    Schwingenschlögl, Udo

    2012-06-21

    Modified orbital occupation and inhomogeneous charge distribution in high-Tc oxide compounds due to doping and/or defects play a huge role for the material properties. To establish insight into the charge redistribution, we address metallic YBa2Cu3O7 in two prototypical configurations: Ca doped (hole doping) and O deficient (electron doping). By means of first principles calculations for fully relaxed structures, we evaluate the orbital occupations. We find that the change of the charge density, in particular in the CuO2 planes, shows a complex spatial pattern instead of the expected uniform (de-)population of the valence states.

  10. Histomorphometric Analysis of Periodontal Tissue Regeneration by the Use of High Density Polytetrafluoroethylen Membrane in Grade II Furcation Defects of Dogs

    Directory of Open Access Journals (Sweden)

    Raoofi S

    2015-09-01

    Full Text Available Statement of Problem: There are limited histomorphometric studies on biologic efficacy of high density tetrafluoroethylen (d-PTFE membrane. Objectives: To investigate the healing of surgically induced grade II furcation defects in dogs following the use of dense polytetrafluoroethylene as the barrier membrane and to compare the results with the contra lateral control teeth without the application of any membrane. Materials andMethods: Mandibular and maxillary 3rd premolar teeth of 18 young adult male mongrel dogs were used for the experiment. The furcation defects were created during the surgery. 5 weeks later, regenerative surgery was performed. The third premolar teeth were assigned randomly to control and test groups. In the test group, after a full thickness flap reflection, the d-PTFE membrane was placed over furcation defects. In the control group, no membrane was placed over the defect. 37 tissue blocks containing the teeth and surrounding hard and soft tissues were obtained three months post-regenerative surgery. The specimens were demineralized, serially sectioned, mounted and stained with Hematoxylin and Eosin staining technique. From each tissue block, 35-45 sections of 10 μm thickness within 60μm interval captured the entire surgically created defect. The histological images were transferred to computer and then the linear measurement ranges of the defects area, interadicular alveolar bone, epithelial attachment and coronal extension of the new cementum were done. Then, the volume and area of aforementioned parameters were calculated considering the thickness and interval of the sections. To compare the parameters between the control and test teeth, we calculated the amount of each one proportionally to the original amount of defects. Results: The mean interradicular root surface areas of original defects covered with new cementum was 74.46% and 29.59% for the membrane and control defects, respectively (p < 0.0001. Corresponding

  11. On the dependence of static flat seal efficiency to surface defects

    International Nuclear Information System (INIS)

    Ledoux, Y.; Lasseux, D.; Favreliere, H.; Samper, S.; Grandjean, J.

    2011-01-01

    We report on the role of the modal content of surface defects on static flat seal efficiency. The configuration under consideration is an annular contact between two surfaces, one holding all the defects, the other being assumed flat and infinitely rigid. The analysis is carried out on synthetic 'turned-like' surfaces generated by combinations of the first 50 vibrational eigen modes determined from modal discrete decomposition. The transmissivity of the contact, that fully characterizes the seal efficiency, is computed on the basis of a Reynolds model for incompressible flow. The dependence of the transmissivity upon the modal content of the surface defects is analyzed on a contact pressure range of common use employing a simplified deformation algorithm. Impact of the defects modal content is investigated statistically through a pair of experimental designs. It is shown that, i) the uncertainty on transmissivity, while considering a series of parts, can be drastically reduced if defect modes are well selected; ii) the transmissivity itself can be very significantly decreased when the defects modal content is conveniently controlled. While clearly indicating that the common surface roughness specification is generally not a relevant one to ensure a required seal performance, this work opens wide perspectives on the seal improvement by surface defects optimization only. - Highlights: → Computation of contact transmissivity qualifying static seal efficiency. → Statistical analysis of surface defects modal content on static flat seal. → Improvement of static flat seal efficiency. → Significant transmissivity reduction by convenient control of surface defects modes. → Drastic reduction of transmissivity uncertainty by surface defects modes selection.

  12. Interlayer vacancy defects in AA-stacked bilayer graphene: density functional theory predictions.

    Science.gov (United States)

    Vuong, A; Trevethan, T; Latham, C D; Ewels, C P; Erbahar, D; Briddon, P R; Rayson, M J; Heggie, M I

    2017-04-20

    AA-stacked graphite and closely related structures, where carbon atoms are located in registry in adjacent graphene layers, are a feature of graphitic systems including twisted and folded bilayer graphene, and turbostratic graphite. We present the results of ab initio density functional theory calculations performed to investigate the complexes that are formed from the binding of vacancy defects across neighbouring layers in AA-stacked bilayers. As with AB stacking, the carbon atoms surrounding lattice vacancies can form interlayer structures with sp 2 bonding that are lower in energy than in-plane reconstructions. The sp 2 interlayer bonding of adjacent multivacancy defects in registry creates a type of stable sp 2 bonded 'wormhole' or tunnel defect between the layers. We also identify a new class of 'mezzanine' structure characterised by sp 3 interlayer bonding, resembling a prismatic vacancy loop. The V 6 hexavacancy variant, where six sp 3 carbon atoms sit midway between two carbon layers and bond to both, is substantially more stable than any other vacancy aggregate in AA-stacked layers. Our focus is on vacancy generation and aggregation in the absence of extreme temperatures or intense beams.

  13. Interlayer vacancy defects in AA-stacked bilayer graphene: density functional theory predictions

    Science.gov (United States)

    Vuong, A.; Trevethan, T.; Latham, C. D.; Ewels, C. P.; Erbahar, D.; Briddon, P. R.; Rayson, M. J.; Heggie, M. I.

    2017-04-01

    AA-stacked graphite and closely related structures, where carbon atoms are located in registry in adjacent graphene layers, are a feature of graphitic systems including twisted and folded bilayer graphene, and turbostratic graphite. We present the results of ab initio density functional theory calculations performed to investigate the complexes that are formed from the binding of vacancy defects across neighbouring layers in AA-stacked bilayers. As with AB stacking, the carbon atoms surrounding lattice vacancies can form interlayer structures with sp 2 bonding that are lower in energy than in-plane reconstructions. The sp 2 interlayer bonding of adjacent multivacancy defects in registry creates a type of stable sp 2 bonded ‘wormhole’ or tunnel defect between the layers. We also identify a new class of ‘mezzanine’ structure characterised by sp 3 interlayer bonding, resembling a prismatic vacancy loop. The V 6 hexavacancy variant, where six sp 3 carbon atoms sit midway between two carbon layers and bond to both, is substantially more stable than any other vacancy aggregate in AA-stacked layers. Our focus is on vacancy generation and aggregation in the absence of extreme temperatures or intense beams.

  14. Biofilm Surface Density Determines Biocide Effectiveness

    Directory of Open Access Journals (Sweden)

    Sara Bas

    2017-12-01

    Full Text Available High resistance of biofilms for chemical challenges is a serious industrial and medical problem. In this work a gradient of surface covered with biofilm has been produced and correlated to the effectiveness of different commercially available oxidative biocides. The results for thin Escherichia coli biofilms grown in rich media supplemented with glucose or lactose on glass or poly methyl methacrylate surfaces indicate that the effectiveness of hydrogen peroxide or chlorine dioxide and quaternary ammonium compounds is inversely proportional to the fraction of the surface covered with the biofilm. In areas where biofilm covered more than 90% of the available surface the biocide treatment was inefficient after 60 min of incubation. The combined effect of oxidant and surfactant increased the effectiveness of the biocide. On the other hand, the increased biofilm viscoelasticity reduced biocide effectiveness. The results emphasize differential biocide effectiveness depending on the fraction of the attached bacterial cells. The results suggest that biofilm biocide resistance is an acquired property that increases with biofilm maturation. The more dense sessile structures present lower log reductions compared to less dense ones.

  15. Estimation of the space density of low surface brightness galaxies

    NARCIS (Netherlands)

    Briggs, FH

    1997-01-01

    The space density of low surface brightness and tiny gas-rich dwarf galaxies are estimated for two recent catalogs: the Arecibo Survey of Northern Dwarf and Low Surface Brightness Galaxies and the Catalog of Low Surface Brightness Galaxies, List II. The goals are (1) to evaluate the additions to the

  16. Near Surface Stoichiometry in UO2: A Density Functional Theory Study

    Directory of Open Access Journals (Sweden)

    Jianguo Yu

    2015-01-01

    Full Text Available The mechanisms of oxygen stoichiometry variation in UO2 at different temperature and oxygen partial pressure are important for understanding the dynamics of microstructure in these crystals. However, very limited experimental studies have been performed to understand the atomic structure of UO2 near surface and defect effects of near surface on stoichiometry in which the system can exchange atoms with the external reservoir. In this study, the near (110 surface relaxation and stoichiometry in UO2 have been studied with density functional theory (DFT calculations. On the basis of the point-defect model (PDM, a general expression for the near surface stoichiometric variation is derived by using DFT total-energy calculations and atomistic thermodynamics, in an attempt to pin down the mechanisms of oxygen exchange between the gas environment and defected UO2. By using the derived expression, it is observed that, under poor oxygen conditions, the stoichiometry of near surface is switched from hyperstoichiometric at 300 K with a depth around 3 nm to near-stoichiometric at 1000 K and hypostoichiometric at 2000 K. Furthermore, at very poor oxygen concentrations and high temperatures, our results also suggest that the bulk of the UO2 prefers to be hypostoichiometric, although the surface is near-stoichiometric.

  17. Thermodynamic and kinetic properties of hydrogen defect pairs in SrTiO3 from density functional theory

    DEFF Research Database (Denmark)

    Bork, Nicolai Christian; Bonanos, Nikolaos; Rossmeisl, Jan

    2011-01-01

    V compared to two non-interacting H defects. The main cause of the net attractive potential is elastic defect interactions through lattice deformation. Two possible diffusion paths for the hydrogen defect pair are investigated and are both determined to be faster than the corresponding diffusion path...... for single hydrogen atoms. Finally, we set up a simple model to determine the contribution from the double hydrogen defect to the total hydrogen flux, and find the double defect to be the main diffusing species at temperatures below ca. 400 °C. Post submission infrared absorption experiments show excellent......A density functional theory investigation of the thermodynamic and kinetic properties of hydrogen–hydrogen defect interactions in the cubic SrTiO3 perovskite is presented. We find a net attraction between two hydrogen atoms with an optimal separation of ∼2.3 Å. The energy gain is ca. 0.33 e...

  18. Influence of surface rectangular defect winding layer on burst pressure of CNG-II composite cylinder

    Science.gov (United States)

    You, H. X.; Peng, L.; Zhao, C.; Ma, K.; Zhang, S.

    2018-01-01

    To study the influence of composite materials’ surface defect on the burst pressure of CNG-II composite cylinder, the surface defect was simplified as a rectangular slot of certain size on the basis of actually investigating the shape of cylinder’s surface defect. A CNG-II composite cylinder with a rectangular slot defect (2mm in depth) was used for burst test, and the numerical simulation software ANSYS was used to calculate its burst pressure. Through comparison between the burst pressure in the test and the numerical analysis result, the correctness of the numerical analysis method was verified. On this basis, the numerical analysis method was conducted for composite cylinders with surface defect in other depth. The result showed that surface defect in the form of rectangular slot had no significant effect on the liner stress of composite cylinder. Instead, it had a great influence on the stress of fiber-wrapped layer. The burst pressure of the composite cylinder decreased as the defect depth increasing. The hoop stress at the bottom of the defect in the shape of rectangular slot exceeded the maximum of the composite materials’ tensile strength, which could result in the burst pressure of composite cylinders decreasing.

  19. Interaction of hydrogen and oxygen with bulk defects and surfaces of metals

    International Nuclear Information System (INIS)

    Besenbacher, F.

    1994-05-01

    The thesis deals with the interaction of hydrogen with defects in metals and the interaction of hydrogen and oxygen with metal surfaces studied by ion-beam techniques and scanning tunneling microscopy (STM), respectively. The first part of the thesis discusses the interaction of hydrogen with simple defects in transition metals. The trap-binding enthalpies and the lattice location of hydrogen trapped to vacancies have been determined, and an extremely simple and versatile picture of the hydrogen-metal interaction has evolved, in which the trap strength is mainly determined by the local electron density. Any dilution of the lattice will lead to a trap, vacancies and voids being the strongest trap. It is found that hydrogen trapped to vacancies in fcc metals is quantum-mechanically delocalized, and the excitation energies for the hydrogen in the vacancy potential are a few MeV only. The interaction of hydrogen with metal surfaces is studied by the transmission channeling (TC) technique. It is found that hydrogen chemisorbs in the highest-coordinated sites on the surfaces, and that there is a direct relationship between the hydrogen-metal bond length and the coordination number for the hydrogen. In the final part of the thesis the dynamics of the chemisorption process for oxygen and hydrogen on metal surfaces is studied by STM, a fascinating and powerful technique for exploring the atomic-scale realm of surfaces. It is found that there is a strong coupling between the chemisorption process and the distortion of the metal surface. The adsorbates induce a surface reconstruction, i.e. metal-metal bond breaks and metal-adsorbate bounds form. Whereas hydrogen interacts weakly with the metals and induces reconstructions where only nnn metals bonds are broken, oxygen interacts strongly with the metal, and the driving force for the O-induced reconstructions appears to be the formation of low-coordinated metal-O rows, formed by breaking of nn metal bonds. Finally it is shown

  20. Eliminating Vertical Stripe Defects on Silicon Steel Surface by L1/2 Regularization

    OpenAIRE

    Jing, Wenfeng; Meng, Deyu; Qiao, Chen; Peng, Zhiming

    2011-01-01

    The vertical stripe defects on silicon steel surface seriously affect the appearance and electromagnetic properties of silicon steel products. Eliminating such defects is adifficult and urgent technical problem. This paper investigates the relationship between the defects and their influence factors by classification methods. However, when the common classification methods are used in the problem, we cannot obtain a classifier with high accuracy. Byanalysis of the data set, we find that it is...

  1. High-density G-centers, light-emitting point defects in silicon crystal

    Directory of Open Access Journals (Sweden)

    Koichi Murata

    2011-09-01

    Full Text Available We propose a new method of creating light-emitting point defects, or G-centers, by modifying a silicon surface with hexamethyldisilazane followed by laser annealing of the surface region. This laser annealing process has two advantages: creation of highly dense G-centers by incorporating carbon atoms into the silicon during heating; freezing in the created G-centers during rapid cooling. The method provides a surface region of up to 200 nm with highly dense carbon atoms of up to 4 × 1019 cm−3 to create G-centers, above the solubility limit of carbon atoms in silicon crystal (3 × 1017 cm−3. Photoluminescence measurement reveals that the higher-speed laser annealing produces stronger G-center luminescence. We demonstrate electrically-driven emission from the G-centers in samples made using our new method.

  2. 6d surface defects from massive type IIA

    Science.gov (United States)

    Dibitetto, Giuseppe; Petri, Nicolò

    2018-01-01

    We present a new BPS flow within minimal N=1 supergravity in seven dimensions describing a warped AdS3 background supported by a "dyonic" profile of the three-form. Furthermore, we discuss the holographic interpretation of the above solution in terms of a defect SCFT2 inside the 6d (1, 0) theory dual to the AdS in the asymptotic region. Finally we provide the brane picture of the aforementioned defect CFT as D2- and wrapped D4-branes ending on a D6 - NS5 - D8 funnel in massive type IIA string theory.

  3. Cladding defects in hollow core fibers for surface mode suppression and improved birefringence

    DEFF Research Database (Denmark)

    Michieletto, Mattia; Lyngso, J. K.; Lægsgaard, Jesper

    2014-01-01

    of the surface mode stripping is presented and compared to the measured performance of four 7-cells core fibers that were drawn with different collapse ratio of the defects. The varying pressure along the defect row in the cladding during drawing introduces an ellipticity of the core. This, combined...

  4. Silicon surface barrier detectors used for liquid hydrogen density measurement

    Science.gov (United States)

    James, D. T.; Milam, J. K.; Winslett, H. B.

    1968-01-01

    Multichannel system employing a radioisotope radiation source, strontium-90, radiation detector, and a silicon surface barrier detector, measures the local density of liquid hydrogen at various levels in a storage tank. The instrument contains electronic equipment for collecting the density information, and a data handling system for processing this information.

  5. Analysis of surface degradation of high density polyethylene (HDPE ...

    Indian Academy of Sciences (India)

    Unknown

    Analysis of surface degradation of high density polyethylene (HDPE) insulation ... ammonium chloride as the contaminant, in high density polyethylene ..... liquid in the material. When diffusion is driven by the concentration gradient and if there is no chemical change between liquid and material, this would result in mass.

  6. Calculating the optical properties of defects and surfaces in wide band gap materials

    Science.gov (United States)

    Deák, Peter

    2018-04-01

    The optical properties of a material critically depend on its defects, and understanding that requires substantial and accurate input from theory. This paper describes recent developments in the electronic structure theory of defects in wide band gap materials, where the standard local or semi-local approximations of density functional theory fail. The success of the HSE06 screened hybrid functional is analyzed in case of Group-IV semiconductors and TiO2, and shown that it is the consequence of error compensation between semi-local and non-local exchange, resulting in a proper derivative discontinuity (reproduction of the band gap) and a total energy which is a linear function of the fractional occupation numbers (removing most of the electron self-interaction). This allows the calculation of electronic transitions with accuracy unseen before, as demonstrated on the single-photon emitter NV(-) center in diamond and on polaronic states in TiO2. Having a reliable tool for electronic structure calculations, theory can contribute to the understanding of complicated cases of light-matter interaction. Two examples are considered here: surface termination effects on the blinking and bleaching of the light-emission of the NV(-) center in diamond, and on the efficiency of photocatalytic water-splitting by TiO2. Finally, an outlook is presented for the application of hybrid functionals in other materials, as, e.g., ZnO, Ga2O3 or CuGaS2.

  7. Interpolative Separable Density Fitting Decomposition for Accelerating Hybrid Density Functional Calculations with Applications to Defects in Silicon.

    Science.gov (United States)

    Hu, Wei; Lin, Lin; Yang, Chao

    2017-11-14

    We present a new efficient way to perform hybrid density functional theory (DFT)-based electronic structure calculations. The new method uses an interpolative separable density fitting (ISDF) procedure to construct a set of numerical auxiliary basis vectors and a compact approximation of the matrix consisting of products of occupied orbitals represented in a large basis set such as the planewave basis. Such an approximation allows us to reduce the number of Poisson solves from [Formula: see text] to [Formula: see text] when we apply the exchange operator to occupied orbitals in an iterative method for solving the Kohn-Sham equations, where N e is the number of electrons in the system to be studied. We show that the ISDF procedure can be carried out in [Formula: see text] operations, with a much smaller preconstant compared to methods used in existing approaches. When combined with the recently developed adaptively compressed exchange (ACE) operator formalism, which reduces the number of times the exchange operator needs to be updated, the resulting ACE-ISDF method significantly reduces the computational cost associated with the exchange operator by nearly 2 orders of magnitude compared to existing approaches for a large silicon system with 1000 atoms. We demonstrate that the ACE-ISDF method can produce accurate energies and forces for insulating and metallic systems and that it is possible to obtain converged hybrid functional calculation results for a 1000-atom bulk silicon within 10 min on 2000 computational cores. We also show that ACE-ISDF can scale to 8192 computational cores for a 4096-atom bulk silicon system. We use the ACE-ISDF method to geometrically optimize a 1000-atom silicon system with a vacancy defect using the HSE06 functional and computes its electronic structure. We find that that the computed energy gap from the HSE06 functional is much closer to the experimental value compared to that produced by semilocal functionals in the DFT calculations.

  8. Effect of surface contamination on osseointegration of dental implants surrounded by circumferential bone defects.

    LENUS (Irish Health Repository)

    Mohamed, Seif

    2010-05-01

    This study was designed to evaluate the effect of surface contamination on osseointegration of dental implants surrounded by a circumferential bone defect and to compare osseointegration around Osseotite with that around Nanotite implants.

  9. Device for radiometric measurement, e.g. of surface density

    International Nuclear Information System (INIS)

    Gregor, J.; Kopl, F.

    1973-01-01

    A design is described of a device for radiometric measurements, such as of material surface density, thickness of coating layers, surface moisture, and for the analysis of chemical composition. The device uses backscattered radiation indicated by two ionization chambers with gas filling; the radiation source is placed in between the chambers. (J.K.)

  10. Strip Steel Surface Defects Recognition Based on SOCP Optimized Multiple Kernel RVM

    Directory of Open Access Journals (Sweden)

    Hou Jingzhong

    2018-01-01

    Full Text Available Strip steel surface defect recognition is a pattern recognition problem with wide applications. Previous works on strip surface defect recognition mainly focus on feature selection and dimension reduction. There are also approaches on real-time systems that mainly exploit the autocorrection within some given picture. However, the instances cannot be used in practical applications because of a bad recognition rate and low efficiency. In this paper, we study the intelligent algorithm of strip steel surface defect recognition, where the goal is to improve the accuracy and save running time. This problem is very important in various applications, especially the process testing of steel manufacturing. We propose an approach called the second-order cone programming (SOCP optimized multiple kernel relevance vector machine (MKRVM, which can recognize strip surface defects much better than other methods. The method includes the model parameter estimation, training, and optimization of the model based on SOCP and the classification test. We compare our approach with existing methods on strip surface defect recognition. The results demonstrate that our proposed approach can improve the recognition accuracy and reduce the time costs of the strip surface defect.

  11. Kinetic model for electric-field induced point defect redistribution near semiconductor surfaces

    Science.gov (United States)

    Gorai, Prashun; Seebauer, Edmund G.

    2014-07-01

    The spatial distribution of point defects near semiconductor surfaces affects the efficiency of devices. Near-surface band bending generates electric fields that influence the spatial redistribution of charged mobile defects that exchange infrequently with the lattice, as recently demonstrated for pile-up of isotopic oxygen near rutile TiO2 (110). The present work derives a mathematical model to describe such redistribution and establishes its temporal dependence on defect injection rate and band bending. The model shows that band bending of only a few meV induces significant redistribution, and that the direction of the electric field governs formation of either a valley or a pile-up.

  12. Kinetic model for electric-field induced point defect redistribution near semiconductor surfaces

    International Nuclear Information System (INIS)

    Gorai, Prashun; Seebauer, Edmund G.

    2014-01-01

    The spatial distribution of point defects near semiconductor surfaces affects the efficiency of devices. Near-surface band bending generates electric fields that influence the spatial redistribution of charged mobile defects that exchange infrequently with the lattice, as recently demonstrated for pile-up of isotopic oxygen near rutile TiO 2 (110). The present work derives a mathematical model to describe such redistribution and establishes its temporal dependence on defect injection rate and band bending. The model shows that band bending of only a few meV induces significant redistribution, and that the direction of the electric field governs formation of either a valley or a pile-up.

  13. The effect of bulk/surface defects ratio change on the photocatalysis of TiO{sub 2} nanosheet film

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Fangfang [CAS Key Laboratory of Materials for Energy Conversion, Department of Materials Science and Engineering, University of Science and Technology of China, Hefei 230026 (China); Ge, Wenna [State Key Laboratory of Particle Detection and Electronics, University of Science and Technology of China, Hefei 230026 (China); Department of Modern Physics, University of Science and Technology of China, Hefei 230026 (China); Shen, Tong [CAS Key Laboratory of Materials for Energy Conversion, Department of Materials Science and Engineering, University of Science and Technology of China, Hefei 230026 (China); Ye, Bangjiao [State Key Laboratory of Particle Detection and Electronics, University of Science and Technology of China, Hefei 230026 (China); Department of Modern Physics, University of Science and Technology of China, Hefei 230026 (China); Fu, Zhengping, E-mail: fuzp@ustc.edu.cn [CAS Key Laboratory of Materials for Energy Conversion, Department of Materials Science and Engineering, University of Science and Technology of China, Hefei 230026 (China); Lu, Yalin, E-mail: yllu@ustc.edu.cn [CAS Key Laboratory of Materials for Energy Conversion, Department of Materials Science and Engineering, University of Science and Technology of China, Hefei 230026 (China); Synergetic Innovation Center of Quantum Information & Stop Quantum Physics, University of Science and Technology of China, Hefei 230026 (China); National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230026, Anhui (China)

    2017-07-15

    Highlights: • The defect behaviors of TiO{sub 2} nanosheet array films were studied by positron annihilation spectroscopy. • Different bulk/surface defect ratios were realized by annealing at different temperature. • It was concluded that bulk defects are mainly Ti{sup 3+} vacancy defects. • The separation efficiency of photogenerated electrons and holes could be significantly improved by optimizing the bulk/surface defects ratio. - Abstract: The photocatalysis behavior of TiO{sub 2} nanosheet array films was studied, in which the ratio of bulk/surface defects were adjusted by annealing at different temperature. Combining positron annihilation spectroscopy, EPR and XPS, we concluded that the bulk defects belonged to Ti{sup 3+} related vacancy defects. The results show that the separation efficiency of photogenerated electrons and holes could be significantly improved by optimizing the bulk/surface defects ratio of TiO{sub 2} nanosheet films, and in turn enhancing the photocatalysis behaviors.

  14. The effect of bulk/surface defects ratio change on the photocatalysis of TiO2 nanosheet film

    International Nuclear Information System (INIS)

    Wang, Fangfang; Ge, Wenna; Shen, Tong; Ye, Bangjiao; Fu, Zhengping; Lu, Yalin

    2017-01-01

    Highlights: • The defect behaviors of TiO 2 nanosheet array films were studied by positron annihilation spectroscopy. • Different bulk/surface defect ratios were realized by annealing at different temperature. • It was concluded that bulk defects are mainly Ti 3+ vacancy defects. • The separation efficiency of photogenerated electrons and holes could be significantly improved by optimizing the bulk/surface defects ratio. - Abstract: The photocatalysis behavior of TiO 2 nanosheet array films was studied, in which the ratio of bulk/surface defects were adjusted by annealing at different temperature. Combining positron annihilation spectroscopy, EPR and XPS, we concluded that the bulk defects belonged to Ti 3+ related vacancy defects. The results show that the separation efficiency of photogenerated electrons and holes could be significantly improved by optimizing the bulk/surface defects ratio of TiO 2 nanosheet films, and in turn enhancing the photocatalysis behaviors.

  15. Electronic states localized at surface defects on Cu(755) studied by angle-resolved ultraviolet photoelectron spectroscopy using synchrotron radiation

    CERN Document Server

    Ogawa, K; Namba, H

    2003-01-01

    'Regularly stepped' and 'defective' surfaces of Cu(755) were prepared by low- and high-temperature annealing, respectively, of a clean specimen. Electronic states on both surfaces were studied by angle-resolved ultraviolet photoelectron spectroscopy using synchrotron radiation. On the defective Cu(755), we found a new photoelectron peak due to surface defects just below the Fermi level. The dispersion profile of the defect state is derived to be almost flat, which demonstrates the localized nature of the defects. High activity to oxygen adsorption of the defect state was revealed. (author)

  16. Surface defect detection in tiling Industries using digital image processing methods: analysis and evaluation.

    Science.gov (United States)

    Karimi, Mohammad H; Asemani, Davud

    2014-05-01

    Ceramic and tile industries should indispensably include a grading stage to quantify the quality of products. Actually, human control systems are often used for grading purposes. An automatic grading system is essential to enhance the quality control and marketing of the products. Since there generally exist six different types of defects originating from various stages of tile manufacturing lines with distinct textures and morphologies, many image processing techniques have been proposed for defect detection. In this paper, a survey has been made on the pattern recognition and image processing algorithms which have been used to detect surface defects. Each method appears to be limited for detecting some subgroup of defects. The detection techniques may be divided into three main groups: statistical pattern recognition, feature vector extraction and texture/image classification. The methods such as wavelet transform, filtering, morphology and contourlet transform are more effective for pre-processing tasks. Others including statistical methods, neural networks and model-based algorithms can be applied to extract the surface defects. Although, statistical methods are often appropriate for identification of large defects such as Spots, but techniques such as wavelet processing provide an acceptable response for detection of small defects such as Pinhole. A thorough survey is made in this paper on the existing algorithms in each subgroup. Also, the evaluation parameters are discussed including supervised and unsupervised parameters. Using various performance parameters, different defect detection algorithms are compared and evaluated. Copyright © 2013 ISA. Published by Elsevier Ltd. All rights reserved.

  17. Surface Defects in Sheet Metal Forming: a Simulative Laboratory Device and Comparison with FE Analysis

    Science.gov (United States)

    Thuillier, Sandrine; Le Port, Alban; Manach, Pierre-Yves

    2011-08-01

    Surface defects are small concave imperfections that can develop during forming on outer convex panels of automotive parts like doors. They occur during springback steps, after drawing in the vicinity of bending over a curved line and flanging/hemming in the vicinity of the upper corner of a door. They can alter significantly the final quality of the automobile and it is of primary importance to deal with them as early as possible in the design of the forming tools. The aim of this work is to reproduce at the laboratory scale such a defect, in the case of the flanging along a curved edge, made of two orthogonal straight part of length 50 mm and joint by a curved line. A dedicated device has been designed and steel samples were tested. Each sample was measured initially (after laser cutting) and after flanging, with a 3D measuring machine. 2D profiles were extracted and the curvature was calculated. Surface defects were defined between points where the curvature sign changed. Isovalues of surface defect depth could then be plotted, thus displaying also the spatial geometry on the part surface. An experimental database has been created on the influence of process parameters like the flanging height and the flanging radius. Numerical simulations have been performed with the finite element code Abaqus to predict the occurrence of such surface defects and to analyze stress and strain distribution within the defect area.

  18. Finite element simulation of surface defects in the automobile door outer panel

    International Nuclear Information System (INIS)

    Fukumura, Masaru; Yamasaki, Yuji; Inage, Daisuke; Fujita, Takashi

    2004-01-01

    Recently, a sheet metal forming simulation has become an indispensable tool for developing a new model of an automobile part within a limited short period. In these days, the utilization of a springback calculation of the formed part has been increasing. However, only a few papers on the prediction of surface defects have been reported in spite of serious needs.In this paper, surface defects in the door outer panel, especially those around the door handle embossment, have been investigated. Applying an explicit solver to the forming simulation, and an implicit solver to the springback calculation, we have tried to evaluate surface defects in the panel. In order to improve the accuracy of the simulation, numerical tools have been modeled including the precise shape of the draw beads so that the draw bead effects on both the material flow and the restraint on the springback deformation have been considered. Compared with the actual panel shape, which shows apparent surface defects, the simulated result has closely predicted the above defects around the embossment.To demonstrate the applicability of our simulation, a few sensitivity analyses have been carried out, modifying forming conditions such as blank holder force. Each result has shown slight but distinctive differences in the cross section profile of the panel. As a result, it has been realized that the influence of each considered factor on surface defects is qualitatively consistent with our practical knowledge

  19. Density functional theory in surface science and heterogeneous catalysis

    DEFF Research Database (Denmark)

    Nørskov, Jens Kehlet; Scheffler, M.; Toulhoat, H.

    2006-01-01

    Solid surfaces are used extensively as catalysts throughout the chemical industry, in the energy sector, and in environmental protection. Recently, density functional theory has started providing new insight into the atomic-scale mechanisms of heterogeneous catalysis, helping to interpret the large...... amount of experimental data gathered during the last decades. This article shows how density functional theory can be used to describe the state of the surface during reactions and the rate of catalytic reactions. It will also show how we are beginning to understand the variation in catalytic activity...

  20. ANALYSIS OF SURFACE DEFECTS OF ALUMINUM AND ITS ALLOYS WITH A SCANNING KELVIN PROBE

    Directory of Open Access Journals (Sweden)

    A. K. Tyavlovsky

    2017-01-01

    Full Text Available Currently, the use of probe electrometry in non-destructive testing is constrained by the complexity of measurement results interpretation. An output signal of electrometric probe depends on a number of physical and chemical parameters of surface including chemical composition variations, stresses, dislocations, crystallographic orientation of a surface, etc. The study aims to the use of probe electrometry methods for nondestructive testing and analysis of precision metal surfaces’ defects after different treatment or processing.Control of surface defects of aluminum and its alloys was performed with a scanning Kelvin probe technique. The results of scanning were plotted in a form of contact potential difference (CPD distribution map. Additionally, a histogram of CPD values distribution and statistical characteristics including the expectation of CPD mean value and histogram half-width were calculated either for the whole distribution or for each individual mode in a case of multimodal distribution.The spatial CPD distribution of A99 aluminum and AMG-2 alloy surfaces after electrochemical polishing and diamond finishing was studied. An additional study was held for AMG-2 surface after the formation of 30 microns thick specific nanostructured alumina oxide surface layer. Higher quality surfaces have characterized as more homogeneous distribution of the physical properties (at half-width distribution histogram. Surfaces with higher mechanical strength and overall better mechanical properties found to have lower CPD values that correspond to higher electron work function and surface energy. The presence of the second mode in the CPD distribution histogram indicates the significant proportion of defect areas on the sample surface.Analysis of visualized CPD distribution maps using defined criteria allows detecting and characterizing such defects as residual stress areas, areas with reduced microhardness, surface contamination spots, corrosion

  1. Detection of defects on the surface of a cam shaft using laser scattering method

    International Nuclear Information System (INIS)

    Dejima, S; Miyoshi, T; Takaya, Y; Maeno, Y

    2005-01-01

    This paper describes a new system to detect defects on the cam shafts of automobiles. The theory, based on laser scattering, is studied first, and then its feasibility is confirmed through basic experiments and simulations. Next, an inspection system is designed and built to verify the effectiveness of the method. The line laser, employed as a light source, illuminates the cam surface and its grey-scale image appears on a CCD as a white line, on which the missing part can be detected when there is a defect. The experimental results show that there is a big correlation between the size of the defect and the missing width. By scanning the laser over the entire surface of the cam shaft, the size and the shape of the defect was measured

  2. A fast button surface defects detection method based on convolutional neural network

    Science.gov (United States)

    Liu, Lizhe; Cao, Danhua; Wu, Songlin; Wu, Yubin; Wei, Taoran

    2018-01-01

    Considering the complexity of the button surface texture and the variety of buttons and defects, we propose a fast visual method for button surface defect detection, based on convolutional neural network (CNN). CNN has the ability to extract the essential features by training, avoiding designing complex feature operators adapted to different kinds of buttons, textures and defects. Firstly, we obtain the normalized button region and then use HOG-SVM method to identify the front and back side of the button. Finally, a convolutional neural network is developed to recognize the defects. Aiming at detecting the subtle defects, we propose a network structure with multiple feature channels input. To deal with the defects of different scales, we take a strategy of multi-scale image block detection. The experimental results show that our method is valid for a variety of buttons and able to recognize all kinds of defects that have occurred, including dent, crack, stain, hole, wrong paint and uneven. The detection rate exceeds 96%, which is much better than traditional methods based on SVM and methods based on template match. Our method can reach the speed of 5 fps on DSP based smart camera with 600 MHz frequency.

  3. Fast inspection of bulk and surface defects of large aperture optics in high power lasers

    Science.gov (United States)

    Zhao, Yuan'an; Hu, Guohang; Liu, Shijie; Yi, Kui; Shao, Jianda

    2015-05-01

    Laser induced damage for nanosecond pulse duration is attributed to the existence of defects. The growth and polishing, as well as coating deposition, may induce versatile kinds of defects, including dig, scratch and inclusion. It is special important to get the information of the defects, such as size and location, which is the basis to know the origin of the defects and figures out effective techniques to eliminate it. It is quite easy to get the information of the defects with micron-level resolution, but it is time-consuming and is not suitable for fast inspection of the large aperture (hundreds of millimeters). In this work, on-the-fly image capture technique was employed to realize fast inspection of large aperture optics. A continuous green laser was employed as illumination source to enhance and enlarge the image of bulk defects. So it could detect the submicron-scale defects. A transmission microscopy with white light illumination was employed to detect the surface defect. Its field of view was about 2.8mm×1.6mm. The sample was raster scanned driving by a stepper motor through the stationary illumination laser and digital camera, and the speed to scan the sample was about 10mm/s. The results of large aperture optics proved the functions of this fast inspection technique.

  4. CPU, GPU and FPGA Implementations of MALD: Ceramic Tile Surface Defects Detection Algorithm

    OpenAIRE

    Matić, Tomislav; Aleksi, Ivan; Hocenski, Željko

    2014-01-01

    This paper addresses adjustments, implementation and performance comparison of the Moving Average with Local Difference (MALD) method for ceramic tile surface defects detection. Ceramic tile production process is completely autonomous, except the final stage where human eye is required for defects detection. Recent computational platform development and advances in machine vision provides us with several options for MALD algorithm implementation. In order to exploit the shortest execution tim...

  5. Power Spectral Density Evaluation of Laser Milled Surfaces

    Directory of Open Access Journals (Sweden)

    Raoul-Amadeus Lorbeer

    2017-12-01

    Full Text Available Ablating surfaces with a pulsed laser system in milling processes often leads to surface changes depending on the milling depth. Especially if a constant surface roughness and evenness is essential to the process, structural degradation may advance until the process fails. The process investigated is the generation of precise thrust by laser ablation. Here, it is essential to predict or rather control the evolution of the surfaces roughness. Laser ablative milling with a short pulse laser system in vacuum (≈1 Pa were performed over depths of several 10 µm documenting the evolution of surface roughness and unevenness with a white light interference microscope. Power spectral density analysis of the generated surface data reveals a strong influence of the crystalline structure of the solid. Furthermore, it was possible to demonstrate that this effect could be suppressed for gold.

  6. Qualitative Assessments via Infrared Vision of Sub-surface Defects Present Beneath Decorative Surface Coatings

    Science.gov (United States)

    Sfarra, Stefano; Fernandes, Henrique C.; López, Fernando; Ibarra-Castanedo, Clemente; Zhang, Hai; Maldague, Xavier

    2018-01-01

    In this work, the potentialities of the infrared vision to explore sub-superficial defects in polychromatic statues were investigated. In particular, it was possible to understand how the reflector effect of the exterior golden layers could be minimized, applying advanced statistical algorithms to thermal images. Since this noble metal is present as external coating in both artworks, an in-depth discussion concerning its physicochemical properties is also added. In this context, the principal component thermography technique and, the more recent, partial least squares thermography technique were used on three different datasets recorded, providing long thermal stimuli. The main images were compared both to phasegrams and to the thermographic signal reconstruction results in order to have a clear outline of the situation to be debated. The effects of view factors on the radiation transfer linked to the specular reflections from the surface did not falsely highlight certain features inadvertently. Indeed, the raw thermograms were analyzed one by one. Reflectograms were used to pinpoint emissivity variations due to, e. g., possible repainting. The paper concludes that, as it is possible to understand from a physical point of view, the near-infrared reflectography technique is able to examine the state of conservation of the upper layers in cultural heritage objects, while the infrared thermography technique explores them more in-depth. The thesis statement is based on the thermal and nonthermal parts of the infrared region, therefore, indicating what can be detected by heating the surface and what can be visualized by illuminating the surface, bearing in mind the nature of the external coating.

  7. Effect of surface oxygen vacancy sites on ethanol synthesis from acetic acid hydrogenation on a defective In2O3(110) surface.

    Science.gov (United States)

    Lyu, Huisheng; Liu, Jiatao; Chen, Yifei; Li, Guiming; Jiang, Haoxi; Zhang, Minhua

    2018-03-07

    Developing a new type of low-cost and high-efficiency non-noble metal catalyst is beneficial for industrially massive synthesis of alcohols from carboxylic acids which can be obtained from renewable biomass. In this work, the effect of active oxygen vacancies on ethanol synthesis from acetic acid hydrogenation over defective In 2 O 3 (110) surfaces has been studied using periodic density functional theory (DFT) calculations. The relative stabilities of six surface oxygen vacancies from O v1 to O v6 on the In 2 O 3 (110) surface were compared. D1 and D4 surfaces with respective O v1 and O v4 oxygen vacancies were chosen to map out the reaction paths from acetic acid to ethanol. A reaction cycle mechanism between the perfect and defective states of the In 2 O 3 surface was found to catalyze the formation of ethanol from acetic acid hydrogenation. By H 2 reduction the oxygen vacancies on the In 2 O 3 surface play key roles in promoting CH 3 COO* hydrogenation and C-O bond breaking in acetic acid hydrogenation. The acetic acid, in turn, benefits the creation of oxygen vacancies, while the C-O bond breaking of acetic acid refills the oxygen vacancy and, thereby, sustains the catalytic cycle. The In 2 O 3 based catalysts were shown to be advantageous over traditional noble metal catalysts in this paper by theoretical analysis.

  8. Inverse calculation of power density for laser surface treatment

    NARCIS (Netherlands)

    Römer, Gerardus Richardus, Bernardus, Engelina; Meijer, J.

    2000-01-01

    Laser beam surface treatment requires a well-defined temperature profile. In this paper an analytic method is presented to solve the inverse problem of heat conduction in solids, based on the 2-dimensional Fourier transform. As a result, the required power density profile of the laser beam can be

  9. Variation In Surface Water Vapour Density Over Four Nigerian Stations

    African Journals Online (AJOL)

    The surface water vapour density ρ has been studied using monthly averages of temperature and relative humidity at four selected weather stations in Nigeria for the years 1987 to 1991. It is found that during the dry season months of November to March, ρ is higher at night by an average of about 9.9% than during the day ...

  10. Amide-Catalyzed Phase-Selective Crystallization Reduces Defect Density in Wide-Bandgap Perovskites.

    Science.gov (United States)

    Kim, Junghwan; Saidaminov, Makhsud I; Tan, Hairen; Zhao, Yicheng; Kim, Younghoon; Choi, Jongmin; Jo, Jea Woong; Fan, James; Quintero-Bermudez, Rafael; Yang, Zhenyu; Quan, Li Na; Wei, Mingyang; Voznyy, Oleksandr; Sargent, Edward H

    2018-02-14

    Wide-bandgap (WBG) formamidinium-cesium (FA-Cs) lead iodide-bromide mixed perovskites are promising materials for front cells well-matched with crystalline silicon to form tandem solar cells. They offer avenues to augment the performance of widely deployed commercial solar cells. However, phase instability, high open-circuit voltage (V oc ) deficit, and large hysteresis limit this otherwise promising technology. Here, by controlling the crystallization of FA-Cs WBG perovskite with the aid of a formamide cosolvent, light-induced phase segregation and hysteresis in perovskite solar cells are suppressed. The highly polar solvent additive formamide induces direct formation of the black perovskite phase, bypassing the yellow phases, thereby reducing the density of defects in films. As a result, the optimized WBG perovskite solar cells (PSCs) (E g ≈ 1.75 eV) exhibit a high V oc of 1.23 V, reduced hysteresis, and a power conversion efficiency (PCE) of 17.8%. A PCE of 15.2% on 1.1 cm 2 solar cells, the highest among the reported efficiencies for large-area PSCs having this bandgap is also demonstrated. These perovskites show excellent phase stability and thermal stability, as well as long-term air stability. They maintain ≈95% of their initial PCE after 1300 h of storage in dry air without encapsulation. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. THE DEPENDENCE OF STAR FORMATION EFFICIENCY ON GAS SURFACE DENSITY

    International Nuclear Information System (INIS)

    Burkert, Andreas; Hartmann, Lee

    2013-01-01

    Studies by Lada et al. and Heiderman et al. have suggested that star formation mostly occurs above a threshold in gas surface density Σ of Σ c ∼ 120 M ☉ pc –2 (A K ∼ 0.8). Heiderman et al. infer a threshold by combining low-mass star-forming regions, which show a steep increase in the star formation rate per unit area Σ SFR with increasing Σ, and massive cores forming luminous stars which show a linear relation. We argue that these observations do not require a particular density threshold. The steep dependence of Σ SFR , approaching unity at protostellar core densities, is a natural result of the increasing importance of self-gravity at high densities along with the corresponding decrease in evolutionary timescales. The linear behavior of Σ SFR versus Σ in massive cores is consistent with probing dense gas in gravitational collapse, forming stars at a characteristic free-fall timescale given by the use of a particular molecular tracer. The low-mass and high-mass regions show different correlations between gas surface density and the area A spanned at that density, with A ∼ Σ –3 for low-mass regions and A ∼ Σ –1 for the massive cores; this difference, along with the use of differing techniques to measure gas surface density and star formation, suggests that connecting the low-mass regions with massive cores is problematic. We show that the approximately linear relationship between dense gas mass and stellar mass used by Lada et al. similarly does not demand a particular threshold for star formation and requires continuing formation of dense gas. Our results are consistent with molecular clouds forming by galactic hydrodynamic flows with subsequent gravitational collapse

  12. Improved DFT Potential Energy Surfaces via Improved Densities.

    Science.gov (United States)

    Kim, Min-Cheol; Park, Hansol; Son, Suyeon; Sim, Eunji; Burke, Kieron

    2015-10-01

    Density-corrected DFT is a method that cures several failures of self-consistent semilocal DFT calculations by using a more accurate density instead. A novel procedure employs the Hartree-Fock density to bonds that are more severely stretched than ever before. This substantially increases the range of accurate potential energy surfaces obtainable from semilocal DFT for many heteronuclear molecules. We show that this works for both neutral and charged molecules. We explain why and explore more difficult cases, for example, CH(+), where density-corrected DFT results are even better than sophisticated methods like CCSD. We give a simple criterion for when DC-DFT should be more accurate than self-consistent DFT that can be applied for most cases.

  13. Analysis of flame surface density measurements in turbulent premixed combustion

    Energy Technology Data Exchange (ETDEWEB)

    Halter, Fabien [Institut PRISME, Universite d' Orleans, 45072 Orleans (France); Chauveau, Christian; Goekalp, Iskender [Institut de Combustion, Aerothermique, Reactivite et Environnement, Centre National de la Recherche Scientifique, 45071 Orleans (France); Veynante, Denis [Laboratoire E.M2.C, Centre National de la Recherche Scientifique, Ecole Centrale Paris, 92295 Chatenay-Malabry (France)

    2009-03-15

    In premixed turbulent combustion, reaction rates can be estimated from the flame surface density. This parameter, which measures the mean flame surface area available per unit volume, may be obtained from algebraic expressions or by solving a transport equation. In this study, detailed measurements were performed on a Bunsen-type burner fed with methane/air mixtures in order to determine the local flame surface density experimentally. This burner, located in a high-pressure combustion chamber, allows investigation of turbulent premixed flames under various flow, mixture, and pressure conditions. In the present work, equivalence ratio was varied from 0.6 to 0.8 and pressure from 0.1 to 0.9 MPa. Flame front visualizations by Mie scattering laser tomography are used to obtain experimental data on the instantaneous flame front dynamics. The exact equation given by Pope is used to obtain flame surface density maps for different flame conditions. Some assumptions are made in order to access three-dimensional information from our two-dimensional experiments. Two different methodologies are proposed and tested in term of global mass balance (what enters compared to what is burned). The detailed experimental flame surface data provided for the first time in this work should progressively allow improvement of turbulent premixed flame modeling approaches. (author)

  14. Gravitational lensing by a smoothly variable surface mass density

    Science.gov (United States)

    Paczynski, Bohdan; Wambsganss, Joachim

    1989-01-01

    The statistical properties of gravitational lensing due to smooth but nonuniform distributions of matter are considered. It is found that a majority of triple images had a parity characteristic for 'shear-induced' lensing. Almost all cases of triple or multiple imaging were associated with large surface density enhancements, and lensing objects were present between the images. Thus, the observed gravitational lens candidates for which no lensing object has been detected between the images are unlikely to be a result of asymmetric distribution of mass external to the image circle. In a model with smoothly variable surface mass density, moderately and highly amplified images tended to be single rather than multiple. An opposite trend was found in models which had singularities in the surface mass distribution.

  15. Surface defect detection of magnetic microwires by miniature rotatable robot inside SEM

    Directory of Open Access Journals (Sweden)

    Wenfeng Wan

    2016-09-01

    Full Text Available Surface defect is regarded as one critical factor that affects magnetic properties of magnetic microwires. However, current imaging techniques only allow to observe samples from one fixed direction, and thereby most of surface defects on microwire cannot be detected. Herein, we firstly develop a miniature rotatable robot inside scanning electron microscopy (SEM and propose a relevant control strategy to align the microwire onto the rotation axis of the robot. After that, the microwire is rotated continuously by 360o and all the surface defects on the microwire are observed from different directions successfully. Multidirectional observation results can be used to located heating inhomogeneity, which is the main cause of defects. Magnetic measurement results show that the effect of defects on domain wall (DW should be considered in device design. This research provides the direct evidence for surface defects’ distribution and effect, which can be adopted to provide guidance for improving magnetic wire’s fabrication process and designing logic circuits made from those magnetic wires.

  16. Detection of the Defect on the Metal Surface Using the Modulated Microwave

    International Nuclear Information System (INIS)

    Joo, G. T.; Jung, S. H.; Song, K. Y.; Kim, J. O.

    1999-01-01

    The defects on the metal surface, such as the ended circular pressed hole, the penetrated circular drilled hole, and the linear hollow lanes have been investigated by means of the microwave. In this experiment, frequency was set at 9.2GHz with 3kHz modulation, and the methods of reflection, transmission, fixed carrier frequency, and mod-demodulated technique have been used for investigating defects. The magnitudes of the microwave signals have been changed at the ended circular pressed hole and the penetrated circular drilled hole. The defect sizes that were estimated from the reflected microwave signals had the dimensions enlarged by twice the original size of the penetrated circular drilled hole and 2.5 times the original size of the ended circular pressed hole. The magnitudes of the reflected microwave signals from the linear hollow lane have increased with expansion of the width of the notch. In the linear hollow lane with the depth of 2.4mm, the reflected microwave signals versus the defect widths had a maximum value at the defect width of 50mm, and in the linear hollow lanes with the depths of 1.2mm and 0.45mm, the reflected microwave signals versus the defects widths had the maximum values each at the defect depths of 55mm

  17. Effects of ultrasonic instrumentation on enamel surfaces with various defects.

    Science.gov (United States)

    Kim, S-Y; Kang, M-K; Kang, S-M; Kim, H-E

    2018-03-13

    The aim of this study was to analyse the enamel damage caused by ultrasonic scaling of teeth with various enamel conditions that are difficult to identify by visual inspection, such as enamel cracks, early caries and resin restorations. In total, 120 tooth surfaces were divided into 4 experimental groups using a quantitative light-induced fluorescence-digital system: sound enamel group, enamel cracks group, early caries group and resin restoration group. A skilled dental hygienist performed ultrasonic scaling under a standardized set of conditions: a ≤ 15° angle between the scaler tip and tooth surface and 40-80 g of lateral pressure at the rate of 12 times/10 s. Following scaling, the depth of enamel damage was measured using a surface profilometer and observed using scanning electron microscopy (SEM). The damage depth was the greatest in the enamel cracks group (37.63 ± 34.42 μm), followed by the early caries group (26.81 ± 8.67 μm), resin restoration group (19.63 ± 6.73 μm) and the sound enamel group (17.00 ± 5.66 μm). The damage depth was significantly deeper in the enamel cracks and early caries groups than in the sound enamel group (P cracks, early caries and resin restoration groups. The results of this study suggest that ultrasonic scaling can cause further damage to teeth with enamel cracks, early caries and resin restorations. Therefore, accurate identification of tooth conditions and calculus before the initiation of ultrasonic scaling is necessary to minimize damage. © 2018 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

  18. Chevron defect at the intersection of grain boundaries with free surfaces in Au

    International Nuclear Information System (INIS)

    Radetic, T.; Lancon, F.; Dahmen, U.

    2002-01-01

    We have identified a new defect at the intersection between grain boundaries and surfaces in Au using atomic resolution transmission electron microscopy. At the junction line of 90 deg. tilt grain boundaries of (110)-(001) orientation with the free surface, a small segment of the grain boundary, about 1 nm in length, dissociates into a triangular region with a chevronlike stacking disorder and a distorted hcp structure. The structure and stability of these defects are confirmed by atomistic simulations, and we point out the relationship with the one-dimensional incommensurate structure of the grain boundary

  19. Surface determinants of low density lipoprotein uptake by endothelial cells

    International Nuclear Information System (INIS)

    Goeroeg, P.; Pearson, J.D.

    1984-01-01

    The surface sialic acid content of aortic endothelial cells in vitro was substantially lower in sparse cultures than at confluence. Binding of LDL to endothelial cells did not change at different culture densities and was unaffected by brief pretreatment with neuraminidase to partially remove surface sialic acid residues. In contrast, internalisation of LDL declined by a factor of 3 between low density cell cultures and confluent monolayers; neuraminidase pretreatment increased LDL uptake and the effect was most marked (>10-fold) at confluence. Pretreatment with cationised ferritin, which removed most of the surface sialic acid residues as well as glycosaminoglycans, increased LDL internalisation by up to 20-fold, again with most effect on confluent monolayers. Thus LDL uptake is inversely correlated with sialic acid content. We conclude that changes in the surface density of sialic acid (and possibly other charged) residues significantly modulate endothelial LDL uptake, and suggest that focal increases in LDL accumulation during atherogenesis may be related to alterations in endothelial endocytic properties at sites of increased cell turnover or damage. (author)

  20. Effects of rational surface density on resistive g turbulence

    International Nuclear Information System (INIS)

    Beklemishev, A.D.; Sugama, H.; Horton, W.

    1993-01-01

    The Beklemishev-Horton theory states that the anomalous transport coefficient is proportional to the density of rational surfaces provided that the interaction between the modes localized around different rational surfaces is weak compared with modes of the same helicity. The authors examine the effects of the density of states ρ using resistive g turbulence in 2D (single-helicity) and 3D (multi-helicity) simulations. They find that the modes with different helicities do not equipartition the available energy, but rather the coalescence or inverse cascade effect is strong so that a few low order mode rational surfaces receive most of the energy. The quasilinear flattening at the surfaces is a strong effect and they use bifurcation theory to derive that the effective diffusivity increases as χ eff = χ 0 ρ/(1 - Cρ) where C is a constant determined by interaction integrals. For a sufficiently high density of states Cρ ≤ 1, the higher order nonlinear interaction must be taken into account

  1. Application of a Saddle-Type Eddy Current Sensor in Steel Ball Surface-Defect Inspection.

    Science.gov (United States)

    Zhang, Huayu; Zhong, Mingming; Xie, Fengqin; Cao, Maoyong

    2017-12-05

    Steel ball surface-defect inspection was performed by using a new saddle-type eddy current sensor (SECS), which included a saddle coil and a signal conditioning circuit. The saddle coil was directly wound on the steel ball's outer bracket in a semi-circumferential direction. Driven by a friction wheel, the test steel ball rotated in a one-dimensional direction, such that the steel ball surface was fully scanned by the SECS. There were two purposes for using the SECS in the steel ball inspection system: one was to reduce the complexity of the unfolding wheel of the surface deployment mechanism, and the other was to reduce the difficulty of sensor processing and installation. Experiments were carried out on bearing steel balls in diameter of 8 mm with three types of representative and typical defects by using the SECS, and the results showed that the inspection system can detect surface defects as small as 0.05 mm in width and 0.1 mm in depth with high-repetition detection accuracy, and the detection efficiency of 5 pcs/s, which meet the requirement for inspecting ISO grade 10 bearing steel balls. The feasibility of detecting steel ball surface defects by SECS was verified.

  2. Ultralow energy ion beam surface modification of low density polyethylene.

    Science.gov (United States)

    Shenton, Martyn J; Bradley, James W; van den Berg, Jaap A; Armour, David G; Stevens, Gary C

    2005-12-01

    Ultralow energy Ar+ and O+ ion beam irradiation of low density polyethylene has been carried out under controlled dose and monoenergetic conditions. XPS of Ar+-treated surfaces exposed to ambient atmosphere show that the bombardment of 50 eV Ar+ ions at a total dose of 10(16) cm(-2) gives rise to very reactive surfaces with oxygen incorporation at about 50% of the species present in the upper surface layer. Using pure O+ beam irradiation, comparatively low O incorporation is achieved without exposure to atmosphere (approximately 13% O in the upper surface). However, if the surface is activated by Ar+ pretreatment, then large oxygen contents can be achieved under subsequent O+ irradiation (up to 48% O). The results show that for very low energy (20 eV) oxygen ions there is a dose threshold of about 5 x 10(15) cm(-2) before surface oxygen incorporation is observed. It appears that, for both Ar+ and O+ ions in this regime, the degree of surface modification is only very weakly dependent on the ion energy. The results suggest that in the nonequilibrium plasma treatment of polymers, where the ion flux is typically 10(18) m(-2) s(-1), low energy ions (<50 eV) may be responsible for surface chemical modification.

  3. Nanodrop on a nanorough solid surface: Density functional theory considerations

    Science.gov (United States)

    Berim, Gersh O.; Ruckenstein, Eli

    2008-07-01

    The density distributions and contact angles of liquid nanodrops on nanorough solid surfaces are determined on the basis of a nonlocal density functional theory. Two kinds of roughness, chemical and physical, are examined. The former considers the substrate as a sequence of two kinds of semi-infinite vertical plates of equal thicknesses but of different natures with different strengths for the liquid-solid interactions. The physical roughness involves an ordered set of pillars on a flat homogeneous surface. Both hydrophobic and hydrophilic surfaces were considered. For the chemical roughness, the contact angle which the drop makes with the flat surface increases when the strength of the liquid-solid interaction for one kind of plates decreases with respect to the fixed value of the other kind of plates. Such a behavior is in agreement with the Cassie-Baxter expression derived from macroscopic considerations. For the physical roughness on a hydrophobic surface, the contact angle which a drop makes with the plane containing the tops of the pillars increases with increasing roughness. Such a behavior is consistent with the Wenzel formula developed for macroscopic drops. For hydrophilic surfaces, as the roughness increases the contact angle first increases, in contradiction with the Wenzel formula, which predicts for hydrophilic surfaces a decrease of the contact angle with increasing roughness. However, a further increase in roughness changes nonmonotonously the contact angle, and at some roughness, the drop disappears and only a liquid film is present on the surface. It was also found that the contact angle has a periodic dependence on the volume of the drop.

  4. Diurnal and seasonal variations of surface water vapour density ...

    African Journals Online (AJOL)

    Diurnal and seasonal variations of surface water vapour density over some meteorological stations in Nigeria. ... Ife Journal of Science ... the three Sahelian stations, was 5.29±0.39; while during the rainy season, they were 21.72±1.22, 19.60±0.12 and 19.47±0.07 for the Southern, Midland and Northern regions respectively.

  5. Surface interactions involved in flashover with high density electronegative gases.

    Energy Technology Data Exchange (ETDEWEB)

    Hodge, Keith Conquest; Warne, Larry Kevin; Jorgenson, Roy Eberhardt; Wallace, Zachariah Red; Lehr, Jane Marie

    2010-01-01

    This report examines the interactions involved with flashover along a surface in high density electronegative gases. The focus is on fast ionization processes rather than the later time ionic drift or thermalization of the discharge. A kinetic simulation of the gas and surface is used to examine electron multiplication and includes gas collision, excitation and ionization, and attachment processes, gas photoionization and surface photoemission processes, as well as surface attachment. These rates are then used in a 1.5D fluid ionization wave (streamer) model to study streamer propagation with and without the surface in air and in SF6. The 1.5D model therefore includes rates for all these processes. To get a better estimate for the behavior of the radius we have studied radial expansion of the streamer in air and in SF6. The focus of the modeling is on voltage and field level changes (with and without a surface) rather than secondary effects, such as, velocities or changes in discharge path. An experiment has been set up to carry out measurements of threshold voltages, streamer velocities, and other discharge characteristics. This setup includes both electrical and photographic diagnostics (streak and framing cameras). We have observed little change in critical field levels (where avalanche multiplication sets in) in the gas alone versus with the surface. Comparisons between model calculations and experimental measurements are in agreement with this. We have examined streamer sustaining fields (field which maintains ionization wave propagation) in the gas and on the surface. Agreement of the gas levels with available literature is good and agreement between experiment and calculation is good also. Model calculations do not indicate much difference between the gas alone versus the surface levels. Experiments have identified differences in velocity between streamers on the surface and in the gas alone (the surface values being larger).

  6. Identifying apple surface defects using principal components analysis and artifical neural networks

    Science.gov (United States)

    Artificial neural networks and principal components were used to detect surface defects on apples in near-infrared images. Neural networks were trained and tested on sets of principal components derived from columns of pixels from images of apples acquired at two wavelengths (740 nm and 950 nm). I...

  7. An approach to determine a critical size for rolling contact fatigue initiating from rail surface defects

    NARCIS (Netherlands)

    Li, Z.; Zhao, X.; Dollevoet, R.P.B.J.

    2016-01-01

    A methodology for the determination of a critical size of surface defects, above which RCF can initiate, has been developed and demonstrated with its application to the passive type of squats under typical Dutch railway loading conditions. Such a methodology is based on stress evaluation of

  8. Noncontact AFM Imaging of Atomic Defects on the Rutile TiO2 (110) Surface

    DEFF Research Database (Denmark)

    Lauritsen, Jeppe Vang

    2015-01-01

    The atomic force microscope (AFM) operated in the noncontact mode (nc-AFM) offers a unique tool for real space, atomic-scale characterisation of point defects and molecules on surfaces, irrespective of the substrate being electrically conducting or non-conducting. The nc-AFM has therefore in rece...

  9. A Simulation Model of Focus and Radial Servos in Compact Disc Players with Disc Surface Defects

    DEFF Research Database (Denmark)

    Odgaard, Peter Fogh; Stoustrup, Jakob; Andersen, Palle

    2004-01-01

    Compact Disc players have been on the market in more than two decades.As a consequence most of the control servo problems have been solved. A large remaining problem to solve is the handling of Compact Discs with severe surface defects like scratches and fingerprints. This paper introduces a method...

  10. Detection of Surface Defects and Servo Signal Restoration for a Compact Disc Player

    DEFF Research Database (Denmark)

    Odgaard, Peter Fogh; Stoustrup, Jakob; Andersen, Palle

    2006-01-01

    Compact disc (CD) players have been on the market for more than two decades, and the involved technologies, including control are very mature. Some problems, however, still remain with respect to playing CDs having to surface defects like scratches and fingerprints. Two servo control loops are used...... of a scratch. The results of this experimental work show the potential of the method....

  11. Influence of relaxation processes on the evaluation of the metastable defect density in Cu(In,Ga)Se{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Maciaszek, M.; Zabierowski, P. [Faculty of Physics, Warsaw University of Technology, Koszykowa 75, Warszawa 00 662 (Poland)

    2016-06-07

    In this contribution, we investigated by means of numerical simulations the influence of relaxation processes related to metastable defects on electrical characteristics of Cu(In,Ga)Se{sub 2}. In particular, we analyzed the relaxation of a metastable state induced by illumination at a fixed temperature as well as the dependence of the hole concentration on the temperature during cooling. The knowledge of these two relaxation processes is crucial in the evaluation of the hole concentration in the relaxed state and after light soaking. We have shown that the distribution of the metastable defects can be considered frozen below 200 K. The hole capture cross section was estimated as ∼3 × 10{sup −15} cm{sup 2}. It was shown that the usually used cooling rates may lead to relevant changes of the hole concentration. We calculated the lower limit of the hole concentration after cooling, and we presented how it depends on densities of shallow acceptors and metastable defects. Moreover, we proposed a method which allows for the evaluation of shallow acceptor and metastable defect densities from two capacitance-voltage profiles measured in the relaxed and light soaking states. Finally, we indicated experimental conditions in which the influence of relaxation processes on the accuracy of this method is the smallest.

  12. Surface defects characterization in a quantum wire by coherent phonons scattering

    Energy Technology Data Exchange (ETDEWEB)

    Rabia, M. S. [Laboratoire de Mécanique des Structures et Energétique, Faculté du Génie de la Construction, Université. Mammeri de Tizi-Ouzou, BP 17 RP Hasnaoua II, Tizi-Ouzou 15000, Algérie m2msr@yahoo.fr (Algeria)

    2015-03-30

    The influence of surface defects on the scattering properties of elastic waves in a quasi-planar crystallographic waveguide is studied in the harmonic approximation using the matching method formalism. The structural model is based on three infinite atomic chains forming a perfect lattice surmounted by an atomic surface defect. Following the Landauer approach, we solve directly the Newton dynamical equation with scattering boundary conditions and taking into account the next nearest neighbour’s interaction. A detailed study of the defect-induced fluctuations in the transmission spectra is presented for different adatom masses. As in the electronic case, the presence of localized defect-induced states leads to Fano-like resonances. In the language of mechanical vibrations, these are called continuum resonances. Numerical results reveal the intimate relation between transmission spectra and localized defect states and provide a basis for the understanding of conductance spectroscopy experiments in disordered mesoscopic systems. The results could be useful for the design of phononic devices.

  13. Surface defects characterization in a quantum wire by coherent phonons scattering

    International Nuclear Information System (INIS)

    Rabia, M. S.

    2015-01-01

    The influence of surface defects on the scattering properties of elastic waves in a quasi-planar crystallographic waveguide is studied in the harmonic approximation using the matching method formalism. The structural model is based on three infinite atomic chains forming a perfect lattice surmounted by an atomic surface defect. Following the Landauer approach, we solve directly the Newton dynamical equation with scattering boundary conditions and taking into account the next nearest neighbour’s interaction. A detailed study of the defect-induced fluctuations in the transmission spectra is presented for different adatom masses. As in the electronic case, the presence of localized defect-induced states leads to Fano-like resonances. In the language of mechanical vibrations, these are called continuum resonances. Numerical results reveal the intimate relation between transmission spectra and localized defect states and provide a basis for the understanding of conductance spectroscopy experiments in disordered mesoscopic systems. The results could be useful for the design of phononic devices

  14. Polyaniline hybridized surface defective ZnO nanorods with long-term stable photoelectrochemical activity

    International Nuclear Information System (INIS)

    Bera, Susanta; Khan, Hasmat; Biswas, Indranil; Jana, Sunirmal

    2016-01-01

    Highlights: • Polyaniline (PANI) hybridized ZnO nanorods was synthesized by solution method. • Surface defects were found in the nanorods. • The hybrid material exhibited an enhancement in visible light absorption. • A long-term stable photoelectrochemical activity of the material was found. • Advancement in the properties would be PANI hybridization and surface defects. - Abstract: We report surfactant/template free precursor solution based synthesis of polyaniline (PANI) hybridized surface defective ZnO nanorods by a two-step process. Initially, ZnO nanorods have been prepared at 95 °C, followed by hybridization (coating) of PANI onto the ZnO via in situ polymerization of aniline monomer, forming ZnO-PANI nanohybrid (ZP). The structural properties of ZP have been analyzed by X-ray diffraction (XRD) and transmission electron microscopic (TEM) studies. The presence of surface defects especially the oxygen vacancies in ZnO has been characterized by photoluminescence emission, high resolution TEM, X-ray photoelectron spectroscopy (XPS) and micro-Raman spectral measurements. The chemical interaction of PANI with ZnO has been examined by Fourier transform infrared (FTIR) and XPS analyses. A significant enhancement in visible absorption of ZP sample is found as evidenced from UV–vis diffused reflectance spectral study. BET nitrogen adsorption-desorption isotherm shows an improved textural property (pore size, pore volume) of ZP. Moreover, a long-term stable photoelectrochemical activity (PEC) of ZP is found compare to pristine ZnO. The synergic effect of PANI hybridization and the presence of surface defects in ZnO NRs can enhance the PEC by prolonging the recombination rate of photogenerated charge carriers. The effect can also provide large number of active sites to make electrolyte diffusion and mass transportation easier in the nanohybrid. This simple synthesis strategy can be adopted for PANI hybridization with different metal oxide semiconductors

  15. Polyaniline hybridized surface defective ZnO nanorods with long-term stable photoelectrochemical activity

    Energy Technology Data Exchange (ETDEWEB)

    Bera, Susanta; Khan, Hasmat [Sol-Gel Division, CSIR-Central Glass and Ceramic Research Institute (CSIR-CGCRI), 196 Raja S.C. Mullick Road, P.O. Jadavpur University, Kolkata 700 032, West Bengal (India); Biswas, Indranil [Materials Characterization and Instrumentation Division, CSIR-Central Glass and Ceramic Research Institute (CSIR-CGCRI), 196 Raja S.C. Mullick Road, P.O. Jadavpur University, Kolkata 700 032, West Bengal (India); Jana, Sunirmal, E-mail: sjana@cgcri.res.in [Sol-Gel Division, CSIR-Central Glass and Ceramic Research Institute (CSIR-CGCRI), 196 Raja S.C. Mullick Road, P.O. Jadavpur University, Kolkata 700 032, West Bengal (India)

    2016-10-15

    Highlights: • Polyaniline (PANI) hybridized ZnO nanorods was synthesized by solution method. • Surface defects were found in the nanorods. • The hybrid material exhibited an enhancement in visible light absorption. • A long-term stable photoelectrochemical activity of the material was found. • Advancement in the properties would be PANI hybridization and surface defects. - Abstract: We report surfactant/template free precursor solution based synthesis of polyaniline (PANI) hybridized surface defective ZnO nanorods by a two-step process. Initially, ZnO nanorods have been prepared at 95 °C, followed by hybridization (coating) of PANI onto the ZnO via in situ polymerization of aniline monomer, forming ZnO-PANI nanohybrid (ZP). The structural properties of ZP have been analyzed by X-ray diffraction (XRD) and transmission electron microscopic (TEM) studies. The presence of surface defects especially the oxygen vacancies in ZnO has been characterized by photoluminescence emission, high resolution TEM, X-ray photoelectron spectroscopy (XPS) and micro-Raman spectral measurements. The chemical interaction of PANI with ZnO has been examined by Fourier transform infrared (FTIR) and XPS analyses. A significant enhancement in visible absorption of ZP sample is found as evidenced from UV–vis diffused reflectance spectral study. BET nitrogen adsorption-desorption isotherm shows an improved textural property (pore size, pore volume) of ZP. Moreover, a long-term stable photoelectrochemical activity (PEC) of ZP is found compare to pristine ZnO. The synergic effect of PANI hybridization and the presence of surface defects in ZnO NRs can enhance the PEC by prolonging the recombination rate of photogenerated charge carriers. The effect can also provide large number of active sites to make electrolyte diffusion and mass transportation easier in the nanohybrid. This simple synthesis strategy can be adopted for PANI hybridization with different metal oxide semiconductors

  16. Power Spectral Density Specification and Analysis of Large Optical Surfaces

    Science.gov (United States)

    Sidick, Erkin

    2009-01-01

    The 2-dimensional Power Spectral Density (PSD) can be used to characterize the mid- and the high-spatial frequency components of the surface height errors of an optical surface. We found it necessary to have a complete, easy-to-use approach for specifying and evaluating the PSD characteristics of large optical surfaces, an approach that allows one to specify the surface quality of a large optical surface based on simulated results using a PSD function and to evaluate the measured surface profile data of the same optic in comparison with those predicted by the simulations during the specification-derivation process. This paper provides a complete mathematical description of PSD error, and proposes a new approach in which a 2-dimentional (2D) PSD is converted into a 1-dimentional (1D) one by azimuthally averaging the 2D-PSD. The 1D-PSD calculated this way has the same unit and the same profile as the original PSD function, thus allows one to compare the two with each other directly.

  17. High-Density Infrared Surface Treatments of Refractories

    Energy Technology Data Exchange (ETDEWEB)

    Tiegs, T.N.

    2005-03-31

    Refractory materials play a crucial role in all energy-intensive industries and are truly a crosscutting technology for the Industries of the Future (IOF). One of the major mechanisms for the degradation of refractories and a general decrease in their performance has been the penetration and corrosion by molten metals or glass. Methods and materials that would reduce the penetration, wetting, and corrosive chemistry would significantly improve refractory performance and also maintain the quality of the processed liquid, be it metal or glass. This report presents the results of an R&D project aimed at investigating the use of high-density infrared (HDI) heating to surface treat refractories to improve their performance. The project was a joint effort between Oak Ridge National Laboratory (ORNL) and the University of Missouri-Rolla (UMR). HDI is capable of heating the near-surface region of materials to very high temperatures where sintering, diffusion, and melting can occur. The intended benefits of HDI processing of refractories were to (1) reduce surface porosity (by essentially sealing the surface to prevent liquid penetration), (2) allow surface chemistry changes to be performed by bonding an adherent coating onto the underlying refractory (in order to inhibit wetting and/or improve corrosion resistance), and (3) produce noncontact refractories with high-emissivity surface coatings.

  18. Simultaneous solution of the geoid and the surface density anomalies

    Science.gov (United States)

    Ardalan, A. A.; Safari, A.; Karimi, R.; AllahTavakoli, Y.

    2012-04-01

    The main application of the land gravity data in geodesy is "local geoid" or "local gravity field" modeling, whereas the same data could play a vital role for the anomalous mass-density modeling in geophysical explorations. In the realm of local geoid computations based on Geodetic Boundary Value Problems (GBVP), it is needed that the effect of the topographic (or residual terrain) masses be removed via application of the Newton integral in order to perform the downward continuation in a harmonic space. However, harmonization of the downward continuation domain may not be perfectly possible unless accurate information about the mass-density of the topographic masses be available. On the other hand, from the exploration point of view the unwanted topographical masses within the aforementioned procedure could be regarded as the signal. In order to overcome the effect of the remaining masses within the remove step of the GBVP, which cause uncertainties in mathematical modeling of the problem, here we are proposing a methodology for simultaneous solution of the geoid and residual surface density modeling In other words, a new mathematical model will be offered which both provides the needed harmonic space for downward continuation and at the same time accounts for the non-harmonic terms of gravitational field and makes use of it for residual mass density modeling within the topographic region. The presented new model enjoys from uniqueness of the solution, opposite to the inverse application of the Newton integral for mass density modeling which is non-unique, and only needs regularization to remove its instability problem. In this way, the solution of the model provides both the incremental harmonic gravitational potential on surface of the reference ellipsoid as the gravity field model and the lateral surface mass-density variations via the second derivatives of the non harmonic terms of gravitational field. As the case study and accuracy verification, the proposed

  19. Effect of surface contamination on osseointegration of dental implants surrounded by circumferential bone defects.

    Science.gov (United States)

    Mohamed, Seif; Polyzois, Ioannis; Renvert, Stefan; Claffey, Noel

    2010-05-01

    This study was designed to evaluate the effect of surface contamination on osseointegration of dental implants surrounded by a circumferential bone defect and to compare osseointegration around Osseotite with that around Nanotite implants. The premolars on both sides of the mandible in four beagle dogs were extracted. Following 4 months healing, two Nanotite implants and two Osseotite implants were partially inserted in the left side of each mandible. Some threads protruded from the tissues into the oral cavity. Following a 5 week healing period, the implants were removed and the contaminated part of each implant was cleaned. They were then installed to the full implant length on the contra lateral side of the mandibles. The coronal 5 mm of each implant was surrounded by 1 mm circumferential bone defect. Following 12 weeks of healing period, the dogs were sacrificed and biopsies were obtained. Ground sections were prepared for histomorphometric analysis. All implants were associated with direct bone-to-implant contact on the portion of the implant surface contaminated previously and surrounded by bone defect. Nanotite implants performed better than Osseotite implants. The results demonstrated that implant surfaces, which were contaminated previously and were surrounded by bone defects, can osseointegrate.

  20. Adhesion defective BHK cell mutant has cell surface heparan sulfate proteoglycan of altered properties

    DEFF Research Database (Denmark)

    Couchman, J R; Austria, R; Woods, A

    1988-01-01

    In the light of accumulating data that implicate cell surface heparan sulfate proteoglycans (HSPGs) with a role in cell interactions with extracellular matrix molecules such as fibronectin, we have compared the properties of these molecules in wild-type BHK cells and an adhesion-defective ricin......-resistant mutant (RicR14). Our results showed that the mutant, unlike BHK cells, cannot form focal adhesions when adherent to planar substrates in the presence of serum. Furthermore, while both cell lines possess similar amounts of cell surface HSPG with hydrophobic properties, that of RicR14 cells had decreased...... sulfation, reduced affinity for fibronectin and decreased half-life on the cell surface when compared to the normal counterpart. Our conclusions based on this data are that these altered properties may, in part, account for the adhesion defect in the ricin-resistant mutant. Whether this results from...

  1. Impurity diffusion, point defect engineering, and surface/interface passivation in germanium

    KAUST Repository

    Chroneos, Alexander I.

    2012-01-26

    In recent years germanium has been emerging as a mainstream material that could have important applications in the microelectronics industry. The principle aim of this study is to review investigations of the diffusion of technologically important p- and n-type dopants as well as surface and interface passivation issues in germanium. The diffusion of impurities in germanium is interrelated to the formation of clusters whenever possible, and possibilities for point defect engineering are discussed in view of recent results. The importance of electrically active defects on the Ge surface and interfaces is addressed considering strategies to suppress them and to passivate the surfaces/interfaces, bearing in mind their importance for advanced devices. © 2012 by WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Mathematical modelling of ultrasonic testing of components with defects close to a non-planar surface

    International Nuclear Information System (INIS)

    Westlund, Jonathan; Bostroem, Anders

    2011-05-01

    Nondestructive testing with ultrasound is a standard procedure in the nuclear power industry. To develop and qualify the methods extensive experimental work with test blocks is usually required. This can be very time-consuming and costly and it also requires a good physical intuition of the situation. A reliable mathematical model of the testing situation can, therefore, be very valuable and cost-effective as it can reduce experimental work significantly. A good mathematical model enhances the physical intuition and is very useful for parametric studies, as a pedagogical tool, and for the qualification of procedures and personnel. The aim of the present report is to describe work that has been performed to model ultrasonic testing of components that contain a defect close to a nonplanar surface. For nuclear power applications this may be a crack or other defect on the inside of a pipe with a diameter change or connection. This is an extension of the computer program UTDefect, which previously only admits a planar back surface (which is often applicable also to pipes if the pipe diameter is large enough). The problems are investigated in both 2D and 3D, and in 2D both the simpler anti-plane (SH) and the in-plane (P-SV) problem are studied. The 2D investigations are primarily solved to get a 'feeling' for the solution procedure, the discretizations, etc. In all cases an integral equation approach with a Green's function in the kernel is taken. The nonplanar surface is treated by the boundary element method (BEM) where a division of the surface is made in small elements. The defects are mainly cracks, strip-like (in 2D) or rectangular (in 3D), and these are treated with more analytical methods. In 2D also more general defects are treated with the help of their transition (T) matrix. As in other parts of UTDefect the ultrasonic probes in transmission and reception are included in the model. In 3D normalization by a side drilled hole is possible. Some numerical results

  3. A surface defect detection method based on multi-feature fusion

    Science.gov (United States)

    Wu, Xiaojun; Xiong, Huijiang; Yu, Zhiyang; Wen, Peizhi

    2017-07-01

    Automatic inspection takes a great role in guaranteeing the product quality. But one of the limitations of current inspection algorithms is either product specific or problem specific. In this paper, we propose a defect detection method based on three image features fusion for variety of industrial products surface detection. The proposed method learns sub-image gray level difference, color histogram and pixel regularity of qualified images off-line and test the images based on the detection results of these three image features. It avoids the feature training of defect products as it is difficult to collect large amount of defect samples. The experimental results show that the detection accuracy is between 93% and 98% and the approach is efficient for the real time applications of industrial product inspect.

  4. An Analytical Model for Prediction of Magnetic Flux Leakage from Surface Defects in Ferromagnetic Tubes

    Directory of Open Access Journals (Sweden)

    Suresh V.

    2016-02-01

    Full Text Available In this paper, an analytical model is proposed to predict magnetic flux leakage (MFL signals from the surface defects in ferromagnetic tubes. The analytical expression consists of elliptic integrals of first kind based on the magnetic dipole model. The radial (Bz component of leakage fields is computed from the cylindrical holes in ferromagnetic tubes. The effectiveness of the model has been studied by analyzing MFL signals as a function of the defect parameters and lift-off. The model predicted results are verified with experimental results and a good agreement is observed between the analytical and the experimental results. This analytical expression could be used for quick prediction of MFL signals and also input data for defect reconstructions in inverse MFL problem.

  5. Eliminating Vertical Stripe Defects on Silicon Steel Surface by L1/2 Regularization

    Directory of Open Access Journals (Sweden)

    Wenfeng Jing

    2011-01-01

    Full Text Available The vertical stripe defects on silicon steel surface seriously affect the appearance and electromagnetic properties of silicon steel products. Eliminating such defects is adifficult and urgent technical problem. This paper investigates the relationship between the defects and their influence factors by classification methods. However, when the common classification methods are used in the problem, we cannot obtain a classifier with high accuracy. Byanalysis of the data set, we find that it is imbalanced and inconsistent. Because the common classification methods are based on accuracy-maximization criterion, they are not applicable to imbalanced and inconsistent data set. Thus, we propose asupport-degree-maximization criterion and anovel cost-sensitive loss function and also establish an improved L1/2 regularization approach for solution of the problem. Moreover, by employing reweighted iteration gradient boosting algorithm, we obtain a linear classifier with a high support degree. Through analyzing the classifier, we formulate a rule under which the silicon steel vertical stripe defects do not occur in the existing production environment. By applying the proposed rule to 50TW600 silicon steel production, the vertical stripe defects of the silicon steel products have been greatly decreased.

  6. Effect of He+ fluence on surface morphology and ion-irradiation induced defect evolution in 7075 aluminum alloys

    Science.gov (United States)

    Ni, Kai; Ma, Qian; Wan, Hao; Yang, Bin; Ge, Junjie; Zhang, Lingyu; Si, Naichao

    2018-02-01

    The evolution of microstructure for 7075 aluminum alloys with 50 Kev helium ions irradiation were studied by using optical microscopy (OM), scanning electron microscopy (SEM), x-ray diffraction (XRD) and transmission electron microscopy (TEM). The fluences of 1 × 1015, 1 × 1016 and 1 × 1017 ions cm-2 were selected, and irradiation experiments were conducted at room temperatures. The transmission process of He+ ions was simulated by using SRIM software, including distribution of ion ranges, energy losses and atomic displacements. Experimental results show that irradiated pits and micro-cracks were observed on irradiation sample surface, and the size of constituent particles (not including Mg2Si) decreased with the increasing dose. The x-ray diffraction results of the pair of peaks is better resolved in irradiated samples might indicate that the stressed structure consequence due to crystal defects (vacancies and interstitials) after He+ implantation. TEM observation indicated that the density of MgZn2 phase was significantly reduced after helium ion irradiation which is harmful to strength. Besides, the development of compressive stress produced a large amount of dislocation defects in the 1015 ions cm-2 sample. Moreover, higher fluence irradiation produced more dislocations in sample. At fluence of 1016 ions cm-2, dislocation wall formed by dislocation slip and aggregation in the interior of grains, leading to the refinement of these grains. As fluence increased to 1017 ions cm-2, dislocation loops were observed in pinned dislocation. Moreover, dislocation as effective defect sink, irradiation-induced vacancy defects aggregated to these sinks, and resulted in the formation of helium bubbles in dislocation.

  7. Controlling surface defects of non-stoichiometric copper-indium-sulfide quantum dots.

    Science.gov (United States)

    Park, Jae Chul; Nam, Yoon Sung

    2015-12-15

    Quantum dots (QDs) can be used for a wide range of practical applications including solar energy conversion, light-emitting display, bio-imaging, and sensing. However, toxic heavy metal elements of Pb- and Cd-based QDs cause potential environmental problems and limit their wide applicability. To overcome this limitation, CuInS2 (CIS) QDs, which have a bulk bandgap energy of 1.5eV and relatively high absorptivity, can be a good alternative. However the photoluminescence quantum yield (PLQY) of CIS QDs is too low for practical applications. Here we investigate the effects of experimental factors in the solution synthesis of CIS/ZnS QDs on intrinsic defects and surface defects from photoluminescence (PL) analysis. A heating-up method is used with dodecanethiol as a sulfur source, a ligand, and a medium. The Cu-to-In feeding ratio is changed to control the PL spectrum in the range of visible to near infrared (NIR) frequencies. The PLQY is increased above 40% in all of the ranges through ZnS shell passivation and additional process optimization (e.g., controlled cooling rate and additional feeding of In(3+) ion precursor). This work demonstrates the role of intrinsic defects in PL and the importance of suppressing the formation of the surface defects to increase the PLQY. Copyright © 2015 Elsevier Inc. All rights reserved.

  8. Improving surface and defect center chemistry of fluorescent nanodiamonds for imaging purposes--a review.

    Science.gov (United States)

    Nagl, Andreas; Hemelaar, Simon Robert; Schirhagl, Romana

    2015-10-01

    Diamonds are widely used for jewelry owing to their superior optical properties accounting for their fascinating beauty. Beyond the sparkle, diamond is highly investigated in materials science for its remarkable properties. Recently, fluorescent defects in diamond, particularly the negatively charged nitrogen-vacancy (NV(-)) center, have gained much attention: The NV(-) center emits stable, nonbleaching fluorescence, and thus could be utilized in biolabeling, as a light source, or as a Förster resonance energy transfer donor. Even more remarkable are its spin properties: with the fluorescence intensity of the NV(-) center reacting to the presence of small magnetic fields, it can be utilized as a sensor for magnetic fields as small as the field of a single electron spin. However, a reproducible defect and surface and defect chemistry are crucial to all applications. In this article we review methods for using nanodiamonds for different imaging purposes. The article covers (1) dispersion of particles, (2) surface cleaning, (3) particle size selection and reduction, (4) defect properties, and (5) functionalization and attachment to nanostructures, e.g., scanning probe microscopy tips.

  9. Size Effects on Surface Elastic Waves in a Semi-Infinite Medium with Atomic Defect Generation

    Directory of Open Access Journals (Sweden)

    F. Mirzade

    2013-01-01

    Full Text Available The paper investigates small-scale effects on the Rayleigh-type surface wave propagation in an isotopic elastic half-space upon laser irradiation. Based on Eringen’s theory of nonlocal continuum mechanics, the basic equations of wave motion and laser-induced atomic defect dynamics are derived. Dispersion equation that governs the Rayleigh surface waves in the considered medium is derived and analyzed. Explicit expressions for phase velocity and attenuation (amplification coefficients which characterize surface waves are obtained. It is shown that if the generation rate is above the critical value, due to concentration-elastic instability, nanometer sized ordered concentration-strain structures on the surface or volume of solids arise. The spatial scale of these structures is proportional to the characteristic length of defect-atom interaction and increases with the increase of the temperature of the medium. The critical value of the pump parameter is directly proportional to recombination rate and inversely proportional to deformational potentials of defects.

  10. THE IMPACT OF THE METHOD OF UNDERLAY SURFACE PROCESSING ON THE DEVELOPMENT OF DEFECTS IN EPITAXIAL COMPOSITIONS IN THE COURSE OF SILICON PHOTO-TRANSDUCERS PRODUCTION

    Directory of Open Access Journals (Sweden)

    Zoya Nikonova

    2017-06-01

    Full Text Available For the production of silicon photo-transducers (PhT the acquisition of epitaxial compositions (EC with high resistivity of working layer. One of the main parameters characterizing the quality of EC is the density of dislocation and other structural defects. Great impact on the development of defects during epitaxial growth is produced by the quality of underlay preparation before that. Multiple research of relatively thin (less than 20-30 microns epitaxial layers demonstrated, that contamination or damages of underlay surface cause the development of defects of wrapping, counterparts, macroscopic protuberances in the growing layer. During inverted epitaxy there are no high requirements as for structural perfection of epitaxial layer as far as in PhT, produced on the basis of EC for which inverted silicon structures (ISS serve with the working layer of mono-crystal substrate. Therefore in inverted epitaxy it is the problem of the development in the course of defects growth not in epitaxial layer, but in underlay, that becomes the major one. The processes of the development of defects in underlay in the course of growing thick (approximately 300 microns epitaxial layer are scarcely researched by now. Scientists sustained the idea that when using dislocation-free underlays for growing in the working layer of ISS there are dislocations with the density of 103 sm-2 and more. Thus, investigation of the factors that determine the development of dislocations in underlay in the process of epitaxy, has now gained great practical value.

  11. Interfacial Tension and Surface Pressure of High Density Lipoprotein, Low Density Lipoprotein, and Related Lipid Droplets

    DEFF Research Database (Denmark)

    Ollila, O. H. S.; Lamberg, A.; Lehtivaara, M.

    2012-01-01

    Lipid droplets play a central role in energy storage and metabolism on a cellular scale. Their core is comprised of hydrophobic lipids covered by a surface region consisting of amphiphilic lipids and proteins. For example, high and low density lipoproteins (HDL and LDL, respectively....... Here we use coarse-grained molecular-dynamics simulations to consider a number of related issues by calculating the interfacial tension in protein-free lipid droplets, and in HDL and LDL particles mimicking physiological conditions. First, our results suggest that the curvature dependence...

  12. Surface magnetization and the role of pattern defects in various types of ripple patterned films

    International Nuclear Information System (INIS)

    Colino, Jose M; Arranz, Miguel A; Barbero, Antonio J; Bollero, A; Camarero, J

    2016-01-01

    We present a detailed study of the magnetic properties of cobalt films with wide-area nanoscale ripple patterns, either on their surface only, or on both the film surface and substrate interface. Angular dependence vectorial-resolved magnetometry measurements and magnetic force microscopy with in situ magnetic field have been used to determine the magnetization reversal processes to correlate them to the different patterned nanostructures. All the samples show well-defined uniaxial magnetic anisotropy with the anisotropy axis lying along the ripple direction. Atomic force microscopy of the different types of pattern reveals various pattern defects: height corrugation and breaks of continuity along the ripple direction, and overlapping ripples and Y-shaped defects (pattern dislocation) across the pattern. In spite of the existence of such customary defects of erosive-regime patterns, the type of low-amplitude, surface-patterned films remarkably behave as a macrospin over almost the whole in-plane angular range (340°), with negligible spread of anisotropy axis or energy. In turn, it is found that high-amplitude surface-patterned films develop an angular distribution of anisotropy axes, probably related to the large distribution of amplitudes in a pattern of short ripples, and a significant distribution of anisotropy fields ΔH k /H k up to 15%. On the other hand, films grow on pre-patterned silicon with a significantly longer mean ripple length, and develop a larger anisotropy energy with H k up to 110 mT, probably because of the double interface effect. The switching fields close to the magnetization easy axis of all types of ripple pattern are not well reproduced by the macrospin approximation, but the observed pattern defects seem to be not responsible for the domain wall pinning that occurs with the field applied along the ripple direction. (paper)

  13. Topological defects govern crack front motion and facet formation on broken surfaces

    Science.gov (United States)

    Kolvin, Itamar; Cohen, Gil; Fineberg, Jay

    2018-02-01

    Cracks develop intricate patterns on the surfaces that they create. As faceted fracture surfaces are commonly formed by slow tensile cracks in both crystalline and amorphous materials, facet formation and structure cannot reflect microscopic order. Although fracture mechanics predict that slow crack fronts should be straight and form mirror-like surfaces, facet-forming fronts propagate simultaneously within different planes separated by steps. Here we show that these steps are topological defects of crack fronts and that crack front separation into disconnected overlapping segments provides the condition for step stability. Real-time imaging of propagating crack fronts combined with surface measurements shows that crack dynamics are governed by localized steps that drift at a constant angle to the local front propagation direction while their increased dissipation couples to long-ranged elasticity to determine front shapes. We study how three-dimensional topology couples to two-dimensional fracture dynamics to provide a fundamental picture of how patterned surfaces are generated.

  14. Sub-surface defects detection of by using active thermography and advanced image edge detection

    International Nuclear Information System (INIS)

    Tse, Peter W.; Wang, Gaochao

    2017-01-01

    Active or pulsed thermography is a popular non-destructive testing (NDT) tool for inspecting the integrity and anomaly of industrial equipment. One of the recent research trends in using active thermography is to automate the process in detecting hidden defects. As of today, human effort has still been using to adjust the temperature intensity of the thermo camera in order to visually observe the difference in cooling rates caused by a normal target as compared to that by a sub-surface crack exists inside the target. To avoid the tedious human-visual inspection and minimize human induced error, this paper reports the design of an automatic method that is capable of detecting subsurface defects. The method used the technique of active thermography, edge detection in machine vision and smart algorithm. An infrared thermo-camera was used to capture a series of temporal pictures after slightly heating up the inspected target by flash lamps. Then the Canny edge detector was employed to automatically extract the defect related images from the captured pictures. The captured temporal pictures were preprocessed by a packet of Canny edge detector and then a smart algorithm was used to reconstruct the whole sequences of image signals. During the processes, noise and irrelevant backgrounds exist in the pictures were removed. Consequently, the contrast of the edges of defective areas had been highlighted. The designed automatic method was verified by real pipe specimens that contains sub-surface cracks. After applying such smart method, the edges of cracks can be revealed visually without the need of using manual adjustment on the setting of thermo-camera. With the help of this automatic method, the tedious process in manually adjusting the colour contract and the pixel intensity in order to reveal defects can be avoided. (paper)

  15. Mapping surface charge density of lipid bilayers by quantitative surface conductivity microscopy

    DEFF Research Database (Denmark)

    Klausen, Lasse Hyldgaard; Fuhs, Thomas; Dong, Mingdong

    2016-01-01

    Local surface charge density of lipid membranes influences membrane-protein interactions leading to distinct functions in all living cells, and it is a vital parameter in understanding membrane-binding mechanisms, liposome design and drug delivery. Despite the significance, no method has so far...

  16. InP layers with low density of defects: effect of holmium and erbium admixture

    Czech Academy of Sciences Publication Activity Database

    Procházková, Olga; Novotný, Jan; Zavadil, Jiří; Kohout, Jindřich; Žďánský, Karel

    Roč. 48, 9 Special Issue (1997), s. 66-69 ISSN 0013-578X. [Development of Materials Science in Research and Education - DMS-RE 1997 /7./. Kočovce, 09.06.1997-11.06.1997] R&D Projects: GA ČR GA102/96/1238 Keywords : semiconductors * epitaxial growth * rare earth compounds * crystal defects Subject RIV: CA - Inorganic Chemistry

  17. Phase Retrieval System for Assessing Diamond Turning and Optical Surface Defects

    Science.gov (United States)

    Dean, Bruce; Maldonado, Alex; Bolcar, Matthew

    2011-01-01

    An optical design is presented for a measurement system used to assess the impact of surface errors originating from diamond turning artifacts. Diamond turning artifacts are common by-products of optical surface shaping using the diamond turning process (a diamond-tipped cutting tool used in a lathe configuration). Assessing and evaluating the errors imparted by diamond turning (including other surface errors attributed to optical manufacturing techniques) can be problematic and generally requires the use of an optical interferometer. Commercial interferometers can be expensive when compared to the simple optical setup developed here, which is used in combination with an image-based sensing technique (phase retrieval). Phase retrieval is a general term used in optics to describe the estimation of optical imperfections or aberrations. This turnkey system uses only image-based data and has minimal hardware requirements. The system is straightforward to set up, easy to align, and can provide nanometer accuracy on the measurement of optical surface defects.

  18. Multifrequency eddy current examination for surface defects detection of hot steel products

    International Nuclear Information System (INIS)

    Hiroshima, Tatsuo; Sakamoto, Takahide; Takahashi, Akio; Miyata, Kenichi.

    1985-01-01

    Multifrequency eddy current testing method using probe coils has been studied for surface defects detection in hot steel products at high temperature over the magnetic Curie point. The conventional signal processing method is not available for suppression of an undesirable signal caused by lift-off variation or unevenness in inspected surfaces, because the undesirable signal pattern is similar to a defect signal pattern. In order to suppress the undesirable signal a new dual frequency signal processing method using three phase rotators has been developed, and was applied to several hot steel inspections. The results are as follows. 1. In the rotating eddy current machine for hot steel rods, the lift-off variation signal caused by a wobble of rods or the difference between rotating center and pass center of rods can be suppressed. A long seam or crack whose depth is more than 0.5mm can be detected. 2. In the hot inspection for continuously cast slabs, the signal caused by oscillation mark whose depth is under 1 mm can be suppressed. A fine transversal crack whose depth is 2 mm can be detected. 3. In the hot inspection for round billets, the lift-off variation signal caused by oval shape can be eliminated, and a crack which is deeper than 1.5 mm can be clearly detected. The detectability of defects can be improved by the analysis of dual frequency signal pattern. (author)

  19. Photoluminescence transient study of surface defects in ZnO nanorods grown by chemical bath deposition

    Science.gov (United States)

    Barbagiovanni, E. G.; Strano, V.; Franzò, G.; Crupi, I.; Mirabella, S.

    2015-03-01

    Two deep level defects (2.25 and 2.03 eV) associated with oxygen vacancies (Vo) were identified in ZnO nanorods (NRs) grown by low cost chemical bath deposition. A transient behaviour in the photoluminescence (PL) intensity of the two Vo states was found to be sensitive to the ambient environment and to NR post-growth treatment. The largest transient was found in samples dried on a hot plate with a PL intensity decay time, in air only, of 23 and 80 s for the 2.25 and 2.03 eV peaks, respectively. Resistance measurements under UV exposure exhibited a transient behaviour in full agreement with the PL transient, indicating a clear role of atmospheric O2 on the surface defect states. A model for surface defect transient behaviour due to band bending with respect to the Fermi level is proposed. The results have implications for a variety of sensing and photovoltaic applications of ZnO NRs.

  20. Density functional theory calculations of point defects and hydrogen isotopes in Li4SiO4

    Directory of Open Access Journals (Sweden)

    Xiaogang Xiang

    2015-10-01

    Full Text Available The Li4SiO4 is a promising breeder material for future fusion reactors. Radiation induced vacancies and hydrogen isotope related impurities are the major types of point defects in this breeder material. In present study, various kinds of vacancies and hydrogen isotopes related point defects in Li4SiO4 are investigated through density functional theory (DFT calculations. The band gap of Li4SiO4 is determined by UV-Vis diffuse reflectance spectroscopy experiments. Formation energies of all possible charge states of Li, Si and O vacancies are calculated using DFT methods. Formation energies of possible charge states of hydrogen isotopes substitution for Li and O are also calculated. We found that Li-vacancies will dominate among all vacancies in neutral charge state under radiation conditions and the O, Li, and Si vacancies (VO,VLi,VSi are stable in charge states +2, -1, -4 for most of the range of Fermi level, respectively. The interstitial hydrogen isotopes (Hi and substitutional HLi are stable in the charge states +1, 0 for most of the range of Fermi level, respectively. Moreover, substitutional HO are stable in +1 charge states. We also investigated the process of tritium recovery by discussing the interaction between interstitial H and Li-vacancy, O-vacancy, and found that H O + and H Li 0 are the most common H related defects during radiation process.

  1. Atomistic simulations of surface segregation of defects in solid oxide electrolytes

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Hark B., E-mail: hblee@stanford.edu [Department of Mechanical Engineering, Stanford University, CA 94305-4040 (United States); Prinz, Friedrich B., E-mail: fprinz@stanford.edu [Department of Mechanical Engineering, Stanford University, CA 94305-4040 (United States); Cai, Wei, E-mail: caiwei@stanford.edu [Department of Mechanical Engineering, Stanford University, CA 94305-4040 (United States)

    2010-04-15

    We performed atomistic simulations of yttria-stabilized zirconia (YSZ) and gadolinia-doped ceria (GDC) to study the segregation of point defects near (1 0 0) surfaces. A hybrid Monte Carlo-molecular dynamics algorithm was developed to sample the equilibrium distributions of dopant cations and oxygen vacancies. The simulations predict an increase of dopant concentration near the surface, which is consistent with experimental observations. Oxygen vacancies are also found to segregate in the first anion layer beneath the surface and to be depleted in the subsequent anion layers. While the ionic size mismatch between dopant and host cations has been considered as a driving force for dopant segregation to the surface, our simulations show that the correlation between individual point defects plays a dominant role in determining their equilibrium distributions. This correlation effect leads to more pronounced dopant segregation in GDC than in YSZ, even though the size mismatch between dopant and host cations is much greater in YSZ than in GDC.

  2. Imaging of surfaces and defects of crystals. Progress report, May 1, 1978--April 30, 1979

    International Nuclear Information System (INIS)

    Cowley, J.M.

    1979-04-01

    The possibility of obtaining electron diffraction patterns from very small specimen regions combined with high resolution imaging by use of scanning transmission electron microscopy (STEM) allows the detailed study of small nuclei of reaction products or of crystal defects. The capabilities of this method have been extended by the design and construction of a TV system for the viewing and recording of microdiffraction patterns from our STEM instrument so that clear patterns can be obtained from regions as small as 10A in diameter. This system has been applied to the study of initial stages of oxidation of chromium films, revealing the presence of very small oxide nuclei and identifying these crystals as having a previously unsuspected spinel structure. The further stages of growth of oxides on chromium are being investigated. Initial results have also been obtained on the surface structure of oxides such as MgO. The extension of previous work on the diffraction from, and imaging of crystal surfaces by the use of medium-to-low energy electrons (15 to 1 keV) has allowed a much more complete understanding of the contrast-producing mechanisms. Application to the study of pyrolytic graphite surfaces has given a clear picture of the mosaic structure and defect distribution and provided a basis for the more reliable and quantitative general use of these techniques in surface structure analysis

  3. The role of surface defects in HOPG on the electrochemical and physical deposition of Ag

    Directory of Open Access Journals (Sweden)

    R. PETROVIC

    1999-08-01

    Full Text Available The role of defects on a substrate surface during the initial stages of nucleation and growth of Ag deposited electrochemically and physically on highly oriented pyrolytic graphite (HOPG has been observed ex situ by scanning tunneling microscopy (STM. The silver was electrodeposited under current controlled electrochemical conditions at 26 µA/cm2, which corresponded to a deposition rate of 0.1 monolayers (ML per second. For comparison, physical deposition of Ag on HOPG was performed by DC Ar+ ion sputtering, at the same deposition rate and for the same deposition times. In both cases, Ag grows in an island growth mode, but the distribution of the islands appears to be quite different. In physical deposition, the Ag islands are almost homogeneously distributed over the substrate surface and a slight accumulation of islands on steps does not contribute significantly to the overall morphology. This indicates the crucial role of point defects on the substrate in the initial stages of nucleation. In electrochemical deposition, more lined defects are observed after a flow of current, and their role in the beginning of the nucleation is more pronounced. Lined defects are responsible for the string-like shaped domains of deposited atoms. Also, the existence of string-like shaped nucleation exclusion zones is indicated. The problem of the formation of nucleation exclusion zones, which appear only in electrochemical deposition, has been reconsidered and a new explanaton of their formation is given. A mathematical model for the calculation of the radius of the nucleation exclusion zone has been developed.

  4. Intracellular transport of low density lipoprotein-derived cholesterol is defective in Niemann-Pick type C fibroblasts

    International Nuclear Information System (INIS)

    Liscum, L.; Ruggiero, R.M.; Faust, J.R.

    1989-01-01

    Niemann-Pick disease type C (NPC) is characterized by substantial intracellular accumulation of unesterified cholesterol. The accumulation of unesterified cholesterol in NPC fibroblasts cultured with low density lipoprotein (LDL) appears to result from the inability of LDL to stimulate cholesterol esterification in addition to impaired LDL-mediated downregulation of LDL receptor activity and cellular cholesterol synthesis. Although a defect in cholesterol transport in NPC cells has been inferred from previous studies, no experiments have been reported that measure the intracellular movement of LDL-cholesterol specifically. We have used four approaches to assess intracellular cholesterol transport in normal and NPC cells and have determined the following: (a) mevinolin-inhibited NPC cells are defective in using LDL-cholesterol for growth. However, exogenously added mevalonate restores cell growth equally in normal and NPC cells; (b) the transport of LDL-derived [3H]cholesterol to the plasma membrane is slower in NPC cells, while the rate of appearance of [3H]acetate-derived, endogenously synthesized [3H]cholesterol at the plasma membrane is the same for normal and NPC cells; (c) in NPC cells, LDL-derived [3H]cholesterol accumulates in lysosomes to higher levels than normal, resulting in defective movement to other cell membranes; and (d) incubation of cells with LDL causes an increase in cholesterol content of NPC lysosomes that is threefold greater than that observed in normal lysosomes. Our results indicate that a cholesterol transport defect exists in NPC that is specific for LDL-derived cholesterol

  5. Si clusters/defective graphene composites as Li-ion batteries anode materials: A density functional study

    International Nuclear Information System (INIS)

    Li, Meng; Liu, Yue-Jie; Zhao, Jing-xiang; Wang, Xiao-guang

    2015-01-01

    Highlights: • We study the interaction between Si clusters with pristine and defective graphene. • We find that the binding strength of Si clusters on graphene can be enhanced to different degrees after introducing various defects. • It is found that both graphene and Si cluster in the Si/graphene composites can preserve their Li uptake ability. - Abstract: Recently, the Si/graphene hybrid composites have attracted considerable attention due to their potential application for Li-ion batteries. How to effectively anchor Si clusters to graphene substrates to ensure their stability is an important factor to determine their performance for Li-ion batteries. In the present work, we have performed comprehensive density functional theory (DFT) calculations to investigate the geometric structures, stability, and electronic properties of the deposited Si clusters on defective graphenes as well as their potential applications for Li-ion batteries. The results indicate that the interfacial bonding between these Si clusters with the pristine graphene is quietly weak with a small adsorption energy (<−0.21 eV). Due to the presence of vacancy site, the binding strength of Si clusters on defective graphene is much stronger than that of pristine one, accompanying with a certain amount of charge transfer from Si clusters to graphene substrates. Moreover, the ability of Si/graphene hybrids for Li uptake is studied by calculating the adsorption of Li atoms. We find that both graphenes and Si clusters in the Si/graphene composites preserve their Li uptake ability, indicating that graphenes not only server as buffer materials for accommodating the expansion of Si cluster, but also provide additional intercalation sites for Li

  6. Zinc surface complexes on birnessite: A density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Kwon, Kideok D.; Refson, Keith; Sposito, Garrison

    2009-01-05

    Biogeochemical cycling of zinc is strongly influenced by sorption on birnessite minerals (layer-type MnO2), which are found in diverse terrestrial and aquatic environments. Zinc has been observed to form both tetrahedral (Zn{sup IV}) and octahedral (Zn{sup VI}) triple-corner-sharing surface complexes (TCS) at Mn(IV) vacancy sites in hexagonal birnessite. The octahedral complex is expected to be similar to that of Zn in the Mn oxide mineral, chalcophanite (ZnMn{sub 3}O{sub 7} {center_dot} 3H{sub 2}O), but the reason for the occurrence of the four-coordinate Zn surface species remains unclear. We address this issue computationally using spin-polarized Density Functional Theory (DFT) to examine the Zn{sub IV}-TCS and Zn{sup VI}-TCS species. Structural parameters obtained by DFT geometry optimization were in excellent agreement with available experimental data on Zn-birnessites. Total energy, magnetic moments, and electron-overlap populations obtained by DFT for isolated Zn{sup IV}-TCS revealed that this species is stable in birnessite without a need for Mn(III) substitution in the octahedral sheet and that it is more effective in reducing undersaturation of surface O at a Mn vacancy than is Zn{sub VI}-TCS. Comparison between geometry-optimized ZnMn{sub 3}O{sub 7} {center_dot} 3H{sub 2}O (chalcophanite) and the hypothetical monohydrate mineral, ZnMn{sub 3}O{sub 7} {center_dot} H{sub 2}O, which contains only tetrahedral Zn, showed that the hydration state of Zn significantly affects birnessite structural stability. Finally, our study also revealed that, relative to their positions in an ideal vacancy-free MnO{sub 2}, Mn nearest to Zn in a TCS surface complex move toward the vacancy by 0.08-0.11 {angstrom}, while surface O bordering the vacancy move away from it by 0.16-0.21 {angstrom}, in agreement with recent X-ray absorption spectroscopic analyses.

  7. Research on Forming Mechanisms and Controlling Measurements for Surface Light Spot Defects of Galvanizing Steel Coils for Automobile Use

    Science.gov (United States)

    Guangmin, Wei; Haiyan, Sun; Jianqiang, Shi; Lianxuan, Wang; Haihong, Wu

    When producing high surface quality galvanizing steel coils for automobile use, there are always many light spots on the surface since Hansteel CGL No.1 has been put into operation. The defect samples were analyzed by SEM and EDS. The result shows that cause for light spot is not only one. There are more Mn and P in high strength auto sheet, which can result in difficulty to be cleaned off the oxide on the hot rolled coils, so the defects coming. This is why the defects come with high strength auto sheet. When coils galvanized, the defects can't be covered up. To the contrary, the defects will be more obvious when zinc growing on the surface. And sometimes zinc or residue can adhere to work rolls when strips passing through SPM. The deposits then press normal coating. So the light spots come more. When the defect comes from pressing, there is no defect on steel base. The causation is found and measures were taken including high pressure cleaning equipments adopted. Result shows that the defects disappeared.

  8. Mathematical Modeling of Radiant Heat Transfer in Mirror Systems Considering Deep Reflecting Surface Defects

    Directory of Open Access Journals (Sweden)

    V. V. Leonov

    2014-01-01

    Full Text Available When designing large-sized mirror concentrating systems (MCS for high-temperature solar power plants, one must have at disposal reasonably reliable and economical methods and tools, making it possible to analyze its characteristics, to predict them depending on the operation conditions and accordingly to choose the most suitable system for the solution of particular task.Experimental determination of MCS characteristics requires complicated and expensive experimentation, having significant limitations on interpretation of the results, as well as limitations imposed due to the size of the structure. Therefore it is of particular interest to develop a mathematical model capable of estimating power characteristics of MCS considering the influence of operating conditions, design features, roughness and other surface defects.For efficient solution of the tasks the model must ensure simulation of solar radiant flux as well as simulation of geometrical and optical characteristics of reflection surface and their interaction. In this connection a statistical mathematical model of radiation heat exchange based on use of Monte Carlo methods and Finite Element Method was developed and realized in the software complex, making it possible to determine main characteristics of the MCS.In this paper the main attention is given to definition of MCS radiation characteristics with account for deep reflecting surface defects (cavities, craters. Deep cavities are not typical for MCS, but their occurrence is possible during operation as a result of erosion or any physical damage. For example, for space technology it is primarily micrometeorite erosion.

  9. Bone density of defects treated with lyophilized amniotic membrane versus colagen membrane: a tomographic and histomorfogenic study in a rabbi´s femur.

    Directory of Open Access Journals (Sweden)

    Liz Ríos

    2014-09-01

    Full Text Available The aim of this study was to compare the bone density of bone defects treated with lyophilizated amniotic membrane (LAM and collagen Membrane (CM, at 3 and 5 weeks. Two bone defects of 4mm in diameter and 6mm deep were created in left distal femoral diaphysis of New Zealand rabbits (n=12. The animals were randomly divided into 2 groups. One of the defects was covered with lyophilized amniotic membrane (Rosa Chambergo Tissue Bank/National Institute of Child Health-IPEN, Lima, Peru or collagen Membrane (Dentium Co, Seoul, Korea. The second was left uncovered (NC. The rabbits were killed after 3 and 5 weeks (3 rabbits/period. The results showed a high bone density and repair of the defect by new bone. The tomographic study revealed that the bone density of the defects treated with LAM at 3 weeks was equivalent to the density obtained with CM and higher density compared with NC (p0.05. The results show that lyophilizated amniotic membrane provides bone density equal or higher to the collagen membrane.

  10. Mirror-smooth surfaces and repair of defects in superconducting RF cavities by mechanical polishing

    Energy Technology Data Exchange (ETDEWEB)

    Cooper, C. A. [Fermilab; Cooley, L. D. [Fermilab

    2012-11-22

    Mechanical techniques for polishing the inside surface of niobium superconducting radio-frequency (SRF) cavities have been systematically explored. By extending known techniques to fine polishing, mirror-like finishes were produced, with <15 nm RMS (root mean square) roughness over 1 mm2 scan area. This is an order of magnitude less than the typical roughness produced by the electropolishing of niobium cavities. The extended mechanical polishing (XMP) process was applied to several SRF cavities which exhibited equator defects that caused quench at <20 MV m-1 and were not improved by further electropolishing. Cavity optical inspection equipment verified the complete removal of these defects, and minor acid processing, which dulled the mirror finish, restored performance of the defective cells to the high gradients and quality factors measured for adjacent cells when tested with other harmonics. This innate repair feature of XMP could be used to increase manufacturing yield. Excellent superconducting properties resulted after initial process optimization, with quality factor Q of 3 × 1010 and accelerating gradient of 43 MV m-1 being attained for a single-cell TESLA cavity, which are both close to practical limits. Several repaired nine-cell cavities also attained Q > 8 × 109 at 35 MV m-1, which is the specification for the International Linear Collider. Future optimization of the process and pathways for eliminating requirements for acid processing are also discussed.

  11. Pile-up and defective pulse rejection by pulse shape discrimination in surface barrier detectors

    International Nuclear Information System (INIS)

    Sjoeland, K.A.; Kristiansson, P.

    1994-01-01

    A technique to reject pile-up pulses and defective tail pulses from surface barrier detectors by the use of pulse shape discrimination is demonstrated. The electronic implementation of the pulse shape discrimination is based upon the zero crossing technique and for data reduction multiparameter techniques are used. The characteristic τ value for pile-up rejection is shown to be less than 56 ns. Its effect on detection limits from tail reduction in Particle Elastic Scattering Analysis (PESA) and pile-up peak suppression is discussed. ((orig.))

  12. Performance potential of low-defect density silicon thin-film solar cells obtained by electron beam evaporation and laser crystallisation

    Directory of Open Access Journals (Sweden)

    Kim K. H.

    2013-01-01

    Full Text Available A few microns thick silicon films on glass coated with a dielectric intermediate layer can be crystallised by a single pass of a line-focused diode laser beam. Under favorable process conditions relatively large linear grains with low defect density are formed. Most grain boundaries are defect-free low-energy twin-boundaries. Boron-doped laser crystallised films are processed into solar cells by diffusing an emitter from a phosphorous spin-on-dopant source, measuring up to 539 mV open-circuit voltage prior to metallisation. After applying a point-contact metallisation the best cell achieves 7.8% energy conversion efficiency, open-circuit voltage of 526 mV and short-circuit current of 26 mA/cm2. The efficiency is significantly limited by a low fill-factor of 56% due to the simplified metallisation approach. The internal quantum efficiency of laser crystallised cells is consistent with low front surface recombination. By improving cell metallisation and enhancing light-trapping the efficiencies of above 13% can be achieved.

  13. A graphical automated detection system to locate hardwood log surface defects using high-resolution three-dimensional laser scan data

    Science.gov (United States)

    Liya Thomas; R. Edward. Thomas

    2011-01-01

    We have developed an automated defect detection system and a state-of-the-art Graphic User Interface (GUI) for hardwood logs. The algorithm identifies defects at least 0.5 inch high and at least 3 inches in diameter on barked hardwood log and stem surfaces. To summarize defect features and to build a knowledge base, hundreds of defects were measured, photographed, and...

  14. Electrical conductivity, defect structure and density in the ceria - gadolinia system

    International Nuclear Information System (INIS)

    Heggestad, K.; Toft Soerensen, O.

    1985-03-01

    Previous studies on the ceria-gadolinia system have mainly been done on oxides rich in ceria. The purpose of the present work is therefore to establish how the conductivity, density and structure depend on the gadolinia content especially at high doping levels. Five different compositions were examined: Cesub(1-x)Gdsub(x)Osub(2-x/2) with x = 0.1, 0.3, 0.5, 0.7 and 0.9. Oxide powders of these compositions were prepared by homogeneous precipitation of carbonates by hydrolysis of urea followed by calcination in air. Specimens were prepared by pressing and sinterig in air at 1550degC. Conductivity measurements on discs cut from the sintered specimens in the temperature range 400 - 900degC showed that the oxygen-ion conductivity decreases with increasing gadolinia content with a corresponding increase of the activation enthalpy for oxygen-ion migration. A model describing the variation of the theoretical density in this system is presented. From this model the densities of the sintered specimens was found to be in the range 93 - 99% TD. Finally X-ray diffraction on the calcined powders showed that fcc single-phase material exists up to about x = 0.4 after which a bcc phase is formed. (author)

  15. Electrochemical deposition on surface nanometric defects: Thermodynamics and grand canonical Monte Carlo simulations

    International Nuclear Information System (INIS)

    Luque, Noelia B.; Reinaudi, Luis; Serra, Pablo; Leiva, Ezequiel P.M.

    2009-01-01

    A thermodynamic analysis is performed on electrochemical metal deposition in the cavity of a foreign substrate. In particular, the deposition of Cu and Ag in nanometer-sized holes on Au(1 1 1) is studied by means of off-lattice atomistic Grand Canonical Monte Carlo simulations, using embedded atom method potentials. The present simulation conditions emulate experiments of electrochemical metal deposition in nanocavities, as performed in the literature. Depending on the system, remarkable differences are found in the way in which the defects are decorated, as well as in their energetics. When the interaction of the adsorbate atoms with the substrate is less favorable than the bulk interaction of the adsorbate, clusters are found that grow stepwise over the level of the surface. In the opposite case, the filling of the cavity occurs stepwise, without the occurrence of cluster growth above the surface level. The results of the simulations present a good qualitative agreement with experimental results from the literature

  16. Thermoluminescence and cathodoluminescence studies of calcite and MgO: surface defects and heat treatment

    International Nuclear Information System (INIS)

    Goeksu, H.Y.; Brown, L.M.

    1988-01-01

    Some of the problems which preclude accurate thermoluminescence (TL) dating of geologically formed calcite stem from different sample pre-treatment procedures, such as grinding, drilling or pre-heating. It has long been known that grinding can introduce spurious TL in calcite, but there have been wide differences of opinion as to the magnitude of the influence and its importance. Therefore, various grinding and acid-washing procedures have been suggested to avoid spurious thermoluminescence. Various models have been developed to explain the mechanism. We have studied the changes in thermoluminescence (TL) and cathodoluminescence (CL) properties as well as in the spectral composition of the glow from calcite and MgO due to surface defects and heat treatment. It is found that both laboratory heat treatment and surface indents give rise to changes in TL efficiency. (author)

  17. Control of surface defects on plasma-MIG hybrid welds in cryogenic aluminum alloys

    Directory of Open Access Journals (Sweden)

    Hee-Keun Lee

    2015-07-01

    Full Text Available Lately, high production rate welding processes for Al alloys, which are used as LNG FPSO cargo containment system material, have been developed to overcome the limit of installation and high rework rates. In particular, plasma-metal inert gas (MIG hybrid (PMH welding can be used to obtain a higher deposition rate and lower porosity, while facilitating a cleaning effect by preheating and post heating the wire and the base metal. However, an asymmetric undercut and a black-colored deposit are created on the surface of PMH weld in Al alloys. For controlling the surface defect formation, the wire feeding speed and nozzle diameter in the PMH weld was investigated through arc phenomena with high-speed imaging and metallurgical analysis.

  18. Intrinsic point defects in β-In2S3 studied by means of hybrid density-functional theory

    Science.gov (United States)

    Ghorbani, Elaheh; Albe, Karsten

    2018-03-01

    We have employed first principles total energy calculations in the framework of density functional theory, with plane wave basis sets and screened exchange hybrid functionals to study the incorporation of intrinsic defects in bulk β-In2S3. The results are obtained for In-rich and S-rich experimental growth conditions. The charge transition level is discussed for all native defects, including VIn, VS, Ini, Si, SIn, and InS, and a comparison between the theoretically calculated charge transition levels and the available experimental findings is presented. The results imply that β-In2S3 shows n-type conductivity under both In-rich and S-rich growth conditions. The indium antiisite (InS), the indium interstitial (Ini), and the sulfur vacancy ( VS ' ) are found to be the leading sources of sample's n-type conductivity. When going from the In-rich to the S-rich condition, the conductivity of the material decreases; however, the type of conductivity remains unchanged.

  19. Si clusters/defective graphene composites as Li-ion batteries anode materials: A density functional study

    Science.gov (United States)

    Li, Meng; Liu, Yue-Jie; Zhao, Jing-xiang; Wang, Xiao-guang

    2015-08-01

    Recently, the Si/graphene hybrid composites have attracted considerable attention due to their potential application for Li-ion batteries. How to effectively anchor Si clusters to graphene substrates to ensure their stability is an important factor to determine their performance for Li-ion batteries. In the present work, we have performed comprehensive density functional theory (DFT) calculations to investigate the geometric structures, stability, and electronic properties of the deposited Si clusters on defective graphenes as well as their potential applications for Li-ion batteries. The results indicate that the interfacial bonding between these Si clusters with the pristine graphene is quietly weak with a small adsorption energy (clusters on defective graphene is much stronger than that of pristine one, accompanying with a certain amount of charge transfer from Si clusters to graphene substrates. Moreover, the ability of Si/graphene hybrids for Li uptake is studied by calculating the adsorption of Li atoms. We find that both graphenes and Si clusters in the Si/graphene composites preserve their Li uptake ability, indicating that graphenes not only server as buffer materials for accommodating the expansion of Si cluster, but also provide additional intercalation sites for Li.

  20. Evanescent coupling between surface and linear-defect guided modes in phononic crystals

    Science.gov (United States)

    Cicek, Ahmet; Salman, Aysevil; Adem Kaya, Olgun; Ulug, Bulent

    2016-01-01

    Evanescent coupling between surface and linear-defect waveguide modes in a two-dimensional phononic crystal of steel cylinders in air is numerically demonstrated. When the ratio of scatterer radii to the lattice constant is set to 0.47 in the square phononic crystal, the two types of modes start interacting if there is one-row separation between the surface and waveguide. Supercell band structure computations through the Finite Element Method suggest that the waveguide band is displaced significantly, whereas the surface band remains almost intact when the waveguide and surface are in close proximity. The two resultant hybrid bands are such that the coupling length, which varies between 8 and 22 periods, initially changes linearly with frequency, while a much sharper variation is observed towards the top of the lower hybrid band. Such small values facilitate the design of compact devices based on heterogeneous coupling. Finite-element simulations demonstrate bilateral coupling behaviour, where waves incident from either the surface or waveguide can efficiently couple to the other side. The coupling lengths calculated from simulation results are in agreement with the values predicted from the supercell band structure. The possible utilisation of the coupling scheme in sensing applications, especially in acoustic Doppler velocimetry, is discussed.

  1. Effect of surface modification of CeO2 buffer layers on Jc and defect microstructures of large-area YBCO thin films

    International Nuclear Information System (INIS)

    Develos-Bagarinao, K; Yamasaki, H; Nakagawa, Y

    2006-01-01

    High-quality CeO 2 buffer layers are requisite for the successful growth of YBCO thin films with excellent properties on sapphire substrates. In this study, we evaluated the effect of surface modification of the CeO 2 layers on the properties of the YBCO thin films prepared by large-area pulsed laser deposition (PLD), in particular the critical current density J c and defect microstructure. High-temperature annealing (1050 deg. C ) has been found to significantly smoothen the very rough and granular surfaces of the as-grown CeO 2 layers (surface roughness rms∼5-10 nm) to atomic flatness (rms∼0.5 nm). However, a rather unique characteristic of the CeO 2 layers deposited by large-area PLD is the development of pores when subjected to prolonged high-temperature annealing. For very short annealing periods (10-20 min), the surface morphology becomes atomically flat, along with the appearance of a high density of 'nanopores' that are ∼40-100 nm in diameter and ∼3-5 nm in depth. Extending the annealing period to 60 min or more results in the development of a surface subtended with enlarged pores ∼0.2-0.5 μm in diameter. Compared with the YBCO thin films deposited on as-grown CeO 2 , YBCO thin films on annealed CeO 2 exhibited better homogeneity of J c and better crystalline texture. Among the YBCO thin films deposited on annealed CeO 2 , higher self-field and in-field J c was obtained for YBCO thin films deposited on CeO 2 with smooth surfaces but interspersed with nanopores. Investigation of the defect microstructure via the etch pit method in conjunction with atomic force microscopy (AFM) of the YBCO thin films revealed a high density of linear defects in the form of screw and edge dislocations, which correlated well with a high density of nanopores on annealed CeO 2 . Transmission electron microscopy (TEM) further confirmed the presence of threading dislocations clearly emanating from the nanopore sites. Angular dependence of J c revealed enhanced flux

  2. Time-dependent broken-symmetry density functional theory simulation of the optical response of entangled paramagnetic defects: Color centers in lithium fluoride

    Science.gov (United States)

    Janesko, Benjamin G.

    2018-02-01

    Parameter-free atomistic simulations of entangled solid-state paramagnetic defects may aid in the rational design of devices for quantum information science. This work applies time-dependent density functional theory (TDDFT) embedded-cluster simulations to a prototype entangled-defect system, namely two adjacent singlet-coupled F color centers in lithium fluoride. TDDFT calculations accurately reproduce the experimental visible absorption of both isolated and coupled F centers. The most accurate results are obtained by combining spin symmetry breaking to simulate strong correlation, a large fraction of exact (Hartree-Fock-like) exchange to minimize the defect electrons' self-interaction error, and a standard semilocal approximation for dynamical correlations between the defect electrons and the surrounding ionic lattice. These results motivate application of two-reference correlated ab initio approximations to the M-center, and application of TDDFT in parameter-free simulations of more complex entangled paramagnetic defect architectures.

  3. A local leaky-box model for the local stellar surface density-gas surface density-gas phase metallicity relation

    Science.gov (United States)

    Zhu, Guangtun Ben; Barrera-Ballesteros, Jorge K.; Heckman, Timothy M.; Zakamska, Nadia L.; Sánchez, Sebastian F.; Yan, Renbin; Brinkmann, Jonathan

    2017-07-01

    We revisit the relation between the stellar surface density, the gas surface density and the gas-phase metallicity of typical disc galaxies in the local Universe with the SDSS-IV/MaNGA survey, using the star formation rate surface density as an indicator for the gas surface density. We show that these three local parameters form a tight relationship, confirming previous works (e.g. by the PINGS and CALIFA surveys), but with a larger sample. We present a new local leaky-box model, assuming star-formation history and chemical evolution is localized except for outflowing materials. We derive closed-form solutions for the evolution of stellar surface density, gas surface density and gas-phase metallicity, and show that these parameters form a tight relation independent of initial gas density and time. We show that, with canonical values of model parameters, this predicted relation match the observed one well. In addition, we briefly describe a pathway to improving the current semi-analytic models of galaxy formation by incorporating the local leaky-box model in the cosmological context, which can potentially explain simultaneously multiple properties of Milky Way-type disc galaxies, such as the size growth and the global stellar mass-gas metallicity relation.

  4. Maximum field emission current density of CuO nanowires: theoretical study using a defect-related semiconductor field emission model and in situ measurements.

    Science.gov (United States)

    Lin, Zufang; Zhao, Peng; Ye, Peng; Chen, Yicong; Gan, Haibo; She, Juncong; Deng, Shaozhi; Xu, Ningsheng; Chen, Jun

    2018-02-01

    In this study, we proposed a theoretical model for one-dimensional semiconductor nanowires (NWs), taking account of the defect-related electrical transport process. The maximum emission current density was calculated by considering the influence of Joule heating, using a one-dimensional heat equation. The field emission properties of individual CuO NWs with different electrical properties were studied using an in situ experimental technique. The experimental results for maximum emission current density agreed well with the theoretical predictions and suggested that multiple conduction mechanisms were active. These may be induced by the concentration of defects in the CuO NW. The concentration of defects and the transport mechanisms were found to be key factors influencing the maximum field emission current density of the semiconductor NW. As is limited by the change of resistivity with temperature, only thermal runaway can trigger breakdown in CuO NWs.

  5. Packing defects into ordered structures

    DEFF Research Database (Denmark)

    Bechstein, R.; Kristoffersen, Henrik Høgh; Vilhelmsen, L.B.

    2012-01-01

    We have studied vicinal TiO2(110) surfaces by high-resolution scanning tunneling microscopy and density functional theory calculations. On TiO2 surfaces characterized by a high density of ⟨11̅ 1⟩ steps, scanning tunneling microscopy reveals a high density of oxygen-deficient strandlike adstructures....... With the help of density functional theory calculations we develop a complete structural model for the entire strand and demonstrate these adstructures to be more stable than an equivalent amount of bulk defects such as Ti interstitials. We argue that strands can form particularly easy on stepped surfaces...

  6. Chip yield for FETs fabricated on low-surface-defect GaAs wafers grown by a new MBE system

    Energy Technology Data Exchange (ETDEWEB)

    Kato, S.; Shigeta, J.; Miyata, T.; Kawata, M. (Central Research Laboratory, Hitachi Ltd., Tokyo (Japan)); Tamura, N. (Kasado Works, Hitachi Ltd., Yamachuci (Japan)); Takahashi, K. (Mechanical Research Laboratory, Hitachi Ltd., Ibaraki (Japan))

    1993-06-15

    A very low defect density is achieved with a new MBE system, in which the diameter of the top-heated Ga cell is as big as 60 mm and the distance between the wafer and the cell is optimized at 450 mm by simulation. This system grows GaAs wafers with a defect density of 14.6 cm[sup -2] for defects larger than 0.67 [mu]m[sup 2]. Our chip yield estimation for field effect transistors in the LSIs fabricated on the wafers shows that the grown wafer can integrate 100,000 FETs if each FET gate is 0.3 [mu]m long and 5 [mu]m wide and a chip yield of 42% is assumed

  7. Online Surface Defect Identification of Cold Rolled Strips Based on Local Binary Pattern and Extreme Learning Machine

    Directory of Open Access Journals (Sweden)

    Yang Liu

    2018-03-01

    Full Text Available In the production of cold-rolled strip, the strip surface may suffer from various defects which need to be detected and identified using an online inspection system. The system is equipped with high-speed and high-resolution cameras to acquire images from the moving strip surface. Features are then extracted from the images and are used as inputs of a pre-trained classifier to identify the type of defect. New types of defect often appear in production. At this point the pre-trained classifier needs to be quickly retrained and deployed in seconds to meet the requirement of the online identification of all defects in the environment of a continuous production line. Therefore, the method for extracting the image features and the training for the classification model should be automated and fast enough, normally within seconds. This paper presents our findings in investigating the computational and classification performance of various feature extraction methods and classification models for the strip surface defect identification. The methods include Scale Invariant Feature Transform (SIFT, Speeded Up Robust Features (SURF and Local Binary Patterns (LBP. The classifiers we have assessed include Back Propagation (BP neural network, Support Vector Machine (SVM and Extreme Learning Machine (ELM. By comparing various combinations of different feature extraction and classification methods, our experiments show that the hybrid method of LBP for feature extraction and ELM for defect classification results in less training and identification time with higher classification accuracy, which satisfied online real-time identification.

  8. Study on preprocessing of surface defect images of cold steel strip

    Directory of Open Access Journals (Sweden)

    Xiaoye GE

    2016-06-01

    Full Text Available The image preprocessing is an important part in the field of digital image processing, and it’s also the premise for the image detection of cold steel strip surface defects. The factors including the complicated on-site environment and the distortion of the optical system will cause image degradation, which will directly affects the feature extraction and classification of the images. Aiming at these problems, a method combining the adaptive median filter and homomorphic filter is proposed to preprocess the image. The adaptive median filter is effective for image denoising, and the Gaussian homomorphic filter can steadily remove the nonuniform illumination of images. Finally, the original and preprocessed images and their features are analyzed and compared. The results show that this method can improve the image quality effectively.

  9. Spectroscopy and control of near-surface defects in conductive thin film ZnO

    KAUST Repository

    Kelly, Leah L

    2016-02-12

    The electronic structure of inorganic semiconductor interfaces functionalized with extended π-conjugated organic molecules can be strongly influenced by localized gap states or point defects, often present at low concentrations and hard to identify spectroscopically. At the same time, in transparent conductive oxides such as ZnO, the presence of these gap states conveys the desirable high conductivity necessary for function as electron-selective interlayer or electron collection electrode in organic optoelectronic devices. Here, we report on the direct spectroscopic detection of a donor state within the band gap of highly conductive zinc oxide by two-photon photoemission spectroscopy. We show that adsorption of the prototypical organic acceptor C60 quenches this state by ground-state charge transfer, with immediate consequences on the interfacial energy level alignment. Comparison with computational results suggests the identity of the gap state as a near-surface-confined oxygen vacancy.

  10. Computational studies at the density functional theory (DFT) level about the surface functionalization of hexagonal monolayers by chitosan monomer

    Science.gov (United States)

    Ebrahimi, Javad; Ahangari, Morteza Ghorbanzadeh; Jahanshahi, Mohsen

    2018-05-01

    Theoretical investigations based on density functional theory have been carried out to understand the underlying interactions between the chitosan monomer and several types of hexagonal monolayers consisting of pristine and defected graphene and boron-nitride nanosheets. Based on the obtained results, it was found that the type of the interaction for all the systems is of non-covalent nature and the chitosan monomer physically interacts with the surface of mentioned nanostructures. The interaction strength was evaluated by calculating the adsorption energies for the considered systems and it was found that the adsorption of chitosan monomer accompanies by the release of about -0.67 and -0.66 eV energy for pristine graphene and h-BN monolayer, respectively. The role of structural defect has also been considered by embedding a Stone-Wales defect within the structure of mentioned monolayers and it was found that the introduced defect enhances the interactions between the chitosan monomer and nanostructures. The role of dispersion interactions has also been taken into account and it was found that these long-range interactions play the dominating role in the attachment of chitosan monomer onto the graphene sheet, while having strong contribution together with the electrostatic interactions for the stabilization of chitosan onto the surface of h-BN monolayer. For all the cases, the adsorption of chitosan monomer did not change the inherent electronic properties of the nanostructures based on the results of charge transfer analysis and energy gap calculations. The findings of the present work would be very useful in future investigations to explore the potential applications of these hybrid materials in materials science and bio-related fields.

  11. Characterization of lacunae density in pictorial surfaces using GIS software

    Directory of Open Access Journals (Sweden)

    Frederico Henriques

    2010-01-01

    Full Text Available This study deals with the application of simple image-processing techniques, in a geographic information system (GIS environment, on a detailed digital photography of a retabular painting. The aim is to register semi-automatically the lacunae density, through reclassification, and point density estimation. The digital photography image used on the exercise displays a detail of a 16th century panel painting named "Resurrection of Lazarus", from the Rotunda of Christ Convent, in Tomar, Portugal. The final result is a thematic pathology map of lacunae type.

  12. Reduced defect density at the CZTSSe/CdS interface by atomic layer deposition of Al2O3

    Science.gov (United States)

    Erkan, Mehmet Eray; Chawla, Vardaan; Scarpulla, Michael A.

    2016-05-01

    The greatest challenge for improving the power conversion efficiency of Cu2ZnSn(S,Se)4 (CZTSSe)/CdS/ZnO thin film solar cells is increasing the open circuit voltage (VOC). Probable leading causes of the VOC deficit in state-of-the-art CZTSSe devices have been identified as bulk recombination, band tails, and the intertwined effects of CZTSSe/CdS band offset, interface defects, and interface recombination. In this work, we demonstrate the modification of the CZTSSe absorber/CdS buffer interface following the deposition of 1 nm-thick Al2O3 layers by atomic layer deposition (ALD) near room temperature. Capacitance-voltage profiling and quantum efficiency measurements reveal that ALD-Al2O3 interface modification reduces the density of acceptor-like states at the heterojunction resulting in reduced interface recombination and wider depletion width. Indications of increased VOC resulting from the modification of the heterojunction interface as a result of ALD-Al2O3 treatment are presented. These results, while not conclusive for application to state-of-the-art high efficiency CZTSSe devices, suggest the need for further studies as it is probable that interface recombination contributes to reduced VOC even in such devices.

  13. Lactoperoxidase catalyzed radioiodination of cell surface immunoglobulin: incorporated radioactivity may not reflect relative cell surface Ig density

    International Nuclear Information System (INIS)

    Wilder, R.L.; Yuen, C.C.; Mage, R.G.

    1979-01-01

    Rabbit and mouse splenic lymphocytes were radioiodinated by the lactoperoxidase technique, extracted with non-ionic detergent, immunoprecipitated with high titered rabbit anti-kappa antisera, and compared by SDS-PAGE. Mouse sIg peaks were reproducibly larger in size than rabbit sIg peaks (often greater than 10 times). Neither differences in incorporation of label into the rabbit cell surface, nor differences in average sIg density explain this result. Total TCA-precipitable radioactivity was similar in each species. Estimation of the relative amounts of sIg in the mouse and rabbit showed similar average sIg densities. Differences in detergent solubility, proteolytic lability, or antisera used also do not adequately account for this difference. Thus, these data indicate that radioactivity incorporated after lactoperoxidase catalyzed cell surface radioiodination may not reflect cell surface Ig density. Conclusions about cell surface density based upon relative incorporation of radioactivity should be confirmed by other approaches

  14. Density-functional calculations of the surface tension of liquid Al and Na

    Science.gov (United States)

    Stroud, D.; Grimson, M. J.

    1984-01-01

    Calculations of the surface tensions of liquid Al and Na are described using the full ionic density functional formalism of Wood and Stroud (1983). Surface tensions are in good agreement with experiment in both cases, with results substantially better for Al than those found previously in the gradient approximation. Preliminary minimization with respect to surface profile leads to an oscillatory profile superimposed on a nearly steplike ionic density disribution; the oscillations have a wavellength of about a hardsphere diameter.

  15. Role of Microstructure and Surface Defects on the Dissolution Kinetics of CeO2, a UO2 Fuel Analogue.

    Science.gov (United States)

    Corkhill, Claire L; Bailey, Daniel J; Tocino, Florent Y; Stennett, Martin C; Miller, James A; Provis, John L; Travis, Karl P; Hyatt, Neil C

    2016-04-27

    The release of radionuclides from spent fuel in a geological disposal facility is controlled by the surface mediated dissolution of UO2 in groundwater. In this study we investigate the influence of reactive surface sites on the dissolution of a synthesized CeO2 analogue for UO2 fuel. Dissolution was performed on the following: CeO2 annealed at high temperature, which eliminated intrinsic surface defects (point defects and dislocations); CeO2-x annealed in inert and reducing atmospheres to induce oxygen vacancy defects and on crushed CeO2 particles of different size fractions. BET surface area measurements were used as an indicator of reactive surface site concentration. Cerium stoichiometry, determined using X-ray Photoelectron Spectroscopy (XPS) and supported by X-ray Diffraction (XRD) analysis, was used to determine oxygen vacancy concentration. Upon dissolution in nitric acid medium at 90 °C, a quantifiable relationship was established between the concentration of high energy surface sites and CeO2 dissolution rate; the greater the proportion of intrinsic defects and oxygen vacancies, the higher the dissolution rate. Dissolution of oxygen vacancy-containing CeO2-x gave rise to rates that were an order of magnitude greater than for CeO2 with fewer oxygen vacancies. While enhanced solubility of Ce(3+) influenced the dissolution, it was shown that replacement of vacancy sites by oxygen significantly affected the dissolution mechanism due to changes in the lattice volume and strain upon dissolution and concurrent grain boundary decohesion. These results highlight the significant influence of defect sites and grain boundaries on the dissolution kinetics of UO2 fuel analogues and reduce uncertainty in the long term performance of spent fuel in geological disposal.

  16. Surface defects control for ZnO nanorods synthesized by quenching and their anti-recombination in photocatalysis

    Energy Technology Data Exchange (ETDEWEB)

    Fang, Jiawen [State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an 710072 (China); Fan, Huiqing, E-mail: hqfan3@163.com [State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an 710072 (China); Ma, Yuan [State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an 710072 (China); Wang, Zheng [Ministry of Education Key Laboratory of Contemporary Design and Integrated Manufacturing Technology, Northwestern Polytechnical University, Xi’an 710072 (China); Chang, Qi [State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an 710072 (China)

    2015-03-30

    Graphical abstract: - Highlights: • ZnO nanorods with controllable surface defects concentration were prepared by quenching treatment. • The recombination of photoinduced charges was greatly suppressed and controllable. • The electronic origin of light absorption enhancement was investigated. • Quenched ZnO showed excellent photocatalytic reactivity. - Abstract: ZnO nanorods with controllable surface defects was synthesized by high-temperature quenching method, and the recombination of photogenerated electron–hole pairs had been drastically suppressed, thus significantly improving the photocatalytic reactivity. The as-prepared samples were characterized for the surface structure, chemical state, phase structure as well as optical absorption using field emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM), Brunauer–Emmett–Teller (BET) analysis, X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), fluorescent spectrophotometer (PL), diffuse reflectance UV–visible spectroscopy (DRS) and zeta potential. With XPS valence band spectra characterization, its light absorption enhancement in UV–vis range was found due to induced additional electronic states above the valence band edge. Specific types of defects related to the quenching process were further investigated. Moreover, the concentration of surface defects and the recombination of carriers were controllable by quenching temperature, also affected by cooling rates. It provides a time-saving and straightforward method to suppressed recombination of photo-induced carriers and increased UV–vis light absorption for highly efficient ZnO-based photocatalyst applied to environmental remediation.

  17. Theory of differential and integral scattering of laser radiation by a dielectric surface taking a defect layer into account

    NARCIS (Netherlands)

    Azarova, VV; Dmitriev, VG; Lokhov, YN; Malitskii, KN

    The differential and integral light scattering by dielectric surfaces is studied theoretically taking a thin nearsurface defect layer into account. The expressions for the intensities of differential and total integral scattering are found by the Green function method. Conditions are found under

  18. Atomic structure and surface defects at mineral-water interfaces probed by in situ atomic force microscopy

    NARCIS (Netherlands)

    Sîretanu, Igor; van den Ende, Henricus T.M.; Mugele, Friedrich Gunther

    2016-01-01

    Atomic scale details of surface structure play a crucial role for solid–liquid interfaces. While macroscopic characterization techniques provide averaged information about bulk and interfaces, high resolution real space imaging reveals unique insights into the role of defects that are believed to

  19. Density functional theory in surface chemistry and catalysis

    Science.gov (United States)

    Nørskov, Jens K.; Abild-Pedersen, Frank; Studt, Felix; Bligaard, Thomas

    2011-01-01

    Recent advances in the understanding of reactivity trends for chemistry at transition-metal surfaces have enabled in silico design of heterogeneous catalysts in a few cases. The current status of the field is discussed with an emphasis on the role of coupling theory and experiment and future challenges. PMID:21220337

  20. Density functional theory in surface chemistry and catalysis

    DEFF Research Database (Denmark)

    Nørskov, Jens Kehlet; Abild-Pedersen, Frank; Studt, Felix

    2011-01-01

    Recent advances in the understanding of reactivity trends for chemistry at transition-metal surfaces have enabled in silico design of heterogeneous catalysts in a few cases. The current status of the field is discussed with an emphasis on the role of coupling theory and experiment and future...

  1. Density Functional Theory in Surface Chemistry and Catalysis

    Energy Technology Data Exchange (ETDEWEB)

    Norskov, Jens

    2011-05-19

    Recent advances in the understanding of reactivity trends for chemistry at transition metal surfaces have enabled in silico design of heterogeneous catalysts in a few cases. Current status of the field is discussed with an emphasis on the role of coupling between theory and experiment and future challenges.

  2. Ab initio R1 mechanism of photostimulated oxygen isotope exchange reaction on a defect TiO2 surface: The case of terminal oxygen atom exchange

    Science.gov (United States)

    Kevorkyants, Ruslan; Sboev, Mikhail. N.; Chizhov, Yuri V.

    2017-05-01

    Based on density functional theory we propose R1 mechanism of photostimulated oxygen isotope exchange (POIEx) reaction between 16O18O and terminal oxygen atom of a defect TiO2 surface, which is modeled by amorphous Ti8O16 nanocluster in excited S1 electronic state. The proposed mechanism involves four adsorption intermediates and five transition states. The computed activation energy of the POIEx equals 0.24 eV. The computed g-tensors of the predicted ozonide O3- chemisorption species match well EPR data on O2 adsorption on UV-irradiated nanocrystalline TiO2. This match serves a mean of justification of the proposed R1 mechanism of the POIEx reaction. In addition, it is found that the proposed R1 POIEx reaction's mechanism differs from R1 mechanism of thermo-assisted OIEx reaction on a surface of supported vanadium oxide catalyst VOx/TiO2 reported earlier.

  3. Density-functional calculation of van der Waals forces for free-electron-like surfaces

    DEFF Research Database (Denmark)

    Hult, E.; Hyldgaard, P.; Rossmeisl, Jan

    2001-01-01

    A recently proposed general density functional for asymptotic van der Waals forces is used to calculate van der Waals coefficients and reference-plane positions for realistic low-indexed Al surfaces. Results are given for a number of atoms and molecules outside the surfaces, as well as for the in......A recently proposed general density functional for asymptotic van der Waals forces is used to calculate van der Waals coefficients and reference-plane positions for realistic low-indexed Al surfaces. Results are given for a number of atoms and molecules outside the surfaces, as well...... as for the interaction between the surfaces themselves. The densities and static image-plane positions that are needed as input in the van der Waals functional are calculated self-consistently within density-functional theory using the generalized-gradient approximation, pseudopotentials, and plane waves. This study...

  4. HI observations of low surface brightness galaxies : Probing low-density galaxies

    NARCIS (Netherlands)

    deBlok, WJG; McGaugh, SS; vanderHulst, JM

    1996-01-01

    We present Very Large Array (VLA) and Westerbork Synthesis Radio Telescope (WSRT) 21-cm HI observations of 19 late-type low surface brightness (LSB) galaxies. Our main findings are that these galaxies, as well as having low surface brightnesses, have low HI surface densities, about a factor of

  5. An approximate geostrophic streamfunction for use in density surfaces

    Science.gov (United States)

    McDougall, Trevor J.; Klocker, Andreas

    An approximate expression is derived for the geostrophic streamfunction in approximately neutral surfaces, φn, namely φ={1}/{2}Δpδ˜˜-{1}/{12}{T}/{bΘρ}ΔΘΔ-∫0pδ˜˜ dp'. This expression involves the specific volume anomaly δ˜˜ defined with respect to a reference point (S,Θ˜˜,p˜˜) on the surface, Δ p and ΔΘ are the differences in pressure and Conservative Temperature with respect to p˜˜ and Θ˜˜, respectively, and TbΘ is the thermobaric coefficient. This geostrophic streamfunction is shown to be more accurate than previously available choices of geostrophic streamfunction such as the Montgomery streamfunction. Also, by writing expressions for the horizontal differences on a regular horizontal grid of a localized form of the above geostrophic streamfunction, an over-determined set of equations is developed and solved to numerically obtain a very accurate geostrophic streamfunction on an approximately neutral surface; the remaining error in this streamfunction is caused only by neutral helicity.

  6. Electronic structure and scanning tunnelling microscope images of missing-atom defects on MoS{sub 2} and MoTe{sub 2} surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Caulfield, J.C.; Fisher, A.J. [Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom)

    1997-05-05

    Missing-atom defects on the transition metal dichalcogenides MoS{sub 2} and MoTe{sub 2} have been studied using the projector augmented-wave method, based on ab initio density functional theory. The presence of the vacancies results in localized electronic states in the surface band gap which can affect the STM image, and on the basis of our results we believe that the hole and trimer defects such as those observed by Fuchs et al could be explained by single-missing-chalcogen and single-missing-metal-atom defects respectively. It is found that the chalcogen vacancy systems behave in a similar way for both MoS{sub 2} and MoTe{sub 2}; however, the system of MoTe{sub 2} with a metal vacancy is discovered to be a Jahn-Teller system, while the equivalent MoS{sub 2} system is not. The effects that this has on the atomic and electronic structure and the STM images are discussed. (author)

  7. Surface regulated arsenenes as Dirac materials: From density functional calculations

    Energy Technology Data Exchange (ETDEWEB)

    Yuan, Junhui; Xie, Qingxing; Yu, Niannian, E-mail: niannianyu@whut.edu.cn; Wang, Jiafu, E-mail: jasper@whut.edu.cn

    2017-02-01

    Highlights: • The presence of Dirac cones in chemically decorated buckled arsenene AsX (X = CN, NC, NCO, NCS, and NCSe) has been revealed. • First-principles calculations show that all these chemically decorated arsenenes are kinetically stable in defending thermal fluctuations in room temperature. - Abstract: Using first principle calculations based on density functional theory (DFT), we have systematically investigated the structure stability and electronic properties of chemically decorated arsenenes, AsX (X = CN, NC, NCO, NCS and NCSe). Phonon dispersion and formation energy analysis reveal that all the five chemically decorated buckled arsenenes are energetically favorable and could be synthesized. Our study shows that wide-bandgap arsenene would turn into Dirac materials when functionalized by -X (X = CN, NC, NCO, NCS and NCSe) groups, rendering new promises in next generation high-performance electronic devices.

  8. Adaptive noise cancelling and time-frequency techniques for rail surface defect detection

    Science.gov (United States)

    Liang, B.; Iwnicki, S.; Ball, A.; Young, A. E.

    2015-03-01

    Adaptive noise cancelling (ANC) is a technique which is very effective to remove additive noises from the contaminated signals. It has been widely used in the fields of telecommunication, radar and sonar signal processing. However it was seldom used for the surveillance and diagnosis of mechanical systems before late of 1990s. As a promising technique it has gradually been exploited for the purpose of condition monitoring and fault diagnosis. Time-frequency analysis is another useful tool for condition monitoring and fault diagnosis purpose as time-frequency analysis can keep both time and frequency information simultaneously. This paper presents an ANC and time-frequency application for railway wheel flat and rail surface defect detection. The experimental results from a scaled roller test rig show that this approach can significantly reduce unwanted interferences and extract the weak signals from strong background noises. The combination of ANC and time-frequency analysis may provide us one of useful tools for condition monitoring and fault diagnosis of railway vehicles.

  9. Conventional and acoustic surface plasmons on noble metal surfaces: a time-dependent density functional theory study

    DEFF Research Database (Denmark)

    Yan, Jun; Jacobsen, Karsten W.; Thygesen, Kristian S.

    2012-01-01

    First-principles calculations of the conventional and acoustic surface plasmons (CSPs and ASPs) on the (111) surfaces of Cu, Ag, and Au are presented. The effect of s-d interband transitions on both types of plasmons is investigated by comparing results from the local density approximation...

  10. Relationship between optical coherence tomography sector peripapillary angioflow-density and Octopus visual field cluster mean defect values.

    Directory of Open Access Journals (Sweden)

    Gábor Holló

    Full Text Available To compare the relationship of Octopus perimeter cluster mean-defect (cluster MD values with the spatially corresponding optical coherence tomography (OCT sector peripapillary angioflow vessel-density (PAFD and sector retinal nerve fiber layer thickness (RNFLT values.High quality PAFD and RNFLT images acquired on the same day with the Angiovue/RTVue-XR Avanti OCT (Optovue Inc., Fremont, USA on 1 eye of 27 stable early-to-moderate glaucoma, 22 medically controlled ocular hypertensive and 13 healthy participants were analyzed. Octopus G2 normal visual field test was made within 3 months from the imaging.Total peripapillary PAFD and RNFLT showed similar strong positive correlation with global mean sensitivity (r-values: 0.6710 and 0.6088, P<0.0001, and similar (P = 0.9614 strong negative correlation (r-values: -0.4462 and -0.4412, P≤0.004 with global MD. Both inferotemporal and superotemporal sector PAFD were significantly (≤0.039 lower in glaucoma than in the other groups. No significant difference between the corresponding inferotemporal and superotemporal parameters was seen. The coefficient of determination (R2 calculated for the relationship between inferotemporal sector PAFD and superotemporal cluster MD (0.5141, P<0.0001 was significantly greater than that between inferotemporal sector RNFLT and superotemporal cluster MD (0.2546, P = 0.0001. The R2 values calculated for the relationships between superotemporal sector PAFD and RNFLT, and inferotemporal cluster MD were similar (0.3747 and 0.4037, respectively, P<0.0001.In the current population the relationship between inferotemporal sector PAFD and superotemporal cluster MD was strong. It was stronger than that between inferotemporal sector RNFLT and superotemporal cluster MD. Further investigations are necessary to clarify if our results are valid for other populations and can be usefully applied for glaucoma research.

  11. Optical excitation and electron relaxation dynamics at semiconductor surfaces: a combined approach of density functional and density matrix theory applied to the silicon (001) surface

    Energy Technology Data Exchange (ETDEWEB)

    Buecking, N.

    2007-11-05

    In this work a new theoretical formalism is introduced in order to simulate the phononinduced relaxation of a non-equilibrium distribution to equilibrium at a semiconductor surface numerically. The non-equilibrium distribution is effected by an optical excitation. The approach in this thesis is to link two conventional, but approved methods to a new, more global description: while semiconductor surfaces can be investigated accurately by density-functional theory, the dynamical processes in semiconductor heterostructures are successfully described by density matrix theory. In this work, the parameters for density-matrix theory are determined from the results of density-functional calculations. This work is organized in two parts. In Part I, the general fundamentals of the theory are elaborated, covering the fundamentals of canonical quantizations as well as the theory of density-functional and density-matrix theory in 2{sup nd} order Born approximation. While the formalism of density functional theory for structure investigation has been established for a long time and many different codes exist, the requirements for density matrix formalism concerning the geometry and the number of implemented bands exceed the usual possibilities of the existing code in this field. A special attention is therefore attributed to the development of extensions to existing formulations of this theory, where geometrical and fundamental symmetries of the structure and the equations are used. In Part II, the newly developed formalism is applied to a silicon (001)surface in a 2 x 1 reconstruction. As first step, density-functional calculations using the LDA functional are completed, from which the Kohn-Sham-wave functions and eigenvalues are used to calculate interaction matrix elements for the electron-phonon-coupling an the optical excitation. These matrix elements are determined for the optical transitions from valence to conduction bands and for electron-phonon processes inside the

  12. Bone regeneration at implants with turned or rough surfaces in self-contained defects. An experimental study in the dog.

    Science.gov (United States)

    Botticelli, Daniele; Berglundh, Tord; Persson, Leif G; Lindhe, Jan

    2005-05-01

    Marginal hard tissue defects present at implants with a rough surface can heal with a high degree of bone fill and osseointegration. The healing of similar defects adjacent to implants with a smooth surface appears to be less predictable. The aim was to compare bone healing at implants with turned or rough surface topographies placed in self-contained defects using either a submerged or non-submerged installation technique. Six dogs were used. Three months after tooth extraction four experimental sites were prepared for implant installation in both sides of the mandible. The marginal 5 mm of the canal prepared for the implant was widened. Thus, following implant placement a circumferential gap occurred between the bone tissue and the implant surface that was between 1 and 1.25 mm wide. In each side of the mandible two implants with a turned surface and two implants with a rough surface were installed. The implants in the right side were fully submerged, while a non-submerged technique was applied in the left side. The animals were sacrificed 4 months later, block biopsies of each implant site were dissected and ground as well as paraffin sections were prepared. The marginal defects around rough surface implants exhibited after 4 months of healing substantial bone fill and a high degree of osseointegration following either the submerged or the non-submerged installation technique. Healing at turned implants was characterized by incomplete bone fill and the presence of a connective tissue zone between the implant and the newly formed bone. The distance between the implant margin (M) and the most coronal level of bone-to-implant contact (B) at implants with a rough surface was 0.84+/-0.37 mm at submerged and 0.90+/-0.39 mm at non-submerged sites. The distance M-B at implants with a turned surface was 3.39+/-0.52 mm at submerged and 3.23+/-0.68 mm at non-submerged sites. The differences between the rough and turned implants regarding the length of distance M-B were

  13. A defect density-based constitutive crystal plasticity framework for modeling the plastic deformation of Fe-Cr-Al cladding alloys subsequent to irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Patra, Anirban [Los Alamos National Laboratory; Wen, Wei [Los Alamos National Laboratory; Martinez Saez, Enrique [Los Alamos National Laboratory; Tome, Carlos [Los Alamos National Laboratory

    2016-02-05

    It is essential to understand the deformation behavior of these Fe-Cr-Al alloys, in order to be able to develop models for predicting their mechanical response under varied loading conditions. Interaction of dislocations with the radiation-induced defects governs the crystallographic deformation mechanisms. A crystal plasticity framework is employed to model these mechanisms in Fe-Cr-Al alloys. This work builds on a previously developed defect density-based crystal plasticity model for bcc metals and alloys, with necessary modifications made to account for the defect substructure observed in Fe-Cr-Al alloys. The model is implemented in a Visco-Plastic Self Consistent (VPSC) framework, to predict the mechanical behavior under quasi-static loading.

  14. Effect of ZnO surface defects on efficiency and stability of ZnO-based perovskite solar cells

    Science.gov (United States)

    Liu, Fangzhou; Wong, Man Kwong; Tam, Ho Won; Djurišić, Aleksandra B.; Ng, Alan M. C.; Chan, Wai Kin

    2017-02-01

    ZnO as an alternative electron transport layer (ETL) material for perovskite solar cell applications has drawn increasing research interest due to its comparable energy levels to TiO2, relatively high electron mobility, as well as its feasibility to be processed at low temperatures for potential applications in flexible devices. Nevertheless, ZnO based perovskite devices usually exhibit inferior performance and severe stability drawbacks which are related to the surface defects of ZnO ETL. In this study, to investigate the correlation between ZnO defect composition and resulting device performance, different approaches of preparing ZnO ETL are compared in terms of the perovskite morphology and device performance. In addition, direct manipulations of ZnO surface defects are performed by various surface treatments, and the photovoltaic performance of devices with ZnO ETL subjected to different surface treatments is compared. Surface modification of ZnO ETL by ethanolamine (EA) is demonstrated to efficiently enhance the photovoltaic performance of resulting ZnO based devices.

  15. Surface density profile and surface tension of the one-component classical plasma

    International Nuclear Information System (INIS)

    Ballone, P.; Senatore, G.; Trieste Univ.; Tosi, M.P.; Oxford Univ.

    1982-08-01

    The density profile and the interfacial tension of two classical plasmas in equilibrium at different densities are evaluated in the square-density-gradient approximation. For equilibrium in the absence of applied external voltage, the profile is oscillatory in the higher-density plasma and the interfacial tension is positive. The amplitude and phase of these oscillations and the magnitude of the interfacial tension are related to the width of the background profile. Approximate representations of the equilibrium profile by matching of its asymptotic forms are analyzed. A comparison with computer simulation data and a critical discussion of a local-density theory are also presented. (author)

  16. Hot-electron-assisted femtochemistry at surfaces: A time-dependent density functional theory approach

    DEFF Research Database (Denmark)

    Gavnholt, Jeppe; Rubio, Angel; Olsen, Thomas

    2009-01-01

    Using time-evolution time-dependent density functional theory (TDDFT) within the adiabatic local-density approximation, we study the interactions between single electrons and molecular resonances at surfaces. Our system is a nitrogen molecule adsorbed on a ruthenium surface. The surface is modeled...... at two levels of approximation, first as a simple external potential and later as a 20-atom cluster. We perform a number of calculations on an electron hitting the adsorbed molecule from inside the surface and establish a picture, where the resonance is being probed by the hot electron. This enables us...

  17. Simulating measures of wood density through the surface by Compton scattering

    International Nuclear Information System (INIS)

    Penna, Rodrigo; Oliveira, Arno H.; Braga, Mario R.M.S.S.; Vasconcelos, Danilo C.; Carneiro, Clemente J.G.; Penna, Ariane G.C.

    2009-01-01

    Monte Carlo code (MCNP-4C) was used to simulate a nuclear densimeter for measuring wood densities nondestructively. An Americium source (E = 60 keV) and a NaI (Tl) detector were placed on a wood block surface. Results from MCNP shown that scattered photon fluxes may be used to determining wood densities. Linear regressions between scattered photons fluxes and wood density were calculated and shown correlation coefficients near unity. (author)

  18. Defects and an unusual superconductivity

    Energy Technology Data Exchange (ETDEWEB)

    Gor' kov, L.P.; Kalugin, P.A.

    1985-03-10

    If the superconducting gap in a pure material has zeros on an entire line along the Fermi surface, the state density is finite at epsilon = 0, beginning with the lowest defect concentrations. The splitting of the superconducting transition by impurities, U/sub 1-x/Th/sub x/Be/sub 13/ is discussed.

  19. Effect of high current density to defect generation of blue LED and its characterization with transmission electron microscope

    Science.gov (United States)

    Gunawan, R.; Sugiarti, E.; Isnaeni; Purawiardi, R. I.; Widodo, H.; Muslimin, A. N.; Yuliasari; Ronaldus, C. E.; Prastomo, N.; Hastuty, S.

    2018-03-01

    The optical, electrical and structural characteristics of InGaN-based blue light-emitting diodes (LEDs) were investigated to identify the degradation of LED before and after current injection. The sample was injected by high current of 200 A/cm2 for 5 and 20 minutes. It was observed that injection of current shifts light intensity and wavelength characteristics that indicated defect generation. Transmission Electron Microscopy (TEM) characterization was carried out in order to clarify the structure degradation caused by defect in active layer which consisted of 14 quantum well with thickness of about 5 nm and confined with barrier layer with thickness of about 12 nm. TEM results showed pre-existing defect in LED before injection with high current. Furthermore, discontinue and edge defect was found in dark spot region of LED after injection with high current.

  20. Influence of silver doping on surface defect characteristics of TiO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Tripathi, S. K., E-mail: surya@pu.ac.in [Department of Physics, Center of Advanced Study in Physics, Panjab University, Chandigarh-160 014 (India); Rani, Mamta [Department of Physics, Center of Advanced Study in Physics, Panjab University, Chandigarh-160 014 (India); Department of Physics, DAV University Jalandhar, - 144 001, Punjab (India)

    2015-08-28

    In the present work, we proposed a novel silver doped TiO{sub 2} polyethylene conjugated films to improve the performance of DSSCs. Oxides nanoparticles dispersed in a semiconducting polymer form the active layer of a solar cell. Localized surface plasmon resonance effects associated with spatially dispersed silver (Ag) nanoparticles can be exploited to enhance the light-harvesting efficiency, the photocurrent density and the overall light-to electrical-energy-conversion efficiency of high-area DSSCs based TiO{sub 2} photoanodes. Silver doped titanium dioxide (TiO{sub 2}:Ag) is prepared by sol-gel technique and deposited on fluorine doped indium oxide (FTO) coated glass substrates by using doctor blade technique at 550°C from aqueous solutions of titanium butoxide and silver nitrate precursors. The effect of Ag doping on electrical properties of films is studied. The Ag-TiO{sub 2} films are about 548 times more photosensitive as compare to the pure TiO{sub 2} sample. The presence of metallic Ag nanoparticles and oxygen vacancy on the surface of TiO{sub 2} nanoparticles promotes the separation of photogenerated electron-hole pairs and thus enhances the photosensitivity. Photoconduction mechanism of all prepared samples is investigated by performing transient photoconductivity measurements on TiO{sub 2} and Ag-TiO{sub 2} films keeping intensity of light constant.

  1. Root Cause Analysis of Surface Defects in Coils Produced through Thin Slab Route

    Science.gov (United States)

    Bhattacharya, Diptak; Misra, Siddhartha; Kumar, Avinash; Mahashabde, Vinay V.

    A metallurgical analysis of longitudinal cracks in a medium carbon grade of steel, produced through Thin Slab Casting and Rolling (TSCR) process is presented in this paper. Using characterization techniques, it was established that the defect originated from the funnel mold of thin slab caster. Temperature profiles of thermocouples in caster mold were employed to evaluate the heat transfer characteristics during primary solidification. The profiles helped to assess the performance of a standard mold flux used for casting this grade and hypothesize a possible mechanism of defect evolution. Slightly changed characteristics of the mold flux addressed the defect by promoting a stable and uniform heat transfer. This drastically lowered defect occurrence and rejections due to longitudinal cracks in this grade.

  2. Improving surface and defect center chemistry of fluorescent nanodiamonds for imaging purposes-a review

    NARCIS (Netherlands)

    Nagl, Andreas; Hemelaar, Simon Robert; Schirhagl, Romana

    2015-01-01

    Diamonds are widely used for jewelry owing to their superior optical properties accounting for their fascinating beauty. Beyond the sparkle, diamond is highly investigated in materials science for its remarkable properties. Recently, fluorescent defects in diamond, particularly the negatively

  3. Understanding and Calibrating Density-Functional-Theory Calculations Describing the Energy and Spectroscopy of Defect Sites in Hexagonal Boron Nitride.

    Science.gov (United States)

    Reimers, Jeffrey R; Sajid, A; Kobayashi, Rika; Ford, Michael J

    2018-03-13

    Defect states in 2-D materials present many possible uses but both experimental and computational characterization of their spectroscopic properties is difficult. We provide and compare results from 13 DFT and ab initio computational methods for up to 25 excited states of a paradigm system, the V N C B defect in hexagonal boron nitride (h-BN). Studied include: (i) potentially catastrophic effects for computational methods arising from the multireference nature of the closed-shell and open-shell states of the defect, which intrinsically involves broken chemical bonds, (ii) differing results from DFT and time-dependent DFT (TDDFT) calculations, (iii) comparison of cluster models to periodic-slab models of the defect, (iv) the starkly differing effects of nuclear relaxation on the various electronic states that control the widths of photoabsorption and photoemission spectra as broken bonds try to heal, (v) the effect of zero-point energy and entropy on free-energy differences, (vi) defect-localized and conduction/valence-band transition natures, and (vii) strategies needed to ensure that the lowest-energy state of a defect can be computationally identified. Averaged state-energy differences of 0.3 eV are found between CCSD(T) and MRCI energies, with thermal effects on free energies sometimes also being of this order. However, DFT-based methods can perform very poorly. Simple generalized-gradient functionals like PBE fail at the most basic level and should never be applied to defect states. Hybrid functionals like HSE06 work very well for excitations within the triplet manifold of the defect, with an accuracy equivalent to or perhaps exceeding the accuracy of the ab initio methods used. However, HSE06 underestimates triplet-state energies by on average of 0.7 eV compared to closed-shell singlet states, while open-shell singlet states are predicted to be too low in energy by 1.0 eV. This leads to misassignment of the ground state of the V N C B defect. Long

  4. Characterization of grafting density and binding efficiency of DNA and proteins on gold surfaces.

    Science.gov (United States)

    Castelino, Kenneth; Kannan, Balaji; Majumdar, Arun

    2005-03-01

    The surface grafting density of biomolecules is an important factor for quantitative assays using a wide range of biological sensors. We use a fluorescent measurement technique to characterize the immobilization density of thiolated probe DNA on gold and hybridization efficiency of target DNA as a function of oligonucleotide length and salt concentration. The results indicate the dominance of osmotic and hydration forces in different regimes of salt concentration, which was used to validate previous simulations and to optimize the performance of surface-stress based microcantilever biosensors. The difference in hybridization density between complementary and mismatched target sequences was also measured to understand the response of these sensors in base-pair mismatch detection experiments. Finally, two different techniques for immobilizing proteins on gold were considered and the surface densities obtained in both cases were compared.

  5. Electron density in reasonably real metallic surfaces, including interchange and correlation effects

    International Nuclear Information System (INIS)

    Moraga, L.A.; Martinez, G.

    1981-01-01

    By means of a new method, the electron density in a jellium surface is calculated taking in account interchange and correlation effects; reproducing, in this way, the Lang and Kohn results. The new method is self-consistent but not iterative and hence is possible extend it to the solution of the same problem in more reasonably real metallic surfaces. (L.C.) [pt

  6. Flame Treatment of Low-Density Polyethylene: Surface Chemistry Across the Length Scale

    NARCIS (Netherlands)

    Song, Jing; Gunst, Ullrich; Arlinghaus, Heinrich F.; Vancso, Gyula J.

    2007-01-01

    The relationship between surface chemistry and morphology of flame treated low-density polyethylene (LDPE) was studied by various characterization techniques across different length scales. The chemical composition of the surface was determined on the micrometer scale by X-ray photoelectron

  7. Trends in the chemical properties in early transition metal carbide surfaces: A density functional study

    DEFF Research Database (Denmark)

    Kitchin, J.R.; Nørskov, Jens Kehlet; Barteau, M.A.

    2005-01-01

    In this paper we present density functional theory (DFT) investigations of the physical, chemical and electronic structure properties of several close-packed surfaces of early transition metal carbides, including beta-Mo2C(0 0 0 1), and the (1 1 1) surfaces of TiC, VC, NbC, and TaC. The results...... are in excellent agreement with experimental values of lattice constants and bulk moduli. The adsorption of atomic hydrogen is used as a probe to compare the chemical properties of various carbide surfaces. Hydrogen adsorbs more strongly to the metal-terminated carbide surfaces than to the corresponding closest......-packed pure metal surfaces, due to the tensile strain induced in the carbide surfaces upon incorporation of carbon into the lattice. Hydrogen atoms were found to adsorb more weakly on carbide surfaces than on the corresponding closest-packed pure metal surfaces only when there were surface carbon atoms...

  8. Self-consistent density functional calculation of the image potential at a metal surface

    Energy Technology Data Exchange (ETDEWEB)

    Jung, J [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain); Alvarellos, J E [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain); Chacon, E [Instituto de Ciencias de Materiales de Madrid, Consejo Superior de Investigaciones CientIficas, E-28049 Madrid (Spain); GarcIa-Gonzalez, P [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain)

    2007-07-04

    It is well known that the exchange-correlation (XC) potential at a metal surface has an image-like asymptotic behaviour given by -1/4(z-z{sub 0}), where z is the coordinate perpendicular to the surface. Using a suitable fully non-local functional prescription, we evaluate self-consistently the XC potential with the correct image behaviour for simple jellium surfaces in the range of metallic densities. This allows a proper comparison between the corresponding image-plane position, z{sub 0}, and other related quantities such as the centroid of an induced charge by an external perturbation. As a by-product, we assess the routinely used local density approximation when evaluating electron density profiles, work functions, and surface energies by focusing on the XC effects included in the fully non-local description.

  9. Self-consistent density functional calculation of the image potential at a metal surface

    International Nuclear Information System (INIS)

    Jung, J; Alvarellos, J E; Chacon, E; GarcIa-Gonzalez, P

    2007-01-01

    It is well known that the exchange-correlation (XC) potential at a metal surface has an image-like asymptotic behaviour given by -1/4(z-z 0 ), where z is the coordinate perpendicular to the surface. Using a suitable fully non-local functional prescription, we evaluate self-consistently the XC potential with the correct image behaviour for simple jellium surfaces in the range of metallic densities. This allows a proper comparison between the corresponding image-plane position, z 0 , and other related quantities such as the centroid of an induced charge by an external perturbation. As a by-product, we assess the routinely used local density approximation when evaluating electron density profiles, work functions, and surface energies by focusing on the XC effects included in the fully non-local description

  10. Temperature-dependent surface density of alkylthiol monolayers on gold nanocrystals

    Science.gov (United States)

    Liu, Xuepeng; Lu, Pin; Zhai, Hua; Wu, Yucheng

    2018-03-01

    Atomistic molecular dynamics (MD) simulations are performed to study the surface density of passivating monolayers of alkylthiol chains on gold nanocrystals at temperatures ranging from 1 to 800 K. The results show that the surface density of alkylthiol monolayer reaches a maximum value at near room temperature (200-300 K), while significantly decreases with increasing temperature in the higher temperature region (> 300 {{K}}), and slightly decreases with decreasing temperature at low temperature (< 200 {{K}}). We find that the temperature dependence of surface ligand density in the higher temperature region is attributed to the substantial ligand desorption induced by the thermal fluctuation, while that at low temperature results from the reduction in entropy caused by the change in the ordering of passivating monolayer. These results are expected helpful to understand the temperature-dependent surface coverage of gold nanocrystals.

  11. Ab initio R1 mechanism of photostimulated oxygen isotope exchange reaction on a defect TiO{sub 2} surface: The case of terminal oxygen atom exchange

    Energy Technology Data Exchange (ETDEWEB)

    Kevorkyants, Ruslan, E-mail: ruslan.kevorkyants@gmail.com; Sboev, Mikhail N.; Chizhov, Yuri V.

    2017-05-01

    Highlights: • DFT R1 mechanism of photostimulated oxygen isotope exchange between {sup 16}O{sup 18}O and terminal oxygen atom of a defect surface of nanocrystalline TiO{sub 2} is proposed. • The mechanism involves four adsorption intermediates and five transition states. • Activation energy of the reaction is 0.24 eV. • G-tensors of O{sub 3}{sup −} intermediates match EPR data on O{sub 2} adsorbed on UV-irradiated TiO{sub 2} surface. - Abstract: Based on density functional theory we propose R1 mechanism of photostimulated oxygen isotope exchange (POIEx) reaction between {sup 16}O{sup 18}O and terminal oxygen atom of a defect TiO{sub 2} surface, which is modeled by amorphous Ti{sub 8}O{sub 16} nanocluster in excited S{sup 1} electronic state. The proposed mechanism involves four adsorption intermediates and five transition states. The computed activation energy of the POIEx equals 0.24 eV. The computed g-tensors of the predicted ozonide O{sub 3}{sup −} chemisorption species match well EPR data on O{sub 2} adsorption on UV-irradiated nanocrystalline TiO{sub 2}. This match serves a mean of justification of the proposed R1 mechanism of the POIEx reaction. In addition, it is found that the proposed R1 POIEx reaction’s mechanism differs from R1 mechanism of thermo-assisted OIEx reaction on a surface of supported vanadium oxide catalyst VO{sub x}/TiO{sub 2} reported earlier.

  12. Analysis of defect structure in silicon. Effect of grain boundary density on carrier mobility in UCP material

    Science.gov (United States)

    Dunn, J.; Stringfellow, G. B.; Natesh, R.

    1982-01-01

    The relationships between hole mobility and grain boundary density were studied. Mobility was measured using the van der Pauw technique, and grain boundary density was measured using a quantitative microscopy technique. Mobility was found to decrease with increasing grain boundary density.

  13. Novel (1 × 1)-reconstructions and native defects of TiO{sub 2} anatase (101) surface

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Qinggao, E-mail: wangqinggao1984@126.com [Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004 (China); Department of Physics and Electrical Engineering, Anyang Normal University, Anyang, Henan Province 455000 (China); Ren, Fengzhu [Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004 (China); Dong, Huafeng [School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou 510006 (China); Wang, Yuanxu, E-mail: wangyx@henu.edu.cn [Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004 (China)

    2017-05-31

    Highlights: • Acceptor energy levels are induced by O interstitials; corresponding to a transition of indirect-to-direct band gap and a narrowing of band gap. • The Fermi levels of defected and reconstructed TiO{sub 2} anatse (101) can be modulated in a wide range. - Abstract: In this paper, reconstructions and native defects of TiO{sub 2} anatase (101) surface are studied using the state-of-the-art theoretical method. We find that O interstitials are dominated defects at an oxidization environment. These O interstitials induce acceptor energy levels, corresponding to an indirect-direct band transition and a bandgap narrowing. And thus, the experimental result that an O-rich anatase TiO{sub 2} has the higher photocatalytic activity can be understood. The formation of O vacancies and Ti interstitials becomes feasible at a reduced condition, and reconstructed TiO{sub 2} anatase (101)-(1 × 1) structures present with increasing reduction degree. Furthermore, the Fermi levels of defected and reconstructed TiO{sub 2} anatse (101) can be modulated in a wide range (i.e., nearly the whole band gap), which are different from those of TiO{sub 2} rutile (110).

  14. Scanning Electron Microscope Mapping System Developed for Detecting Surface Defects in Fatigue Specimens

    Science.gov (United States)

    Bonacuse, Peter J.; Kantzos, Peter T.

    2002-01-01

    An automated two-degree-of-freedom specimen positioning stage has been developed at the NASA Glenn Research Center to map and monitor defects in fatigue specimens. This system expedites the examination of the entire gauge section of fatigue specimens so that defects can be found using scanning electron microscopy (SEM). Translation and rotation stages are driven by microprocessor-based controllers that are, in turn, interfaced to a computer running custom-designed software. This system is currently being used to find and record the location of ceramic inclusions in powder metallurgy materials. The mapped inclusions are periodically examined during interrupted fatigue experiments. The number of cycles to initiate cracks from these inclusions and the rate of growth of initiated cracks can then be quantified. This information is necessary to quantify the effect of this type of defect on the durability of powder metallurgy materials. This system was developed with support of the Ultra Safe program.

  15. Defect inspection in hot slab surface: multi-source CCD imaging based fuzzy-rough sets method

    Science.gov (United States)

    Zhao, Liming; Zhang, Yi; Xu, Xiaodong; Xiao, Hong; Huang, Chao

    2016-09-01

    To provide an accurate surface defects inspection method and make the automation of robust image region of interests(ROI) delineation strategy a reality in production line, a multi-source CCD imaging based fuzzy-rough sets method is proposed for hot slab surface quality assessment. The applicability of the presented method and the devised system are mainly tied to the surface quality inspection for strip, billet and slab surface etcetera. In this work we take into account the complementary advantages in two common machine vision (MV) systems(line array CCD traditional scanning imaging (LS-imaging) and area array CCD laser three-dimensional (3D) scanning imaging (AL-imaging)), and through establishing the model of fuzzy-rough sets in the detection system the seeds for relative fuzzy connectedness(RFC) delineation for ROI can placed adaptively, which introduces the upper and lower approximation sets for RIO definition, and by which the boundary region can be delineated by RFC region competitive classification mechanism. For the first time, a Multi-source CCD imaging based fuzzy-rough sets strategy is attempted for CC-slab surface defects inspection that allows an automatic way of AI algorithms and powerful ROI delineation strategies to be applied to the MV inspection field.

  16. Quantitative assessment of slit Mura defect in a thin film transistor-liquid crystal display based on chromaticity and optical density

    International Nuclear Information System (INIS)

    Tzu, Fu-Ming; Chou, Jung-Hua

    2010-01-01

    An innovative non-contact optical inspection method is developed to quantify slit Mura defects for thin film transistor–liquid crystal displays (TFT-LCDs). From the measurements of both chromaticity and optical densities across the slit Mura, the results indicate that the optical density profile is a concave shape and the chromaticity distribution is a convex shape. A linear relation with a negative slope exists between the chromaticity and optical density. A larger colour difference has a steeper slope, and vice versa. All of the measurements with uncertainties of a 99.7% confidence interval satisfy the requirements of the flat panel display industry. The proposed method can accurately quantify the pattern of blue slit Mura of TFT-LCDs; even the perceptibility is below the just noticeable difference

  17. Diffuse Surface Scattering in the Plasmonic Resonances of Ultralow Electron Density Nanospheres.

    Science.gov (United States)

    Monreal, R Carmina; Antosiewicz, Tomasz J; Apell, S Peter

    2015-05-21

    Localized surface plasmon resonances (LSPRs) have recently been identified in extremely diluted electron systems obtained by doping semiconductor quantum dots. Here, we investigate the role that different surface effects, namely, electronic spill-out and diffuse surface scattering, play in the optical properties of these ultralow electron density nanosystems. Diffuse scattering originates from imperfections or roughness at a microscopic scale on the surface. Using an electromagnetic theory that describes this mechanism in conjunction with a dielectric function including the quantum size effect, we find that the LSPRs show an oscillatory behavior in both position and width for large particles and a strong blue shift in energy and an increased width for smaller radii, consistent with recent experimental results for photodoped ZnO nanocrystals. We thus show that the commonly ignored process of diffuse surface scattering is a more important mechanism affecting the plasmonic properties of ultralow electron density nanoparticles than the spill-out effect.

  18. Influence of electropolishing current densities on sulfur generation at niobium surface

    Energy Technology Data Exchange (ETDEWEB)

    Tyagi, P.V., E-mail: tyagipv@ornl.gov [The Graduate University for Advanced Studies, Tsukuba, Ibaraki (Japan); Nishiwaki, M.; Noguchi, T.; Sawabe, M.; Saeki, T.; Hayano, H.; Kato, S. [KEK, High Energy Accelerator Research Organization, Tsukuba, Ibaraki (Japan)

    2013-11-15

    We report the effect of different current densities on sulfur generation at Nb surface in the electropolishing (EP) with aged electrolyte. In this regard, we conducted a series of electropolishing (EP) experiments in aged EP electrolyte with high (≈50 mA/cm{sup 2}) and low (≈30 mA/cm{sup 2}) current densities on Nb surfaces. The experiments were carried out both for laboratory coupons and a real Nb single cell cavity with six witness samples located at three typical positions (equator, iris and beam pipe). Sample's surfaces were investigated by XPS (X-ray photoelectron spectroscopy), SEM (scanning electron microscope) and EDX (energy dispersive X-ray spectroscopy). The surface analysis showed that the EP with a high current density produced a huge amount of sulfate/sulfite particles at Nb surface whereas the EP with a low current density was very helpful to mitigate sulfate/sulfite at Nb surface in both the experiments.

  19. An experimental investigation into the impact of vibration on the surface roughness and its defects of Al6061-T6

    Directory of Open Access Journals (Sweden)

    N. Zeelanbasha

    2018-01-01

    Full Text Available Surface roughness is identified as an important response which is affected by the vibration of spindle and worktable. This paper is focused on the effect of machining and geometrical parameters such as spindle speed, feed rate, axial and radial depth of cut and radial rake angle on responses during end milling operation. Experiments were conducted on Aluminum alloy 6061-T6, based on Central Composite Design (CCD. Response Surface Methodology (RSM has been used to develop the predictive models. The scanning Electron Microscopy (SEM results indicates that the formation of surface defect on Al 6061-T6 are adhered material particles, plucking, feed marks, micro-pits and debris of microchips. Multi Objective Genetic Algorithm (MOGA was used to predict surface roughness, amplitude of spindle and worktable vibration.

  20. Predicting internal yellow-poplar log defect features using surface indicators

    Science.gov (United States)

    R. Edward Thomas

    2008-01-01

    Determining the defects that are located within the log is crucial to understanding the tree/log resource for efficient processing. However, existing means of doing this non-destructively requires the use of expensive X-ray/CT, MRI, or microwave technology. These methods do not lend themselves to fast, efficient, and cost-effective analysis of logs and tree stems in...

  1. Luminescence and surface layer defects in PbWO.sub.4./sub. crystals

    Czech Academy of Sciences Publication Activity Database

    Boháček, Pavel; Zazubovich, S.; Solovieva, Natalia; Nikl, Martin

    2007-01-01

    Roč. 30, - (2007), s. 66-68 ISSN 0925-3467 Institutional research plan: CEZ:AV0Z10100520 Keywords : luminiscence * defects * lead tungstate Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.519, year: 2007

  2. ACCURACY EVALUATION FOR THE NON-CONTACT DEFECT AREA MEASUREMENT AT THE COMPLEX-SHAPE SURFACES UNDER VIDEOENDOSCOPIC CONTROL

    Directory of Open Access Journals (Sweden)

    A. V. Gorevoy

    2014-07-01

    Full Text Available The problem of non-contact surface defect area measurement at complex-shape objects under videoendoscopic control is considered. Major factors contributing to the measurement uncertainty are analyzed for the first time. The proposed method of accuracy analysis is based on the evaluation of 3D coordinates of surface points from 2D projections under assumption of projective camera model and Mahalanobis distance minimization in the image plane. Expressions for area measurement error caused by sum-of-triangles approximation are obtained analytically for practically important cases of cylindrical and spherical surfaces. It is shown that the magnitude of this error component for a single triangle does not exceed 1% for the real values of parameters of the endoscopic imaging system. Expressions are derived for area measurement uncertainty evaluation on arbitrary shape surfaces, caused by measurement errors of 3D coordinates of individual points with and without a priori information about surface shape. Verification of the obtained expressions with real experiment data showed that area measurement error for a complex figure, given by a set of points, is mainly caused by ignoring the fact that these points belong to the surface. It is proved that the use of a priori information about investigated surface shape, which is often available from the design documentation, in many cases would radically improve the accuracy of surface defects area measurement. The presented results are valid for stereoscopic, shadow and phase methods of video endoscopic measurements and can be effectively used in development of new non-contact measuring endoscopic systems and modernization of existing ones.

  3. Grain boundary defects initiation at the outer surface of dissimilar welds: corrosion mechanism studies

    International Nuclear Information System (INIS)

    De Bouvier, O.; Yrieix, B.

    1995-11-01

    Dissimilar welds located on the primary coolant system of the French PWR I plants exhibit grain boundary defects in the true austenitic zones of the first buttering layer. If grain boundaries reach the interface, they can extend to the martensitic band. Those defects are filled with compact oxides. In addition, the ferritic base metal presents some pits along the interface. Nowadays, three mechanisms are proposed to explain the initiation of those defects: stress corrosion cracking, intergranular corrosion and high temperature intergranular oxidation. This paper is dealing with the study of the mechanisms involved in the corrosion phenomenon. Intergranular corrosion tests performed on different materials show that only the first buttering layer, even with some δ ferrite, is sensitized. The results of stress corrosion cracking tests in water solutions show that intergranular cracking is possible on a bulk material representative of the first buttering layer. It is unlikely on actual dissimilar welds where the ferritic base metal protects the first austenitic layer by galvanic coupling. Therefore, the stress corrosion cracking assumption cannot explain the initiation of the defects in aqueous environment. The results of the investigations and of the corrosion studies led to the conclusion that the atmosphere could be the only possible aggressive environment. This conclusion is based on natural atmospheric exposure and accelerated corrosion tests carried out with SO 2 additions in controlled atmosphere. They both induce a severe intergranular corrosion on true sensitized austenitic materials. This corrosion studies cannot conclude definitively on the causes of the defect initiation on field, but they show that the atmospheric corrosion could produce intergranular attacks in the pure austenitic zones of the first buttering layer of the dissimilar welds and that this corrosion is stress assisted. (author). 1 ref., 6 figs., 4 tabs

  4. Surface density of dark matter haloes on galactic and cluster scales

    Science.gov (United States)

    Del Popolo, A.; Cardone, V. F.; Belvedere, G.

    2013-02-01

    In this paper, we analysed the correlation between the central surface density and the halo core radius of galaxies, and cluster of galaxies dark matter (DM) haloes, in the framework of the secondary infall model. We used Del Popolo secondary infall model taking into account ordered and random angular momentum, dynamical friction and DM adiabatic contraction to calculate the density profile of haloes, and then these profiles are used to determine the surface density of DM haloes. The main result is that r* (the halo characteristic radius) is not a universal quantity as claimed by Donato et al. and Gentile et al. On the contrary, we find a correlation with the halo mass M200 in agreement with Cardone & Tortora, Boyarsky et al. and Napolitano, Romanowsky & Tortora, but with a significantly smaller scatter, namely 0.16 ± 0.05. We also consider the baryon column density finding this latter being indeed a constant for low-mass systems, such as dwarfs, but correlating with mass with a slope of α = 0.18 ± 0.05. In the case of the surface density of DM for a system composed only of DM, as in dissipationless simulations, we get α = 0.20 ± 0.05. These results leave little room for the recently claimed universality of (dark and stellar) column density.

  5. GAS SURFACE DENSITY, STAR FORMATION RATE SURFACE DENSITY, AND THE MAXIMUM MASS OF YOUNG STAR CLUSTERS IN A DISK GALAXY. II. THE GRAND-DESIGN GALAXY M51

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez-Lopezlira, Rosa A. [On sabbatical leave from the Centro de Radioastronomia y Astrofisica, UNAM, Campus Morelia, Michoacan, C.P. 58089, Mexico. (Mexico); Pflamm-Altenburg, Jan; Kroupa, Pavel, E-mail: r.gonzalez@crya.unam.mx [Argelander Institut fuer Astronomie, Universitaet Bonn, Auf dem Huegel 71, D-53121 Bonn (Germany)

    2013-06-20

    We analyze the relationship between maximum cluster mass and surface densities of total gas ({Sigma}{sub gas}), molecular gas ({Sigma}{sub H{sub 2}}), neutral gas ({Sigma}{sub H{sub I}}), and star formation rate ({Sigma}{sub SFR}) in the grand-design galaxy M51, using published gas data and a catalog of masses, ages, and reddenings of more than 1800 star clusters in its disk, of which 223 are above the cluster mass distribution function completeness limit. By comparing the two-dimensional distribution of cluster masses and gas surface densities, we find for clusters older than 25 Myr that M{sub 3rd}{proportional_to}{Sigma}{sub H{sub I}{sup 0.4{+-}0.2}}, whereM{sub 3rd} is the median of the five most massive clusters. There is no correlation with{Sigma}{sub gas},{Sigma}{sub H2}, or{Sigma}{sub SFR}. For clusters younger than 10 Myr, M{sub 3rd}{proportional_to}{Sigma}{sub H{sub I}{sup 0.6{+-}0.1}} and M{sub 3rd}{proportional_to}{Sigma}{sub gas}{sup 0.5{+-}0.2}; there is no correlation with either {Sigma}{sub H{sub 2}} or{Sigma}{sub SFR}. The results could hardly be more different from those found for clusters younger than 25 Myr in M33. For the flocculent galaxy M33, there is no correlation between maximum cluster mass and neutral gas, but we have determined M{sub 3rd}{proportional_to}{Sigma}{sub gas}{sup 3.8{+-}0.3}, M{sub 3rd}{proportional_to}{Sigma}{sub H{sub 2}{sup 1.2{+-}0.1}}, and M{sub 3rd}{proportional_to}{Sigma}{sub SFR}{sup 0.9{+-}0.1}. For the older sample in M51, the lack of tight correlations is probably due to the combination of strong azimuthal variations in the surface densities of gas and star formation rate, and the cluster ages. These two facts mean that neither the azimuthal average of the surface densities at a given radius nor the surface densities at the present-day location of a stellar cluster represent the true surface densities at the place and time of cluster formation. In the case of the younger sample, even if the clusters have not yet

  6. A thermodynamic perturbation theory for the surface tension and ion density profile of a liquid metal

    International Nuclear Information System (INIS)

    Evans, R.; Kumaravadivel, R.

    1976-01-01

    A simple scheme for determining the ion density profile and the surface tension of a liquid metal is described. Assuming that the interaction between metallic pseudo-ions is of the form introduced by Evans, an approximate expression for the excess free energy of the system is derived using the thermodynamic perturbation theory of Weeks, Chandler and Anderson. This excess free energy is then minimized with respect to a parameter which specifies the ion density profile, and the surface tension is given directly. From a consideration of the dependence of the interionic forces on the electron density it is predicted that the ions should take up a very steep density profile at the liquid metal surface. This behaviour is contrasted with that to be expected for rare-gas fluids in which the interatomic forces are density-independent. The values of the surface tension calculated for liquid Na, K and Al from a simplified version of the theory are in reasonable agreement with experiment. (author)

  7. Calculation of the surface potential and surface charge density by measurement of the three-phase contact angle.

    Science.gov (United States)

    Horiuchi, H; Nikolov, A; Wasan, D T

    2012-11-01

    The silica/silicon wafer is widely used in the semiconductor industry in the manufacture of electronic devices, so it is essential to understand its physical chemistry and determine the surface potential at the silica wafer/water interface. However, it is difficult to measure the surface potential of a silica/silicon wafer directly due to its high electric resistance. In the present study, the three-phase contact angle (TPCA) on silica is measured as a function of the pH. The surface potential and surface charge density at the silica/water surface are calculated by a model based on the Young-Lippmann equation in conjunction with the Gouy-Chapman model for the electric double layer. In measurements of the TPCA on silica, two distinct regions were identified with a boundary at pH 9.5-showing a dominance of the surface ionization of silanol groups below pH 9.5 and a dominance of the dissolution of silica into the aqueous solution above pH 9.5. Since the surface chemistry changes above pH 9.5, the model is applied to solutions below pH 9.5 (ionization dominant) for the calculation of the surface potential and surface charge density at the silica/aqueous interface. In order to evaluate the model, a galvanic mica cell was made of a mica sheet and the surface potential was measured directly at the mica/water interface. The model results are also validated by experimental data from the literature, as well as the results obtained by the potentiometric titration method and the electro-kinetic measurements. Copyright © 2012 Elsevier Inc. All rights reserved.

  8. Probing the spectral density of the surface electromagnetic fields through scattering of waveguide photons.

    Science.gov (United States)

    Chen, Guang-Yin

    2016-02-10

    The spectral density of the metal-surface electromagnetic fields will be strongly modified in the presence of a closely-spaced quantum emitter. In this work, we propose a feasible way to probe the changes of the spectral density through the scattering of the waveguide photon incident on the quantum emitter. The variances of the lineshape in the transmission spectra indicate the coherent interaction between the emitter and the pseudomode resulting from all the surface electromagnetic modes. We further investigate the quantum coherence between the emitter and the pseudomode of the metal-dielectric interface.

  9. Analysis of the surface density and reactivity of perfluorophenylazide and the impact on ligand immobilization

    Energy Technology Data Exchange (ETDEWEB)

    Zorn, Gilad, E-mail: zorn@ge.com; Castner, David G. [National ESCA and Surface Analysis Center for Biomedical Problems, Departments of Bioengineering and Chemical Engineering, University of Washington, Box 351653, Seattle, Washington 98195-1653 (United States); Tyagi, Anuradha; Wang, Xin; Wang, Hui; Yan, Mingdi, E-mail: Mingdi-Yan@uml.edu [Department of Chemistry, Portland State University, Portland, Oregon 97207-0751 (United States)

    2015-03-15

    Perfluorophenylazide (PFPA) chemistry is a novel method for tailoring the surface properties of solid surfaces and nanoparticles. It is general and versatile, and has proven to be an efficient way to immobilize graphene, proteins, carbohydrates, and synthetic polymers. The main thrust of this work is to provide a detailed investigation on the chemical composition and surface density of the PFPA tailored surface. Specifically, gold surfaces were treated with PFPA-derivatized (11-mercaptoundecyl)tetra(ethylene glycol) (PFPA-MUTEG) mixed with 2-[2-(2-mercaptoethoxy)ethoxy]ethanol (MDEG) at varying solution mole ratios. Complementary analytical techniques were employed to characterize the resulting films including Fourier transform infrared spectroscopy to detect fingerprints of the PFPA group, x-ray photoelectron spectroscopy and ellipsometry to study the homogeneity and uniformity of the films, and near edge x-ray absorption fine structures to study the electronic and chemical structure of the PFPA groups. Results from these studies show that the films prepared from 90:10 and 80:20 PFPA-MUTEG/MDEG mixed solutions exhibited the highest surface density of PFPA and the most homogeneous coverage on the surface. A functional assay using surface plasmon resonance with carbohydrates covalently immobilized onto the PFPA-modified surfaces showed the highest binding affinity for lectin on the PFPA-MUTEG/MDEG film prepared from a 90:10 solution.

  10. Analysis of the surface density and reactivity of perfluorophenylazide and the impact on ligand immobilization

    International Nuclear Information System (INIS)

    Zorn, Gilad; Castner, David G.; Tyagi, Anuradha; Wang, Xin; Wang, Hui; Yan, Mingdi

    2015-01-01

    Perfluorophenylazide (PFPA) chemistry is a novel method for tailoring the surface properties of solid surfaces and nanoparticles. It is general and versatile, and has proven to be an efficient way to immobilize graphene, proteins, carbohydrates, and synthetic polymers. The main thrust of this work is to provide a detailed investigation on the chemical composition and surface density of the PFPA tailored surface. Specifically, gold surfaces were treated with PFPA-derivatized (11-mercaptoundecyl)tetra(ethylene glycol) (PFPA-MUTEG) mixed with 2-[2-(2-mercaptoethoxy)ethoxy]ethanol (MDEG) at varying solution mole ratios. Complementary analytical techniques were employed to characterize the resulting films including Fourier transform infrared spectroscopy to detect fingerprints of the PFPA group, x-ray photoelectron spectroscopy and ellipsometry to study the homogeneity and uniformity of the films, and near edge x-ray absorption fine structures to study the electronic and chemical structure of the PFPA groups. Results from these studies show that the films prepared from 90:10 and 80:20 PFPA-MUTEG/MDEG mixed solutions exhibited the highest surface density of PFPA and the most homogeneous coverage on the surface. A functional assay using surface plasmon resonance with carbohydrates covalently immobilized onto the PFPA-modified surfaces showed the highest binding affinity for lectin on the PFPA-MUTEG/MDEG film prepared from a 90:10 solution

  11. Evaluation of surface energy state distribution and bulk defect concentration in DSSC photoanodes based on Sn, Fe, and Cu doped TiO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Ako, Rajour Tanyi [Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, BE1410, Negara (Brunei Darussalam); Ekanayake, Piyaisiri, E-mail: piyasiri.ekanayake@ubd.edu.bn [Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, BE1410, Negara (Brunei Darussalam); Young, David James [Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, BE1410, Negara (Brunei Darussalam); Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology and Research -A*STAR, 3 Research Link, 117602 (Singapore); Faculty of Science, Health, Education and Engineering, University of the Sunshine Coast, Locked Bag 4, Maroochydore DC, Queensland, 4558 (Australia); Hobley, Jonathan [Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, BE1410, Negara (Brunei Darussalam); Chellappan, Vijila [Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology and Research - A*STAR, 3 Research Link, 117602 (Singapore); Tan, Ai Ling [Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, BE1410, Negara (Brunei Darussalam); Gorelik, Sergey; Subramanian, Gomathy Sandhya [Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology and Research - A*STAR, 3 Research Link, 117602 (Singapore); Lim, Chee Ming [Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, BE1410, Negara (Brunei Darussalam)

    2015-10-01

    transient decay at 430 nm for Fe doped TiO{sub 2} was ascribed to an increase in surface hole concentration resulting in poor current density in the Fe doped TiO{sub 2} photoanodes relative to pure TiO{sub 2}, Sn or Cu doped anodes. The charge transfer capacitance and the calculated electron lifetimes correlated well with the trend in current density of the photoanodes (Sn > Cu > pure TiO{sub 2}). The poor performance of Fe doped cells is due to faster recombination of injected electrons with surface holes while those of Sn and Cu were more influenced by the concentration of their bulk defects. These results demonstrate that the choice of selected metal ions doping onto TiO{sub 2} for a desired application should take into consideration the influence of bulk defect concentrations, the energy state distribution and the electron transfer properties in/on the oxide photoanodes.

  12. Surface tension and density of binary lead and lead-free Sn-based solders

    Science.gov (United States)

    Kaban, I.; Mhiaoui, S.; Hoyer, W.; Gasser, J.-G.

    2005-12-01

    The surface tension and density of the liquid Sn60Pb40, Sn90Pb10, Sn96.5Ag3.5 and Sn97Cu3 solder alloys (wt%) have been determined experimentally over a wide temperature interval. It is established that the surface tension of liquid Sn90Pb10 is about 7% higher than that of a traditional Sn60Pb40 solder and that the surface tension of Sn96.5Ag3.5 and Sn97Cu3 alloys is about 12% higher than that of Sn60Pb40. The analytical expressions for the temperature dependences of the surface tension and density are given.

  13. Correlation of damage threshold and surface geometry of nodular defects in HR coatings as determined by in-situ atomic force microscopy

    International Nuclear Information System (INIS)

    Staggs, M.C.; Kozlowski, M.R.; Siekhaus, W.J.; Balooch, M.

    1992-10-01

    Atomic force microscopy (AFM) was used to determine in-situ the correlation between the surface dimensions of defects in dielectric multilayer optical coatings and their susceptibility to damage by pulsed laser illumination. The primary surface defects studied were μm-scale domes associated with the classic nodule defect. The optical film studied was a highly reflective dielectric multilayer consisting of pairs of alternating HfO 2 and SiO 2 layers of quarter wave thickness at 1.06 μm. Nodule defect height and width dimensions were measured prior to laser illumination on two different samples. Correlation between these dimensions supported a simple model for the defect geometry. Defects with high nodule heights (> 0.6 μm) were found to be most susceptible to laser damage over a range of fluences between 0-35 J/cm 2 (1.06 μm, 10 ns, and 1/e 2 diam. of 1.3 mm). Crater defects, formed by nodules ejected from the coating prior to illumination, were also studied. None of the crater defects damaged when illuminated over the same range of fluences that the nodule defects were subjected to

  14. Design of a vapor-liquid-equilibrium, surface tension, and density apparatus

    International Nuclear Information System (INIS)

    Holcomb, C.D.; Outcalt, S.L.

    1997-01-01

    The design and performance of a unique vapor-liquid equilibrium (VLE) apparatus with density and surface tension capabilities is presented. The apparatus operates at temperatures ranging from 218 to 423 K, at pressures to 17 MPa, at densities to 1100 kg/m 3 , and at surface tensions ranging from 0.1 to 75 mN/m. Temperatures are measured with a precision of ±0.02 K, pressures with a precision of ±0.1% of full scale, densities with a precision of ±0.5 kg/m 3 , surface tensions with a precision of ±0.2 mN/m, and compositions with a precision of ±0.005 mole fraction. The apparatus is designed to be both accurate and versatile. Capabilities include: (1) the ability to operate the apparatus as a bubble point pressure or an isothermal pressure-volume-temperature (PVT) apparatus, (2) the ability to measure densities and surface tensions of the coexisting phases, and (3) the ability for either trapped or capillary sampling. We can validate our VLE and density data by measuring PVT or bubble point pressures in the apparatus. The use of the apparatus for measurements of VLE, densities, and surface tensions over wide ranges of temperature and pressure is important in equation of state and transport property model development. The use of different sampling procedures allows measurement of a wider variety of fluid mixtures. VLE measurements on the alternative refrigerant system R32/134a are presented and compared to literature results to verify the performance of the apparatus

  15. Single-Step Fabrication of High-Density Microdroplet Arrays of Low-Surface-Tension Liquids.

    Science.gov (United States)

    Feng, Wenqian; Li, Linxian; Du, Xin; Welle, Alexander; Levkin, Pavel A

    2016-04-01

    A facile approach for surface patterning that enables single-step fabrication of high-density arrays of low-surface-tension organic-liquid microdroplets is described. This approach enables miniaturized and parallel high-throughput screenings in organic solvents, formation of homogeneous arrays of hydrophobic nanoparticles, polymer micropads of specific shapes, and polymer microlens arrays. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Surface defect assisted broad spectra emission from CdSe quantum dots for white LED application

    Science.gov (United States)

    Samuel, Boni; Mathew, S.; Anand, V. R.; Correya, Adrine Antony; Nampoori, V. P. N.; Mujeeb, A.

    2018-02-01

    This paper reports, broadband photoluminescence from CdSe quantum dots (QDs) under the excitation of 403 nm using fluorimeter and 403 nm CW laser excitation. The broad spectrum obtained from the colloidal quantum dots was ranges from 450 nm to 800 nm. The broadness of the spectra was attributed to the merging of band edge and defect driven emissions from the QDs. Six different sizes of particles were prepared via kinetic growth method by using CdO and elemental Se as sources of Cd and Se respectively. The particle sizes were measured from TEM images. The size dependent effect on broad emission was also studied and the defect state emission was found to be predominant in very small QDs. The defect driven emission was also observed to be redshifted, similar to the band edge emission, due to quantum confinement effect. The emission corresponding to different laser power was also studied and a linear relation was obtained. In order to study the colour characteristics of the emission, CIE chromaticity coordinate, CRI and CCT of the prepared samples were measured. It is observed that, these values were tunable by the addition of suitable intensity of blue light from the excitation source to yield white light of various colour temperatures. The broad photoluminescence spectrum of the QDs, were compared with that of a commercially available white LED. It was found that the prepared QDs are good alternatives for the phosphor in phosphor converted white LEDs, to provide good spectral tunability.

  17. Influence of damages caused by surface defects upon the oxydation mechanism of inconel 600

    International Nuclear Information System (INIS)

    Rousselet, J.M.; Moulin, G.; Huntz, A.M.

    1985-01-01

    The influence of thermochemical and mechanical treatments on the oxidation mechanism of Ni 76 Cr 16 Fe 8 alloys (Inconel 600) was studied from a kinetic and analytical point of view, in order to clarify the role of defects either due to a prestrain or related to impurities such as S, C. for example to overcome sulfur pollution of steam generator tubes of nuclear power plant. For unstrained alloys, the oxidation process is controlled by the diffusion of alloy elements in the metallic substrate. But, beyond a critical strain value, the diffusion rate in the alloy is sufficiently accelerated by the strain induced defects to involve an oxidation control by the diffusion of base-elements (Cr, Ni, Fe) in the oxide scale. Sulfides present in the alloy (due to a pre-sulphidation treatment) strongly accelerate the oxidation kinetics owing to the fact that a first oxidation step, controlled by a chemical process of sulphide decomposition, takes place simultaneously to an internal oxidation; then, a second step related to sulphur diffusion through the oxide scale appears; sulphur in the oxide scale creates defects which accelerate cationic diffusion in the oxides. The baneful influence of sulphur can be balanced by prestraining the material [fr

  18. Defect detection in slab surface: a novel dual Charge-coupled Device imaging-based fuzzy connectedness strategy.

    Science.gov (United States)

    Zhao, Liming; Ouyang, Qi; Chen, Dengfu; Udupa, Jayaram K; Wang, Huiqian; Zeng, Yuebin

    2014-11-01

    To provide an accurate surface defects inspection system and make the automation of robust image segmentation method a reality in routine production line, a general approach is presented for continuous casting slab (CC-slab) surface defects extraction and delineation. The applicability of the system is not tied to CC-slab exclusively. We combined the line array CCD (Charge-coupled Device) traditional scanning imaging (LS-imaging) and area array CCD laser three-dimensional (3D) scanning imaging (AL-imaging) strategies in designing the system. Its aim is to suppress the respective imaging system's limitations. In the system, the images acquired from the two CCD sensors are carefully aligned in space and in time by maximum mutual information-based full-fledged registration schema. Subsequently, the image information is fused from these two subsystems such as the unbroken 2D information in LS-imaging and 3D depressed information in AL-imaging. Finally, on the basis of the established dual scanning imaging system the region of interest (ROI) localization by seed specification was designed, and the delineation for ROI by iterative relative fuzzy connectedness (IRFC) algorithm was utilized to get a precise inspection result. Our method takes into account the complementary advantages in the two common machine vision (MV) systems and it performs competitively with the state-of-the-art as seen from the comparison of experimental results. For the first time, a joint imaging scanning strategy is proposed for CC-slab surface defect inspection that allows a feasible way of powerful ROI delineation strategies to be applied to the MV inspection field. Multi-ROI delineation by using IRFC in this research field may further improve the results.

  19. Estimating the amount and distribution of radon flux density from the soil surface in China

    International Nuclear Information System (INIS)

    Zhuo Weihai; Guo Qiuju; Chen Bo; Cheng Guan

    2008-01-01

    Based on an idealized model, both the annual and the seasonal radon ( 222 Rn) flux densities from the soil surface at 1099 sites in China were estimated by linking a database of soil 226 Ra content and a global ecosystems database. Digital maps of the 222 Rn flux density in China were constructed in a spatial resolution of 25 km x 25 km by interpolation among the estimated data. An area-weighted annual average 222 Rn flux density from the soil surface across China was estimated to be 29.7 ± 9.4 mBq m -2 s -1 . Both regional and seasonal variations in the 222 Rn flux densities are significant in China. Annual average flux densities in the southeastern and northwestern China are generally higher than those in other regions of China, because of high soil 226 Ra content in the southeastern area and high soil aridity in the northwestern one. The seasonal average flux density is generally higher in summer/spring than winter, since relatively higher soil temperature and lower soil water saturation in summer/spring than other seasons are common in China

  20. Dimensional evaluation of blood clot gap distances within the intrabony defects following grafting and EDTA root surface treatment - experimental study in dogs.

    Science.gov (United States)

    Gamal, Ahmed Y; Abdel-Ghaffar, Khaled A; Zouair, Mohamed G; Salama, Mohamed H; Destawy, Mahmoud T El

    2018-03-14

    Since it is important to establish and maintain a firm blood clot to the surrounding tissues within the intrabony lesion; we have to investigate the potentials of different materials in resisting clot retraction that disrupt clot adhesion to the root surface. This study was designed to measure the gap distance created by clot retraction within the defect following intrabony defects grafting with and without root surface EDTA etching. Eight mongrel dogs with surgically created acute-chronic bilateral mandibular interproximal intrabony defects in the premolar-molar areas were enrolled in this study (total 8 defects per dog). Intrabony defects were divided into four groups, the first group (OFD): control open flap debridement, the second group, (EDTA treated defects) in which debridement of the defects was followed by two minute root surface etching with a neutral 24% EDTA gel followed by two minute copious saline irrigation, the third group (only grafted defects): defects received closely packed β-TCP of a particle size ranged from 150 to 500 mm, and the fourth group, (Graft + EDTA treated defects): defects were etched for 2 minutes with a neutral 24% EDTA gel and saline irrigation followed by intrabony defect fill of β-TCP. Twenty four hours post treatment, animal euthanasia was carried out for histomorphometric analysis of the tooth and root side gap distances. EDTA treated group and EDTA + graft group showed statistically significant lower degree of clot shrinkage compared to both the control and only grafted group. Clot shrinkage in EDTA treated group showed no significant difference from that of the EDTA + graft group (p = 0.197). OFD and only grafted groups were found to show statistically higher clot retraction percnetage compared to both EDTA and EDTA+graft groups. following intrabony defect debridement, blood clot undergoes clot retraction creating a micro gap with the root surface. EDTA root surface etching before graft application into the defect area

  1. Detection of defects and evaluation of material deterioration using surface wave technique

    International Nuclear Information System (INIS)

    Yokono, Yoshikazu; Yoshiara, Toshikatsu; Suetsugu, Jun; Imanaka, Takuichi

    1996-01-01

    It is very important to detect surface damage and evaluate deterioration of material surface because of their influences on mechanical properties of materials. In general, magnetic particle testing, liquid penetrant testing and eddy current testing are commonly used for detecting surface flaws. These methods, however, are neither effective for estimating flaw height nor for evaluating material deterioration. In this paper the authors apply surface wave propagating along the test surface for these purposes. The surface wave (Rayleigh wave) propagates only near the surface layer in the order of one wave length. In other words, the lower the frequency, the deeper the penetration depth of the surface wave. Accordingly, they can select the frequency considering the inspection purpose. On the other hand, when surface wave having broad-band frequency propagates along the surface of a specimen, higher frequency ultrasound propagates very close to the surface and lower frequency ultrasound propagates deeper in the specimen. Hence, frequency analysis is expected to be effective for estimating upper edge of flaw. Surface wave is also very sensitive to material surface properties such as existence of voids or micro cracks. Acoustic characteristics such as sound velocity, attenuation and other feature parameters are influenced by the variation of the material properties. Hence, material deterioration can be evaluated by the acoustic features

  2. Surface of Maximums of AR(2 Process Spectral Densities and its Application in Time Series Statistics

    Directory of Open Access Journals (Sweden)

    Alexander V. Ivanov

    2017-09-01

    Conclusions. The obtained formula of surface of maximums of noise spectral densities gives an opportunity to realize for which values of AR(2 process characteristic polynomial coefficients it is possible to look for greater rate of convergence to zero of the probabilities of large deviations of the considered estimates.

  3. Solubility of N2O in and density, viscosity, and surface tension of aqueous piperazine solutions

    NARCIS (Netherlands)

    Derks, P. W.; Hogendoorn, K. J.; Versteeg, G. F.

    2005-01-01

    The physical solubility of N2O in and the density and viscosity of aqueous piperazine solutions have been measured over a temperature range of (293.15 to 323.15) K for piperazine concentrations ranging from about (0.6 to 1.8) kmol·mr-3. Furthermore, the present study contains experimental surface

  4. Functional mapping of the pelvic floor and sphincter muscles from high-density surface EMG recordings.

    Science.gov (United States)

    Peng, Yun; He, Jinbao; Khavari, Rose; Boone, Timothy B; Zhang, Yingchun

    2016-11-01

    Knowledge of the innervation of pelvic floor and sphincter muscles is of great importance to understanding the pathophysiology of female pelvic floor dysfunctions. This report presents our high-density intravaginal and intrarectal electromyography (EMG) probes and a comprehensive innervation zone (IZ) imaging technique based on high-density EMG readings to characterize the IZ distribution. Both intravaginal and intrarectal probes are covered with a high-density surface electromyography electrode grid (8 × 8). Surface EMG signals were acquired in ten healthy women performing maximum voluntary contractions of their pelvic floor. EMG decomposition was performed to separate motor-unit action potentials (MUAPs) and then localize their IZs. High-density surface EMG signals were successfully acquired over the vaginal and rectal surfaces. The propagation patterns of muscle activity were clearly visualized for multiple muscle groups of the pelvic floor and anal sphincter. During each contraction, up to 218 and 456 repetitions of motor units were detected by the vaginal and rectal probes, respectively. MUAPs were separated with their IZs identified at various orientations and depths. The proposed probes are capable of providing a comprehensive mapping of IZs of the pelvic floor and sphincter muscles. They can be employed as diagnostic and preventative tools in clinical practices.

  5. Surface density: a new parameter in the fundamental metallicity relation of star-forming galaxies

    Science.gov (United States)

    Hashimoto, Tetsuya; Goto, Tomotsugu; Momose, Rieko

    2018-04-01

    Star-forming galaxies display a close relation among stellar mass, metallicity, and star formation rate (or molecular-gas mass). This is known as the fundamental metallicity relation (FMR) (or molecular-gas FMR), and it has a profound implication on models of galaxy evolution. However, there still remains a significant residual scatter around the FMR. We show here that a fourth parameter, the surface density of stellar mass, reduces the dispersion around the molecular-gas FMR. In a principal component analysis of 29 physical parameters of 41 338 star-forming galaxies, the surface density of stellar mass is found to be the fourth most important parameter. The new 4D fundamental relation forms a tighter hypersurface that reduces the metallicity dispersion to 50 per cent of that of the molecular-gas FMR. We suggest that future analyses and models of galaxy evolution should consider the FMR in a 4D space that includes surface density. The dilution time-scale of gas inflow and the star-formation efficiency could explain the observational dependence on surface density of stellar mass.

  6. The Minimum-Mass Surface Density of the Solar Nebula using the Disk Evolution Equation

    Science.gov (United States)

    Davis, Sanford S.

    2005-01-01

    The Hayashi minimum-mass power law representation of the pre-solar nebula (Hayashi 1981, Prog. Theo. Phys.70,35) is revisited using analytic solutions of the disk evolution equation. A new cumulative-planetary-mass-model (an integrated form of the surface density) is shown to predict a smoother surface density compared with methods based on direct estimates of surface density from planetary data. First, a best-fit transcendental function is applied directly to the cumulative planetary mass data with the surface density obtained by direct differentiation. Next a solution to the time-dependent disk evolution equation is parametrically adapted to the planetary data. The latter model indicates a decay rate of r -1/2 in the inner disk followed by a rapid decay which results in a sharper outer boundary than predicted by the minimum mass model. The model is shown to be a good approximation to the finite-size early Solar Nebula and by extension to extra solar protoplanetary disks.

  7. Test data on electrical contacts at high surface velocities and high current densities for homopolar generators

    International Nuclear Information System (INIS)

    Brennan, M.; Tolk, K.M.; Weldon, W.F.; Rylander, H.G.; Woodson, H.H.

    1977-01-01

    Test data is presented for one grade of copper graphite brush material, Morganite CMlS, over a wide range of surface velocities, atmospheres, and current densities that are expected for fast discharge (<100 ms) homopolar generators. The brushes were run on a copper coated 7075-T6 aluminum disk at surface speeds up to 277 m/sec. One electroplated copper and three flame sprayed copper coatings were used during the tests. Significant differences in contact voltage drops and surface mechanical properties of the copper coatings were observed

  8. Pressure and surface tension of soild-liquid interface using Tarazona density functional theory

    Directory of Open Access Journals (Sweden)

    M. M.

    2000-12-01

    Full Text Available   The weighted density functional theory proposed by Tarazona is applied to study the solid-liquid interface. In the last two decades the weighted density functional became a useful tool to consider the properties of inhomogeneous liquids. In this theory, the role of the size of molecules or the particles of which the matter is composed, was found to be important. In this resarch we study a hard sphere fluid beside a hard wall. For this study the liquid is an inhomogeneous system. We use the definition of the direct correlation function as a second derivative of free energy with respect to the density. We use this definition and the definition of the weighting function, then we minimize the grand potential with respect to the density to get the Euler Lagrange equation and we obtain an integral equation to find the inhomogeneous density profile. The obtained density profile as a function of the distance from the wall, for different bulk density is plotted in three dimensions. We also calculate the pressure and compare it with the Carnahan-starling results, and finally we obtained the surface tension at liquid-solid interface and compared it with the results of Monte Carlo simulation.

  9. The role of defective silica surfaces in exogenous delivery of prebiotic compounds: clues from first principles calculations.

    Science.gov (United States)

    Rimola, Albert; Ugliengo, Piero

    2009-04-14

    The reaction of glycine (Gly) with a strained (SiO)(2) four-membered ring defect (D2) at the surface of an interstellar silica grain dust has been studied at ONIOM2[B3LYP/6-31+G(d,p):MNDO] level within a cluster approach in the context of hypothetical reactions occurring in the interstellar medium. The D2 opens up exothermically for reaction with Gly (Delta(r)U(0)=-26.3 kcal mol(-1)) to give a surface mixed anhydride S(surf)-O-C([double bond, length as m-dash]O)-CH(2)NH(2) as a product. The reaction barriers, DeltaU( not equal)(0), are 0.1 and 10.4 kcal mol(-1) for reactive channels involving COOH and NH(2) as attacking groups, respectively. Calculations show the surface mixed anhydride to be rather stable under the action of interstellar processes, such as reactions with isolated H(2)O and NH(3) molecules or the exposure to cosmic rays and UV radiation. The hydrolysis of the surface mixed anhydride to release again Gly was modelled by microsolvation (from 1 to 4 H(2)O molecules) mimicking what could have happened to the interstellar dust after seeding the primordial ocean in the early Earth. Results for these calculations show that the reaction is exergonic and activated, the Delta(r)G(298) becoming more negative and the DeltaG( not equal)(298) being dramatically reduced as a function of increasing number of H(2)O molecules. The present results are relevant because they show that defects present at interstellar dust surfaces could have played a significant role in capturing, protecting and delivering essential prebiotic compounds on the early Earth.

  10. Deposition of thin films and surface modification by pulsed high energy density plasma

    International Nuclear Information System (INIS)

    Yan Pengxun; Yang Size

    2002-01-01

    The use of pulsed high energy density plasma is a new low temperature plasma technology for material surface treatment and thin film deposition. The authors present detailed theoretical and experimental studies of the production mechanism and physical properties of the pulsed plasma. The basic physics of the pulsed plasma-material interaction has been investigated. Diagnostic measurements show that the pulsed plasma has a high electron temperature of 10-100 eV, density of 10 14 -10 16 cm -3 , translation velocity of ∼10 -7 cm/s and power density of ∼10 4 W/cm 2 . Its use in material surface treatment combines the effects of laser surface treatment, electron beam treatment, shock wave bombardment, ion implantation, sputtering deposition and chemical vapor deposition. The metastable phase and other kinds of compounds can be produced on low temperature substrates. For thin film deposition, a high deposition ratio and strong film to substrate adhesion can be achieved. The thin film deposition and material surface modification by the pulsed plasma and related physical mechanism have been investigated. Thin film c-BN, Ti(CN), TiN, DLC and AlN materials have been produced successfully on various substrates at room temperature. A wide interface layer exists between film and substrate, resulting in strong adhesion. Metal surface properties can be improved greatly by using this kind of treatment

  11. Estimation of Nanodiamond Surface Charge Density from Zeta Potential and Molecular Dynamics Simulations.

    Science.gov (United States)

    Ge, Zhenpeng; Wang, Yi

    2017-04-20

    Molecular dynamics simulations of nanoparticles (NPs) are increasingly used to study their interactions with various biological macromolecules. Such simulations generally require detailed knowledge of the surface composition of the NP under investigation. Even for some well-characterized nanoparticles, however, this knowledge is not always available. An example is nanodiamond, a nanoscale diamond particle with surface dominated by oxygen-containing functional groups. In this work, we explore using the harmonic restraint method developed by Venable et al., to estimate the surface charge density (σ) of nanodiamonds. Based on the Gouy-Chapman theory, we convert the experimentally determined zeta potential of a nanodiamond to an effective charge density (σ eff ), and then use the latter to estimate σ via molecular dynamics simulations. Through scanning a series of nanodiamond models, we show that the above method provides a straightforward protocol to determine the surface charge density of relatively large (> ∼100 nm) NPs. Overall, our results suggest that despite certain limitation, the above protocol can be readily employed to guide the model construction for MD simulations, which is particularly useful when only limited experimental information on the NP surface composition is available to a modeler.

  12. Surface tension and density of liquid In-Sn-Zn alloys

    Science.gov (United States)

    Pstruś, Janusz

    2013-01-01

    Using the dilatometric method, measurements of the density of liquid alloys of the ternary system In-Sn-Zn in four sections with a constant ratio Sn:In = 24:1, 3:1, 1:1, 1:3, for various Zn additions (5, 10, 14, 20, 3 5, 50 and 75 at.% Zn) were performed at the temperature ranges of 500-1150 K. Density decreases linearly for all compositions. The molar volume calculated from density data exhibits close to ideal dependence on composition. Measurements of the surface tension of liquid alloys have been conducted using the method of maximum pressure in the gas bubbles. There were observed linear dependences on temperature with a negative gradients dσ/dT. Generally, with two exceptions, there was observed the increase of surface tension with increasing content of zinc. Using the Butler's model, the surface tension isotherms were calculated for temperatures T = 673 and 1073 K. Calculations show that only for high temperatures and for low content of zinc (up to about 35 at.%), the modeling is in very good agreement with experiment. Using the mentioned model, the composition of the surface phase was defined at two temperatures T = 673 and 973 K. Regardless of the temperature and of the defined section, the composition of the bulk is very different in comparison with the composition of the surface.

  13. Sub-nA spatially resolved conductivity profiling of surface and interface defects in ceria films

    Directory of Open Access Journals (Sweden)

    Tim Farrow

    2015-03-01

    Full Text Available Spatial variability of conductivity in ceria is explored using scanning probe microscopy with galvanostatic control. Ionically blocking electrodes are used to probe the conductivity under opposite polarities to reveal possible differences in the defect structure across a thin film of CeO2. Data suggest the existence of a large spatial inhomogeneity that could give rise to constant phase elements during standard electrochemical characterization, potentially affecting the overall conductivity of films on the macroscale. The approach discussed here can also be utilized for other mixed ionic electronic conductor systems including memristors and electroresistors, as well as physical systems such as ferroelectric tunneling barriers.

  14. Highly collimated monoenergetic target-surface electron acceleration in near-critical-density plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Mao, J. Y. [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, CAS, Beijing 100190 (China); Department of Physics and Research Center OPTIMAS, University of Kaiserslautern, Kaiserslautern 67663 (Germany); Chen, L. M., E-mail: lmchen@iphy.ac.cn [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, CAS, Beijing 100190 (China); IFSA Collaborative Innovation Center, Shanghai Jiao Tong University, Shanghai 200240 (China); Huang, K.; Ma, Y.; Zhao, J. R.; Yan, W. C.; Ma, J. L.; Wei, Z. Y. [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, CAS, Beijing 100190 (China); Li, D. Z. [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, CAS, Beijing 100190 (China); Institute of High Energy Physics, CAS, Beijing 100049 (China); Aeschlimann, M. [Department of Physics and Research Center OPTIMAS, University of Kaiserslautern, Kaiserslautern 67663 (Germany); Zhang, J. [Laboratory for Laser Plasmas (Ministry of Education) and Department of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai 200240 (China)

    2015-03-30

    Optimized-quality monoenergetic target surface electron beams at MeV level with low normalized emittance (0.03π mm mrad) and high charge (30 pC) per shot have been obtained from 3 TW laser-solid interactions at a grazing incidence. The 2-Dimension particle-in-cell simulations suggest that electrons are wake-field accelerated in a large-scale, near-critical-density preplasma. It reveals that a bubble-like structure as an accelerating cavity appears in the near-critical-density plasma region and travels along the target surface. A bunch of electrons are pinched transversely and accelerated longitudinally by the wake field in the bubble. The outstanding normalized emittance and monochromaticity of such highly collimated surface electron beams could make it an ideal beam for fast ignition or may serve as an injector in traditional accelerators.

  15. Density-matrix simulation of small surface codes under current and projected experimental noise

    Science.gov (United States)

    O'Brien, T. E.; Tarasinski, B.; DiCarlo, L.

    2017-09-01

    We present a density-matrix simulation of the quantum memory and computing performance of the distance-3 logical qubit Surface-17, following a recently proposed quantum circuit and using experimental error parameters for transmon qubits in a planar circuit QED architecture. We use this simulation to optimize components of the QEC scheme (e.g., trading off stabilizer measurement infidelity for reduced cycle time) and to investigate the benefits of feedback harnessing the fundamental asymmetry of relaxation-dominated error in the constituent transmons. A lower-order approximate calculation extends these predictions to the distance-5 Surface-49. These results clearly indicate error rates below the fault-tolerance threshold of the surface code, and the potential for Surface-17 to perform beyond the break-even point of quantum memory. However, Surface-49 is required to surpass the break-even point of computation at state-of-the-art qubit relaxation times and readout speeds.

  16. Investigation on the effect of temperature excursion on the helium defects of tungsten surface by using compact plasma device

    International Nuclear Information System (INIS)

    Takamura, S.; Miyamoto, T.; Tomida, Y.; Minagawa, T.; Ohno, N.

    2011-01-01

    The effects of temperature excursion on the helium defects of tungsten surface have been investigated by using compact plasma device AIT-PID (Aichi Institute of Technology - Plasma Irradiation Device). An initial stage of bubble formation has been identified with an order of smaller (sub-micron) bubbles and holes than those in the past in which the micron size is the standard magnitude. The radiation cooling has been detected when a blacking of tungsten surface coming from nanostructure formation is proceeding due to an increase in the emissivity. The temperature increase to the domain (∼1600 K) in bubble/hole formation from that in nanostructure formation has been found to bring a constriction in diameter and a reduction in length of fiber-form nanostructure.

  17. Hydrophilic/hydrophobic surface modification impact on colloid lithography: Schottky-like defects, dislocation, and ideal distribution

    Science.gov (United States)

    Burtsev, Vasilii; Marchuk, Valentina; Kugaevskiy, Artem; Guselnikova, Olga; Elashnikov, Roman; Miliutina, Elena; Postnikov, Pavel; Svorcik, Vaclav; Lyutakov, Oleksiy

    2018-03-01

    Nano-spheres lithography is actually considered as a powerful tool to manufacture various periodic structures with a wide potential in the field of nano- and micro-fabrication. However, during self-assembling of colloid microspheres, various defects and mismatches can appear. In this work the size and quality of single-domains of closed-packed polystyrene (PS), grown up on thin Au layers modified by hydrophilic or hydrophobic functional groups via diazonium chemistry was studied. The effects of the surface modification on the quality and single-domain size of polystyrene (PS) microspheres array were investigated and discussed. Modified surfaces were characterized using the AFM and wettability tests. PS colloidal suspension was deposited using the drop evaporation method. Resulted PS microspheres array was characterized using the SEM, AFM and confocal microscopy technique.

  18. A new experimental method for determining liquid density and surface tension

    Science.gov (United States)

    Chou, Kjo-Chih; Hu, Jian-Hong

    1991-02-01

    A summary concerning the measurement of liquid density relying on the Archimedes principle has been presented, based on which a new effective method with a specially designed bob for determining liquid density has been suggested. The application of this method to ethyl alcohol solution and liquid glycerol, as well as a theoretical error analysis, shows that this new method is significant, because not only can it simplify the procedure of measurement but it can also offer more precise results. Besides, this method can further provide surface tension or contact angle simultaneously. It is expected that this new method will find its application in hightemperature melts.

  19. Near-surface bulk densities of asteroids derived from dual-polarization radar observations

    Science.gov (United States)

    Virkki, A.; Taylor, P. A.; Zambrano-Marin, L. F.; Howell, E. S.; Nolan, M. C.; Lejoly, C.; Rivera-Valentin, E. G.; Aponte, B. A.

    2017-09-01

    We present a new method to constrain the near-surface bulk density and surface roughness of regolith on asteroid surfaces using planetary radar measurements. The number of radar observations has increased rapidly during the last five years, allowing us to compare and contrast the radar scattering properties of different small-body populations and compositional types. This provides us with new opportunities to investigate their near-surface physical properties such as the chemical composition, bulk density, porosity, or the structural roughness in the scale of centimeters to meters. Because the radar signal can penetrate into a planetary surface up to a few decimeters, radar can reveal information that is hidden from other ground-based methods, such as optical and infrared measurements. The near-surface structure of asteroids and comets in centimeter-to-meter scale is essential information for robotic and human space missions, impact threat mitigation, and understanding the history of these bodies as well as the formation of the whole Solar System.

  20. Novel method for the simultaneous estimation of density and surface tension of liquids

    International Nuclear Information System (INIS)

    Thirunavukkarasu, G.; Srinivasan, G.J.

    2003-01-01

    The conventional Hare's apparatus generally used for the determination of density of liquids has been modified by replacing its vertical arms (glass tubes) with capillary tubes of 30 cm length and 0.072 cm diameter. When the columns of liquids are drawn through the capillary tubes with reduced pressure at the top of the liquid columns and kept at equilibrium with the atmospheric pressure acting on the liquid surface outside the capillary tubes, the downward pressure due to gravity of the liquid columns has to be coupled with the pressure arising due to the effect of surface tension of the liquids. A fresh expression for the density and surface tension of liquids has been arrived at while equating the pressure balancing system for the two individual liquid columns of the modified Hare's apparatus. The experimental results showed that the proposed method is precise and accurate in the simultaneous estimation of density and surface tension of liquids, with an error of less than 5%

  1. Surface tension and orthobaric densities for vibrating square well dumbbells. I.

    Science.gov (United States)

    Chapela, Gustavo A; Alejandre, José

    2010-03-14

    Surface tensions and liquid-vapor orthobaric densities are calculated for a wide variety of vibrating square well dumbbells using discontinuous molecular dynamics simulations. The size of the vibration well, the elongation or bond distance of the two particles of the dumbbell, the asymmetry in size (and interaction range) of the two particles, and the depth of the interaction well are the variables whose effects are systematically evaluated in this work. Extensive molecular dynamics simulations were carried out and the orthobaric liquid-vapor densities are compared with those obtained previously by other authors using different methods of simulation for rigid and vibrating square well dumbbells. Surface tension values are reported for the first time for homonuclear and heteronuclear vibrating square well dumbbells as well as for all the simulated series. The molecular dynamics results of tangent homonuclear dumbbells are compared with those from Monte Carlo simulations also obtained in this work, as a way of checking the order of magnitude of the molecular dynamics results. The size of the vibration well is shown to have a small influence on the resulting properties. Decreasing elongation and the size of the second particle increase critical temperatures, liquid densities, and surface tensions. Moderate increases in the depth of the interaction well have the same effect. For larger asymmetries of the depth of the interaction well on the dumbbell particles, a strong association phenomenon is observed and the main effects are a maximum on the critical temperature for increasing well depth and a decrease in the surface tension.

  2. Point defect dynamics in sodium aluminum hydrides - a combined quasielastic neutron scattering and density functional theory study

    DEFF Research Database (Denmark)

    Shi, Qing; Voss, Johannes; Jacobsen, H.S.

    2007-01-01

    we study hydrogen dynamics in undoped and TiCl3-doped samples of NaAlH4 and Na3AlH6 using a combination of density functional theory calculations and quasielastic neutron scattering. Hydrogen dynamics is found to be limited and mediated by hydrogen vacancies in both alanate phases, requiring...

  3. Using a Combination of FEM and Perturbation Method in Frequency Split Calculation of a Nearly Axisymmetric Shell with Middle Surface Shape Defect

    Directory of Open Access Journals (Sweden)

    D. S. Vakhlyarskiy

    2016-01-01

    Full Text Available This paper proposes a method to calculate the splitting of natural frequency of the shell of hemispherical resonator gyro. (HRG. The paper considers splitting that arises from the small defect of the middle surface, which makes the resonator different from the rotary shell. The presented method is a combination of the perturbation method and the finite element method. The method allows us to find the frequency splitting caused by defects in shape, arbitrary distributed in the circumferential direction. This is achieved by calculating the perturbations of multiple natural frequencies of the second and higher orders. The proposed method allows us to calculate the splitting of multiple frequencies for the shell with the meridian of arbitrary shape.A developed finite element is an annular element of the shell and has two nodes. Projections of movements are used on the axis of the global cylindrical system of coordinates, as the unknown. To approximate the movements are used polynomials of the second degree. Within the finite element the geometric characteristics are arranged in a series according to the small parameter of perturbations of the middle surface geometry.Movements on the final element are arranged in series according to the small parameter, and in a series according to circumferential angle. With computer used to implement the method, three-dimensional arrays are used to store the perturbed quantities. This allows the use of regular expressions for the mass and stiffness matrices, when building the finite element, instead of analytic dependencies for each perturbation of these matrices of the required order with desirable mathematical operations redefined in accordance with the perturbation method.As a test task, is calculated frequency splitting of non-circular cylindrical resonator with Navier boundary conditions. The discrepancy between the results and semi-analytic solution to this problem is less than 1%. For a cylindrical shell is

  4. Surface defects in PMD-EDM of titanium alloy, Ti-6246

    International Nuclear Information System (INIS)

    Sharif, S.; Rival; Noordin, M.Y.

    2007-01-01

    Titanium alloys which are categorized as lightweight materials, poses greater strength and toughness are usually known to create major challenges during machining. Electrical discharge machining (EDM) which is very prominent amongst the non-conventional machining methods is expected to be used quite extensively in machining titanium alloys. EDM process is known to cause surface damaged layers which consists of three types of surfaces; spattered, recast and heat affected zone. This project was undertaken to study the machining performance of EDM and powder mixed dielectric-electrical discharge machining (PMD E DM) in machining Ti-6246 with respect to the surface integrity of machined surface by using copper tungsten (CuW) electrode. The machining parameters considered are voltage (V), current (I), pulse on time(T on ), interval time (T off ) and concentration of the SiC powder (C) in dielectric fluid. The respected responses investigated include surface alteration and overcut. It was found that PMD-EDM process produced less damaging effect on the surface layer of the machined surface and widened the overcut. (author)

  5. Simultaneous measurements of work function and H‒ density including caesiation of a converter surface

    Science.gov (United States)

    Cristofaro, S.; Friedl, R.; Fantz, U.

    2017-08-01

    Negative hydrogen ion sources rely on the surface conversion of neutral atomic hydrogen and positive hydrogen ions to H-. The efficiency of this process depends on the actual work function of the converter surface. By introducing caesium into the source the work function decreases, enhancing the negative ion yield. In order to study the impact of the work function on the H- surface production at similar conditions to the ones in ion sources for fusion devices like ITER and DEMO, fundamental investigations are performed in a flexible laboratory experiment. The work function of the converter surface can be absolutely measured by photoelectric effect, while a newly installed cavity ring-down spectroscopy system (CRDS) measures the H- density. The CRDS is firstly tested and characterized by investigations on H- volume production. Caesiation of a stainless steel sample is then performed in vacuum and the plasma effect on the Cs layer is investigated also for long plasma-on times. A minimum work function of (1.9±0.1) eV is reached after some minutes of plasma treatment, resulting in a reduction by a value of 0.8 eV compared to vacuum measurements. The H- density above the surface is (2.1±0.5)×1015 m-3. With further plasma exposure of the caesiated surface, the work function increases up to 3.75 eV, due to the impinging plasma particles which gradually remove the Cs layer. As a result, the H- density decreases by a factor of at least 2.

  6. Molecular simulation insights on the in vacuo adsorption of amino acids on graphene oxide surfaces with varying surface oxygen densities

    Energy Technology Data Exchange (ETDEWEB)

    Rahmani, Farzin; Nouranian, Sasan, E-mail: sasan@olemiss.edu; Mahdavi, Mina [University of Mississippi, Department of Chemical Engineering (United States); Al-Ostaz, Ahmed [University of Mississippi, Department of Civil Engineering (United States)

    2016-11-15

    In this fundamental study, a series of molecular dynamics simulations were performed in vacuo to investigate the energetics and select geometries of 20 standard amino acids (AAs) on pristine graphene (PG) and graphene oxide (GO) surfaces as a function of graphene surface oxygen density. These interactions are of key interest to graphene/biomolecular systems. Our results indicate that aromatic AAs exhibit the strongest total interactions with the PG surfaces due to π-π stacking. Tryptophan (Trp) has the highest aromaticity due to its indole side chain and, hence, has the strongest interaction among all AAs (−16.66 kcal/mol). Aliphatic, polar, and charged AAs show various levels of affinity to the PG sheets depending on the strength of their side chain hydrophobic interactions. For example, arginine (Arg) with its guanidinium side chain exhibits the strongest interaction with the PG sheets (−13.81 kcal/mol) following aromatic AAs. Also, glycine (Gly; a polar AA) has the weakest interaction with the PG sheets (−7.29 kcal/mol). When oxygen-containing functional groups are added to the graphene sheets, the π-π stacking in aromatic AAs becomes disrupted and perfect parallelism of the aromatic rings is lost. Moreover, hydrogen bonding and/or electrostatic interactions become more pronounced. Charged AAs exhibit the strongest interactions with the GO surfaces. In general, the AA-GO interactions increase with increasing surface oxygen density, and the effect is more pronounced at higher O/C ratios. This study provides a quantitative measure of AA-graphene interactions for the design and tuning of biomolecular systems suitable for biosensing, drug delivery, and gene delivery applications.

  7. Extracting dielectric fixed charge density on highly doped crystalline-silicon surfaces using photoconductance measurements

    Science.gov (United States)

    To, A.; Hoex, B.

    2017-11-01

    A novel method for the extraction of fixed interface charge, Qf, and the surface recombination parameters, Sn0 and Sp0, from the injection-level dependent effective minority carrier lifetime measurements is presented. Unlike conventional capacitance-voltage measurements, this technique can be applied to highly doped surfaces provided the surface carrier concentration transitions into strong depletion or inversion with increased carrier injection. By simulating the injection level dependent Auger-corrected inverse lifetime curve of symmetrically passivated and diffused samples after sequential annealing and corona charging, it was revealed that Qf, Sn0, and Sp0 have unique signatures. Therefore, these important electronic parameters, in some instances, can independently be resolved. Furthermore, it was shown that this non-linear lifetime behaviour is exhibited on both p-type and n-type diffused inverted surfaces, by demonstrating the approach with phosphorous diffused n+pn+ structures and boron diffused p+np+ structures passivated with aluminium oxide (AlOx) and silicon nitride, respectively (SiNx). The results show that the approximation of a mid-gap Shockley-Read-Hall defect level with equal capture cross sections is able to, in the samples studied in this work, reproduce the observed injection level dependent lifetime behaviour.

  8. A Small Angle Neutron Scattering Study of Cylindrical nanoparticle with Controlled Surface Charge Density

    International Nuclear Information System (INIS)

    Kim, Tae-Hwan; Choi, Sung-Min; Kline, Steven R.

    2007-01-01

    Surfactant molecules in aqueous solution self assemble into various micellar structures such as sphere, rod, vesicle, and lamellar, above critical micelle concentration (CMC). Self-assembled surfactants systems, therefore, have been very popular as templates for preparing various nanostructured materials. Due to their dynamic nature, however, micellar structures are very susceptible to solution conditions such as temperature, concentration, pH and pressure, limiting their applications. In this study, we have developed rigid rod-like nanoparticles with controlled surface charge density by the free radical polymerization of cationic surfactants with polymerizable counterions, cetyltrimethylammonium 4- vinylbenzoate (CTVB), with varying concentration of sodium styrenesulfonate (NaSS). The structure and surface charge density of the nanoparticles were characterized by small angle neutron scattering (SANS) and zeta potential measurements

  9. Morphological features of the copper surface layer under sliding with high density electric current

    Energy Technology Data Exchange (ETDEWEB)

    Fadin, V. V., E-mail: fvv@ispms.ru [Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055 (Russian Federation); Aleutdinova, M. I., E-mail: aleut@ispms.ru [Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055 (Russian Federation); Seversk Technological Institute, Branch of State Autonomous Educational Institution of Higher Professional Education “National Research Nuclear University “MEPhI”, Seversk, 636036 (Russian Federation); Rubtsov, V. Ye., E-mail: rvy@ispms.ru [Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055 (Russian Federation); National Research Tomsk Polytechnic University, Tomsk, 634050 (Russian Federation); Aleutdinova, V. A., E-mail: valery-aleut@yandex.ru [National Research St. Petersburg State Polytechnical University, St. Petersburg, 195251 (Russian Federation)

    2015-10-27

    Conductivity and wear intensity of copper under the influence of dry friction and electric current with contact density higher 100 A/cm{sup 2} are presented. It is shown that an increase in hardness and heat outflow from a friction zone leads to the reduction of wear intensity and current contact density increase corresponding to the beginning of catastrophic wear. Structural changes, such as the formation of FeO oxide and α-Fe particles in the copper surface layer, have also been found. It is observed that a worn surface is deformed according to a viscous liquid mechanism. Such singularity is explained in terms of appearance of high-excited atomic states in deforming micro-volumes near contact spots that lead to easy stress relaxation by local plastic shears in the vicinity of stress concentrators. In common this effect allows to achieve high wear resistance.

  10. Imaging of surfaces and defects of crystals. Progress report, August 1, 1983-July 31, 1984

    International Nuclear Information System (INIS)

    Cowley, J.M.

    1984-01-01

    The current year has been one of major advances in our progress towards the development of techniques for the study of surfaces with high spatial resolution. The medium-energy (1-15keV) REMEDIE system (for Reflection Electron Microscopy and Electron Diffraction at Intermediate Energies) has been rebuilt to the stage of showing better than 100A in the transmission mode in good vacuum and has been applied to the study of some surface reconstructions on silicon. These instruments include a 300 keV TEM-STEM analytical electron microscopy from Philips, to be converted for operation under ultra-high vacuum conditions by GATAN Inc. In this a resolution of better than 2.3A and various microanalytical techniques will be applied to surface studies. Also an ultra-high vacuum dedicated STEM instrument is being obtained and this will be modified for the combined application of high resolution STEM imaging, microdiffraction and microanalysis and the surface research techniques of AES, SAM, LEED, UPS and so on. Further observations on the interactions of small metal particles with ceramics have revealed a situation which has profound implications for electron-optical studies and for some possible technical applications of ceramic systems. It has been shown that the surface of MgO is modified by the presence of small amounts of various metals in such a way that it becomes highly sensitive to electron irradiation, undergoing vigorous reconstructions of the surface morphology and in some cases, becoming amorphous

  11. Density-waves instability and a skyrmion lattice on the surface of strong topological insulators

    Science.gov (United States)

    Baum, Yuval; Stern, Ady

    2012-11-01

    In this work we analyze the instability conditions for spin-density-wave (SDW) formation on the surface of strong topological insulators. We find that for a certain range of Fermi energies and strength of interactions the SDW state is favored compared to the unmagnetized and the uniform-magnetization states. We also find that the SDWs are of spiral nature and, for a certain range of parameters, a Skyrmion lattice may form on the surface. We show that this phase may have a nontrivial Chern number even in the absence of an external magnetic field.

  12. Adhesion of oxide layer to metal-doped aluminum hydride surface: Density functional calculations

    Science.gov (United States)

    Takezawa, Tomoki; Itoi, Junichi; Kannan, Takashi

    2017-07-01

    The density functional theory (DFT) calculations were carried out to evaluate the adhesion energy of the oxide layer to the metal-doped surface of hydrogen storage material, aluminum hydride (alane, AlH3). The total energy calculations using slab model revealed that the surface doping of some metals to aluminum hydride weakens the adhesion strength of the oxide layer. The influence of titanium, iron, cobalt, and zirconium doping on adhesion strength were evaluated. Except for iron doping, the adhesion strength becomes weak by the doping.

  13. Modeling butadiene adsorption on oxidized graphene surface using density functional theory

    Science.gov (United States)

    Akimenko, Ju. Y.; Akimenko, S. S.; Gorbunov, V. A.

    2017-08-01

    In this paper, the process of chemisorption of cis-butadiene rubber on the surface of oxidized graphene was studied using the density functional theory. The polymer is interacting to a quinone group, an oxygen bridge, and an OH group which was differently located on the surface of the graphene sheet. Based on the calculated value of ΔG298, the possibility of spontaneous formation of the bond between butadiene rubber and these functional groups was estimated. The features of the temperature dependence of the change in free Gibbs energy for thermodynamically possible coupled systems are considered.

  14. Inversion of gravity and gravity gradiometry data for density contrast surfaces using Cauchy-type integrals

    DEFF Research Database (Denmark)

    Zhdanov, Michael; Cai, Hongzhu

    2014-01-01

    We introduce a new method of modeling and inversion of potential field data generated by a density contrast surface. Our method is based on 3D Cauchy-type integral representation of the potential fields. Traditionally, potential fields are calculated using volume integrals of the domains occupied...... by anomalous masses subdivided into prismatic cells. This discretization is computationally expensive, especially in a 3D case. The Cauchy-type integral technique makes it possible to represent the gravity field and its gradients as surface integrals. This is especially significant in the solution of problems...

  15. Surface-plasmon dispersion relation for the inhomogeneous charge-density medium

    International Nuclear Information System (INIS)

    Harsh, O.K.; Agarwal, B.K.

    1989-01-01

    The surface-plasmon dispersion relation is derived for the plane-bounded electron gas when there is an inhomogeneous charge-density distribution in the plasma. The hydrodynamical model is used. Both cphi and dcphi/dx are taken to be continuous at the surface of the slab, where cphi is the scalar potential. The dispersion relation is compared with the theoretical works of Stern and Ferrell and of Harsh and Agarwal. It is also compared with the observations of Kunz. A dispersion relation for the volume-plasmon oscillations is derived which resembles the well-known relation of Bohm and Pines

  16. Positron study of electron momentum density and Fermi surface in titanium and zirconium

    International Nuclear Information System (INIS)

    Suzuki, Ryoichi; Osawa, Makoto; Tanigawa, Shoichiro; Matsumoto, Makoto; Shiotani, Nobuhiro.

    1989-01-01

    The three dimensional electron-positron momentum densities have been obtained on Ti and Zr from measurements of two dimensional angular correlation of positron annihilation radiation followed by an image reconstruction technique based on direct Fourier transformation. Augmented-plane wave band structure calculations have been carried out and the results are compared with the experiments. Agreement between the experiment and the theory leads to a conclusion that both Ti and Zr have electron surface sheets which are centered at H and hole surface sheets which are running along the Γ-A axis. (author)

  17. CO2 adsorption on the copper surfaces: van der Waals density functional and TPD studies

    Science.gov (United States)

    Muttaqien, Fahdzi; Hamamoto, Yuji; Hamada, Ikutaro; Inagaki, Kouji; Shiozawa, Yuichiro; Mukai, Kozo; Koitaya, Takanori; Yoshimoto, Shinya; Yoshinobu, Jun; Morikawa, Yoshitada

    2017-09-01

    We investigated the adsorption of CO2 on the flat, stepped, and kinked copper surfaces from density functional theory calculations as well as the temperature programmed desorption and X-ray photoelectron spectroscopy. Several exchange-correlation functionals have been considered to characterize CO2 adsorption on the copper surfaces. We used the van der Waals density functionals (vdW-DFs), i.e., the original vdW-DF (vdW-DF1), optB86b-vdW, and rev-vdW-DF2, as well as the Perdew-Burke-Ernzerhof (PBE) with dispersion correction (PBE-D2). We have found that vdW-DF1 and rev-vdW-DF2 functionals slightly underestimate the adsorption energy, while PBE-D2 and optB86b-vdW functionals give better agreement with the experimental estimation for CO2 on Cu(111). The calculated CO2 adsorption energies on the flat, stepped, and kinked Cu surfaces are 20-27 kJ/mol, which are compatible with the general notion of physisorbed species on solid surfaces. Our results provide a useful insight into appropriate vdW functionals for further investigation of related CO2 activation on Cu surfaces such as methanol synthesis and higher alcohol production.

  18. Nanodrop on a smooth solid surface with hidden roughness. Density functional theory considerations

    Science.gov (United States)

    Berim, Gersh O.; Ruckenstein, Eli

    2015-04-01

    A nanodrop of a test fluid placed on a smooth surface of a solid material of nonuniform density which covers a rough solid surface (hidden roughness) is examined, on the basis of the density functional theory (DFT), in the presence of an external perturbative force parallel to the surface. The contact angles which the drop profile makes with the surface at the leading edges of the drop are determined as functions of drop size and perturbative external force. A critical sticking force, defined as the largest value of the perturbative force for which the drop remains at equilibrium, is determined and its dependence on the size of the drop is explained on the basis of the shape of the interaction potential generated by the solid in vicinity of the leading edges of the drop. For even larger values of the perturbative force no drop-like solution of the Euler-Lagrange equation of the DFT was found. The upper bound of the inclination angle of a surface containing a macroscopic drop is estimated on the basis of results obtained for nanodrops and some experimental results are interpreted. The main conclusion is that the hidden roughness has a similar effect on the drop features as the traditionally considered physical and chemical roughnesses.

  19. The role of the anionic and cationic pt sites in the adsorption site preference of water and ethanol on defected Pt4/Pt(111) substrates: A density functional theory investigation within the D3 van der waals corrections

    Science.gov (United States)

    Seminovski, Yohanna; Amaral, Rafael C.; Tereshchuk, Polina; Da Silva, Juarez L. F.

    2018-01-01

    Platinum (Pt) atoms in the bulk face-centered cubic structure have neutral charge because they are equivalent by symmetry, however, in clean Pt surfaces, the effective charge on Pt atoms can turn slightly negative (anionic) or positive (cationic) while increasing substantially in magnitude for defected (low-coordinated) Pt sites. The effective charge affect the adsorption properties of molecular species on Pt surfaces and it can compete in importance with the coupling of the substrate-molecule electronic states. Although several studies have been reported due to the importance of Pt for catalysis, our understanding of the role played by low-coordinated sites is still limited. Here, we employ density functional theory within the Perdew-Burke-Ernzerhof exchange-correlation functional and the D3 van der Waals (vdW) correction to investigate the role of the cationic and anionic Pt sites on the adsorption properties of ethanol and water on defected Pt4/Pt(111) substrates. Four substrates were carefully selected, namely, two two-dimensional (2D) Pt4 configurations (2D-strand and 2D-island) and two tri-dimensional (3D) Pt4 (3D-fcc and 3D-hcp), to understand the role of coordination, effective charge, and coupling of the electronic states in the adsorption properties. From the Bader charge analysis, we identified the cationic and anionic sites among the Pt atoms exposed to the vacuum region in the Pt4/Pt(111) substrates. We found that ethanol and water bind via the anionic O atoms to the low-coordinated defected Pt sites of the substrates, where the angle PtOH is nearly 100° for most configurations. In the 3D-fcc or 3D-hcp defected configurations, the lowest-coordinated Pt atoms are anionic, hence, those Pt sites are not preferable for the adsorption of O atoms. The charge transfer from water and ethanol to the Pt substrates has similar magnitude for all cases, which implies similar Coulomb contribution to the adsorption energy. Moreover, we found a correlation of the

  20. Application of response surface methodology to optimize uranium biological leaching at high pulp density

    International Nuclear Information System (INIS)

    Fatemi, Faezeh; Arabieh, Masoud; Jahani, Samaneh

    2016-01-01

    The aim of the present study was to carry out uranium bioleaching via optimization of the leaching process using response surface methodology. For this purpose, the native Acidithiobacillus sp. was adapted to different pulp densities following optimization process carried out at a high pulp density. Response surface methodology based on Box-Behnken design was used to optimize the uranium bioleaching. The effects of six key parameters on the bioleaching efficiency were investigated. The process was modeled with mathematical equation, including not only first and second order terms, but also with probable interaction effects between each pair of factors.The results showed that the extraction efficiency of uranium dropped from 100% at pulp densities of 2.5, 5, 7.5 and 10% to 68% at 12.5% of pulp density. Using RSM, the optimum conditions for uranium bioleaching (12.5% (w/v)) were identified as pH = 1.96, temperature = 30.90 C, stirring speed = 158 rpm, 15.7% inoculum, FeSO 4 . 7H 2 O concentration at 13.83 g/L and (NH 4 ) 2 SO 4 concentration at 3.22 g/L which achieved 83% of uranium extraction efficiency. The results of uranium bioleaching experiment using optimized parameter showed 81% uranium extraction during 15 d. The obtained results reveal that using RSM is reliable and appropriate for optimization of parameters involved in the uranium bioleaching process.

  1. Application of response surface methodology to optimize uranium biological leaching at high pulp density

    Energy Technology Data Exchange (ETDEWEB)

    Fatemi, Faezeh; Arabieh, Masoud; Jahani, Samaneh [NSTRI, Tehran (Iran, Islamic Republic of). Nuclear Fuel Cycle Research School

    2016-08-01

    The aim of the present study was to carry out uranium bioleaching via optimization of the leaching process using response surface methodology. For this purpose, the native Acidithiobacillus sp. was adapted to different pulp densities following optimization process carried out at a high pulp density. Response surface methodology based on Box-Behnken design was used to optimize the uranium bioleaching. The effects of six key parameters on the bioleaching efficiency were investigated. The process was modeled with mathematical equation, including not only first and second order terms, but also with probable interaction effects between each pair of factors.The results showed that the extraction efficiency of uranium dropped from 100% at pulp densities of 2.5, 5, 7.5 and 10% to 68% at 12.5% of pulp density. Using RSM, the optimum conditions for uranium bioleaching (12.5% (w/v)) were identified as pH = 1.96, temperature = 30.90 C, stirring speed = 158 rpm, 15.7% inoculum, FeSO{sub 4} . 7H{sub 2}O concentration at 13.83 g/L and (NH{sub 4}){sub 2}SO{sub 4} concentration at 3.22 g/L which achieved 83% of uranium extraction efficiency. The results of uranium bioleaching experiment using optimized parameter showed 81% uranium extraction during 15 d. The obtained results reveal that using RSM is reliable and appropriate for optimization of parameters involved in the uranium bioleaching process.

  2. Radial Surface Density Profiles of Gas and Dust in the Debris Disk around 49 Ceti

    Energy Technology Data Exchange (ETDEWEB)

    Hughes, A. Meredith; Lieman-Sifry, Jesse; Flaherty, Kevin M.; Daley, Cail M. [Department of Astronomy, Van Vleck Observatory, Wesleyan University, 96 Foss Hill Drive, Middletown, CT 06459 (United States); Roberge, Aki [Exoplanets and Stellar Astrophysics Laboratory, NASA Goddard Space Flight Center, Code 667, Greenbelt, MD 20771 (United States); Kóspál, Ágnes; Moór, Attila; Ábrahám, Peter [Konkoly Observatory, Research Centre for Astronomy and Earth Sciences, Hungarian Academy of Sciences, P.O. Box 67, 1525 Budapest (Hungary); Kamp, Inga [Kapteyn Astronomical Institute, University of Groningen, Postbus 800, 9700 AV Groningen (Netherlands); Wilner, David J.; Andrews, Sean M. [Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, MS-51, Cambridge, MA 02138 (United States); Kastner, Joel H., E-mail: amhughes@astro.wesleyan.edu [Rochester Institute of Technology, 54 Lomb Memorial Drive, Rochester, NY 14623 (United States)

    2017-04-20

    We present ∼0.″4 resolution images of CO(3–2) and associated continuum emission from the gas-bearing debris disk around the nearby A star 49 Ceti, observed with the Atacama Large Millimeter/Submillimeter Array (ALMA). We analyze the ALMA visibilities in tandem with the broadband spectral energy distribution to measure the radial surface density profiles of dust and gas emission from the system. The dust surface density decreases with radius between ∼100 and 310 au, with a marginally significant enhancement of surface density at a radius of ∼110 au. The SED requires an inner disk of small grains in addition to the outer disk of larger grains resolved by ALMA. The gas disk exhibits a surface density profile that increases with radius, contrary to most previous spatially resolved observations of circumstellar gas disks. While ∼80% of the CO flux is well described by an axisymmetric power-law disk in Keplerian rotation about the central star, residuals at ∼20% of the peak flux exhibit a departure from axisymmetry suggestive of spiral arms or a warp in the gas disk. The radial extent of the gas disk (∼220 au) is smaller than that of the dust disk (∼300 au), consistent with recent observations of other gas-bearing debris disks. While there are so far only three broad debris disks with well characterized radial dust profiles at millimeter wavelengths, 49 Ceti’s disk shows a markedly different structure from two radially resolved gas-poor debris disks, implying that the physical processes generating and sculpting the gas and dust are fundamentally different.

  3. Flame Surface Density Measurements and Curvature Statistics for Turbulent Premixed Bunsen Flames

    OpenAIRE

    Capil, Tyler George

    2017-01-01

    In this work, turbulent premixed combustion was analyzed through CH (methylidyne) planar laser induced fluorescence (PLIF). Flame topography measurements in terms of flame surface density and curvature were calculated based on the flame front detected by the CH PLIF signal. The goal of this work was to investigate turbulent flames with extremely high turbulence intensity using a recently developed HiPilot burner (a Bunsen-type burner). The studies were first conducted on a series of piloted j...

  4. Improving energy conversion efficiency for triboelectric nanogenerator with capacitor structure by maximizing surface charge density.

    Science.gov (United States)

    He, Xianming; Guo, Hengyu; Yue, Xule; Gao, Jun; Xi, Yi; Hu, Chenguo

    2015-02-07

    Nanogenerators with capacitor structures based on piezoelectricity, pyroelectricity, triboelectricity and electrostatic induction have been extensively investigated. Although the electron flow on electrodes is well understood, the maximum efficiency-dependent structure design is not clearly known. In this paper, a clear understanding of triboelectric generators with capacitor structures is presented by the investigation of polydimethylsiloxane-based composite film nanogenerators, indicating that the generator, in fact, acts as both an energy storage and output device. Maximum energy storage and output depend on the maximum charge density on the dielectric polymer surface, which is determined by the capacitance of the device. The effective thickness of polydimethylsiloxane can be greatly reduced by mixing a suitable amount of conductive nanoparticles into the polymer, through which the charge density on the polymer surface can be greatly increased. This finding can be applied to all the triboelectric nanogenerators with capacitor structures, and it provides an important guide to the structural design for nanogenerators. It is demonstrated that graphite particles with sizes of 20-40 nm and 3.0% mass mixed into the polydimethylsiloxane can reduce 34.68% of the effective thickness of the dielectric film and increase the surface charges by 111.27% on the dielectric film. The output power density of the triboelectric nanogenerator with the composite polydimethylsiloxane film is 3.7 W m(-2), which is 2.6 times as much as that of the pure polydimethylsiloxane film.

  5. Advances in electric field and atomic surface derived properties from experimental electron densities.

    Science.gov (United States)

    Bouhmaida, Nouzha; Ghermani, Nour Eddine

    2008-07-14

    The present study is devoted to a general use of the Gauss law. This is applied to the atomic surfaces derived from the topological analysis of the electron density. The method proposed here is entirely numerical, robust and does not necessitate any specific parametrization of the atomic surfaces. We focus on two fundamental properties: the atomic charges and the electrostatic forces acting on atoms in molecules. Application is made on experimental electron densities modelized by the Hansen-Coppens model from which the electric field is derived for a heterogenic set of compounds: water molecule, NO(3) anion, bis-triazine molecule and MgO cluster. Charges and electrostatic forces are estimated by the atomic surface flux of the electric field and the Maxwell stress tensor, respectively. The charges obtained from the present method are in good agreement with those issued from the conventional volume integration. Both Feynman and Ehrenfest forces as well as the electrostatic potential at the nuclei (EPN) are here estimated from the experimental electron densities. The values found for the molecular compounds are presented and discussed in the scope of the mechanics of atomic interactions.

  6. A surface structural model for ferrihydrite I: Sites related to primary charge, molar mass, and mass density

    NARCIS (Netherlands)

    Hiemstra, T.; Riemsdijk, van W.H.

    2009-01-01

    A multisite surface complexation (MUSIC) model for ferrihydrite (Fh) has been developed. The surface structure and composition of Fh nanoparticles are described in relation to ion binding and surface charge development. The site densities of the various reactive surface groups, the molar mass, the

  7. Optically abrupt localized surface plasmon resonances in si nanowires by mitigation of carrier density gradients.

    Science.gov (United States)

    Chou, Li-Wei; Boyuk, Dmitriy S; Filler, Michael A

    2015-02-24

    Spatial control of carrier density is critical for engineering and exploring the interactions of localized surface plasmon resonances (LSPRs) in nanoscale semiconductors. Here, we couple in situ infrared spectral response measurements and discrete dipole approximation (DDA) calculations to show the impact of axially graded carrier density profiles on the optical properties of mid-infrared LSPRs supported by Si nanowires synthesized by the vapor-liquid-solid technique. The region immediately adjacent to each intentionally encoded resonator (i.e., doped segment) can exhibit residual carrier densities as high as 10(20) cm(-3), which strongly modifies both near- and far-field behavior. Lowering substrate temperature during the spacer segment growth reduces this residual carrier density and results in a spectral response that is indistinguishable from nanowires with ideal, atomically abrupt carrier density profiles. Our experiments have important implications for the control of near-field plasmonic phenomena in semiconductor nanowires, and demonstrate methods for determining and controlling axial dopant profile in these systems.

  8. The role of surface and deep-level defects on the emission of tin oxide quantum dots

    International Nuclear Information System (INIS)

    Kumar, Vinod; Kumar, Vijay; Som, S; Ntwaeaborwa, O M; Swart, H C; Neethling, J H; Lee, Mike

    2014-01-01

    This paper reports on the role of surface and deep-level defects on the blue emission of tin oxide quantum dots (SnO 2 QDs) synthesized by the solution-combustion method at different combustion temperatures. X-ray diffraction studies showed the formation of a single rutile SnO 2 phase with a tetragonal lattice structure. High resolution transmission electron microscopy studies revealed an increase in the average dot size from 2.2 to 3.6 nm with an increase of the combustion temperature from 350 to 550 °C. A decrease in the band gap value from 3.37 to 2.76 eV was observed with the increase in dot size due to the quantum confinement effect. The photoluminescence emission was measured for excitation at 325 nm and it showed a broad blue emission band for all the combustion temperatures studied. This was due to the creation of various oxygen and tin vacancies/defects as confirmed by x-ray photoelectron spectroscopy data. The origin of the blue emission in the SnO 2 QDs is discussed with the help of an energy band diagram. (paper)

  9. Density, Viscosity and Surface Tension of Binary Mixtures of 1-Butyl-1-Methylpyrrolidinium Tricyanomethanide with Benzothiophene.

    Science.gov (United States)

    Domańska, Urszula; Królikowska, Marta; Walczak, Klaudia

    2014-01-01

    The effects of temperature and composition on the density and viscosity of pure benzothiophene and ionic liquid (IL), and those of the binary mixtures containing the IL 1-butyl-1-methylpyrrolidynium tricyanomethanide ([BMPYR][TCM] + benzothiophene), are reported at six temperatures (308.15, 318.15, 328.15, 338.15, 348.15 and 358.15) K and ambient pressure. The temperature dependences of the density and viscosity were represented by an empirical second-order polynomial and by the Vogel-Fucher-Tammann equation, respectively. The density and viscosity variations with compositions were described by polynomials. Excess molar volumes and viscosity deviations were calculated and correlated by Redlich-Kister polynomial expansions. The surface tensions of benzothiophene, pure IL and binary mixtures of ([BMPYR][TCM] + benzothiophene) were measured at atmospheric pressure at four temperatures (308.15, 318.15, 328.15 and 338.15) K. The surface tension deviations were calculated and correlated by a Redlich-Kister polynomial expansion. The temperature dependence of the interfacial tension was used to evaluate the surface entropy, the surface enthalpy, the critical temperature, the surface energy and the parachor for pure IL. These measurements have been provided to complete information of the influence of temperature and composition on physicochemical properties for the selected IL, which was chosen as a possible new entrainer in the separation of sulfur compounds from fuels. A qualitative analysis on these quantities in terms of molecular interactions is reported. The obtained results indicate that IL interactions with benzothiophene are strongly dependent on packing effects and hydrogen bonding of this IL with the polar solvent.

  10. Statistical characterization of surface defects created by Ar ion bombardment of crystalline silicon

    International Nuclear Information System (INIS)

    Ghazisaeidi, M.; Freund, J. B.; Johnson, H. T.

    2008-01-01

    Ion bombardment of crystalline silicon targets induces pattern formation by the creation of mobile surface species that participate in forming nanometer-scale structures. The formation of these mobile species on a Si(001) surface, caused by sub-keV argon ion bombardment, is investigated through molecular dynamics simulation of Stillinger-Weber [Phys. Rev. B 31, 5262 (1985)] silicon. Specific criteria for identifying and classifying these mobile atoms based on their energy and coordination number are developed. The mobile species are categorized based on these criteria and their average concentrations are calculated

  11. Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra.

    Science.gov (United States)

    Hine, N D M; Haynes, P D; Mostofi, A A; Payne, M C

    2010-09-21

    We present calculations of formation energies of defects in an ionic solid (Al(2)O(3)) extrapolated to the dilute limit, corresponding to a simulation cell of infinite size. The large-scale calculations required for this extrapolation are enabled by developments in the approach to parallel sparse matrix algebra operations, which are central to linear-scaling density-functional theory calculations. The computational cost of manipulating sparse matrices, whose sizes are determined by the large number of basis functions present, is greatly improved with this new approach. We present details of the sparse algebra scheme implemented in the ONETEP code using hierarchical sparsity patterns, and demonstrate its use in calculations on a wide range of systems, involving thousands of atoms on hundreds to thousands of parallel processes.

  12. Antisite-defect-induced surface segregation in ordered NiPt alloy

    DEFF Research Database (Denmark)

    Pourovskii, L.V.; Ruban, Andrei; Abrikosov, I.A.

    2003-01-01

    alloys corresponds to the (111) truncation of the bulk L1(0) ordered structure. However, the (111) surface of the nickel deficient Ni49Pt51 alloy is strongly enriched by Pt and should exhibit the pattern of the 2x2 structure. Such a drastic change in the segregation behavior is due to the presence...

  13. Kinetic Control of Histidine-Tagged Protein Surface Density on Supported Lipid Bilayers

    Energy Technology Data Exchange (ETDEWEB)

    Nye, Jeffrey A. [Univ. of California, Berkeley, CA (United States); Groves, Jay T. [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

    2008-02-28

    Nickel-chelating lipids are general tools for anchoring polyhistidine-tagged proteins to supported lipid bilayers (SLBs), but controversy exists over the stability of the protein-lipid attachment. In this study, we show that chelator lipids are suitable anchors for building stable, biologically active surfaces but that a simple Langmuirian model is insufficient to describe their behavior. Desorption kinetics from chelator lipids are governed by the valency of surface binding: monovalently bound proteins desorb within minutes (t1/2 ≈ 6 min), whereas polyvalently bound species remain bound for hours (t1/2 ≈ 12 h). Evolution between surface states is slow, so equilibrium is unlikely to be reached on experimental timescales. However, by tuning incubation conditions, the populations of each species can be kinetically controlled, providing a wide range of protein densities on SLBs with a single concentration of chelator lipid. In conclusion, we propose guidelines for the assembly of SLB surfaces functionalized with specific protein densities and demonstrate their utility in the formation of hybrid immunological synapses.

  14. Ab initio density functional theory study of non-polar (101¯0), (112¯0) and semipolar (202¯1) GaN surfaces

    International Nuclear Information System (INIS)

    Mutombo, P.; Romanyuk, O.

    2014-01-01

    The atomic structures of non-polar GaN(101 ¯ 0), (112 ¯ 0) and semipolar GaN(202 ¯ 1), (202 ¯ 1 ¯ ) surfaces were studied using ab initio calculations within density functional theory. The bulk-like truncated (1 × 1) structure with buckled Ga-N or Ga-Ga dimers was found stable on the non-polar GaN(101 ¯ 0) surface in agreement with previous works. Ga-N heterodimers were found energetically stable on the GaN(112 ¯ 0)-(1 × 1) surface. The formation of vacancies and substitution site defects was found unfavorable for non-polar GaN surfaces. Semipolar GaN(202 ¯ 1)-(1 × 1) surface unit cells consist of non-polar (101 ¯ 0) and semipolar (101 ¯ 1) nano-facets. The (101 ¯ 1) nano-facets consist of two-fold coordinated atoms, which form N-N dimers within a (2 × 1) surface unit cell on a GaN(202 ¯ 1) surface. Dimers are not formed on the GaN(202 ¯ 1 ¯ ) surface. The stability of the surfaces with single (101 ¯ 0) or (101 ¯ 1) nano-facets was analyzed. A single non-polar (101 ¯ 0)-(1 × 1) nano-facet was found stable on the GaN(202 ¯ 1) surface, but unstable on the GaN(202 ¯ 1 ¯ ) surface. A single (101 ¯ 1) nano-facet was found unstable. Semipolar GaN surfaces with (202 ¯ 1) and (202 ¯ 1 ¯ ) polarity can be stabilized with a Ga overlayer at Ga-rich experimental conditions.

  15. Role of surface states and defects in the ultrafast nonlinear optical properties of CuS quantum dots

    Directory of Open Access Journals (Sweden)

    K. A. Ann Mary

    2014-07-01

    Full Text Available We report facile preparation of water dispersible CuS quantum dots (2–4 nm and nanoparticles (5–11 nm through a nontoxic, green, one-pot synthesis method. Optical and microstructural studies indicate the presence of surface states and defects (dislocations, stacking faults, and twins in the quantum dots. The smaller crystallite size and quantum dot formation have significant effects on the high energy excitonic and low energy plasmonic absorption bands. Effective two-photon absorption coefficients measured using 100 fs laser pulses employing open-aperture Z-scan in the plasmonic region of 800 nm reveal that CuS quantum dots are better ultrafast optical limiters compared to CuS nanoparticles.

  16. Interface Trap Density Reduction for Al2O3/GaN (0001) Interfaces by Oxidizing Surface Preparation prior to Atomic Layer Deposition.

    Science.gov (United States)

    Zhernokletov, Dmitry M; Negara, Muhammad A; Long, Rathnait D; Aloni, Shaul; Nordlund, Dennis; McIntyre, Paul C

    2015-06-17

    We correlate interfacial defect state densities with the chemical composition of the Al2O3/GaN interface in metal-oxide-semiconductor (MOS) structures using synchrotron photoelectron emission spectroscopy (PES), cathodoluminescence and high-temperature capacitance-voltage measurements. The influence of the wet chemical pretreatments involving (1) HCl+HF etching or (2) NH4OH(aq) exposure prior to atomic layer deposition (ALD) of Al2O3 were investigated on n-type GaN (0001) substrates. Prior to ALD, PES analysis of the NH4OH(aq) treated surface shows a greater Ga2O3 component compared to either HCl+HF treated or as-received surfaces. The lowest surface concentration of oxygen species is detected on the acid etched surface, whereas the NH4OH treated sample reveals the lowest carbon surface concentration. Both surface pretreatments improve electrical characteristics of MOS capacitors compared to untreated samples by reducing the Al2O3/GaN interface state density. The lowest interfacial trap density at energies in the upper band gap is detected for samples pretreated with NH4OH. These results are consistent with cathodoluminescence data indicating that the NH4OH treated samples show the strongest band edge emission compared to as-received and acid etched samples. PES results indicate that the combination of reduced carbon contamination while maintaining a Ga2O3 interfacial layer by NH4OH(aq) exposure prior to ALD results in fewer interface traps after Al2O3 deposition on the GaN substrate.

  17. Methyl Butanoate Adsorption on MoS2 Surface: A Density Functional Theory Investigation

    Directory of Open Access Journals (Sweden)

    Prabowo Wahyu Aji Eko

    2018-01-01

    Full Text Available Methyl butanoate is one of the compound which is obtained from triglyceride molecule. It has hydrocarbon components and hence may produce hydrocarbon through hydrodeoxygenation (HDO or decarbonylation (DCO processes. The first step to uncover the underlying mechanism of HDO or DCO is to find the active site of methyl butanoate adsorption over the catalyst. This study attempts to investigate the active site of methyl butanoate adsorption on MoS2 surface. Stable bonding configuration for methyl butanoate adsorption on MoS2 is investigated by using density functional theory (DFT. This investigation consists of geometry optimisation and adsorption energy calculations. The stable configuration of methyl butanoate adsorption on MoS2 surface is found to be on top of Mo atom in Mo-edge surface.

  18. A Surface Photovoltage Study of Surface Defects on Co-Doped TiO2 Thin Films Deposited by Spray Pyrolysis

    Directory of Open Access Journals (Sweden)

    Henry Wafula

    2016-07-01

    Full Text Available Surface photovoltage (SPV spectroscopy is a powerful tool for studying electronic defects on semiconductor surfaces, at interfaces, and in bulk for a wide range of materials. Undoped and Cobalt-doped TiO2 (CTO thin films were deposited on Crystalline Silicon (c-Si and Flourine doped Tin oxide (SnO2:F substrates by chemical spray pyrolysis at a substrate temperature of 400 °C. The concentration of the Co dopant in the films was determined by Rutherford backscattering spectrometry and ranged between 0 and 4.51 at %. The amplitude of the SPV signals increased proportionately with the amount of Co in the films, which was a result of the enhancement of the slow processes of charge separation and recombination. Photogenerated holes were trapped at the surface, slowing down the time response and relaxation of the samples. The surface states were effectively passivated by a thin In2S3 over-layer sprayed on top of the TiO2 and CTO films.

  19. The role of interfacial defects in enhancing the critical current density of YBa2Cu3O7-delta coatings

    Energy Technology Data Exchange (ETDEWEB)

    Foltyn, Stephen R [Los Alamos National Laboratory; Wang, Haiyan [Los Alamos National Laboratory; Civale, Leonardo [Los Alamos National Laboratory; Maiorov, Boris A [Los Alamos National Laboratory; Jia, Quanxi [Los Alamos National Laboratory

    2009-01-01

    The critical current density (J{sub c}) of YBa{sub 2}Cu{sub 3}0{sub 7-{delta}} (YBCO) films can approach 10 MA/cm{sup 2} at 77 K in self field , but only for very thin films. We have shown previously that strong thickness dependence results if J{sub c} is enhanced near the film-substrate interface. In the present work we investigate interfacial enhancement using laser-deposited YBCO films on NdGaO{sub 3} substrates, and find that we can adjust deposition conditions to switch the enhancement on and off. Interestingly, we find that the 'on' state is accompanied by interfacial misfit dislocations, establishing an unambiguous correlation between enhanced J{sub c} and dislocations at the film-substrate interface.

  20. Hydrogen atom addition to the surface of graphene nanoflakes: A density functional theory study

    International Nuclear Information System (INIS)

    Tachikawa, Hiroto

    2017-01-01

    Highlights: • The reaction pathway of the hydrogen addition to graphene surface was determined by the DFT method. • Binding energies of atomic hydrogen to graphene surface were determined. • Absorption spectrum of hydrogenated graphene was theoretically predicted. • Hyperfine coupling constant of hydrogenated graphene was theoretically predicted. - Abstract: Polycyclic aromatic hydrocarbons (PAHs) provide a 2-dimensional (2D) reaction surface in 3-dimensional (3D) interstellar space and have been utilized as a model of graphene surfaces. In the present study, the reaction of PAHs with atomic hydrogen was investigated by means of density functional theory (DFT) to systematically elucidate the binding nature of atomic hydrogen to graphene nanoflakes. PAHs with n = 4–37 were chosen, where n indicates the number of benzene rings. Activation energies of hydrogen addition to the graphene surface were calculated to be 5.2–7.0 kcal/mol at the CAM-B3LYP/6-311G(d,p) level, which is almost constant for all PAHs. The binding energies of hydrogen atom were slightly dependent on the size (n): 14.8–28.5 kcal/mol. The absorption spectra showed that a long tail is generated at the low-energy region after hydrogen addition to the graphene surface. The electronic states of hydrogenated graphenes were discussed on the basis of theoretical results.

  1. Hydrogen atom addition to the surface of graphene nanoflakes: A density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Tachikawa, Hiroto, E-mail: hiroto@eng.hokudai.ac.jp

    2017-02-28

    Highlights: • The reaction pathway of the hydrogen addition to graphene surface was determined by the DFT method. • Binding energies of atomic hydrogen to graphene surface were determined. • Absorption spectrum of hydrogenated graphene was theoretically predicted. • Hyperfine coupling constant of hydrogenated graphene was theoretically predicted. - Abstract: Polycyclic aromatic hydrocarbons (PAHs) provide a 2-dimensional (2D) reaction surface in 3-dimensional (3D) interstellar space and have been utilized as a model of graphene surfaces. In the present study, the reaction of PAHs with atomic hydrogen was investigated by means of density functional theory (DFT) to systematically elucidate the binding nature of atomic hydrogen to graphene nanoflakes. PAHs with n = 4–37 were chosen, where n indicates the number of benzene rings. Activation energies of hydrogen addition to the graphene surface were calculated to be 5.2–7.0 kcal/mol at the CAM-B3LYP/6-311G(d,p) level, which is almost constant for all PAHs. The binding energies of hydrogen atom were slightly dependent on the size (n): 14.8–28.5 kcal/mol. The absorption spectra showed that a long tail is generated at the low-energy region after hydrogen addition to the graphene surface. The electronic states of hydrogenated graphenes were discussed on the basis of theoretical results.

  2. Multiple charge density wave states at the surface of TbT e3

    Science.gov (United States)

    Fu, Ling; Kraft, Aaron M.; Sharma, Bishnu; Singh, Manoj; Walmsley, Philip; Fisher, Ian R.; Boyer, Michael C.

    2016-11-01

    We studied TbT e3 using scanning tunneling microscopy (STM) in the temperature range of 298-355 K. Our measurements detect a unidirectional charge density wave (CDW) state in the surface Te layer with a wave vector consistent with that of the bulk qCDW=0.30 ±0.01 c* . However, unlike previous STM measurements, and differing from measurements probing the bulk, we detect two perpendicular orientations for the unidirectional CDW with no directional preference for the in-plane crystal axes (a or c axis) and no noticeable difference in wave vector magnitude. In addition, we find regions in which the bidirectional CDW states coexist. We propose that observation of two unidirectional CDW states indicates a decoupling of the surface Te layer from the rare-earth block layer below, and that strain variations in the Te surface layer drive the local CDW direction to the specific unidirectional or, in rare occurrences, bidirectional CDW orders observed. This indicates that similar driving mechanisms for CDW formation in the bulk, where anisotropic lattice strain energy is important, are at play at the surface. Furthermore, the wave vectors for the bidirectional order we observe differ from those theoretically predicted for checkerboard order competing with stripe order in a Fermi-surface nesting scenario, suggesting that factors beyond Fermi-surface nesting drive CDW order in TbT e3 . Finally, our temperature-dependent measurements provide evidence for localized CDW formation above the bulk transition temperature TCDW.

  3. Density functional theory formulation for fluid adsorption on correlated random surfaces

    Science.gov (United States)

    Aslyamov, Timur; Khlyupin, Aleksey

    2017-10-01

    We provide novel random surface density functional theory (RSDFT) formulation in the case of geometric heterogeneous surfaces of solid media which is essential for the description of thermodynamic properties of confined fluids. The major difference of our theoretical approach from the existing ones is a stochastic model of solid surfaces which takes into account the correlation properties of geometry. The main building blocks are effective fluid-solid potentials developed in the work of Khlyupin and Aslyamov [J. Stat. Phys. 167, 1519 (2017)] and geometry-based modification of the Helmholtz free energy for Lennard-Jones fluids. The efficiency of RSDFT is demonstrated in the calculation of argon and nitrogen low temperature adsorption on real heterogeneous surfaces (BP280 carbon black). These results are in good agreement with experimental data published in the literature. Also several models of corrugated materials are developed in the framework of RSDFT. Numerical analysis demonstrates a strong influence of surface roughness characteristics on adsorption isotherms. Thus the developed formalism provides a connection between a rigorous description of the stochastic surface and confined fluid thermodynamics.

  4. Catalytic water dissociation by greigite Fe3S4 surfaces: density functional theory study

    Science.gov (United States)

    Roldan, A.; de Leeuw, N. H.

    2016-01-01

    The iron sulfide mineral greigite, Fe3S4, has shown promising capability as a hydrogenating catalyst, in particular in the reduction of carbon dioxide to produce small organic molecules under mild conditions. We employed density functional theory calculations to investigate the {001},{011} and {111} surfaces of this iron thiospinel material, as well as the production of hydrogen ad-atoms from the dissociation of water molecules on the surfaces. We systematically analysed the adsorption geometries and the electronic structure of both bare and hydroxylated surfaces. The sulfide surfaces presented a higher flexibility than the isomorphic oxide magnetite, Fe3O4, allowing perpendicular movement of the cations above or below the top atomic sulfur layer. We considered both molecular and dissociative water adsorption processes, and have shown that molecular adsorption is the predominant state on these surfaces from both a thermodynamic and kinetic point of view. We considered a second molecule of water which stabilizes the system mainly by H-bonds, although the dissociation process remains thermodynamically unfavourable. We noted, however, synergistic adsorption effects on the Fe3S4{001} owing to the presence of hydroxyl groups. We concluded that, in contrast to Fe3O4, molecular adsorption of water is clearly preferred on greigite surfaces. PMID:27274698

  5. ADSORPTION OF ASSOCIATING FLUIDS AT ACTIVE SURFACES: A DENSITY FUNCTIONAL THEORY

    Directory of Open Access Journals (Sweden)

    S.Tripathi

    2003-01-01

    Full Text Available We present a density functional theory (DFT to describe adsorption in systems where molecules of associating fluids can bond (or associate with discrete, localized functional groups attached to the surfaces, in addition to other fluid molecules. For such systems as water adsorbing on activated carbon, silica, clay minerals etc. this is a realistic model to account for surface heterogeneity rather than using a continuous smeared surface-fluid potential employed in most of the theoretical works on adsorption on heterogeneous surfaces. Association is modelled within the framework of first order thermodynamic perturbation theory (TPT1. The new theory accurately predicts the distribution of bonded and non-bonded species and adsorption behavior under various conditions of bulk pressure, surface-fluid and fluid-fluid association strengths. Competition between the surface-fluid and fluid-fluid association is analyzed for fluids with multiple association sites and its impact on adsorption is discussed. The theory, supported by simulations demonstrates that the extent and the nature of adsorption (e.g. monolayer vary with the number of association sites on the fluid molecules.

  6. Origin of synergistic effect over Ni-based bimetallic surfaces: A density functional theory study

    Science.gov (United States)

    Fan, Chen; Zhu, Yi-An; Xu, Yue; Zhou, Yan; Zhou, Xing-Gui; Chen, De

    2012-07-01

    Density functional theory calculations have been conducted to explore the physical origin of the synergistic effect over Ni-based surface alloys using methane dissociation as a probe reaction. Some late transition metal atoms (M = Cu, Ru, Rh, Pd, Ag, Pt, and Au) are substituted for surface Ni atoms to examine the variation in electronic structure and adsorption property of Ni(111). Two types of threefold hollow sites, namely, the Ni2M and Ni3 sites, are taken into account. The calculated results indicate that the variation in the CHx adsorption energy at the Ni2M and Ni3 sites is dominated by the ensemble and ligand effect, respectively, and the other factors such as surface and adsorbate distortion and electrostatic interaction affect the catalytic properties of the bimetallic surfaces to a smaller extent. Both the Brønsted-Evans-Polanyi relationship and the scaling correlation hold true on the Ni-based bimetallic surfaces. With the combination of these two linear energy relations, the corrected binding energy of atomic C is found to be a good descriptor for representing the catalytic activity of the alloyed surfaces. Considering the compromise between the catalytic activity and catalyst stability, we suggest that the Rh/Ni catalyst is a good candidate for methane dissociation.

  7. A study on density functional theory of the effect of pressure on the formation and migration enthalpies of intrinsic point defects in growing single crystal Si

    Science.gov (United States)

    Sueoka, Koji; Kamiyama, Eiji; Kariyazaki, Hiroaki

    2012-05-01

    In 1982, Voronkov presented a model describing point defect behavior during the growth of single crystal Si from a melt and derived an expression to predict if the crystal was vacancy- or self-interstitial-rich. Recently, Vanhellemont claimed that one should take into account the impact of compressive stress introduced by the thermal gradient at the melt/solid interface by considering the hydrostatic pressure dependence of the formation enthalpy of the intrinsic point defects. To evaluate the impact of thermal stress more correctly, the pressure dependence of both the formation enthalpy (Hf) and the migration enthalpy (Hm) of the intrinsic point defects should be taken into account. Furthermore, growing single crystal Si is not under hydrostatic pressure but almost free of external pressure (generally in Ar gas under reduced pressure). In the present paper, the dependence of Hf and Hm on the pressure P, or in other words, the pressure dependence of the formation energy (Ef) and the relaxation volume (vf), is quantified by density functional theory calculations. Although a large number of ab initio calculations of the properties of intrinsic point defects have been published during the last years, calculations for Si crystals under pressure are rather scarce. For vacancies V, the reported pressure dependences of HfV are inconsistent. In the present study, by using 216-atom supercells with a sufficient cut-off energy and mesh of k-points, the neutral I and V are found to have nearly constant formation energies EfI and EfV for pressures up to 1 GPa. For the relaxation volume, vfI is almost constant while vfV decreases linearly with increasing pressure P. In case of the hydrostatic pressure Ph, the calculated formation enthalpy HfI and migration enthalpy HmI at the [110] dumbbell site are given by HfI = 3.425 - 0.057 × Ph (eV) and HmI = 0.981 - 0.039 × Ph (eV), respectively, with Ph given in GPa. The calculated HfV and HmV dependencies on Ph given by HfV = 3.543 - 0

  8. Surface flux density distribution characteristics of bulk high-T c superconductor in external magnetic field

    International Nuclear Information System (INIS)

    Nishikawa, H.; Torii, S.; Yuasa, K.

    2005-01-01

    This paper describes the measured results of the two-dimensional flux density distribution of a YBCO bulk under applied AC magnetic fields with various frequency. Melt-processed oxide superconductors have been developed in order to obtain strong pinning forces. Various electric mechanical systems or magnetic levitation systems use those superconductors. The major problem is that cracks occur because the bulk superconductors are brittle. The bulk may break in magnetizing process after cracks make superconducting state instable. The trapped flux density and the permanent current characteristics of bulk superconductors have been analyzed, so as to examine the magnetizing processes or superconducting states of the bulk. In those studies, the two-dimensional surface flux density distributions of the bulk in static fields are discussed. On the other hand, the distributions in dynamic fields are little discussed. We attempted to examine the states of the bulk in the dynamic fields, and made a unique experimental device which has movable sensors synchronized with AC applied fields. As a result, the two-dimensional distributions in the dynamic fields are acquired by recombining the one-dimensional distributions. The dynamic states of the flux of the bulk and the influences of directions of cracks are observed from the distributions. In addition, a new method for measuring two-dimensional flux density distribution under dynamic magnetic fields is suggested

  9. Periodic density functional theory calculations of bulk and the (010 surface of goethite

    Directory of Open Access Journals (Sweden)

    Sparks Donald L

    2008-05-01

    Full Text Available Abstract Background Goethite is a common and reactive mineral in the environment. The transport of contaminants and anaerobic respiration of microbes are significantly affected by adsorption and reduction reactions involving goethite. An understanding of the mineral-water interface of goethite is critical for determining the molecular-scale mechanisms of adsorption and reduction reactions. In this study, periodic density functional theory (DFT calculations were performed on the mineral goethite and its (010 surface, using the Vienna Ab Initio Simulation Package (VASP. Results Calculations of the bulk mineral structure accurately reproduced the observed crystal structure and vibrational frequencies, suggesting that this computational methodology was suitable for modeling the goethite-water interface. Energy-minimized structures of bare, hydrated (one H2O layer and solvated (three H2O layers (010 surfaces were calculated for 1 × 1 and 3 × 3 unit cell slabs. A good correlation between the calculated and observed vibrational frequencies was found for the 1 × 1 solvated surface. However, differences between the 1 × 1 and 3 × 3 slab calculations indicated that larger models may be necessary to simulate the relaxation of water at the interface. Comparison of two hydrated surfaces with molecularly and dissociatively adsorbed H2O showed a significantly lower potential energy for the former. Conclusion Surface Fe-O and (FeO-H bond lengths are reported that may be useful in surface complexation models (SCM of the goethite (010 surface. These bond lengths were found to change significantly as a function of solvation (i.e., addition of two extra H2O layers above the surface, indicating that this parameter should be carefully considered in future SCM studies of metal oxide-water interfaces.

  10. Optimizing the surface density of polyethylene glycol chains by grafting from binary solvent mixtures

    Science.gov (United States)

    Arcot, Lokanathan; Ogaki, Ryosuke; Zhang, Shuai; Meyer, Rikke L.; Kingshott, Peter

    2015-06-01

    Polyethylene glycol (PEG) brushes are very effective at controlling non-specific deposition of biological material onto surfaces, which is of paramount importance to obtaining successful outcomes in biomaterials, tissue engineered scaffolds, biosensors, filtration membranes and drug delivery devices. We report on a simple 'grafting to' approach involving binary solvent mixtures that are chosen based on Hansen's solubility parameters to optimize the solubility of PEG thereby enabling control over the graft density. The PEG thiol-gold model system enabled a thorough characterization of PEG films formed, while studies on a PEG silane-silicon system examined the versatility to be applied to any substrate-head group system by choosing an appropriate solvent pair. The ability of PEG films to resist non-specific adsorption of proteins was quantitatively assessed by full serum exposure studies and the binary solvent strategy was found to produce PEG films with optimal graft density to efficiently resist protein adsorption.

  11. Analytical performance of molecular beacons on surface immobilized gold nanoparticles of varying size and density.

    Science.gov (United States)

    Uddayasankar, Uvaraj; Krull, Ulrich J

    2013-11-25

    The high quenching efficiency of metal nanoparticles has facilitated its use as quenchers in molecular beacons. To optimize this system, a good understanding of the many factors that influence molecular beacon performance is required. In this study, molecular beacon performance was evaluated as a function of gold nanoparticle size and its immobilization characteristics. Gold nanoparticles of 4 nm, 15 nm and 87 nm diameter, were immobilized onto glass slides. Each size regime offered distinctive optical properties for fluorescence quenching of molecular dyes that were conjugated to oligonucleotides that were immobilized to the gold nanoparticles. Rigid double stranded DNA was used as a model to place fluorophores at different distances from the gold nanoparticles. The effect of particle size and also the immobilization density of nanoparticles was evaluated. The 4 nm and 87 nm gold nanoparticles offered the highest sensitivity in terms of the change in fluorescence intensity as a function of distance (3-fold improvement for Cy5). The optical properties of the molecular fluorophore was of significance, with Cy5 offering higher contrast ratios than Cy3 due to the red-shifted emission spectrum relative to the plasmon peak. A high density of gold nanoparticles reduced contrast ratios, indicating preference for a monolayer of immobilized nanoparticles when considering analytical performance. Molecular beacon probes were then used in place of the double stranded oligonucleotides. There was a strong dependence of molecular beacon performance on the length of a linker used for attachment to the nanoparticle surface. The optimal optical performance was obtained with 4 nm gold nanoparticles that were immobilized as monolayers of low density (5.7×10(11)particles cm(-2)) on glass surfaces. These nanoparticle surfaces offered a 2-fold improvement in analytical performance of the molecular beacons when compared to other nanoparticle sizes investigated. The principles developed

  12. Covalent and density-controlled surface immobilization of E-cadherin for adhesion force spectroscopy.

    Directory of Open Access Journals (Sweden)

    Dagmar Fichtner

    Full Text Available E-cadherin is a key cell-cell adhesion molecule but the impact of receptor density and the precise contribution of individual cadherin ectodomains in promoting cell adhesion are only incompletely understood. Investigating these mechanisms would benefit from artificial adhesion substrates carrying different cadherin ectodomains at defined surface density. We therefore developed a quantitative E-cadherin surface immobilization protocol based on the SNAP-tag technique. Extracellular (EC fragments of E-cadherin fused to the SNAP-tag were covalently bound to self-assembled monolayers (SAM of thiols carrying benzylguanine (BG head groups. The adhesive functionality of the different E-cadherin surfaces was then assessed using cell spreading assays and single-cell (SCSF and single-molecule (SMSF force spectroscopy. We demonstrate that an E-cadherin construct containing only the first and second outmost EC domain (E1-2 is not sufficient for mediating cell adhesion and yields only low single cadherin-cadherin adhesion forces. In contrast, a construct containing all five EC domains (E1-5 efficiently promotes cell spreading and generates strong single cadherin and cell adhesion forces. By varying the concentration of BG head groups within the SAM we determined a lateral distance of 5-11 nm for optimal E-cadherin functionality. Integrating the results from SCMS and SMSF experiments furthermore demonstrated that the dissolution of E-cadherin adhesion contacts involves a sequential unbinding of individual cadherin receptors rather than the sudden rupture of larger cadherin receptor clusters. Our method of covalent, oriented and density-controlled E-cadherin immobilization thus provides a novel and versatile platform to study molecular mechanisms underlying cadherin-mediated cell adhesion under defined experimental conditions.

  13. Trapping and stabilization of hydrogen atoms in intracrystalline voids. Defected calcium fluorides and Y zeolite surfaces

    International Nuclear Information System (INIS)

    Iton, L.E.; Turkevich, J.

    1978-01-01

    Using EPR spectroscopy, it has been established that H. atoms are absorbed from the gas phase when CaF 2 powder is exposed to H 2 gas in which a microwave discharge is sustained, being trapped in sites that provide unusual thermal stability. The disposition of the trapped atoms is determined by the occluded water content of the CaF 2 . For ultrapure CaF 2 , atoms are trapped in interstitial sites having A 0 = 1463 MHz; for increasing water content, two types of trapped H. atoms are discriminated, with preferential trapping in void sites (external to the regular fluorite lattice) that are associated with the H 2 O impurity. Characterization of these ''extra-lattice'' H. (and D.) atoms is presented, and their EPR parameters and behavior are discussed in detail. Failure to effect H.-D. atom exchange with D 2 gas suggests that atoms are not stabilized on the CaF 2 surface. H. atoms are trapped exclusively in ''extra-lattice'' sites when the water-containing CaF 2 is γ irradiated at 77 or 298 K indicating that the scission product atoms do not escape from the precursor void region into the regular lattice. It is concluded that the thermal stability of the ''extra-lattice'' atoms, like that of the interstitial atoms, is determined ultimately by the high activation energy for diffusion of the H. atom through the CaF 2 lattice. For comparison, results obtained from H. atoms trapped in γ-irradiated rare earth ion-exchanged Y zeolites are presented and discussed also; these ''surface'' trapped atoms do not exhibit great thermalstability. Distinctions in the H. atom formation mechanisms between the fluorides and the zeolites were deduced from the accompanying paramagnetic species formed. The intracavity electric fields in the Y zeolites have been estimated from the H. atoms hfsc contractions, and are found to be very high, about 1 V/A

  14. Database of Pb - free soldering materials, surface tension and density, experiment vs. Modeling

    Directory of Open Access Journals (Sweden)

    Z Moser

    2006-01-01

    Full Text Available Experimental studies of surface tension and density by the maximum bubble pressure method and dilatometric technique were undertaken and the accumulated data for liquid pure components, binary, ternary and multicomponent alloys were used to create the SURDAT data base for Pb-free soldering materials. The data base enabled, also to compare the experimental results with those obtained by the Butler’s model and with the existing literature data. This comparison has been extended by including the experimental data of Sn-Ag-Cu-Sb alloys.

  15. Selective Laser Sintering of PA2200: Effects of print parameters on density, accuracy, and surface roughness

    Energy Technology Data Exchange (ETDEWEB)

    Bajric, Sendin [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-06-12

    Additive manufacturing needs a broader selection of materials for part production. In order for the Los Alamos National Laboratory (LANL) to investigate new materials for selective laser sintering (SLS), this paper reviews research on the effect of print parameters on part density, accuracy, and surface roughness of polyamide 12 (PA12, PA2200). The literature review serves to enhance the understanding of how changing the laser powder, scan speed, etc. will affect the mechanical properties of a commercial powder. By doing so, this understanding will help the investigation of new materials for SLS.

  16. Energy density and energy flow of surface waves in a strongly magnetized graphene

    Science.gov (United States)

    Moradi, Afshin

    2018-01-01

    General expressions for the energy density and energy flow of plasmonic waves in a two-dimensional massless electron gas (as a simple model of graphene) are obtained by means of the linearized magneto-hydrodynamic model and classical electromagnetic theory when a strong external magnetic field perpendicular to the system is present. Also, analytical expressions for the energy velocity, wave polarization, wave impedance, transverse and longitudinal field strength functions, and attenuation length of surface magneto-plasmon-polariton waves are derived, and numerical results are prepared.

  17. Temperature-dependent conformational change of PNIPAM grafted chains at high surface density in water.

    Energy Technology Data Exchange (ETDEWEB)

    Satija, Sushil K. (National Institute of Standards and Technology, Gaithersburg, MD); Mendez, Sergio (University of New Mexico, Albuquerque, NM); Balamurugan, Sreelatha S. (University of New Mexico, Albuquerque, NM); Balamurugan, Subramanian (University of New Mexico, Albuquerque, NM); Kent, Michael Stuart; Yim, Hyun; Lopez, Gabriel P. (University of New Mexico, Albuquerque, NM)

    2003-07-01

    1500 {angstrom}. More recently, Balamurugan et al. used surface plasmon resonance (SPR) to probe conformational changes in a PNIPAM brush grafted onto a gold layer by atom transfer radical polymerization (ATRP). For a sample with a dry film thickness of 517 {angstrom}, the SPR measurements indicated a significant contraction (extension of the layer with increasing/decreasing) temperature through the transition. Quantification of the change in profile characteristics was not reported, but it was noted that the change in the SPR signal occurred over a much broader range of temperature (15-35 C) than is typical of the transition for free chains in bulk solution. No systematic study of detailed PNIPAM chain conformations has yet been reported as a function of the two critical brush parameters, the surface density and molecular weight. A recent theoretical analysis by Baulin and Halperin has identified the surface density as a critical parameter demarcating different regimes of behavior. This arises from the concentration dependence of the Flory {chi} parameter as obtained from a recent phase behavior study of free chains in solution. Little attention has been paid to the surface density in previous experimental studies of grafted PNIPAM chains. We have begun a systematic study of the temperature-dependent conformational changes of PNIPAM grafted chains in water as a function of surface density and molecular weight using neutron reflection (NR). In previous work, we investigated the conformational changes of PNIPAM chains tethered to silicon oxide using two methods. The first was the 'grafting from' method in which N-isopropylacrylamide monomers were polymerized from the silicon surface with a chain transfer, free-radical technique. In the second method, preformed PNIPAM chains with carboxylic acid end groups associated with terminal hydroxyl groups of a mixed self-assembling monolayer. Detailed concentration profiles of the PNIPAM brushes were determined in D

  18. Determination of the extinction factor in function of the density of dislocations

    International Nuclear Information System (INIS)

    Macias B, L.R.

    1991-12-01

    There are exist three basic types of crystalline lattice defects: point, line (or dislocations) and surface defects. Such defects may be incorporated intentionally to produce desired mechanical and physical properties. This report presents a FORTRAN language program to calculate the extinction factor in samples of polycrystalline copper as function of the dislocations density. (Author)

  19. Calculating the Maximum Density of the Surface Packing of Ions in Ionic Liquids

    Science.gov (United States)

    Kislenko, S. A.; Moroz, Yu. O.; Karu, K.; Ivaništšev, V. B.; Fedorov, M. V.

    2018-05-01

    The maximum density of monolayer packing on a graphene surface is calculated by means of molecular dynamics (MD) for ions of characteristic size and symmetry: 1-butyl-3-methylimidazolium [BMIM]+, tetrabutylammonium [TBA]+, tetrafluoroborate [BF4]-, dicyanamide [DCA]-, and bis(trifluoromethane) sulfonimide [TFSI]-. The characteristic orientations of ions in a closely packed monolayer are found. It is shown that the formation of a closely packed monolayer is possible for [DCA]- and [BF4]- anions only at surface charges that exceed the limit of the electrochemical stability of the corresponding ionic liquids. For the [TBA]+ cation, a monolayer structure can be observed at the charge of nearly 30 μC/cm2 attainable in electrochemical experiment.

  20. Analysis of coatings appearance and durability testing induced surface defects using image capture/processing/analysis

    Directory of Open Access Journals (Sweden)

    Lee, F.

    2003-12-01

    Full Text Available There are no established and accepted techniques available for accurate characterization appearance changes brought about by scratch and mar damage. Scratch and mar resistance is related to the ability of a coating in resisting deformation. The appearance change is brought about by surface roughening which in turn leads to a reduction in gloss and reflectivity. This paper focuses on the measurement of the appearance of coating by image analysis and gloss measurement.

    No hay técnicas establecidas o aceptadas para una caracterización precisa de los cambios de apariencia dados por los rayones profundos y daños superficiales en los recubrimientos. La resistencia a estos eventos está relacionada con la habilidad del recubrimiento a resistir la deformación. El cambio de apariencia se presenta en la superficie como una aspereza que va llevando a la reducción del brillo y de la reflectancia. Este trabajo se centra en las mediciones de apariencia de un recubrimiento por análisis de imágenes y medición de brillo.

  1. Observation of lower defect density in CH{sub 3}NH{sub 3}Pb(I,Cl){sub 3} solar cells by admittance spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, Minlin; Lan, Fei; Tao, Quan; Li, Guangyong, E-mail: gaod@pitt.edu, E-mail: gul6@pitt.edu [Department of Electrical and Computer Engineering, University of Pittsburgh, Pittsburgh, Pennsylvania 15260 (United States); Zhao, Bingxin [Department of Chemical and Petroleum Engineering, University of Pittsburgh, Pittsburgh, Pennsylvania 15260 (United States); Key Laboratory of Advanced Functional Materials, College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124 (China); Wu, Jiamin; Gao, Di, E-mail: gaod@pitt.edu, E-mail: gul6@pitt.edu [Department of Chemical and Petroleum Engineering, University of Pittsburgh, Pittsburgh, Pennsylvania 15260 (United States)

    2016-06-13

    The introduction of Cl into CH{sub 3}NH{sub 3}PbI{sub 3} precursors is reported to enhance the performance of CH{sub 3}NH{sub 3}PbI{sub 3} solar cell, which is attributed to the significantly increased diffusion lengths of carriers in CH{sub 3}NH{sub 3}Pb(I,Cl){sub 3} solar cell. It has been assumed but never experimentally approved that the defect density in CH{sub 3}NH{sub 3}Pb(I,Cl){sub 3} solar cell should be reduced according to the higher carrier lifetime observed from photoluminescence (PL) measurement. We have fabricated CH{sub 3}NH{sub 3}Pb(I,Cl){sub 3} solar cell by adding a small amount of Cl source into CH{sub 3}NH{sub 3}PbI{sub 3} precursor. The performance of CH{sub 3}NH{sub 3}Pb(I,Cl){sub 3} solar cell is significantly improved from 15.39% to 18.60%. Results from scanning electron microscopy and X-ray diffraction indicate that the morphologies and crystal structures of CH{sub 3}NH{sub 3}PbI{sub 3} and CH{sub 3}NH{sub 3}Pb(I,Cl){sub 3} thin films remain unchanged. Open circuit voltage decay and admittance spectroscopy characterization jointly approve that Cl plays an extremely important role in suppressing the formation of defects in perovskite solar cells.

  2. Investigations on in situ diagnostics by an infrared camera to distinguish between the plasma facing tiles with carbonaceous surface layer and defect in the underneath junction

    International Nuclear Information System (INIS)

    Cai, Laizhong; Gauthier, Eric; Corre, Yann; Liu, Jian

    2013-01-01

    Both a deposition surface layer and a delamination underneath junction existing on plasma facing components (PFCs) can result in abnormal high surface temperature under normal heating conditions. The tile with delamination has to be replaced to prevent from a critical failure (complete delamination) during plasma operation while the carbon deposit can be removed without any repairing. Therefore, distinguishing in situ deposited tiles and junction defect tiles is crucial to avoid the critical failure without unwanted shutdown. In this paper, the thermal behaviors of junction defect tiles and carbon deposit tiles are simulated numerically. A modified time constant method is then introduced to analyze the thermal behaviors of deposited tiles and junction defect tiles. The feasibility of discrimination by analyzing the thermal behaviors of tiles is discussed and the requirements of this method for discrimination are described. Finally, the time resolution requirement of IR cameras to do the discrimination is mentioned

  3. Nano-size defects in arsenic-implanted HgCdTe films: a HRTEM study

    Science.gov (United States)

    Bonchyk, O. Yu.; Savytskyy, H. V.; Swiatek, Z.; Morgiel, Y.; Izhnin, I. I.; Voitsekhovskii, A. V.; Korotaev, A. G.; Mynbaev, K. D.; Fitsych, O. I.; Varavin, V. S.; Dvoretsky, S. A.; Marin, D. V.; Yakushev, M. V.

    2018-02-01

    Radiation damage and its transformation under annealing were studied with bright-field and high-resolution transmission electron microscopy for arsenic-implanted HgCdTe films with graded-gap surface layers. In addition to typical highly defective layers in as-implanted material, a 50 nm-thick sub-surface layer with very low defect density was observed. The main defects in other layers after implantation were dislocation loops, yet after arsenic activation annealing, the dominating defects were single dislocations. Transport (from depth to surface), transformation and annihilation of radiation-induced defects were observed as a result of annealing, with the depth with the maximum defect density decreasing from 110 to 40 nm.

  4. Reducing bacteria and macrophage density on nanophase hydroxyapatite coated onto titanium surfaces without releasing pharmaceutical agents

    Science.gov (United States)

    Bhardwaj, Garima; Yazici, Hilal; Webster, Thomas J.

    2015-04-01

    Reducing bacterial density on titanium implant surfaces has been a major concern because of the increasing number of nosocomial infections. Controlling the inflammatory response post implantation has also been an important issue for medical devices due to the detrimental effects of chronic inflammation on device performance. It has recently been demonstrated that manipulating medical device surface properties including chemistry, roughness and wettability can control both infection and inflammation. Here, we synthesized nanophase (that is, materials with one dimension in the nanoscale) hydroxyapatite coatings on titanium to reduce bacterial adhesion and inflammatory responses (as measured by macrophage functions) and compared such results to bare titanium and plasma sprayed hydroxyapatite titanium coated surfaces used clinically today. This approach is a pharmaceutical-free approach to inhibit infection and inflammation due to the detrimental side effects of any drug released in the body. Here, nanophase hydroxyapatite was synthesized in sizes ranging from 110-170 nm and was subsequently coated onto titanium samples using electrophoretic deposition. Results indicated that smaller nanoscale hydroxyapatite features on titanium surfaces alone decreased bacterial attachment in the presence of gram negative (P. aeruginosa), gram positive (S. aureus) and ampicillin resistant gram-negative (E. coli) bacteria as well as were able to control inflammatory responses; properties which should lead to their further investigation for improved medical applications.

  5. Adsorption of atomic nitrogen and oxygen on [Formula: see text] surface: a density functional theory study.

    Science.gov (United States)

    Breedon, M; Spencer, M J S; Yarovsky, I

    2009-04-08

    The adsorption of atomic nitrogen and oxygen on the ([Formula: see text]) crystal face of zinc oxide (ZnO) was studied. Binding energies, workfunction changes, vibrational frequencies, charge density differences and electron localization functions were calculated. It was elucidated that atomic oxygen binds more strongly than nitrogen, with the most stable [Formula: see text] structure exhibiting a binding energy of -2.47 eV, indicating chemisorption onto the surface. Surface reconstructions were observed for the most stable minima of both atomic species. Positive workfunction changes were calculated for both adsorbed oxygen and nitrogen if the adsorbate interacted with zinc atoms. Negative workfunction changes were calculated when the adsorbate interacted with both surface oxygen and zinc atoms. Interactions between the adsorbate and the surface zinc atoms resulted in ionic-type bonding, whereas interactions with oxygen atoms were more likely to result in the formation of covalent-type bonding. The positive workfunction changes correlate with an experimentally observed increase in resistance of ZnO conductometric sensor devices.

  6. Superhydrophilic-Superhydrophobic Patterned Surfaces as High-Density Cell Microarrays: Optimization of Reverse Transfection.

    Science.gov (United States)

    Ueda, Erica; Feng, Wenqian; Levkin, Pavel A

    2016-10-01

    High-density microarrays can screen thousands of genetic and chemical probes at once in a miniaturized and parallelized manner, and thus are a cost-effective alternative to microwell plates. Here, high-density cell microarrays are fabricated by creating superhydrophilic-superhydrophobic micropatterns in thin, nanoporous polymer substrates such that the superhydrophobic barriers confine both aqueous solutions and adherent cells within each superhydrophilic microspot. The superhydrophobic barriers confine and prevent the mixing of larger droplet volumes, and also control the spreading of droplets independent of the volume, minimizing the variability that arises due to different liquid and surface properties. Using a novel liposomal transfection reagent, ScreenFect A, the method of reverse cell transfection is optimized on the patterned substrates and several factors that affect transfection efficiency and cytotoxicity are identified. Higher levels of transfection are achieved on HOOC- versus NH 2 -functionalized superhydrophilic spots, as well as when gelatin and fibronectin are added to the transfection mixture, while minimizing the amount of transfection reagent improves cell viability. Almost no diffusion of the printed transfection mixtures to the neighboring microspots is detected. Thus, superhydrophilic-superhydrophobic patterned surfaces can be used as cell microarrays and for optimizing reverse cell transfection conditions before performing further cell screenings. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. The efficacy of second-intention healing in the management of defects on the dorsal surface of the hands and fingers after Mohs micrographic surgery.

    Science.gov (United States)

    Bosley, Rawn; Leithauser, Laurel; Turner, Matthew; Gloster, Hugh M

    2012-04-01

    The type of repair chosen to manage defects on the dorsal aspects of the hands and fingers can affect overall hand function. Preservation of manual function in these areas is critical. To evaluate the efficacy of second-intention healing of defects on the dorsal surface of the hands and fingers after Mohs micrographic surgery and to define optimal wound parameters for choosing second-intention healing. Fifty-nine patients who had undergone second-intention healing of a Mohs defect on the dorsum of a hand or finger were contacted and their records obtained; 48 patients completed the study. Healing by second intention was assessed according to self-evaluation and retrospective review of medical records based on six outcome variables, including functional ability, durability, sensation, and cosmetic result. Defects ranged in size from 0.8 to 6.0 cm. Patient records revealed no documented problems with function, durability, sensation, cosmesis, or wound infection. All patients reported excellent or good functional results and normal sensation within the scar, and most reported excellent or good scar durability and cosmesis. Second-intention healing is an effective option for repairing defects on the dorsum of the hand and fingers. Large defect size is not a contraindication for second-intention healing. © 2012 by the American Society for Dermatologic Surgery, Inc. Published by Wiley Periodicals, Inc.

  8. DEFECTS SIMULATION OF ROLLING STRIP

    OpenAIRE

    Rudolf Mišičko; Tibor Kvačkaj; Martin Vlado; Lucia Gulová; Miloslav Lupták; Jana Bidulská

    2009-01-01

    The defects in the continuous casting slabs can be developed or kept down in principle by rolling technology, especially depend to sort, size and distribution of primary defects, as well as used of rolling parameters. Scope of the article is on observation behavior artificial surface and undersurface defects (scores) without filler (surface defects) and filling by oxides and casting powder (subsurface defects). First phase of hot rolling process have been done by software simulation DEFORM 3D...

  9. Toward accurate prediction of potential energy surfaces and the spectral density of hydrogen bonded systems

    International Nuclear Information System (INIS)

    Rekik, Najeh

    2014-01-01

    Despite the considerable progress made in quantum theory and computational methods, detailed descriptions of the potential energy surfaces of hydrogen-bonded systems have not yet been achieved. In addition, the hydrogen bond (H-bond) itself is still so poorly understood at the fundamental level that it remains unclear exactly what geometry constitutes a “real” H-bond. Therefore, in order to investigate features essential for hydrogen bonded complexes, a simple, efficient, and general method for calculating matrix elements of vibrational operators capable of describing the stretching modes and the H-bond bridges of hydrogen-bonded systems is proposed. The derived matrix elements are simple and computationally easy to evaluate, which makes the method suitable for vibrational studies of multiple-well potentials. The method is illustrated by obtaining potential energy surfaces for a number of two-dimensional systems with repulsive potentials chosen to be in Gaussian form for the stretching mode and of the Morse-type for the H-bond bridge dynamics. The forms of potential energy surfaces of weak and strong hydrogen bonds are analyzed by varying the asymmetry of the Gaussian potential. Moreover, the choice and applicability of the selected potential for the stretching mode and comparison with other potentials used in the area of hydrogen bond research are discussed. The approach for the determination of spectral density has been constructed in the framework of the linear response theory for which spectral density is obtained by Fourier transform of the autocorrelation function of the dipole moment operator of the fast mode. The approach involves anharmonic coupling between the high frequency stretching vibration (double well potential) and low-frequency donor-acceptor stretching mode (Morse potential) as well as the electrical anharmonicity of the dipole moment operator of the fast mode. A direct relaxation mechanism is incorporated through a time decaying exponential

  10. Ab initio analysis of a vacancy and a self-interstitial near single crystal silicon surfaces: Implications for intrinsic point defect incorporation during crystal growth from a melt

    Energy Technology Data Exchange (ETDEWEB)

    Kamiyama, Eiji; Sueoka, Koji [Department of Communication Engineering, Okayama Prefectural University, 111 Kuboki, Soja, Okayama 719-1197 (Japan); Vanhellemont, Jan [Department of Solid State Sciences, Ghent University, Krijgslaan 281-S1, Gent 9000 (Belgium)

    2012-10-15

    The microscopic model of the Si (001) crystal surface was investigated by first principles calculations to clarify the behavior of intrinsic point defects near crystal surfaces. A c(4 x 2) structure model was used to describe the crystal surface in contact with vacuum. The calculations show lower formation energy near the surface and the existence of formation energy differences between the surface and the bulk for both types of intrinsic point defects. The tetrahedral (T)-site and the dumbbell (DB)-site, in which a Si atom is captured from the surface and forms a self-interstitial, are found as stable sites near the third atomic layer. The T-site has a barrier of 0.48 eV, whereas the DB-site has no barrier for the interstitial to penetrate into the crystal from the vacuum. Si atoms in a melt can migrate and reach at the third layer during crystal growth when bulk diffusion coefficient is used. Therefore, the melt/solid interface is always a source of intrinsic point defects. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  11. Optimizing GaNP coaxial nanowires for efficient light emission by controlling formation of surface and interfacial defects.

    Science.gov (United States)

    Stehr, Jan E; Dobrovolsky, Alexander; Sukrittanon, Supanee; Kuang, Yanjin; Tu, Charles W; Chen, Weimin M; Buyanova, Irina A

    2015-01-14

    We report on identification and control of important nonradiative recombination centers in GaNP coaxial nanowires (NWs) grown on Si substrates in an effort to significantly increase light emitting efficiency of these novel nanostructures promising for a wide variety of optoelectronic and photonic applications. A point defect complex, labeled as DD1 and consisting of a P atom with a neighboring partner aligned along a crystallographic ⟨ 111 ⟩ axis, is identified by optically detected magnetic resonance as a dominant nonradiative recombination center that resides mainly on the surface of the NWs and partly at the heterointerfaces. The formation of DD1 is found to be promoted by the presence of nitrogen and can be suppressed by reducing the strain between the core and shell layers, as well as by protecting the optically active shell by an outer passivating shell. Growth modes employed during the NW growth are shown to play a role. On the basis of these results, we identify the GaP/GaN(y)P(1-y)/GaN(x)P(1-x) (x < y) core/shell/shell NW structure, where the GaN(y)P(1-y) inner shell with the highest nitrogen content serves as an active light-emitting layer, as the optimized and promising design for efficient light emitters based on GaNP NWs.

  12. Designing topological defects in 2D materials using scanning probe microscopy and a self-healing mechanism: a density functional-based molecular dynamics study

    Science.gov (United States)

    Popov, Igor; Đurišić, Ivana; Belić, Milivoj R.

    2017-12-01

    Engineering of materials at the atomic level is one of the most important aims of nanotechnology. The unprecedented ability of scanning probe microscopy to address individual atoms opened up the possibilities for nanomanipulation and nanolitography of surfaces and later on of two-dimensional materials. While the state-of-the-art scanning probe lithographic methods include, primarily, adsorption, desorption and repositioning of adatoms and molecules on substrates or tailoring nanoribbons by etching of trenches, the precise modification of the intrinsic atomic structure of materials is yet to be advanced. Here we introduce a new concept, scanning probe microscopy with a rotating tip, for engineering of the atomic structure of membranes based on two-dimensional materials. In order to indicate the viability of the concept, we present our theoretical research, which includes atomistic modeling, molecular dynamics simulations, Fourier analysis and electronic transport calculations. While stretching can be employed for fabrication of atomic chains only, our comprehensive molecular dynamics simulations indicate that nanomanipulation by scanning probe microscopy with a rotating tip is capable of assembling a wide range of topological defects in two-dimensional materials in a rather controllable and reproducible manner. We analyze two possibilities. In the first case the probe tip is retracted from the membrane while in the second case the tip is released beneath the membrane allowing graphene to freely relax and self-heal the pore made by the tip. The former approach with the tip rotation can be achieved experimentally by rotation of the sample, which is equivalent to rotation of the tip, whereas irradiation of the membrane by nanoclusters can be utilized for the latter approach. The latter one has the potential to yield a yet richer diversity of topological defects on account of a lesser determinacy. If successfully realized experimentally the concept proposed here could

  13. Mixed nano/micro-sized calcium phosphate composite and EDTA root surface etching improve availability of graft material in intrabony defects: an in vivo scanning electron microscopy evaluation.

    Science.gov (United States)

    Gamal, Ahmed Y; Iacono, Vincent J

    2013-12-01

    The use of nanoparticles of graft materials may lead to breakthrough applications for periodontal regeneration. However, due to their small particle size, nanoparticles may be eliminated from periodontal defects by phagocytosis. In an attempt to improve nanoparticle retention in periodontal defects, the present in vivo study uses scanning electron microscopy (SEM) to evaluate the potential of micrograft particles of β-tricalcium phosphate (β-TCP) to enhance the binding and retention of nanoparticles of hydroxyapatite (nHA) on EDTA-treated and non-treated root surfaces in periodontal defects after 14 days of healing. Sixty patients having at least two hopeless periodontally affected teeth designated for extraction were randomly divided into four treatment groups (15 patients per group). Patients in group 1 had selected periodontal intrabony defects grafted with nHA of particle size 10 to 100 nm. Patients in group 2 were treated in a similar manner but had the affected roots etched for 2 minutes with a neutral 24% EDTA gel before grafting of the associated vertical defects with nHA. Patients in group 3 had the selected intrabony defects grafted with a composite graft consisting of equal volumes of nHA and β-TCP (particle size 63 to 150 nm). Patients in group 4 were treated as in group 3 but the affected roots were etched with neutral 24% EDTA as in group 2. For each of the four groups, one tooth was extracted immediately, and the second tooth was extracted after 14 days of healing for SEM evaluation. Fourteen days after surgery, all group 1 samples were devoid of any nanoparticles adherent to the root surfaces. Group 2 showed root surface areas 44.7% covered by a single layer of clot-blended grafted particles 14 days following graft application. After 14 days, group 3 samples appeared to retain fibrin strands devoid of grafted particles. Immediately extracted root samples of group 4 had adherent graft particles that covered a considerable area of the root surfaces

  14. Density functional theory study of carbon dioxide electrochemical reduction on the Fe(100) surface.

    Science.gov (United States)

    Bernstein, Nicole J; Akhade, Sneha A; Janik, Michael J

    2014-07-21

    Carbon dioxide electroreduction offers the possibility of producing hydrocarbon fuels using energy from renewable sources. Herein, we use density functional theory to analyze the feasibility of CO2 electroreduction on a Fe(100) surface. Experimentally, iron is nonselective for hydrocarbon formation. A simplistic analysis of low-coverage reaction intermediate energies for the paths to produce CH4 and CH3OH from CO2 suggests Fe(100) could be more active than Cu(111), currently the only metallic catalyst to show selectivity towards hydrocarbon formation. We consider a series of impediments to CO2 electroreduction on Fe(100) including O*/OH* (* denotes surface bound species) blockage of active surface sites; competitive adsorption effects of H*, CO* and C*; and iron carbide formation. Our results indicate that under CO2 electroreduction conditions, Fe(100) is predicted to be covered in C* or CO* species, blocking any C-H bond formation. Further, bulk Fe is predicted to be unstable relative to FeCx formation at potentials relevant to CO2 electroreduction conditions.

  15. A new insight into the interaction of ZnO with calf thymus DNA through surface defects.

    Science.gov (United States)

    Das, Sumita; Chatterjee, Sabyasachi; Pramanik, Srikrishna; Devi, Parukuttyamma Sujatha; Kumar, Gopinatha Suresh

    2018-01-01

    Experimental evidences on the binding interaction of ZnO and Calf Thymus (CT) DNA using several biophysical techniques are the centre of interest of the present study. The interaction of ZnO with CT DNA has been investigated in detail by absorption spectral study, fluorescence titration, Raman analysis, zeta potential measurement, viscometric experiment along with thermal melting study and microscopic analysis. Steady-state fluorescence study revealed the quenching (48%) of the surface defect related peak intensity of ZnO on interaction with DNA. The optimized concentration of ZnO and DNA to obtain this level of quenching has been found to be 0.049mM and 1.027μM, respectively. Additional fluorescence study with 8-hydroxy-5-quinoline (HQ) as a fluorescence probe for Zn 2+ ruled out the dissolution effect of ZnO under the experimental conditions. DNA conjugation on the surface of ZnO was also supported by Raman study. The quantitative variation in conductivity as well as electrophoretic mobility indicated significant interaction of ZnO with the DNA molecule. Circular dichroism (CD) and viscometry titrations provided clear evidence in support of the conformational retention of the DNA on interaction with ZnO. The binding interaction was found to be predominantly entropy driven in nature. The bio-physical studies presented in this paper exploring ZnO-CT DNA interaction could add a new horizon to understand the interaction between metal oxide and DNA. Copyright © 2017. Published by Elsevier B.V.

  16. High current density GaAs/Si rectifying heterojunction by defect free Epitaxial Lateral overgrowth on Tunnel Oxide from nano-seed.

    Science.gov (United States)

    Renard, Charles; Molière, Timothée; Cherkashin, Nikolay; Alvarez, José; Vincent, Laetitia; Jaffré, Alexandre; Hallais, Géraldine; Connolly, James Patrick; Mencaraglia, Denis; Bouchier, Daniel

    2016-05-04

    Interest in the heteroepitaxy of GaAs on Si has never failed in the last years due to the potential for monolithic integration of GaAs-based devices with Si integrated circuits. But in spite of this effort, devices fabricated from them still use homo-epitaxy only. Here we present an epitaxial technique based on the epitaxial lateral overgrowth of micrometer scale GaAs crystals on a thin SiO2 layer from nanoscale Si seeds. This method permits the integration of high quality and defect-free crystalline GaAs on Si substrate and provides active GaAs/Si heterojunctions with efficient carrier transport through the thin SiO2 layer. The nucleation from small width openings avoids the emission of misfit dislocations and the formation of antiphase domains. With this method, we have experimentally demonstrated for the first time a monolithically integrated GaAs/Si diode with high current densities of 10 kA.cm(-2) for a forward bias of 3.7 V. This epitaxial technique paves the way to hybrid III-V/Si devices that are free from lattice-matching restrictions, and where silicon not only behaves as a substrate but also as an active medium.

  17. Biomass-derived nitrogen-doped porous carbons with tailored hierarchical porosity and high specific surface area for high energy and power density supercapacitors

    Science.gov (United States)

    Sun, Junting; Niu, Jin; Liu, Mengyue; Ji, Jing; Dou, Meiling; Wang, Feng

    2018-01-01

    Porous carbon materials with hierarchical structures attract intense interest for the development of high-performance supercapacitors. Herein, we demonstrate a facile and efficient strategy to synthesize nitrogen-doped hierarchically porous carbons with tailored porous structure combined with high specific surface area (SSA), which involves a pre-carbonization and a subsequent carbonization combined with KOH activation of silkworm cocoon precursors. Through adjusting the mass ratio of the activator (KOH) to pre-carbonized precursor in the activation process, the hierarchically porous carbon prepared at the mass ratio of 2 (referred to as NHPC-2) possesses a high defect density and a high SSA of 3386 m2 g-1 as well as the relatively high volumetric proportion of mesopores and macropores (45.5%). As a result, the energy density and power density of the symmetric supercapacitor based on NHPC-2 electrode are as high as 34.41 Wh kg-1 and 31.25 kW kg-1 in organic-solvent electrolyte, and are further improved to 112.1 Wh kg-1 and 23.91 kW kg-1 in ionic-liquid electrolyte.

  18. Evaluation of surface charge density and surface potential by electrophoretic mobility for solid lipid nanoparticles and human brain-microvascular endothelial cells.

    Science.gov (United States)

    Kuo, Yung-Chih; Chen, I-Chun

    2007-09-27

    Electrophoretic mobility, zeta potential, surface charge density, and surface potential of cacao butter-based solid lipid nanoparticles (SLN) and human brain-microvascular endothelial cells (HBMEC) were analyzed in this study. Electrophoretic mobility and zeta potential were determined experimentally. Surface charge density and surface potential were evaluated theoretically via incorporation of ion condensation theory with the relationship between surface charge density and surface potential. The results revealed that the lower the pH value, the weaker the electrostatic properties of the negatively charged SLN and HBMEC. A higher content of cacao butter or a slower stirring rate yielded a larger SLN and stronger surface electricity. On the contrary, storage led to instability of SLN suspension and weaker electrical behavior because of hydrolysis of ionogenic groups on the particle surfaces. Also, high H+ concentration resulted in excess adsorption of H+ onto HBMEC, rendering charge reversal and cell death. The largest normalized discrepancy between surface potential and zeta potential occurred at pH = 7. For a fixed biocolloidal species, the discrepancy was nearly invariant at high pH value. However, the discrepancy followed the order of electrical intensity for HBMEC system at low pH value because mammalian cells were sensitive to H+. The present study provided a practical method to obtain surface charge properties by capillary electrophoresis.

  19. Molecular-scale model for the mass density of electrolyte solutions bound by clay surfaces: application to bentonites.

    Science.gov (United States)

    Gonçalvès, J; Rousseau-Gueutin, P

    2008-04-15

    A model to simulate the density of solutions adsorbed onto clay mineral surfaces is proposed. In this model, the alteration of the ionic distribution caused by the electric field associated with the surface charge of clay platelets is accounted for using an electrical triple-layer model with an overlapping diffuse layer. The combined effects of ion hydration and the electric field on the structure of water are introduced through their influence on the partial molar volume of water. This model, applied to Na-montmorillonite, simulates the distribution of the interplatelet solution density as a function of the distance to the mineral surface. High densities in the direct vicinity of the surface and slightly lower density (a few percent) than the normal density in the diffuse layer are obtained. These results show good consistency with the available data on bentonite and with the densities that can be inferred from molecular dynamics simulations. This model shows that the interplatelet distance plays an important role in the distribution of the mass density of the solution in the pore space of clay rocks.

  20. Fermi Surface Evolution Across Multiple Charge Density Wave Transitions in ErTe3

    Energy Technology Data Exchange (ETDEWEB)

    Moore, R.G.; /SLAC, SSRL /Stanford U., Geballe Lab.; Brouet, V.; /Orsay, LPS; He, R.; /SLAC, SSRL /Stanford U., Geballe Lab.; Lu, D.H.; /SLAC, SSRL; Ru, N.; Chu, J.-H.; Fisher, I.R.; /Stanford U., Geballe Lab.; Shen, Z.-X.; /SLAC, SSRL /Stanford U., Geballe Lab.

    2010-02-15

    The Fermi surface (FS) of ErTe{sub 3} is investigated using angle-resolved photoemission spectroscopy (ARPES). Low temperature measurements reveal two incommensurate charge density wave (CDW) gaps created by perpendicular FS nesting vectors. A large {Delta}{sub 1} = 175 meV gap arising from a CDW with c* - q{sub CDW1} {approx} 0.70(0)c* is in good agreement with the expected value. A second, smaller {Delta}{sub 2} = 50 meV gap is due to a second CDW with a* - q{sub CDW2} {approx} 0.68(5)a*. The temperature dependence of the FS, the two gaps and possible interaction between the CDWs are examined.

  1. Improvement of flow and bulk density of pharmaceutical powders using surface modification.

    Science.gov (United States)

    Jallo, Laila J; Ghoroi, Chinmay; Gurumurthy, Lakxmi; Patel, Utsav; Davé, Rajesh N

    2012-02-28

    Improvement in flow and bulk density, the two most important properties that determine the ease with which pharmaceutical powders can be handled, stored and processed, is done through surface modification. A limited design of experiment was conducted to establish a standardized dry coating procedure that limits the extent of powder attrition, while providing the most consistent improvement in angle of repose (AOR). The magnetically assisted impaction coating (MAIC) was considered as a model dry-coater for pharmaceutical powders; ibuprofen, acetaminophen, and ascorbic acid. Dry coated drug powders were characterized by AOR, particle size as a function of dispersion pressure, particle size distribution, conditioned bulk density (CBD), Carr index (CI), flow function coefficient (FFC), cohesion coefficient using different instruments, including a shear cell in the Freeman FT4 powder rheometer, and Hansen flowability index. Substantial improvement was observed in all the measured properties after dry coating relative to the uncoated powders, such that each powder moved from a poorer to a better flow classification and showed improved dispersion. The material intrinsic property such as cohesion, plotted as a function of particle size, gave a trend similar to those of bulk flow properties, AOR and CI. Property improvement is also illustrated in a phase map of inverse cohesion (or FFC) as a function of bulk density, which also indicated a significant positive shift due to dry coating. It is hoped that such phase maps are useful in manufacturing decisions regarding the need for dry coating, which will allow moving from wet granulation to roller compaction or to direct compression based formulations. Copyright © 2011 Elsevier B.V. All rights reserved.

  2. Atomic and molecular adsorption on transition-metal carbide (111) surfaces from density-functional theory: a trend study of surface electronic factors

    DEFF Research Database (Denmark)

    Vojvodic, Aleksandra; Ruberto, C.; Lundqvist, Bengt

    2010-01-01

    This study explores atomic and molecular adsorption on a number of early transition-metal carbides (TMCs) in NaCl structure by means of density-functional theory calculations. The investigated substrates are the TM-terminated TMC(111) surfaces, of interest because of the presence of different types......, surface relaxations, Bader charges, and surface-localized densities of states (DOSs). Detailed comparisons between surface and bulk DOSs reveal the existence of transition-metal localized SRs (TMSRs) in the pseudogap and of several C-localized SRs (CSRs) in the upper valence band on all considered TMC(111......) surfaces. The spatial extent and the dangling bond nature of these SRs are supported by real-space analyses of the calculated Kohn-Sham wavefunctions. Then, atomic and molecular adsorption energies, geometries, and charge transfers are presented. An analysis of the adsorbate-induced changes in surface DOSs...

  3. Dynamics of two-phase interfaces and surface tensions: A density-functional theory perspective

    Science.gov (United States)

    Yatsyshin, Petr; Sibley, David N.; Duran-Olivencia, Miguel A.; Kalliadasis, Serafim

    2016-11-01

    Classical density functional theory (DFT) is a statistical mechanical framework for the description of fluids at the nanoscale, where the inhomogeneity of the fluid structure needs to be carefully accounted for. By expressing the grand free-energy of the fluid as a functional of the one-body density, DFT offers a theoretically consistent and computationally accessible way to obtain two-phase interfaces and respective interfacial tensions in a ternary solid-liquid-gas system. The dynamic version of DFT (DDFT) can be rigorously derived from the Smoluchowsky picture of the dynamics of colloidal particles in a solvent. It is generally agreed that DDFT can capture the diffusion-driven evolution of many soft-matter systems. In this context, we use DDFT to investigate the dynamic behaviour of two-phase interfaces in both equilibrium and dynamic wetting and discuss the possibility of defining a time-dependent surface tension, which still remains in debate. We acknowledge financial support from the European Research Council via Advanced Grant No. 247031 and from the Engineering and Physical Sciences Research Council of the UK via Grants No. EP/L027186 and EP/L020564.

  4. Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

    DEFF Research Database (Denmark)

    Wellendorff, Jess; Lundgård, Keld Troen; Møgelhøj, Andreas

    2012-01-01

    A methodology for semiempirical density functional optimization, using regularization and cross-validation methods from machine learning, is developed. We demonstrate that such methods enable well-behaved exchange-correlation approximations in very flexible model spaces, thus avoiding the overfit......A methodology for semiempirical density functional optimization, using regularization and cross-validation methods from machine learning, is developed. We demonstrate that such methods enable well-behaved exchange-correlation approximations in very flexible model spaces, thus avoiding...... the energetics of intramolecular and intermolecular, bulk solid, and surface chemical bonding, and the developed optimization method explicitly handles making the compromise based on the directions in model space favored by different materials properties. The approach is applied to designing the Bayesian error...... estimation functional with van der Waals correlation (BEEF-vdW), a semilocal approximation with an additional nonlocal correlation term. Furthermore, an ensemble of functionals around BEEF-vdW comes out naturally, offering an estimate of the computational error. An extensive assessment on a range of data...

  5. Kernel density surface modelling as a means to identify significant concentrations of vulnerable marine ecosystem indicators.

    Directory of Open Access Journals (Sweden)

    Ellen Kenchington

    Full Text Available The United Nations General Assembly Resolution 61/105, concerning sustainable fisheries in the marine ecosystem, calls for the protection of vulnerable marine ecosystems (VME from destructive fishing practices. Subsequently, the Food and Agriculture Organization (FAO produced guidelines for identification of VME indicator species/taxa to assist in the implementation of the resolution, but recommended the development of case-specific operational definitions for their application. We applied kernel density estimation (KDE to research vessel trawl survey data from inside the fishing footprint of the Northwest Atlantic Fisheries Organization (NAFO Regulatory Area in the high seas of the northwest Atlantic to create biomass density surfaces for four VME indicator taxa: large-sized sponges, sea pens, small and large gorgonian corals. These VME indicator taxa were identified previously by NAFO using the fragility, life history characteristics and structural complexity criteria presented by FAO, along with an evaluation of their recovery trajectories. KDE, a non-parametric neighbour-based smoothing function, has been used previously in ecology to identify hotspots, that is, areas of relatively high biomass/abundance. We present a novel approach of examining relative changes in area under polygons created from encircling successive biomass categories on the KDE surface to identify "significant concentrations" of biomass, which we equate to VMEs. This allows identification of the VMEs from the broader distribution of the species in the study area. We provide independent assessments of the VMEs so identified using underwater images, benthic sampling with other gear types (dredges, cores, and/or published species distribution models of probability of occurrence, as available. For each VME indicator taxon we provide a brief review of their ecological function which will be important in future assessments of significant adverse impact on these habitats here

  6. Evolution effects of the copper surface morphology on the nucleation density and growth of graphene domains at different growth pressures

    Energy Technology Data Exchange (ETDEWEB)

    Hedayat, Seyed Mahdi [Transport Phenomena & Nanotechnology Lab., School of Chemical Engineering, College of Engineering, University of Tehran (Iran, Islamic Republic of); Karimi-Sabet, Javad, E-mail: j_karimi@alum.sharif.edu [NFCRS, Nuclear Science and Technology Research Institute, Tehran (Iran, Islamic Republic of); Shariaty-Niassar, Mojtaba, E-mail: mshariat@ut.ac.ir [Transport Phenomena & Nanotechnology Lab., School of Chemical Engineering, College of Engineering, University of Tehran (Iran, Islamic Republic of)

    2017-03-31

    Highlights: • Manipulation of the Cu surface morphology in a wide range by electropolishing treatment. • Comparison of the nucleation density of graphene at low pressure and atmospheric pressure CVD processes. • Controlling the evolution of the Cu surface morphology inside a novel confined space. • Growth of large-size graphene domains. - Abstract: In this work, we study the influence of the surface morphology of the catalytic copper substrate on the nucleation density and the growth rate of graphene domains at low and atmospheric pressure chemical vapor deposition (LPCVD and APCVD) processes. In order to obtain a wide range of initial surface morphology, precisely controlled electropolishing methods were developed to manipulate the roughntreess value of the as-received Cu substrate (RMS = 30 nm) to ultra-rough (RMS = 130 nm) and ultra-smooth (RMS = 2 nm) surfaces. The nucleation and growth of graphene domains show obviously different trends at LPCVD and APCVD conditions. In contrast to APCVD condition, the nucleation density of graphene domains is almost equal in substrates with different initial roughness values at LPCVD condition. We show that this is due to the evolution of the surface morphology of the Cu substrate during the graphene growth steps. By stopping the surface sublimation of copper substrate in a confined space saturated with Cu atoms, the evolution of the Cu surface was impeded. This results in the reduction of the nucleation density of graphene domains up to 24 times in the pre-smoothed Cu substrates at LPCVD condition.

  7. First-principles analysis of defect-mediated Li adsorption on graphene.

    Science.gov (United States)

    Yildirim, Handan; Kinaci, Alper; Zhao, Zhi-Jian; Chan, Maria K Y; Greeley, Jeffrey P

    2014-12-10

    To evaluate the possible utility of single layer graphene for applications in Li ion batteries, an extensive series of periodic density functional theory (DFT) calculations are performed on graphene sheets with both point and extended defects for a wide range of lithium coverages. Consistent with recent reports, it is found that Li adsorption on defect-free single layer graphene is not thermodynamically favorable compared to bulk metallic Li. However, graphene surfaces activated by defects are generally found to bind Li more strongly, and the interaction strength is sensitive to both the nature of the defects and their densities. Double vacancy defects are found to have much stronger interactions with Li as compared to Stone-Wales defects, and increasing defect density also enhances the interaction of the Stone-Wales defects with Li. Li interaction with one-dimensional extended defects on graphene is additionally found to be strong and leads to increased Li adsorption. A rigorous thermodynamic analysis of these data establishes the theoretical Li storage capacities of the defected graphene structures. In some cases, these capacities are found to approach, although not exceed, those of graphite. The results provide new insights into the fundamental physics of adsorbate interactions with graphene defects and suggest that careful defect engineering of graphene might, ultimately, provide anode electrodes of suitable capacity for lithium ion battery applications.

  8. Amino acids interacting with defected carbon nanotubes: ab initio calculations

    Directory of Open Access Journals (Sweden)

    M. Darvish Ganji

    2016-09-01

    Full Text Available The adsorption of a number of amino acids on a defected single-walled carbon nanotube (SWCNT is investigated by using the density-functional theory (DFT calculations. The adsorption energies and equilibrium distances are calculated for various configurations such as amino acid attaching to defect sites heptagon, pentagon and hexagon in defective tube and also for several molecular orientations with respect to the nanotube surface. The results showed that amino acids prefer to be physisorbed on the outer surface of the defected nanotube with different interaction strength following the hierarchy histidine > glycine > phenylalanine > cysteine. Comparing these findings with those obtained for perfect SWCNTs reveals that the adsorption energy of the amino acids increase for adsorption onto defected CNTs. The adsorption nature has also been evaluated by means of electronics structures analysis within the Mulliken population and DOS spectra for the interacting entities.

  9. Predicting Ligand Binding Sites on Protein Surfaces by 3-Dimensional Probability Density Distributions of Interacting Atoms

    Science.gov (United States)

    Jian, Jhih-Wei; Elumalai, Pavadai; Pitti, Thejkiran; Wu, Chih Yuan; Tsai, Keng-Chang; Chang, Jeng-Yih; Peng, Hung-Pin; Yang, An-Suei

    2016-01-01

    Predicting ligand binding sites (LBSs) on protein structures, which are obtained either from experimental or computational methods, is a useful first step in functional annotation or structure-based drug design for the protein structures. In this work, the structure-based machine learning algorithm ISMBLab-LIG was developed to predict LBSs on protein surfaces with input attributes derived from the three-dimensional probability density maps of interacting atoms, which were reconstructed on the query protein surfaces and were relatively insensitive to local conformational variations of the tentative ligand binding sites. The prediction accuracy of the ISMBLab-LIG predictors is comparable to that of the best LBS predictors benchmarked on several well-established testing datasets. More importantly, the ISMBLab-LIG algorithm has substantial tolerance to the prediction uncertainties of computationally derived protein structure models. As such, the method is particularly useful for predicting LBSs not only on experimental protein structures without known LBS templates in the database but also on computationally predicted model protein structures with structural uncertainties in the tentative ligand binding sites. PMID:27513851

  10. Concentration Dependences of the Surface Tension and Density of Solutions of Acetone-Ethanol-Water Systems at 293 K

    Science.gov (United States)

    Dadashev, R. Kh.; Dzhambulatov, R. S.; Mezhidov, V. Kh.; Elimkhanov, D. Z.

    2018-05-01

    Concentration dependences of the surface tension and density of solutions of three-component acetone-ethanol-water systems and the bounding binary systems at 273 K are studied. The molar volume, adsorption, and composition of surface layers are calculated. Experimental data and calculations show that three-component solutions are close to ideal ones. The surface tensions of these solutions are calculated using semi-empirical and theoretical equations. Theoretical equations qualitatively convey the concentration dependence of surface tension. A semi-empirical method based on the Köhler equation allows us to predict the concentration dependence of surface tension within the experimental error.

  11. A study of the rates of heat transfer and bubble site density for nucleate boiling on an inclined heating surface

    International Nuclear Information System (INIS)

    Bonamy, S.E.; Symons, J.G.

    1974-08-01

    Nucleate pool boiling of distilled water from an electrically heated surface at atmospheric pressure is studied for varying heating surface inclinations. The constants of the accepted boiling equation phi = K Tsup(B) and the Rohsenow Correlation Coefficient are found to be dependent on surface orientation. Convection cooling is observed to play a major role in pool boiling phenomena and causes large changes in the heat transfer rates for a given excess of temperature of the heated surface. Active nucleation site density is studied and found to be independent of surface inclination. Empirical relations are presented to provide an understanding of the effects of inclination on other boiling parameters. (author)

  12. Surface density and volume density measurements of chloroplast thylakoids in maize ( Zea mays L.) under chilling conditions

    Czech Academy of Sciences Publication Activity Database

    Kubínová, Lucie; Kutík, J.

    2007-01-01

    Roč. 45, č. 4 (2007), s. 481-488 ISSN 0300-3604 R&D Projects: GA AV ČR(CZ) IAA100110502; GA MŠk(CZ) LC06063 Grant - others:GA ČR(CZ) GA522/01/0846 Institutional research plan: CEZ:AV0Z50110509 Keywords : stereology * surface area * thylakoid membranes Subject RIV: EA - Cell Biology Impact factor: 0.976, year: 2007

  13. The role of surface charge density in cationic liposome-promoted dendritic cell maturation and vaccine-induced immune responses

    Science.gov (United States)

    Ma, Yifan; Zhuang, Yan; Xie, Xiaofang; Wang, Ce; Wang, Fei; Zhou, Dongmei; Zeng, Jianqiang; Cai, Lintao

    2011-05-01

    Cationic liposomes have emerged as a novel adjuvant and antigen delivery system to enhance vaccine efficacy. However, the role of surface charge density in cationic liposome-regulated immune responses has not yet been elucidated. In the present study, we prepared a series of DOTAP/DOPC cationic liposomes with different surface densities by incorporating varying amounts of DOPC (a neutral lipid) into DOTAP (a cationic lipid). The results showed that DOTAP/DOPC cationic liposome-regulated immune responses relied on the surface charge density, and might occur through ROS signaling. The liposomes with a relatively high charge density, such as DOTAP/DOPC 5 : 0 and 4 : 1 liposomes, potently enhanced dendritic cell maturation, ROS generaion, antigen uptake, as well as the production of OVA-specific IgG2a and IFN-γ. In contrast, low-charge liposomes, such as DOTAP/DOPC 1 : 4 liposome, failed to promote immune responses even at high concentrations, confirming that the immunoregulatory effect of cationic liposomes is mostly attributable to their surface charge density. Moreover, the DOTAP/DOPC 1 : 4 liposome suppressed anti-OVA antibody responses in vivo. Overall, maintaining an appropriate surface charge is crucial for optimizing the adjuvant effect of cationic liposomes and enhancing the efficacy of liposome-based vaccines.

  14. Impacts of mangrove density on surface sediment accretion, belowground biomass and biogeochemistry in Puttalam Lagoon, Sri Lanka

    Science.gov (United States)

    Phillips, D.H.; Kumara, M.P.; Jayatissa, L.P.; Krauss, Ken W.; Huxham, M.

    2017-01-01

    Understanding the effects of seedling density on sediment accretion, biogeochemistry and belowground biomass in mangrove systems can help explain ecological functioning and inform appropriate planting densities during restoration or climate change mitigation programs. The objectives of this study were to examine: 1) impacts of mangrove seedling density on surface sediment accretion, texture, belowground biomass and biogeochemistry, and 2) origins of the carbon (C) supplied to the mangroves in Palakuda, Puttalam Lagoon, Sri Lanka. Rhizophora mucronata propagules were planted at densities of 6.96, 3.26, 1.93 and 0.95 seedlings m−2along with an unplanted control (0 seedlings m−2). The highest seedling density generally had higher sediment accretion rates, finer sediments, higher belowground biomass, greatest number of fine roots and highest concentrations of C and nitrogen (N) (and the lowest C/N ratio). Sediment accretion rates, belowground biomass (over 1370 days), and C and N concentrations differed significantly between seedling densities. Fine roots were significantly greater compared to medium and coarse roots across all plantation densities. Sulphur and carbon stable isotopes did not vary significantly between different density treatments. Isotope signatures suggest surface sediment C (to a depth of 1 cm) is not derived predominantly from the trees, but from seagrass adjacent to the site.

  15. Effects of calcium phosphate coating to SLA surface implants by the ion-beam-assisted deposition method on self-contained coronal defect healing in dogs

    Energy Technology Data Exchange (ETDEWEB)

    Yoon, Heun-Joo; Song, Ji-Eun; Um, Yoo-Jung; Chae, Gyung Joon; Jung, Ui-Won; Kim, Chang-Sung; Choi, Seong-Ho [Department of Periodontology, Research Institute for Periodontal Regeneration, College of Dentistry, Yonsei University, 134 Shinchon-Dong, Seodaemun-gu, Seoul 120-752 (Korea, Republic of); Chung, Sung-Min [Dentium Co., Seoul (Korea, Republic of); Lee, In-Seop, E-mail: shchoi726@yuhs.a [Institute of Physics and Applied Physics, Atomic-scale Surface Science Research Center, Yonsei University, Seoul (Korea, Republic of)

    2009-08-15

    The aim of this study was to evaluate the healing of self-contained coronal defects on a sand-blasted, large-grit, acid-etched (SLA) surface implant, which had a calcium phosphate (CaP) coating applied by ion-beam-assisted deposition (IBAD). We also evaluated the effect of heating the coating to different temperatures. The CaP-coated SLA implants exhibited a slightly larger bone healing capacity in the self-contained coronal defect than SLA implants, indicating that combining SLA surface implants and a CaP coating by the IBAD method had synergistic effects on bone healing. There was no difference in the healing capacity between 350 deg. C and 450 deg. C heat treatment of the coating layer.

  16. The effect of surface defects in early caries assessment using quantitative light-induced fluorescence (QLF) and micro-digital-photography (MDP).

    Science.gov (United States)

    Meharry, M R; Dawson, D; Wefel, J S; Harless, J D; Kummet, C M; Xiao, X

    2012-11-01

    The purpose of this study was to consider the impact of surface defects on quantitative light-induced fluorescence (QLF) and micro-digital-photography (MDP) measures, in relationship to lesion depth. Simulated enamel carious lesions were developed on 45 extracted human teeth. Images of each tooth were captured with both QLF and MDP. The teeth were sectioned and lesion depth was measured with polarized light microscopy (PLM). Pearson correlations were computed using data from the 27 lesions which did not have surface loss, and then separately based upon the 18 lesions which did display surface loss. MDP variables ΔR and ΔX measure reflected light, whereas QLF variables ΔF and ΔQ measure fluorescence. A strong correlation was identified between lesion depth and ΔF (r=-0.765, pMDP measures. QLF measures ΔF and ΔQ were strongly correlated with lesion depth in lab-simulated lesions with no surface loss, but not among lesions with surface defects. The two MDP-associated measures, ΔR and ΔX, could not be said to differ significantly when lesions with and without surface defects were compared with lesion depth. Because intact lesions can be remineralized, accurate assessment of their status is imperative for caries treatment. Dental caries is still widely prevalent today. We now know that with early stage detection, remineralization can be accomplished. Being able to identify dental caries in its reversible stage (before physical surface loss) is paramount for the clinician to be able to treat the disease non-invasively. Copyright © 2012 Elsevier Ltd. All rights reserved.

  17. Mass balance of the Greenland ice sheet - a study of ICESat data, surface density and firn compaction modelling

    DEFF Research Database (Denmark)

    Sørensen, L. S.; Simonsen, Sebastian Bjerregaard; Nielsen, K.

    2010-01-01

    in estimating the mass balance of the Greenland ice sheet. We find firn dynamics and surface densities to be important factors in deriving the mass loss from remote sensing altimetry. The volume change derived from ICESat data is corrected for firn compaction, vertical bedrock movement and an intercampaign...... elevation bias in the ICESat data. Subsequently, the corrected volume change is converted into mass change by surface density modelling. The firn compaction and density models are driven by a dynamically downscaled simulation of the HIRHAM5 regional climate model using ERA-Interim reanalysis lateral......ICESat has provided surface elevation measurements of the ice sheets since the launch in January 2003, resulting in a unique data set for monitoring the changes of the cryosphere. Here we present a novel method for determining the mass balance of the Greenland ice sheet derived from ICESat...

  18. Ambient-temperature diffusion and gettering of Pt atoms in GaN with surface defect region under 60Co gamma or MeV electron irradiation

    Science.gov (United States)

    Hou, Ruixiang; Li, Lei; Fang, Xin; Xie, Ziang; Li, Shuti; Song, Weidong; Huang, Rong; Zhang, Jicai; Huang, Zengli; Li, Qiangjie; Xu, Wanjing; Fu, Engang; Qin, G. G.

    2018-01-01

    Generally, the diffusion and gettering of impurities in GaN needs high temperature. Calculated with the ambient-temperature extrapolation value of the high temperature diffusivity of Pt atoms in GaN reported in literature, the time required for Pt atoms diffusing 1 nm in GaN at ambient temperature is about 19 years. Therefore, the ambient-temperature diffusion and gettering of Pt atoms in GaN can hardly be observed. In this work, the ambient-temperature diffusion and gettering of Pt atoms in GaN is reported for the first time. It is demonstrated by use of secondary ion mass spectroscopy that in the condition of introducing a defect region on the GaN film surface by plasma, and subsequently, irradiated by 60Co gamma-ray or 3 MeV electrons, the ambient-temperature diffusion and gettering of Pt atoms in GaN can be detected. It is more obvious with larger irradiation dose and higher plasma power. With a similar surface defect region, the ambient-temperature diffusion and gettering of Pt atoms in GaN stimulated by 3 MeV electron irradiation is more marked than that stimulated by gamma irradiation. The physical mechanism of ambient-temperature diffusion and gettering of Pt atoms in a GaN film with a surface defect region stimulated by gamma or MeV electron irradiation is discussed.

  19. Experimental study on magnetically insulated transmission line electrode surface evolution process under MA/cm current density

    International Nuclear Information System (INIS)

    Zhang, PengFei; Qiu, Aici; Hu, Yang; Yang, HaiLiang; Sun, Jiang; Wang, Liangping; Cong, Peitian

    2016-01-01

    The design of high-current density magnetically insulated transmission line (MITL) is a difficult problem of current large-scale Z-pinch device. In particular, a thorough understanding of the MITL electrode surface evolution process under high current density is lacking. On the “QiangGuang-I” accelerator, the load area possesses a low inductance short-circuit structure with a diameter of 2.85 mm at the cathode, and three reflux columns with a diameter of 3 mm and uniformly distributed circumference at the anode. The length of the high density MITL area is 20 mm. A laser interferometer is used to assess and analyze the state of the MITL cathode and anode gap, and their evolution process under high current density. Experimental results indicate that evident current loss is not observed in the current density area at pulse leading edge, and peak when the surface current density reaches MA/cm. Analysis on electrode surface working conditions indicates that when the current leading edge is at 71.5% of the peak, the total evaporation of MITL cathode structure can be realized by energy deposition caused by ohmic heating. The electrode state changes, and diffusion conditions are reflected in the laser interferometer image. The MITL cathode area mainly exists in metal vapor form. The metal vapor density in the cathode central region is higher than the upper limit of laser penetration density (∼4 × 10 21 /cm 3 ), with an expansion velocity of ∼0.96 km/s. The metal vapor density in the electrode outer area may lead to evident distortion of fringes, and its expansion velocity is faster than that in the center area (1.53 km/s).

  20. Extracting Extensor Digitorum Communis Activation Patterns using High-Density Surface Electromyography

    Directory of Open Access Journals (Sweden)

    Xiaogang eHu

    2015-10-01

    Full Text Available The extensor digitorum communis muscle plays an important role in hand dexterity during object manipulations. This multi-tendinous muscle is believed to be controlled through separate motoneuron pools, thereby forming different compartments that control individual digits. However, due to the complex anatomical variations across individuals and the flexibility of neural control strategies, the spatial activation patterns of the extensor digitorum communis compartments during individual finger extension have not been fully tracked under different task conditions.The objective of this study was to quantify the global spatial activation patterns of the extensor digitorum communis using high-density (7×9 surface electromyogram (EMG recordings. The muscle activation map (based on the root mean square of the EMG was constructed when subjects performed individual four finger extensions at the metacarpophalangeal joint, at different effort levels and under different finger constraints (static and dynamic. Our results revealed distinct activation patterns during individual finger extensions, especially between index and middle finger extensions, although the activation between ring and little finger extensions showed strong covariance. The activation map was relatively consistent at different muscle contraction levels and for different finger constraint conditions. We also found that distinct activation patterns were more discernible in the proximal-distal direction than in the radial-ulnar direction. The global spatial activation map utilizing surface grid EMG of the extensor digitorum communis muscle provides information for localizing individual compartments of the extensor muscle during finger extensions. This is of potential value for identifying more selective control input for assistive devices. Such information can also provide a basis for understanding hand impairment in individuals with neural disorders.

  1. Surface Ligand Density of Antibiotic-Nanoparticle Conjugates Enhances Target Avidity and Membrane Permeabilization of Vancomycin-Resistant Bacteria.

    Science.gov (United States)

    Hassan, Marwa M; Ranzoni, Andrea; Phetsang, Wanida; Blaskovich, Mark A T; Cooper, Matthew A

    2017-02-15

    Many bacterial pathogens have now acquired resistance toward commonly used antibiotics, such as the glycopeptide antibiotic vancomycin. In this study, we show that immobilization of vancomycin onto a nanometer-scale solid surface with controlled local density can potentiate antibiotic action and increase target affinity of the drug. Magnetic nanoparticles were conjugated with vancomycin and used as a model system to investigate the relationship between surface density and drug potency. We showed remarkable improvement in minimum inhibitory concentration against vancomycin-resistant strains with values of 13-28 μg/mL for conjugated vancomycin compared to 250-4000 μg/mL for unconjugated vancomycin. Higher surface densities resulted in enhanced affinity toward the bacterial target compared to that of unconjugated vancomycin, as measured by a competition experiment using a surrogate ligand for bacterial Lipid II, N-Acetyl-l-Lys-d-Ala-d-Ala. High density vancomycin nanoparticles required >64 times molar excess of ligand (relative to the vancomycin surface density) to abrogate antibacterial activity compared to only 2 molar excess for unconjugated vancomycin. Further, the drug-nanoparticle conjugates caused rapid permeabilization of the bacterial cell wall within 2 h, whereas no effect was seen with unconjugated vancomycin, suggesting additional modes of action for the nanoparticle-conjugated drug. Hence, immobilization of readily available antibiotics on nanocarriers may present a general strategy for repotentiating drugs that act on bacterial membranes or membrane-bound targets but have lost effectiveness against resistant bacterial strains.

  2. Infrared spectroscopy and density functional theory investigation of calcite, chalk, and coccoliths-do we observe the mineral surface?

    DEFF Research Database (Denmark)

    Andersson, Martin Peter; Hem, Caroline Piper; Schultz, Logan Nicholas

    2014-01-01

    broadening from macroscopic dielectric effects. We detect water adsorbed on the high surface area synthetic calcite, which permits observation of the chemistry of thin liquid films on calcite using transmission infrared spectroscopy. The combination of infrared spectroscopy and density functional theory also...... asymmetric for the coccoliths and the synthetic calcite prepared using the carbonation method. It can be very well fitted by two peaks: a narrow Lorenzian at lower frequency and a broader Gaussian at higher frequency. These two samples both have a high specific surface area. Density functional theory...

  3. Density functional theory calculations and molecular dynamics simulations of the adsorption of biomolecules on graphene surfaces.

    Science.gov (United States)

    Qin, Wu; Li, Xin; Bian, Wen-Wen; Fan, Xiu-Juan; Qi, Jing-Yao

    2010-02-01

    There is increasing attention in the unique biological and medical properties of graphene, and it is expected that biomaterials incorporating graphene will be developed for the graphene-based drug delivery systems and biomedical devices. Despite the importance of biomolecules-graphene interactions, a detailed understanding of the adsorption mechanism and features of biomolecules onto the surfaces of graphene is lacking. To address this, we have performed density functional theory (DFT) and molecular dynamics (MD) methods exploring the adsorption geometries, adsorption energies, electronic band structures, adsorption isotherms, and adsorption dynamics of l-leucine (model biomolecule)/graphene composite system. DFT calculations confirmed the energetic stability of adsorption model and revealed that electronic structure of graphene can be controlled by the adsorption direction of l-leucine. MD simulations further investigate the potential energy and van der Waals energy for the interaction processes of l-leucine/graphene system at different temperatures and pressures. We find that the van der Waals interaction between the l-leucine and the graphene play a dominant role in the adsorption process under a certain range of temperature and pressure, and the l-leucine molecule could be adsorbed onto graphene spontaneously in aqueous solution.

  4. Determination of surface charge density of α-alumina by acid-base titration

    Directory of Open Access Journals (Sweden)

    Justin W. Ntalikwa

    2007-04-01

    Full Text Available The surface charge density (σo of colloidal alpha alumina suspended in various 1:1 electrolytes was measured using acid-base titration. An autotitrator capable of dispensing accurately 25 plus or minus 0.1 μL of titrant was used. The pH and temperature in the titration cell were monitored using single junction electrodes and platinum resistance thermometers, respectively. A constant supply of nitrogen gas in the cell was used to maintain inert conditions. The whole set up was interfaced with a computer for easy data acquisition. It was observed that the material exhibits a point of zero charge (PZC, this occurred at pH of 7.8 plus or minus 0.1, 7.6 plus or minus 0.2, 8.5 plus or minus 0.1, 8.3 plus or minus 0.1 for NaCl, NaNO3, CsCl and CsNO3 systems, respectively. It was also observed that below PZC, σo increases with increase in electrolyte concentration (Co whereas above PZC, σo decreases with increase in Co. It was concluded that σo of this material is a function of pH and Co and that its polarity can be varied through zero by varying these parameters.

  5. Normalised Mutual Information of High-Density Surface Electromyography during Muscle Fatigue

    Directory of Open Access Journals (Sweden)

    Adrian Bingham

    2017-12-01

    Full Text Available This study has developed a technique for identifying the presence of muscle fatigue based on the spatial changes of the normalised mutual information (NMI between multiple high density surface electromyography (HD-sEMG channels. Muscle fatigue in the tibialis anterior (TA during isometric contractions at 40% and 80% maximum voluntary contraction levels was investigated in ten healthy participants (Age range: 21 to 35 years; Mean age = 26 years; Male = 4, Female = 6. HD-sEMG was used to record 64 channels of sEMG using a 16 by 4 electrode array placed over the TA. The NMI of each electrode with every other electrode was calculated to form an NMI distribution for each electrode. The total NMI for each electrode (the summation of the electrode’s NMI distribution highlighted regions of high dependence in the electrode array and was observed to increase as the muscle fatigued. To summarise this increase, a function, M(k, was defined and was found to be significantly affected by fatigue and not by contraction force. The technique discussed in this study has overcome issues regarding electrode placement and was used to investigate how the dependences between sEMG signals within the same muscle change spatially during fatigue.

  6. Impact of land cover and population density on land surface temperature: case study in Wuhan, China

    Science.gov (United States)

    Li, Lin; Tan, Yongbin; Ying, Shen; Yu, Zhonghai; Li, Zhen; Lan, Honghao

    2014-01-01

    With the rapid development of urbanization, the standard of living has improved, but changes to the city thermal environment have become more serious. Population urbanization is a driving force of residential expansion, which predominantly influences the land surface temperature (LST). We obtained the land covers and LST maps of Wuhan from Landsat-5 images in 2000, 2002, 2005, and 2009, and discussed the distribution of land use/cover change and LST variation, and we analyzed the correlation between population distribution and LST values in residential regions. The results indicated massive variation of land cover types, which was shown as a reduction in cultivatable land and the expansion of building regions. High-LST regions concentrated on the residential and industrial areas with low vegetation coverage. In the residential region, the population density (PD) had effects on the LST values. Although the area or variation of residential regions was close, lower PD was associated with lower mean LST or LST variation. Thus, decreasing the high-LST regions concentration by reducing the PD may alleviate the urban heat island effect on the residential area. Taken together, these results can provide supports for urban planning projects and studies on city ecological environments.

  7. Pyrolysis of low density polyethylene waste in subcritical water optimized by response surface methodology.

    Science.gov (United States)

    Wong, S L; Ngadi, N; Amin, N A S; Abdullah, T A T; Inuwa, I M

    2016-01-01

    Pyrolysis of low density polyethylene (LDPE) waste from local waste separation company in subcritical water was conducted to investigate the effect of reaction time, temperature, as well as the mass ratio of water to polymer on the liquid yield. The data obtained from the study were used to optimize the liquid yield using response surface methodology. The range of reaction temperature used was 162-338°C, while the reaction time ranged from 37 min to 143 min, and the ratio of water to polymer ranged from 1.9 to 7.1. It was found that pyrolysis of LDPE waste in subcritical water produced hydrogen, methane, carbon monoxide and carbon dioxide, while the liquid product contained alkanes and alkenes with 10-50 carbons atoms, as well as heptadecanone, dichloroacetic acid and heptadecyl ester. The optimized conditions were 152.3°C, reaction time of 1.2 min and ratio of water solution to polymer of 32.7, with the optimum liquid yield of 13.6 wt% and gases yield of 2.6 wt%.

  8. Modeling the Electric Potential and Surface Charge Density Near Charged Thunderclouds

    Science.gov (United States)

    Neel, Matthew Stephen

    2018-03-01

    Thundercloud charge separation, or the process by which the bottom portion of a cloud gathers charge and the top portion of the cloud gathers the opposite charge, is still not thoroughly understood. Whatever the mechanism, though, a charge separation definitely exists and can lead to electrostatic discharge via cloud-to-cloud lightning and cloud-to-ground lightning. We wish to examine the latter form, in which upward leaders from Earth connect with downward leaders from the cloud to form a plasma channel and produce lightning. Much of the literature indicates that the lower part of a thundercloud becomes negatively charged while the upper part becomes positively charged via convective charging, although the opposite polarity can certainly exist along with various, complex intra-cloud currents. It is estimated that >90% of cloud-to-ground lightning is "negative lightning," or the flow of charges from the bottom of the cloud, while the remaining the flow of charges from the top of the cloud. We wish to understand the electric potential surrounding charged thunderclouds as well as the resulting charge density on the surface of Earth below them. In this paper we construct a simple and adaptable model that captures the very basic features of the cloud/ground system and that exhibits conditions favorable for both forms of lightning. In this way, we provide a practical application of electrostatic dipole physics as well as the method of images that can serve as a starting point for further modeling and analysis by students.

  9. Adsorption and activation of methane and methanol on Pt(100) surface: a density functional study

    International Nuclear Information System (INIS)

    Moussounda, P.S.

    2006-11-01

    The activation of methane (CH 4 ) and methanol (CH 3 OH) on Pt(100) surface has been investigated using density functional theory calculations based on plane-wave basis and pseudo-potential. We optimised CH 4 /Pt(100) system. The calculated adsorption energies over the top, bridge and hollow sites are small, weakly dependent on the molecular orientation. The nature of the CH 4 -Pt interaction was examined through the electronic structure changes. The adsorption of methyl (CH 3 ) and hydrogen (H) and the co-adsorption of CH 3 +H were also calculated. From these results, we examined the dissociation of CH 4 to CH 3 +H, and the activation energies found are in good agreement with the experimental and theoretical values. The activation of CH 3 OH/Pt(100) has been studied. All the sites have almost the same adsorption energy. The adsorption of oxygen (O) and the co-adsorption of CH 4 and O were also examined. In addition, the formation of CH 3 OH assuming a one-step mechanism step via the co-adsorption of CH 4 +O has been studied and the barrier height was found to be high. (authors)

  10. Birth Defects

    Science.gov (United States)

    A birth defect is a problem that happens while a baby is developing in the mother's body. Most birth defects happen during the first 3 months of ... in the United States is born with a birth defect. A birth defect may affect how the ...

  11. Influence of defects on the adhesion of transition metals on non-polar MgO(001) surface: comparative theoretical analysis

    International Nuclear Information System (INIS)

    Zhukovskii, Yu.F.; Kotomin, E.A.

    2004-01-01

    Full text: First principles simulations were performed for noble (Ag) and transition (Cu) atoms adsorbed on regular and defective MgO(001) substrate [1]. Both metal atoms and surface O vacancies (F s centers) were distributed uniformly with one Ag (Cu) atom or F 2 defect per 2x2 surface supercell. Surface O 2- ions are the energetically more preferable for metal atom adsorption on a regular substrate as compared to Mg 2+ ions. The nature of the interaction between Ag or Cu adatoms and a defectless MgO substrate is physisorption (despite the difference in the adsorption energies: 0.62 eV vs. 0.39 eV per Cu and Ag adatom, respectively). Above the F s centers, metal atoms are bounded much stronger as compared with the regular O 2- sites (2.4 eV vs. 2.1 eV per Cu and Ag adatoms, respectively). This is accompanied by a substantial charge transfer towards each adatom (Δq Cu = 0.41 e and Δq Ag = 0.32 e) as well as a formation of partly covalent Me-F s bonds across the interface (Mulliken bond populations p Cu-F s = 0.25 e and p Ag-F s = 0.33 e). Thus, adsorption of transition metal atom on the defective MgO(001) substrate clearly indicates a strong electrostatic bonding because of the considerable interfacial charge redistribution. [1] Yu.F. Zhukovskii, E.A. Kotomin, and G. Borstel, Adsorption of single Ag and Cu atoms on regular and defective MgO(001) substrates: an ab initio study - Vacuum, 73 (2004) in press

  12. Membrane effects of Vitamin E deficiency: bioenergetic and surface-charge-density studies of skeletal muscle and liver mitochondria

    Energy Technology Data Exchange (ETDEWEB)

    Quintanilha, A.T.; Packer, L.; Szyszlo Davies, J.M.; Racanelli, T.L.; Davies, K.J.A.

    1981-12-01

    Vitamin E (dl-..cap alpha..-tocopherol) deficiency in rats increased the sensitivity of liver and muscle mitochondria to damage during incubation at various temperatures, irradiation with visible light, or steady state respiration with substrates. In all cases, vitamin E deficient mitochondria exhibited increased lipid peroxidation, reduced transmembrane potential, decreased respiratory coupling, and lower rates of electron transport, compared to control mitochondria. Muscle mitochondria always showed greater negative inner membrane surface charge density, and were also more sensitive to damage than were liver mitochondria. Vitamin E deficient mitochondria also showed slightly more negative inner membrane surface charge density compared to controls. The relationship between greater negative surface potential and increased sensitivity to damage observed, provides for a new and sensitive method to further probe the role of surface charge in membrane structure and function. Implications of these new findings for the well known human muscle myopathies and those experimentally induced by Vitamin E deficiency in animals, are discussed.

  13. Microwave modification of surface hydroxyl density for g-C3N4 with enhanced photocatalytic activity

    Science.gov (United States)

    An, Na; Zhao, Yang; Mao, Zhiyong; Agrawal, Dinesh Kumar; Wang, Dajian

    2018-03-01

    Microwave modification was performed on graphitic carbon nitride (g-C3N4) photocatalysts to tail the surface hydroxyl content for enhanced photocatalytic activity in this work. The influence of microwave heating on the surface hydroxyl density was investigated by a suite of characterization methods. The microwave treated g-C3N4 (MT-g-C3N4) delivered a higher photocatalytic activity in degradation of Rhodamine B (RhB) under visible light irradiation than pristine g-C3N4 due to its improved separation efficiency of photogenerated charge carries and promoted absorption capacity of RhB reactants on surface, which resulted from the increased surface hydroxyl density induced by microwave treatment. This study provides a simple and convenient method to modify g-C3N4 materials with enhanced photocatalytic activity for the potential application in photocatalytic elimination of environmental pollutants.

  14. Potential energy surface of the reaction of imidazole with peroxynitrite: Density functional theory study

    Science.gov (United States)

    Gogonea, Valentin

    This article presents a theoretical investigation of the reaction mechanism of imidazole nitration by peroxynitrite using density functional theory calculations. Understanding this reaction mechanism will help in elucidating the mechanism of guanine nitration by peroxynitrite, which is one of the assumed chemical pathways for damaging DNA in cells. This work focuses on the analysis of the potential energy surface (PES) for this reaction in the gas phase. Calculations were carried out using Hartree-Fock (HF) and density functional theory (DFT) Hamiltonians with double-zeta basis sets ranging from 6-31G(d) to 6-31++G(d,p), and the triple-zeta basis set 6-311G(d). The computational results reveal that the reaction of imidazole with peroxynitrite in gas phase produces the following species: (i) hydroxide ion and 2-nitroimidazole, (ii) hydrogen superoxide ion and 2-nitrosoimidazole, and (iii) water and 2-nitroimidazolide. The rate-determining step is the formation of a short-lived intermediate in which the imidazole C2 carbon is covalently bonded to peroxynitrite nitrogen. Three short-lived intermediates were found in the reaction path. These intermediates are involved in a proton-hopping transport from C2 carbon to the terminal oxygen of the OO moiety of peroxynitrite via the nitroso (ON) oxygen. Both HF and DFT calculations (using the Becke3-Lee-Yang-Parr functional) lead to similar reaction paths for proton transport, but the landscape details of the PES for HF and DFT calculations differ. This investigation shows that the reaction of imidazole with peroxynitrite produces essentially the same types of products (nitro- and nitroso-) as observed experimentally in the reaction of guanine with peroxynitrite, which makes the former reaction a good model to study by computation the essential characteristics of the latter reaction. Nevertheless, the computationally determined activation energy for imidazole nitration by peroxynitrite in the gas phase is 84.1 kcal

  15. Evolution effects of the copper surface morphology on the nucleation density and growth of graphene domains at different growth pressures

    Science.gov (United States)

    Hedayat, Seyed Mahdi; Karimi-Sabet, Javad; Shariaty-Niassar, Mojtaba

    2017-03-01

    In this work, we study the influence of the surface morphology of the catalytic copper substrate on the nucleation density and the growth rate of graphene domains at low and atmospheric pressure chemical vapor deposition (LPCVD and APCVD) processes. In order to obtain a wide range of initial surface morphology, precisely controlled electropolishing methods were developed to manipulate the roughntreess value of the as-received Cu substrate (RMS = 30 nm) to ultra-rough (RMS = 130 nm) and ultra-smooth (RMS = 2 nm) surfaces. The nucleation and growth of graphene domains show obviously different trends at LPCVD and APCVD conditions. In contrast to APCVD condition, the nucleation density of graphene domains is almost equal in substrates with different initial roughness values at LPCVD condition. We show that this is due to the evolution of the surface morphology of the Cu substrate during the graphene growth steps. By stopping the surface sublimation of copper substrate in a confined space saturated with Cu atoms, the evolution of the Cu surface was impeded. This results in the reduction of the nucleation density of graphene domains up to 24 times in the pre-smoothed Cu substrates at LPCVD condition.

  16. Insertion torques influenced by bone density and surface roughness of HA–TiO{sub 2} coatings

    Energy Technology Data Exchange (ETDEWEB)

    Cheng, T.; Chen, Y.; Nie, X., E-mail: xnie@uwindsor.ca

    2013-12-31

    Bio-ceramic TiO{sub 2} coatings containing calcium (Ca) and phosphorous (P) were deposited onto Ti–6Al–4V alloy screws using plasma electrolytic oxidation (PEO) processes in an alkaline electrolyte with hydroxyapatite (HA) suspension. Coating on each screw had different surface roughness and morphology. Insertion torque (IT) of the coated screws in low (10 pcf, pounds per cubic feet), medium–high (20 pcf), and high (40 pcf) density of artificial bones was measured in comparison with that of the uncoated and sandblasted screws having similar surface roughness. Higher insertion torques and final seating torques were obtained in the coated screws which may result in less micro-movement during the primary implantation stage and thus lower the risk of implant failure. Scanning electron microscopy (SEM) analysis indicated that all coatings still adhesively remained on the screw surfaces after inserted into the bones with different densities. The relationship between coefficient of friction and surface roughness was also addressed to better understand the results of insertion torque. It was found that a lower density bone (similar to aged bone) would need a surface-rougher coated screw to achieve a high torque while a high density bone can have a wide range of selections for surface roughness of the screw. - Highlights: • The insertion torque of PEO-coated screws is higher than machined and sandblasting implants. • Lower density bone needs a rougher coated implant to increase the insertion torque. • The composite HA–TiO{sub 2} coating could benefit dental implants in both primary and secondary stability stages.

  17. Evolution of Mars’ Northern Polar Seasonal CO2 deposits: variations in surface brightness and bulk density

    Science.gov (United States)

    Mount, Christopher P.; Titus, Timothy N.

    2015-01-01

    Small scale variations of seasonal ice are explored at different geomorphic units on the Northern Polar Seasonal Cap (NPSC). We use seasonal rock shadow measurements, combined with visible and thermal observations, to calculate density over time. The coupling of volume density and albedo allows us to determine the microphysical state of the seasonal CO2 ice. We find two distinct endmembers across the NPSC: 1) Snow deposits may anneal to form an overlying slab layer that fractures. These low density deposits maintain relatively constant densities over springtime. 2) Porous slab deposits likely anneal rapidly in early spring and fracture in late spring. These high density deposits dramatically increase in density over time. The endmembers appear to be correlated with latitude.

  18. Catalyst-Free Conjugation and In Situ Quantification of Nanoparticle Ligand Surface Density Using Fluorogenic Cu-Free Click Chemistry

    DEFF Research Database (Denmark)

    Jølck, Rasmus Irming; Sun, Honghao; Berg, Rolf Henrik

    2011-01-01

    A highly efficient method for functionalizing nanoparticles and directly quantifying conjugation efficiency and ligand surface density has been developed. Attachment of 3-azido-modifed RGD-peptides to PEGylated liposomes was achieved by using Cu-free click conditions. Upon coupling a fluorophore ...

  19. Effects of post heat-treatment on surface characteristics and adhesive bonding performance of medium density fiberboard

    Science.gov (United States)

    Nadir Ayrilimis; Jerrold E. Winandy

    2009-01-01

    A series of commercially manufactured medium density fiberboard (MDF) panels were exposed to a post-manufacture heat-treatment at various temperatures and durations using a hot press and just enough pressure to ensure firm contact between the panel and the press platens. Post-manufacture heat-treatment improved surface roughness of the exterior MDF panels. Panels...

  20. The galactic disk surface mass density and the Galactic force K(z) at z = 1.1 kiloparsecs

    International Nuclear Information System (INIS)

    Kuijken, K.; Gilmore, G.

    1991-01-01

    A set of distance and velocity data previously obtained and analyzed is rediscussed to determine the surface mass density of the Galactic disk. These data reliably determine the integral surface mass density of all (disk + halo) Galactic components within 1.1 kpc from the Galactic plane near the sun to be 71 + or 6 solar masses/sq pc, independent of the disk/halo ratio. Determination of the fraction of this total mass which is distributed in the Galactic disk and the fraction which is associated with an extended halo remains highly model-dependent. The best available estimate of the relative contributions of disk mass and halo mass to the local integral surface density, obtained from modeling of the Galactic rotation curve, yields a surface mass density of 48 + or - 9 solar masses/sq pc for mass associated with the Galactic disk near the sun. The corresponding mass of identified disk matter is 48 + or - 8 solar masses/sq pc. 7 refs

  1. Density Functional Theory Study of Chemical Sensing on Surfaces of Single-Layer MOS2 and Graphene (Postprint)

    Science.gov (United States)

    2014-04-22

    Surface contour plots of charge densities for graphene and MoS2 adsorbed on SiO2 plotted along a plane passing through the center of (a) car- bon of...graphene, silicon, and oxygen atoms and (b) molybdenum, sulfur, sil- icon , and oxygen atoms. 164302-6 F. Mehmood and R. Pachter J. Appl. Phys. 115, 164302

  2. The use of surface power for characterisation of structure-borne sound sources of low modal density

    DEFF Research Database (Denmark)

    Ohlrich, Mogens

    1996-01-01

    The use of the surface power methods for source characterisaiton of vibrating machinery of low modal density is investigated in this paper. It was demonstrated by Ohlrich and Larsen that this relatively simple, but very useful measurement technique for quantifying the vibratory strength...... of machinery, is very suitable in cases of high modal density, especially with respect to overall evaluation of machinery vibration characteristics and for estimation of the power produced by internal source mechanisms of the machine. Thus, it is envisaged that the method can be used in the development stage...... of new machines, in comparison studies of different machines, and in factory quality control to ensure that vibro-acoustic specifications are met. Carefully controlled experiments with an instrumented 3/4-scale structural model of a helicopter gearbox of low modal density, show that the surface power...

  3. Diffusion of Cd and Te adatoms on CdTe(111 surfaces: A computational study using density functional theory

    Directory of Open Access Journals (Sweden)

    Ebadollah Naderi

    2015-01-01

    Full Text Available CdTe is one of the most promising semiconductor for thin-film based solar cells. Here we report a computational study of Cd and Te adatom diffusion on the CdTe (111 A-type (Cd terminated and B-type (Te terminated surfaces and their migration paths. The atomic and electronic structure calculations are performed under the DFT formalism and climbing Nudge Elastic Band (cNEB method has been applied to evaluate the potential barrier of the Te and Cd diffusion. In general the minimum energy site on the surface is labeled as Aa site. In case of Te and Cd on B-type surface, the sub-surface site (a site just below the top surface is very close in energy to the A site. This is responsible for the subsurface accumulation of adatoms and therefore, expected to influence the defect formation during growth. The diffusion process of adatoms is considered from Aa (occupied to Aa (empty site at the nearest distance. We have explored three possible migration paths for the adatom diffusion. The adatom surface interaction is highly dependent on the type of the surface. Typically, Te interaction with both type (5.2 eV for A-type and 3.8 eV for B-type is stronger than Cd interactions(2.4 eV for B-type and 0.39 eV for A-type. Cd interaction with the A-type surface is very weak. The distinct behavior of the A-type and B-type surfaces perceived in our study explain the need of maintaining the A-type surface during growth for smooth and stoichiometric growth.

  4. Defect study of Cu2ZnSn(SxSe1-x)4 thin film absorbers using photoluminescence and modulated surface photovoltage spectroscopy

    Science.gov (United States)

    Lin, Xianzhong; Ennaoui, Ahmed; Levcenko, Sergiu; Dittrich, Thomas; Kavalakkatt, Jaison; Kretzschmar, Steffen; Unold, Thomas; Lux-Steiner, Martha Ch.

    2015-01-01

    Defect states in Cu2ZnSn(SxSe1-x)4 thin films with x = 0.28, 0.36, and 1 were studied by combining photoluminescence (PL) and modulated surface photovoltage (SPV) spectroscopy. A single broad band emission in the PL spectra was observed and can be related to quasi-donor-acceptor pair transitions. The analysis of the temperature dependent quenching of the PL band (x = 0.28, 0.36, and 1) and SPV (x = 0.28) signals resulted in activation energies below 150 meV for PL and about 90 and 300 meV for SPV. Possible intrinsic point defects that might be associated with these observed activation energies are discussed.

  5. Methane formation from the hydrogenation of carbon dioxide on Ni(110) surface--a density functional theoretical study.

    Science.gov (United States)

    Bothra, Pallavi; Periyasamy, Ganga; Pati, Swapan K

    2013-04-21

    The complete hydrogenation mechanisms of CO2 are explored on Ni(110) surface catalyst using density functional theory. We have studied the possible hydrogenation mechanism to form product methane from the stable adsorption-co-adsorption intermediates of CO2 and H2 on Ni(110) surface. Our computations clearly elucidate that the mechanism for the formation of methyl, methoxy and methane moieties from carbon dioxide on the nickel catalyst. Moreover, our studies clearly show that the methane formation via hydroxyl carbonyl intermediate requires a lower energy barrier than via carbon monoxide and formate intermediates on the Ni(110) surface.

  6. Observation of 3D defect mediated dust acoustic wave turbulence with fluctuating defects and amplitude hole filaments

    International Nuclear Information System (INIS)

    Chang, Mei-Chu; Tsai, Ya-Yi; I, Lin

    2013-01-01

    We experimentally demonstrate the direct observation of defect mediated wave turbulence with fluctuating defects and low amplitude hole filaments, from a 3D self-excited plane dust acoustic wave in a dusty plasma by reducing dissipation. The waveform undulation is found to be the origin for the amplitude and the phase modulations of the local dust density oscillation, the broadening of the sharp peaks in the frequency spectrum, and the fluctuating defects. The corrugated wave crest surface also causes the observed high and low density patches in the transverse (xy) plane. Low oscillation amplitude spots (holes) share the same positions with the defects. Their trajectories in the xyt space appear in the form of chaotic filaments without long term predictability, through uncertain pair generation, propagation, and pair annihilation

  7. Verification of surface contamination density standard using clearance automatic laser inspection system for objects from a nuclear power plant

    International Nuclear Information System (INIS)

    Sasaki, Michiya; Ogino, Haruyuki; Ichiji, Takeshi; Hattori, Takatoshi

    2008-01-01

    In the clearance level inspection in Japan, it is necessary to indicate that the activity level of the target object must be less than not only the clearance levels, but also the surface contamination density standards. The classification measurements for these two standards have been performed separately, and the GM survey meters based on beta-ray measurement have mainly been used for surface contamination density measurement so far. Recently the Clearance Automatic Laser Inspection System, named CLALIS, has been developed to estimate the low-level activity concentration. This system consists of 3-dimensional laser scanner for shape measurement and eight large NE102A plastic scintillation detectors for gamma-ray measurement, and it has been clarified that the CLALIS has adequate detection ability for clearance measurement of both metal scraps and concrete debris. In this study, we compared the surface contamination densities for a number of actual contaminated and non-contaminated objects generated inside from the radiation controlled area at the Kashiwazaki-Kariwa nuclear power station by using the CLALIS and the GM survey meter. As a result, since CLALIS could detect the surface contamination as well as the GM survey meter for all measurement targets, it was revealed that CLALIS can rationally achieve clearance level inspection in a single radiation measurement. The practicality of CLALIS in view of the detection limit and processing time was discussed by comparison with the usual radiation monitors for surface contamination measurement. (author)

  8. Determination of the extinction factor in function of the density of dislocations; Determinacion del factor de extincion en funcion de la densidad de dislocaciones

    Energy Technology Data Exchange (ETDEWEB)

    Macias B, L.R

    1991-12-15

    There are exist three basic types of crystalline lattice defects: point, line (or dislocations) and surface defects. Such defects may be incorporated intentionally to produce desired mechanical and physical properties. This report presents a FORTRAN language program to calculate the extinction factor in samples of polycrystalline copper as function of the dislocations density. (Author)

  9. Controlled atom transfer radical polymerization of MMA onto the surface of high-density functionalized graphene oxide.

    Science.gov (United States)

    Kumar, Mukesh; Chung, Jin Suk; Hur, Seung Hyun

    2014-01-01

    We report on the grafting of poly(methyl methacrylate) (PMMA) onto the surface of high-density functionalized graphene oxides (GO) through controlled radical polymerization (CRP). To increase the density of surface grafting, GO was first diazotized (DGO), followed by esterification with 2-bromoisobutyryl bromide, which resulted in an atom transfer radical polymerization (ATRP) initiator-functionalized DGO-Br. The functionalized DGO-Br was characterized by X-ray photoelectron spectroscopy (XPS), Raman, and XRD patterns. PMMA chains were then grafted onto the DGO-Br surface through a 'grafting from' technique using ATRP. Gel permeation chromatography (GPC) results revealed that polymerization of methyl methacrylate (MMA) follows CRP. Thermal studies show that the resulting graphene-PMMA nanocomposites have higher thermal stability and glass transition temperatures (T g) than those of pristine PMMA.

  10. Meltwater storage in low-density near-surface bare ice in the Greenland ice sheet ablation zone

    Directory of Open Access Journals (Sweden)

    M. G. Cooper

    2018-03-01

    Full Text Available We document the density and hydrologic properties of bare, ablating ice in a mid-elevation (1215 m a.s.l. supraglacial internally drained catchment in the Kangerlussuaq sector of the western Greenland ice sheet. We find low-density (0.43–0.91 g cm−3, μ = 0.69 g cm−3 ice to at least 1.1 m depth below the ice sheet surface. This near-surface, low-density ice consists of alternating layers of water-saturated, porous ice and clear solid ice lenses, overlain by a thin (< 0.5 m, even lower density (0.33–0.56 g cm−3, μ = 0.45 g cm−3 unsaturated weathering crust. Ice density data from 10 shallow (0.9–1.1 m ice cores along an 800 m transect suggest an average 14–18 cm of specific meltwater storage within this low-density ice. Water saturation of this ice is confirmed through measurable water levels (1–29 cm above hole bottoms, μ = 10 cm in 84 % of cryoconite holes and rapid refilling of 83 % of 1 m drilled holes sampled along the transect. These findings are consistent with descriptions of shallow, depth-limited aquifers on the weathered surface of glaciers worldwide and confirm the potential for substantial transient meltwater storage within porous low-density ice on the Greenland ice sheet ablation zone surface. A conservative estimate for the  ∼  63 km2 supraglacial catchment yields 0.009–0.012 km3 of liquid meltwater storage in near-surface, porous ice. Further work is required to determine if these findings are representative of broader areas of the Greenland ice sheet ablation zone, and to assess the implications for sub-seasonal mass balance processes, surface lowering observations from airborne and satellite altimetry, and supraglacial runoff processes.

  11. Poloidal density variation of impurities in a rotating tokamak plasma - flux surface coordinates and effect on transport coefficients

    International Nuclear Information System (INIS)

    Romanelli, M.

    1999-09-01

    The poloidal variation of impurity densities over magnetic surfaces brings about an enhancement of neoclassical transport coefficients, as shown by Romanelli and Ottaviani for impurities in the Pfirsch Schlueter regime and by Helander for particles in the banana-plateau regime, both in a large aspect ratio tokamak. The same effect will occur in a finite aspect ratio tokamak and therefore it is considered to be relevant for inclusion in transport codes for comparison with the experimental measurements of impurity transport. Here an expression for the impurity-density poloidal-variation generated by the fast toroidal rotation of the plasma column is presented in general coordinates. (author)

  12. Structure and electronic properties of the V 2O 3(0001) surface: ab initio density functional theory cluster studies

    Science.gov (United States)

    Czekaj, I.; Witko, M.; Hermann, K.

    2003-02-01

    Electronic properties of the V 2O 3(0001) surface are studied using ab initio density functional theory method. In addition, the nature of surface V-O bonding as well as the electronic states of the structurally different surface oxygen and vanadium sites are discussed and compared with bulk oxygen/vanadium centers. The (0001) surface of vanadium sesquioxide is modeled using clusters of different size where the three ideal bulk-terminated surfaces, denoted as VV 'O (terminated by a double layer of vanadium atoms), V 'OV (terminated by one layer of V atoms), and OVV ' (terminated by one layer of oxygen atoms), are considered. For these surface terminations electronic properties of various surface and bulk centers are discussed. The results confirm bonding in vanadium sesquioxide as a mixture of ionic and covalent characters. Further, charging of structurally non-equivalent surface vanadium and oxygen sites is found to increase with the corresponding coordination number. Large differences in charging between surface and bulk vanadium atoms are found. In addition, the strong interaction between neighboring vanadium ions are observed.

  13. Separation of density and viscosity influence on liquid-loaded surface acoustic wave devices

    Science.gov (United States)

    Herrmann, F.; Hahn, D.; Büttgenbach, S.

    1999-05-01

    Love-mode sensors are reported for separate measurement of liquid density and viscosity. They combine the general merits of Love-mode devices, e.g., ease of sensitivity adjustment and robustness, with a highly effective procedure of separate determination of liquid density and viscosity. A model is proposed to describe the frequency response of the devices to liquid loading. Moreover, design rules are given for further optimization and sensitivity enhancement.

  14. Abnormal changes in the density of thermal neutron flux in biocenoses near the earth surface.

    Science.gov (United States)

    Plotnikova, N V; Smirnov, A N; Kolesnikov, M V; Semenov, D S; Frolov, V A; Lapshin, V B; Syroeshkin, A V

    2007-04-01

    We revealed an increase in the density of thermal neutron flux in forest biocenoses, which was not associated with astrogeophysical events. The maximum spike of this parameter in the biocenosis reached 10,000 n/(sec x m2). Diurnal pattern of the density of thermal neutron flux depended only on the type of biocenosis. The effects of biomodulation of corpuscular radiation for balneology are discussed.

  15. Adsorption and oxidation of oxalic acid on anatase TiO2 (001) surface: A density functional theory study.

    Science.gov (United States)

    Sun, Tao; Wang, Yun; Zhang, Haimin; Liu, Porun; Zhao, Huijun

    2015-09-15

    Anatase TiO2 (001) surfaces have attracted great interest for photo-degradation of organic species recently due to their high reactivity. In this work, adsorption properties and oxidation mechanisms of oxalic acid on the anatase TiO2 (001) surface have been theoretically investigated using the first-principles density functional theory. Various possible adsorption configurations are considered by diversifying the connectivity of carboxylic groups with the surface. It is found that the adsorption of oxalic acid on the anatase (001) surface prefer the dissociative states. A novel double-bidentate configuration has been found due to the structural match between oxalic acid and the (001) surface. More charge is transferred from the adsorbed oxalic acid to the surface with the double-bidentate configuration when comparing with other adsorption structures. Thus, there is a positive correlation relationship between the transferred charge amount and the interfacial bond numbers when oxalic acid adsorbs on the anatase TiO2 (001) surface. The adsorption energies with dispersion corrections have demonstrated that the van der Waals interactions play an important role in the adsorption, especially when adsorbates are close to the surface. Copyright © 2015 Elsevier Inc. All rights reserved.

  16. Initial oxidation of gallium arsenide (001)-β2(2 x 4) surface using density functional theory.

    Science.gov (United States)

    Kim, Dae-Hee; Kim, Dae-Hyun; Kim, Yeong-Cheol

    2014-10-01

    The initial oxidation of a gallium arsenide (001)-β2(2 x 4) surface with an oxygen molecule was investigated using density functional theory. The oxygen molecule was adsorbed on the surface without any energy barrier. The dissociation of the oxygen molecule on the first arsenic layer had two dissociation paths; the inter-dimer and intra-dimer. The inter-dimer dissociation was the dominant dissociation path based on the energy barriers. The two dissociated oxygen atoms preferred breaking the arsenic-gallium back-bond to form arsenic-oxygen-gallium bonds. Our results are in good agreement with literature of the scanning tunneling microscope study.

  17. Ammonia synthesis over a Ru(0001) surface studied by density functional calculations

    DEFF Research Database (Denmark)

    Logadottir, Ashildur; Nørskov, Jens Kehlet

    2003-01-01

    In this paper we present DFT studies of all the elementary steps in the synthesis of ammonia from gaseous hydrogen and nitrogen over a ruthenium crystal. The stability and configurations of intermediates in the ammonia synthesis over a Ru(0001) surface have been investigated, both over a flat...... surface and over a stepped surface. The calculations show that the step sites on the surface are much more reactive than the terrace sites. The DFT results are then used to study the mechanism of promotion by alkalies over the Ru(0001) and to determine the rate-determining step in the synthesis of ammonia...

  18. Comparison of the surface ion density of silica gel evaluated via spectral induced polarization versus acid-base titration

    Science.gov (United States)

    Hao, Na; Moysey, Stephen M. J.; Powell, Brian A.; Ntarlagiannis, Dimitrios

    2016-12-01

    Surface complexation models are widely used with batch adsorption experiments to characterize and predict surface geochemical processes in porous media. In contrast, the spectral induced polarization (SIP) method has recently been used to non-invasively monitor in situ subsurface chemical reactions in porous media, such as ion adsorption processes on mineral surfaces. Here we compare these tools for investigating surface site density changes during pH-dependent sodium adsorption on a silica gel. Continuous SIP measurements were conducted using a lab scale column packed with silica gel. A constant inflow of 0.05 M NaCl solution was introduced to the column while the influent pH was changed from 7.0 to 10.0 over the course of the experiment. The SIP measurements indicate that the pH change caused a 38.49 ± 0.30 μS cm- 1 increase in the imaginary conductivity of the silica gel. This increase is thought to result from deprotonation of silanol groups on the silica gel surface caused by the rise in pH, followed by sorption of Na+ cations. Fitting the SIP data using the mechanistic model of Leroy et al. (Leroyet al., 2008), which is based on the triple layer model of a mineral surface, we estimated an increase in the silica gel surface site density of 26.9 × 1016 sites m- 2. We independently used a potentiometric acid-base titration data for the silica gel to calibrate the triple layer model using the software FITEQL and observed a total increase in the surface site density for sodium sorption of 11.2 × 1016 sites m- 2, which is approximately 2.4 times smaller than the value estimated using the SIP model. By simulating the SIP response based on the calibrated surface complexation model, we found a moderate association between the measured and estimated imaginary conductivity (R2 = 0.65). These results suggest that the surface complexation model used here does not capture all mechanisms contributing to polarization of the silica gel captured by the SIP data.

  19. Do galaxy global relationships emerge from local ones? The SDSS IV MaNGA surface mass density-metallicity relation

    Science.gov (United States)

    Barrera-Ballesteros, Jorge K.; Heckman, Timothy M.; Zhu, Guangtun B.; Zakamska, Nadia L.; Sánchez, Sebastian F.; Law, David; Wake, David; Green, Jenny E.; Bizyaev, Dmitry; Oravetz, Daniel; Simmons, Audrey; Malanushenko, Elena; Pan, Kaike; Roman Lopes, Alexandre; Lane, Richard R.

    2016-12-01

    We present the stellar surface mass density versus gas metallicity (Σ*-Z) relation for more than 500 000 spatially resolved star-forming resolution elements (spaxels) from a sample of 653 disc galaxies included in the SDSS IV MaNGA survey. We find a tight relation between these local properties, with higher metallicities as the surface density increases. This relation extends over three orders of magnitude in the surface mass density and a factor of 4 in metallicity. We show that this local relationship can simultaneously reproduce two well-known properties of disc galaxies: their global mass-metallicity relationship and their radial metallicity gradients. We also find that the Σ*-Z relation is largely independent of the galaxy's total stellar mass and specific star formation rate (sSFR), except at low stellar mass and high sSFR. These results suggest that in the present-day universe local properties play a key role in determining the gas-phase metallicity in typical disc galaxies.

  20. Analysis and modification of defective surface aggregates on PCDTBT:PCBM solar cell blends using combined Kelvin probe, conductive and bimodal atomic force microscopy.

    Science.gov (United States)

    Noh, Hanaul; Diaz, Alfredo J; Solares, Santiago D

    2017-01-01

    Organic photovoltaic systems comprising donor polymers and acceptor fullerene derivatives are attractive for inexpensive energy harvesting. Extensive research on polymer solar cells has provided insight into the factors governing device-level efficiency and stability. However, the detailed investigation of nanoscale structures is still challenging. Here we demonstrate the analysis and modification of unidentified surface aggregates. The aggregates are characterized electrically by Kelvin probe force microscopy and conductive atomic force microscopy (C-AFM), whereby the correlation between local electrical potential and current confirms a defective charge transport. Bimodal AFM modification confirms that the aggregates exist on top of the solar cell structure, and is used to remove them and to reveal the underlying active layer. The systematic analysis of the surface aggregates suggests that the structure consists of PCBM molecules.

  1. High-Density modification of H-Terminated Si(111) surfaces using Short-Chain Alkynes

    NARCIS (Netherlands)

    Pujari, Sidharam P.; Filippov, Alexei D.; Gangarapu, Satesh; Zuilhof, Han

    2017-01-01

    H-Si(111)-terminated surfaces were alkenylated via two routes: Through a novel one-step gas-phase hydrosilylation reaction with short alkynes (C3 to C6) and for comparison via a two-step chlorination and Grignard alkenylation process. All modified surfaces were characterized by static water contact

  2. Acrolein coupling on reduced TiO 2(1 1 0): The effect of surface oxidation and the role of subsurface defects

    Science.gov (United States)

    Benz, Lauren; Haubrich, Jan; Quiller, Ryan G.; Friend, Cynthia M.

    2009-04-01

    Reactions of acrolein, water, and oxygen with the vacuum-reduced surface of TiO 2(1 1 0) are reported in a temperature programmed reaction study of the interaction of an aldehydic pollutant with a reducible metal oxide. A total of 25% of the acrolein that binds to the surface is converted to products. Notably, carbon-carbon coupling occurs with 86% selectivity for formation of C 6 products: C 6H 8, identified as 1,3-cyclohexadiene, in a peak at 500 K and benzene immediately thereafter at 530 K. Acrolein is evolved from the surface in three peaks: a peak independent of coverage at 495 K, attributed to decomposition of an intermediate that is partly converted to C 6H 8; a coverage-dependent peak that shifts from 370 K (low coverage) to 260 K (high coverage), which is attributed to adsorption at 5-fold coordinated Ti sites; and a multilayer state at 160 K. Water and acrolein compete for 5-fold coordinated titanium sites when dosed sequentially. The addition of water also opens a new reaction pathway, leading to the hydrogenation of acrolein to form propanal. Water has no effect on the yield of 1,3-cyclohexadiene. Exposure of the surface to oxygen prior to acrolein dosing quenches the evolution of acrolein at 495 K and concurrently eliminates the coupling. From these results, we propose that reduced subsurface defects such as titanium ion interstitials play a role in the reactions observed here. The notion that subsurface defects may contribute to the reactivity of organic molecules over reducible oxide substrates may prove to be general.

  3. Density-functional study of the CO adsorption on the ferromagnetic fcc Co(001) film surface

    Czech Academy of Sciences Publication Activity Database

    Pick, Štěpán

    2010-01-01

    Roč. 604, 3-4 (2010), s. 265-268 ISSN 0039-6028 Institutional research plan: CEZ:AV0Z40400503 Keywords : Density functional calculations * chemisorption * magnetic films Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.010, year: 2010

  4. Influence of surface composition and density on electron inelastic mean free paths in Ge

    Czech Academy of Sciences Publication Activity Database

    Lesiak, B.; Jablonski, A.; Zemek, Josef; Jiříček, Petr; Pavluch, J.

    2002-01-01

    Roč. 33, - (2002), s. 381-393 ISSN 0142-2421 R&D Projects: GA ČR GA202/02/0237 Institutional research plan: CEZ:AV0Z1010914 Keywords : EPES * IMFP * Ge * composition * density * chemical bonding state Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.071, year: 2002

  5. Defect controlled magnetism in FeP/graphene/Ni(111).

    Science.gov (United States)

    Bhandary, Sumanta; Eriksson, Olle; Sanyal, Biplab

    2013-12-03

    Spin switching of organometallic complexes by ferromagnetic surfaces is an important topic in the area of molecular nanospintronics. Moreover, graphene has been shown as a 2D surface for physisorption of molecular magnets and strain engineering on graphene can tune the spin state of an iron porphyrin (FeP) molecule from S = 1 to S = 2. Our ab initio density functional calculations suggest that a pristine graphene layer placed between a Ni(111) surface and FeP yields an extremely weak exchange interaction between FeP and Ni whereas the introduction of defects in graphene shows a variety of ferromagnetic and antiferromagnetic exchange interactions. Moreover, these defects control the easy axes of magnetization, strengths of magnetic anisotropy energies and spin-dipolar contributions. Our study suggests a new way of manipulating molecular magnetism by defects in graphene and hence has the potential to be explored in designing spin qubits to realize logic operations in molecular nanospintronics.

  6. Fatigue Crack Prognostics by Optical Quantification of Defect Frequency

    Science.gov (United States)

    Chan, K. S.; Buckner, B. D.; Earthman, J. C.

    2018-01-01

    Defect frequency, a fatigue crack prognostics indicator, is defined as the number of microcracks per second detected using a laser beam that is scanned across a surface at a constant predetermined frequency. In the present article, a mechanistic approach was taken to develop a methodology for deducing crack length and crack growth information from defect frequency data generated from laser scanning measurements made on fatigued surfaces. The method was developed by considering a defect frequency vs fatigue cycle curve that comprised three regions: (i) a crack initiation regime of rising defect frequency, (ii) a plateau region of a relatively constant defect frequency, and (iii) a region of rapid rising defect frequency due to crack growth. Relations between defect frequency and fatigue cycle were developed for each of these three regions and utilized to deduce crack depth information from laser scanning data of 7075-T6 notched specimens. The proposed method was validated using experimental data of crack density and crack length data from the literature for a structural steel. The proposed approach was successful in predicting the length or depth of small fatigue cracks in notched 7075-T6 specimens and in smooth fatigue specimens of a structural steel.

  7. Poly(glycidyl ether)-Based Monolayers on Gold Surfaces: Control of Grafting Density and Chain Conformation by Grafting Procedure, Surface Anchor, and Molecular Weight.

    Science.gov (United States)

    Heinen, Silke; Weinhart, Marie

    2017-03-07

    For a meaningful correlation of surface coatings with their respective biological response reproducible coating procedures, well-defined surface coatings, and thorough surface characterization with respect to layer thickness and grafting density are indispensable. The same applies to polymeric monolayer coatings which are intended to be used for, e.g., fundamental studies on the volume phase transition of surface end-tethered thermoresponsive polymer chains. Planar gold surfaces are frequently used as model substrates, since they allow a variety of straightforward surface characterization methods. Herein we present reproducible grafting-to procedures performed with thermoresponsive poly(glycidyl ether) copolymers composed of glycidyl methyl ether (GME) and ethyl glycidyl ether (EGE). The copolymers feature different molecular weights (2 kDa, 9 kDa, 24 kDa) and are equipped with varying sulfur-containing anchor groups in order to achieve adjustable grafting densities on gold surfaces and hence control the tethered polymers' chain conformation. We determined "wet" and "dry" thicknesses of these coatings by QCM-D and ellipsometry measurements and deduced anchor distances and degrees of chain overlap of the polymer chains assembled on gold. Grafting under cloud point conditions allowed for higher degrees of chain overlap compared to grafting from a good solvent like ethanol, independent of the used sulfur-containing anchor group for polymers with low (2 kDa) and medium (9 kDa) molecular weights. By contrast, the achieved grafting densities and thus chain overlaps of surface-tethered polymers with high (24 kDa) molecular weights were identical for both grafting methods. Monolayers prepared from an ethanolic solution of poly(glycidyl ether)s equipped with sterically demanding disulfide-containing anchors revealed the lowest degrees of chain overlap. The ratio of the radius of gyration to the anchor distance (2 R g /l) of the latter coating was found to be lower than 1

  8. Topological defects in extended inflation

    International Nuclear Information System (INIS)

    Copeland, E.J.; Kolb, E.W.; Chicago Univ., IL; Liddle, A.R.

    1990-04-01

    We consider the production of topological defects, especially cosmic strings, in extended inflation models. In extended inflation, the Universe passes through a first-order phase transition via bubble percolation, which naturally allows defects to form at the end of inflation. The correlation length, which determines the number density of the defects, is related to the mean size of bubbles when they collide. This mechanism allows a natural combination of inflation and large-scale structure via cosmic strings. 18 refs

  9. Topological defects in extended inflation

    International Nuclear Information System (INIS)

    Copeland, E.J.; Kolb, E.W.; Liddle, A.R.

    1990-01-01

    We consider the production of topological defects, especially cosmic strings, in extended-inflation models. In extended inflation, the Universe passes through a first-order phase transition via bubble percolation, which naturally allows defects to form at the end of inflation. The correlation length, which determines the number density of the defects, is related to the mean size of the bubbles when they collide. This mechanism allows a natural combination of inflation and large-scale structure via cosmic strings

  10. Distributions of the ion temperature, ion pressure, and electron density over the current sheet surface

    Energy Technology Data Exchange (ETDEWEB)

    Kyrie, N. P., E-mail: kyrie@fpl.gpi.ru; Markov, V. S., E-mail: natalya.kyrie@yandex.ru; Frank, A. G.; Vasilkov, D. G.; Voronova, E. V. [Russian Academy of Sciences, Prokhorov General Physics Institute (Russian Federation)

    2016-06-15

    The distributions of the ion temperature, ion pressure, and electron density over the width (the major transverse dimension) of the current sheet have been studied for the first time. The current sheets were formed in discharges in argon and helium in 2D and 3D magnetic configurations. It is found that the temperature of argon ions in both 2D and 3D magnetic configurations is almost uniform over the sheet width and that argon ions are accelerated by the Ampère force. In contrast, the distributions of the electron density and the temperature of helium ions are found to be substantially nonuniform. As a result, in the 2D magnetic configuration, the ion pressure gradient across the sheet width makes a significant contribution (comparable with the Ampère force) to the acceleration of helium ions, whereas in the 3D magnetic configuration, the Ampère force is counterbalanced by the pressure gradient.

  11. Entropic solvation force between surfaces modified by grafted chains: a density functional approach

    Directory of Open Access Journals (Sweden)

    O. Pizio

    2010-01-01

    Full Text Available The behavior of a hard sphere fluid in slit-like pores with walls modified by grafted chain molecules composed of hard sphere segments is studied using density functional theory. The chains are grafted to opposite walls via terminating segments forming pillars. The effects of confinement and of "chemical" modification of pore walls on the entropic solvation force are investigated in detail. We observe that in the absence of adsorbed fluid the solvation force is strongly repulsive for narrow pores and attractive for wide pores. In the presence of adsorbed fluid both parts of the curve of the solvation force may develop oscillatory behavior dependent on the density of pillars, the number of segments and adsorption conditions. Also, the size ratio between adsorbed fluid species and chain segments is of importance for the development of oscillations. The choice of these parameters is crucial for efficient manipulation of the solvation force as desired for pores of different width.

  12. Influence of non-thermal plasma forming gases on improvement of surface properties of low density polyethylene (LDPE)

    Energy Technology Data Exchange (ETDEWEB)

    Pandiyaraj, K. Navaneetha, E-mail: dr.knpr@gmail.com [Surface Engineering Laboratory, Department of Physics, Sri Shakthi Institute of Engineering and Technology, L and T by pass, Chinniyam Palayam (post), Coimbatore 641062 (India); Deshmukh, R.R. [Department of Physics, Institute of Chemical Technology, Matunga, Mumbai 400 019 (India); Ruzybayev, Inci; Shah, S. Ismat [Department of Physics and Astronomy, Department of Materials Science and Engineering, University of Delaware, 208 Dupont Hall, Newark, NJ (United States); Su, Pi-Guey [Department of Chemistry, Chinese Culture University, Taipei 111, Taiwan (China); Halleluyah, Jr. mercy; Halim, Ahmad Sukari [School of Medical Sciences, Health Campus Universiti Sains Malaysia, 16150 Kubang Kerian, Kelantan (Malaysia)

    2014-07-01

    Owing to the superior physico-chemical properties, the low density polyethylene (LDPE) has been widely used in the various industrial applications; especially in biomedical field for artificial organs, medical devices and disposable clinical apparatus. However, the poor anticoagulation property is one of the main drawbacks of the LDPE due to its poor surface properties. Therefore, in this paper we present the effect of plasma forming gases such as argon (Ar), oxygen (O{sub 2}), air and argon-oxygen (Ar + O{sub 2}) mixture on improvement of the surfaces properties of LDPE film using direct current (dc) excited glow discharge plasma. Contact angle with evaluation of surface energy, X-ray photo electron spectroscopy (XPS), atomic force microscopy (AFM) techniques were used to examine the change in surface properties such as hydrophilicity, chemical composition and surface topography, respectively. Furthermore, the hydrophobic recovery of the plasma treated LDPE was analyzed using ageing effect under different storage condition i.e. in air and water. The adhesive strength of the LDPE films was determined using T-peel test. In vitro tests were used to examine the blood compatibility of the surface modified LDPE films. It has been found that the hydrophilicity of the various plasma treated LDPE films was improved significantly due to the formation of oxygen containing polar groups such as OH, COO, C-O, C=O as confirmed by contact angle and XPS analysis. AFM revealed the changes in surface topography of plasma processed films. The gas mixture Ar + O{sub 2} plasma influenced the remarkable improvement on the surface properties of a LDPE film compared with other gaseous plasmas. These physiochemical changes induced by the plasma on the surface facilitate to improve the adhesive strength and blood compatibility.

  13. Adsorption and dissociation of H2O on Al(1 1 1) surface by density functional theory calculation

    International Nuclear Information System (INIS)

    Guo, F.Y.; Long, C.G.; Zhang, J.; Zhang, Z.; Liu, C.H.; Yu, K.

    2015-01-01

    Highlights: • O 2 on Al(1 1 1) surface can spontaneously dissociate, but H 2 O can not. • H 2 O, OH and H on top sites are favorable on Al(1 1 1) surface. • O on the hollow (fcc) site is preferred. • O which plays a key role in the dissociate reaction of H 2 O. - Abstract: Using the first-principles calculations method based on the density functional theory, we systematically study the adsorption behavior of a single molecular H 2 O on a clean and a pre-adsorbed O atom Al(1 1 1) surface, and also its corresponding dissociation reactions. The equilibrium configuration on top, bridge, and hollow (fcc and hcp) site were determined by relaxation of the system relaxation. The adsorptions of H 2 O, OH and H on top sites are favorable on the Al(1 1 1) surface, while that of O on the hollow (fcc) site is preferred. The results show that the hydrogen atom dissociating from H 2 O needs a 248.32 kJ/mol of energy on clean Al(1 1 1) surface, while the dissociating energy decreases to 128.53 kJ/mol with the aid of the O absorption. On the other hand, these phenomena indicate that the dehydrogenated reaction energy barrier of the pre-adsorbed O on metal surface is lower than that of on a clean one, because O can promote the dehydrogenation of H 2 O

  14. Low proliferation and high apoptosis of osteoblastic cells on hydrophobic surface are associated with defective Ras signaling

    International Nuclear Information System (INIS)

    Chang, Eun-Ju; Kim, Hong-Hee; Huh, Jung-Eun; Kim, In-Ae; Seung Ko, Jea; Chung, Chong-Pyoung; Kim, Hyun-Man

    2005-01-01

    The hydrophobic (HPB) nature of most polymeric biomaterials has been a major obstacle in using those materials in vivo due to low compatibility with cells. However, there is little knowledge of the molecular detail to explain how surface hydrophobicity affects cell responses. In this study, we compared the proliferation and apoptosis of human osteoblastic MG63 cells adhered to hydrophilic (HPL) and hydrophobic surfaces. On the hydrophobic surface, less formation of focal contacts and actin stress fibers, a delay in cell cycle progression, and an increase in apoptosis were observed. By using fibroblast growth factor 1 (FGF1) as a model growth factor, we also investigated intracellular signaling pathways on hydrophilic and hydrophobic surfaces. The activation of Ras, Akt, and ERK by FGF1 was impaired in MG63 cells on the hydrophobic surface. The overexpression of constitutively active form of Ras and Akt rescued those cells from apoptosis and recovered cell cycle progression. Furthermore, their overexpression also restored the actin cytoskeletal organization on the hydrophobic surface. Finally, the proliferative, antiapoptotic, and cytoskeletal effects of constitutively active Ras in MG63 cells on the hydrophobic surface were blocked by wortmannin and PD98059 that inhibit Akt and ERK activation, respectively. Therefore, our results suggest that the activation of Ras and its downstream molecules Akt and ERK to an appropriate level is one of crucial elements in the determination of osteoblast cell responses. The Ras pathway may represent a cell biological target that should be considered for successful surface modification of biomaterials to induce adequate cell responses in the bone tissue

  15. An experimental investigation into the impact of vibration on the surface roughness and its defects of Al6061-T6

    OpenAIRE

    N. Zeelanbasha; V. Senthil; B. Sharon Sylvester

    2018-01-01

    Surface roughness is identified as an important response which is affected by the vibration of spindle and worktable. This paper is focused on the effect of machining and geometrical parameters such as spindle speed, feed rate, axial and radial depth of cut and radial rake angle on responses during end milling operation. Experiments were conducted on Aluminum alloy 6061-T6, based on Central Composite Design (CCD). Response Surface Methodology (RSM) has been used to develop the predictive mode...

  16. Response- Surface Analysis for Evaluation of Competition in Different Densities of Sesame (Sesamum indicum and Bean (Phaseolus vulgaris Intercropping

    Directory of Open Access Journals (Sweden)

    A. Koocheki

    2014-12-01

    Full Text Available Response surface models predict crop yield based on crop density and this is an important tool for evaluation competition at different density and hence selection of optimum density based on yield. In order to study intra and inter specific competition in intercropping bean (Phaseolus vulgaris and sesame (Sesamum indicum, an experiment was conducted at the Agricultural Research Station, Ferdowsi University of Mashhad during the growing season of 2010. For this purpose a complete randomized block design with 3 replications and 16 treatments based on different densities of sesame and bean intercropping was used. The model predicted the maximum yield of an isolated plant of bean and sesame approximately 33 and 17g per plant respectively. The area associated with the maximum yield per plant in bean and sesame were 0.6 and 0.1 m2, respectively. Bean was the dominant competitor with respect to both grain and biomass, and competition coefficient was 0.35 and 0.3 for bean grain yield and bean biomass respectively. Intra-specific competition was more important than inter-specific competition for bean. Competition coefficient was 2.6 and 2.9 for sesame grain yield and biomass respectively. Intra-specific competition was much less important than Interspecific competition in sesame. The highest grain yield in bean (300 g m-2 was obtained of sole crop with density of 20 plants, and the highest sesame grain yield (195 g m-2 was obtained of sole crop with density of 40 plants, the highest land equivalent ratio (1.14 was obtained in intercropping of 20 plants of bean and 10 plants of sesame.

  17. Thermographic Imaging of Defects in Anisotropic Composites

    Science.gov (United States)

    Plotnikov, Y. A.; Winfree, W. P.

    2000-01-01

    Composite materials are of increasing interest to the aerospace industry as a result of their weight versus performance characteristics. One of the disadvantages of composites is the high cost of fabrication and post inspection with conventional ultrasonic scanning systems. The high cost of inspection is driven by the need for scanning systems which can follow large curve surfaces. Additionally, either large water tanks or water squirters are required to couple the ultrasonics into the part. Thermographic techniques offer significant advantages over conventional ultrasonics by not requiring physical coupling between the part and sensor. The thermographic system can easily inspect large curved surface without requiring a surface following scanner. However, implementation of Thermal Nondestructive Evaluations (TNDE) for flaw detection in composite materials and structures requires determining its limit. Advanced algorithms have been developed to enable locating and sizing defects in carbon fiber reinforced plastic (CFRP). Thermal Tomography is a very promising method for visualizing the size and location of defects in materials such as CFRP. However, further investigations are required to determine its capabilities for inspection of thick composites. In present work we have studied influence of the anisotropy on the reconstructed image of a defect generated by an inversion technique. The composite material is considered as homogeneous with macro properties: thermal conductivity K, specific heat c, and density rho. The simulation process involves two sequential steps: solving the three dimensional transient heat diffusion equation for a sample with a defect, then estimating the defect location and size from the surface spatial and temporal thermal distributions (inverse problem), calculated from the simulations.

  18. The effect of activation agent on surface morphology, density and porosity of palm shell and coconut shell activated carbon

    Science.gov (United States)

    Leman, A. M.; Zakaria, S.; Salleh, M. N. M.; Sunar, N. M.; Feriyanto, D.; Nazri, A. A.

    2017-09-01

    Activated carbon (AC) has one of the promising alternative technology for filtration and adsorption process. It inexpensive material because the sources is abundant especially in Malaysia. Main purpose of this project is to develop AC by chemical activation process to improve adsorption capacity by improving porosity of AC. AC developed via carbonization using designed burner at temperature of 650°C to 850 °C and activated by Potassium Hydroxide (KOH) in 12 hour and then dried at temperature of 300°C. Characterization and analysis is conducted by Scanning Electron Microscopy (SEM) for surface morphology analysis, Energy Dispersive Spectroscopy (EDS) for composition analysis, density and porosity analysis. Results shows that uneven surface has been observed both of AC and non-AC and also AC shows higher porosity as compared to non-AC materials. Density value of raw material has lower than AC up to 11.67% and 47.54% and porosity of raw material has higher than AC up to 31.45% and 45.69% for palm shell and coconut shell AC. It can be concluded that lower density represent higher porosity of material and higher porosity indicated higher adsorption capacity as well.

  19. Fishery-independent surface abundance and density estimates of swordfish (Xiphias gladius) from aerial surveys in the Central Mediterranean Sea

    Science.gov (United States)

    Lauriano, Giancarlo; Pierantonio, Nino; Kell, Laurence; Cañadas, Ana; Donovan, Gregory; Panigada, Simone

    2017-07-01

    Fishery-independent surface density and abundance estimates for the swordfish were obtained through aerial surveys carried out over a large portion of the Central Mediterranean, implementing distance sampling methodologies. Both design- and model-based abundance and density showed an uneven occurrence of the species throughout the study area, with clusters of higher density occurring near converging fronts, strong thermoclines and/or underwater features. The surface abundance was estimated for the Pelagos Sanctuary for Mediterranean Marine Mammals in the summer of 2009 (n=1152; 95%CI=669.0-1981.0; %CV=27.64), the Sea of Sardinia, the Pelagos Sanctuary and the Central Tyrrhenian Sea for the summer of 2010 (n=3401; 95%CI=2067.0-5596.0; %CV=25.51), and for the Southern Tyrrhenian Sea during the winter months of 2010-2011 (n=1228; 95%CI=578-2605; %CV=38.59). The Mediterranean swordfish stock deserves special attention in light of the heavy fishing pressures. Furthermore, the unreliability of fishery-related data has, to date, hampered our ability to effectively inform long-term conservation in the Mediterranean Region. Considering that the European countries have committed to protect the resources and all the marine-related economic and social dynamics upon which they depend, the information presented here constitute useful data towards the international legal requirements under the Marine Strategy Framework Directory, the Common Fisheries Policy, the Habitats and Species Directive and the Directive on Maritime Spatial Planning, among the others.

  20. Density, viscosity, surface tension, and spectroscopic properties for binary system of 1,2-ethanediamine + diethylene glycol

    International Nuclear Information System (INIS)

    Li, Lihua; Zhang, Jianbin; Li, Qiang; Guo, Bo; Zhao, Tianxiang; Sha, Feng

    2014-01-01

    Graphical abstract: Excess property of the binary system 1,2-ethanediamine (EDA) + diethylene glycol (DEG). - Highlights: • Densities and viscosities of EDA + DEG at 298.15–318.150 K were listed. • Thermodynamics data of EDA + DEG at 298.15–318.15 K were calculated. • Surface tension of EDA + DEG at 298.15 K was measured. • Intermolecular interaction of EDA with DEG was discussed. - Abstract: This paper reports density and viscosity data at T = 298.15, 303.15, 308.15, 313.15, and 318.15 K and surface tension data at 298.15 K for the binary system 1,2-ethanediamine (EDA) + diethylene glycol (DEG) as a function of composition under atmospheric pressure. From the experimental density and viscosity data, the excess molar volume and viscosity deviation were calculated, and the results were fitted to a Redlich–Kister equation to obtain the coefficients and to estimate the standard deviations between the experimental and calculated quantities. Based on the kinematic viscosity data, enthalpy of activation for viscous flow, entropy of activation for the viscous flow, and Gibbs energies of activation of viscous flow were calculated. In addition, based on Fourier transform infrared spectra, UV–vis spectra, and electrical conductivity for the system EDA + DEG with various concentrations, intermolecular interaction of EDA with DEG was discussed

  1. Pt surface segregation in bimetallic Pt 3M alloys: A density functional theory study

    Science.gov (United States)

    Ma, Yuguang; Balbuena, Perla B.

    A simplified 5-layer slab model is used to study Pt segregation at Pt 3M(1 1 1) surfaces (M = Ag, Au, Co, Cr, Cu, Fe, Ir, Mn, Mo, Ni, Pd, Re, Rh, Ru, Ti, V). The calculated segregation energies are generally in good agreement with the experimental results. However, for Pt 3Ti(1 1 1) and Pt 3Mn(1 1 1), the model is unable to give the correct prediction because the experimental subsurface compositions are very different from those of the model. Pt segregation is found to be correlated with the subsurface atomic structure, the size of metal atoms and the surface energy. Interestingly, the calculations show that the displacement of M atoms at the topmost Pt 3M layer can be used to predict the surface segregation trend. The local geometries for the segregation and non-segregation structures are carefully compared and the surface geometric effect on the oxygen reduction reaction (ORR) activity is discussed. In particular, it is determined that the enhanced ORR activity for the Pt-skin surfaces of Pt 3Ni(1 1 1) and Pt 3Co(1 1 1) alloys are not caused by geometric effects.

  2. Role of graphene on the surface chemical reactions of BiPO4-rGO with low OH-related defects.

    Science.gov (United States)

    Gao, Erping; Wang, Wenzhong

    2013-11-21

    Graphene has been widely introduced into photocatalysis to enhance photocatalytic performance due to its unique physical and chemical properties. However, the effect of graphene on the surface chemical reactions of photocatalysis has not been clearly researched, which is important for photocatalysis because photocatalytic reactions ultimately occur on the catalyst surface. Herein, a two-step solution-phase reaction has been designed to synthesize quasi-core-shell structured BiPO4-rGO cuboids and the role of graphene on the surface chemical reactions was investigated in detail. It was found that the introduced graphene modified the process and the mechanism of the surface chemical reactions. The change mainly originates from the interaction between graphene and the adsorbed O2 molecule. Due to the electron transfer from graphene to adsorbed O2, graphene could tune the interfacial charge transport and efficiently activate molecular oxygen to form O2˙(-) anions as the major oxidation species instead of ˙OH. In addition, the two-step synthesis approach could efficiently suppress the formation of OH-related defects in the lattice. As a result, the BiPO4-rGO composite exhibited superior photocatalytic activity to BiPO4 and P25, about 4.3 times that of BiPO4 and 6.9 times that of P25.

  3. Influence of Inherent Surface and Internal Defects on Mechanical Properties of Additively Manufactured Ti6Al4V Alloy: Comparison between Selective Laser Melting and Electron Beam Melting.

    Science.gov (United States)

    Fousová, Michaela; Vojtěch, Dalibor; Doubrava, Karel; Daniel, Matěj; Lin, Chiu-Feng

    2018-03-31

    Additive manufacture (AM) appears to be the most suitable technology to produce sophisticated, high quality, lightweight parts from Ti6Al4V alloy. However, the fatigue life of AM parts is of concern. In our study, we focused on a comparison of two techniques of additive manufacture-selective laser melting (SLM) and electron beam melting (EBM)-in terms of the mechanical properties during both static and dynamic loading. All of the samples were untreated to focus on the influence of surface condition inherent to SLM and EBM. The EBM samples were studied in the as-built state, while SLM was followed by heat treatment. The resulting similarity of microstructures led to comparable mechanical properties in tension, but, due to differences in surface roughness and specific internal defects, the fatigue strength of the EBM samples reached only half the value of the SLM samples. Higher surface roughness that is inherent to EBM contributed to multiple initiations of fatigue cracks, while only one crack initiated on the SLM surface. Also, facets that were formed by an intergranular cleavage fracture were observed in the EBM samples.

  4. Influence of Inherent Surface and Internal Defects on Mechanical Properties of Additively Manufactured Ti6Al4V Alloy: Comparison between Selective Laser Melting and Electron Beam Melting

    Directory of Open Access Journals (Sweden)

    Michaela Fousová

    2018-03-01

    Full Text Available Additive manufacture (AM appears to be the most suitable technology to produce sophisticated, high quality, lightweight parts from Ti6Al4V alloy. However, the fatigue life of AM parts is of concern. In our study, we focused on a comparison of two techniques of additive manufacture—selective laser melting (SLM and electron beam melting (EBM—in terms of the mechanical properties during both static and dynamic loading. All of the samples were untreated to focus on the influence of surface condition inherent to SLM and EBM. The EBM samples were studied in the as-built state, while SLM was followed by heat treatment. The resulting similarity of microstructures led to comparable mechanical properties in tension, but, due to differences in surface roughness and specific internal defects, the fatigue strength of the EBM samples reached only half the value of the SLM samples. Higher surface roughness that is inherent to EBM contributed to multiple initiations of fatigue cracks, while only one crack initiated on the SLM surface. Also, facets that were formed by an intergranular cleavage fracture were observed in the EBM samples.

  5. Methane adsorption on the surface of a model of shale: A density functional theory study

    International Nuclear Information System (INIS)

    Zhu, Yuan-qiang; Su, Hong; Jing, Ya; Guo, Jianchun; Tang, Junlei

    2016-01-01

    Highlights: • The adsorption of methane on kerogen was investigated by DFT method with D3 dispersion correction. • Methane prefers to be adsorbed on the sites directly above the carbon atoms of the kerogen. • The interaction energy with BSSE corrections is around 14 kJ mol −1 . • RDG gradient isosurface depicted the van der Waals interactions between methane and kerogen. • The adsorption of methane on kerogen slightly depends upon the adsorption sites on kerogen as well as the orientations of methane. - Abstract: As a model of shale, one part of polycyclic aromatic ring was used to represent the kerogen surface with the structural heterogeneity. The adsorption mechanisms of methane on the surface of the kerogen were investigated by M06-2× functional with D3 dispersion correction. Nine stable adsorption sites and the orientations of methane (CH 4 ) on the surface of the kerogen were systematically considered. Information from different methods lead to the same conclusion that methane prefers to be adsorbed on the sites directly above the carbon atoms of the kerogen rather than above the center of the six-membered rings. The interactions between methane and the surface of the kerogen are the van der Waals interactions. The interaction energies with the basis set superposition error (BSSE) corrections are around 14 kJ mol −1 at the M06-2×-D3/Jun-cc-pVDZ level. The RDG scatter graphs and the RDG gradient isosurface further illustrate that the interactions between methane and the surface of the kerogen belong to the van der Waals interactions. The weak interactions indicate that the adsorption of methane on the surface of the kerogen is physical adsorption and it slightly depends upon the adsorption sites on kerogen as well as the orientations of methane. These results are helpful for the understanding of the microcosmic mechanism of methane–shale interactions and for the exploitation of shale gas.

  6. Combinatorial Density Functional Theory-Based Screening of Surface Alloys for the Oxygen Reduction Reaction

    DEFF Research Database (Denmark)

    Greeley, Jeffrey Philip; Nørskov, Jens Kehlet

    2009-01-01

    for the ORR but, with few exceptions, they are found to be thermodynamically unstable in the acidic environments typical of low-temperature fuel cells. The results suggest that, absent other thermodynamic or kinetic mechanisms to stabilize the alloys, surface alloys are unlikely to serve as useful ORR......, potential-dependent computational tests of the stability of these alloys in aqueous, acidic environments are presented. These activity and stability criteria are applied to a database of DFT calculations on nearly 750 binary transition metal surface alloys; of these, many are predicted to be active...

  7. Analysis of defects in low-temperature polycrystalline silicon thin films related to surface-enhanced Raman scattering

    Science.gov (United States)

    Kitahara, Kuninori; Yeh, Wenchang; Hara, Akito

    2018-01-01

    The analysis of Raman scattering (RS) spectroscopy is presented for low-temperature polycrystalline silicon (poly-Si) thin films on glass substrates fabricated by excimer laser crystallization. In this material, RS is enhanced by specific protrusions at the grain boundary (GB). As a result, the Si lattice mode predominantly reflects the characteristics of GB and its neighborhood. A combination of low-damage hydrogenation and RS analysis enables the detection of lattice defects as Si-hydrogen (H) local vibration modes (LVMs). The characteristics of LVMs peculiar to this material are examined by chemical etching and postannealing. One of the dominant LVMs centered at ˜2000 cm-1 is assigned to H-terminated dangling bonds in the amorphous structures at GB, which is also enhanced by protrusions. The other dominant band centered at ˜2100 cm-1 is attributed to the strained Si-Si lattice near the Si/underlayer interface in grains that is broken and stabilized by extrinsic H atoms.

  8. Density profile evolution and nonequilibrium effects in partial and full spreading measurements of surface diffusion

    DEFF Research Database (Denmark)

    Nikunen, P.; Vattulainen, Ilpo Tapio; Ala-Nissila, T.

    2001-01-01

    in D-C(theta) depend on the initial density gradient and the initial state from which the spreading starts. To this end, we carry out extensive Monte Carlo simulations for a lattice-gas model of the O/W(110) system. Studies of submonolayer spreading from an initially ordered p(2x1) phase at theta = 1....../2 reveal that the spreading and diffusion rates in directions parallel and perpendicular to rows of oxygen atoms are significantly different within the ordered phase. Aside from this effect, we find that the degree of ordering in the initial phase has a relatively small impact on the overall behavior of D...

  9. Effect of the surface charge density on the creep of copper

    Science.gov (United States)

    Zhmakin, Yu. D.; Rybyanets, V. A.; Nevskii, S. A.; Gromov, V. E.

    2015-01-01

    The creep of polycrystalline copper under the action of high and low electric potentials is studied. At potentials of ±4 kV and ±5 V, the steady-state creep rate decreases, and the effect in the former case is weaker than in the latter by a factor of 2.5. This difference is caused by the fact that the charge density in the sample-capacitor bank system at the high electric potentials is lower than at the low potentials.

  10. Modification of surface properties of high and low density polyethylene by Ar plasma discharge

    Czech Academy of Sciences Publication Activity Database

    Švorčík, J.; Kolářová, K.; Slepička, P.; Macková, Anna; Novotná, M.; Hnatowicz, Vladimír

    2006-01-01

    Roč. 91, č. 6 (2006), s. 1219-1225 ISSN 0141-3910 R&D Projects: GA MŠk OC 527.100; GA MŠk 1P05OC014 Institutional research plan: CEZ:AV0Z10480505 Keywords : plasma polymer isation * surface modification Subject RIV: CD - Macromolecular Chemistry Impact factor: 2.174, year: 2006

  11. Full charge-density calculation of the surface energy of metals

    DEFF Research Database (Denmark)

    Vitos, Levente; Kollár, J..; Skriver, Hans Lomholt

    1994-01-01

    We have calculated the surface energy and the work function of the 4d metals by means of an energy functional based on a self-consistent, spherically symmetric atomic-sphere potential. In this approach the kinetic energy is calculated completely within the atomic-sphere approximation (ASA) by mea...

  12. DFT study on Al-doped defective graphene towards adsorption of elemental mercury

    Science.gov (United States)

    Liu, Zhong; Zhang, Yili; Wang, Buyun; Cheng, Hao; Cheng, Xiren; Huang, Zhengcan

    2018-01-01

    In this paper, we use the density functional theory to study the adsorption of mercury on the surface of intact, defective and doped graphene respectively. The results show that the adsorption energies of the elemental mercury on the intact and defective graphene surface are -0.220 ev and -0.342 ev, which belongs to physisorption process; while the energy on the surface of Al-doped graphene is -0.57 ev, which is a chemisorption process. Besides, the adsorption energy of Hg atom on the doped graphene surface grows as the number of Al atom grows. However, when increasing the number of Al-doped on the defective position, the adsorption of Hg will be affected. The best number of Al-doped on the single defective site is one.

  13. Density functional theory study of chemical sensing on surfaces of single-layer MoS2 and graphene

    International Nuclear Information System (INIS)

    Mehmood, F.; Pachter, R.

    2014-01-01

    In this work, density functional theory (DFT) calculations have been used to investigate chemical sensing on surfaces of single-layer MoS 2 and graphene, considering the adsorption of the chemical compounds triethylamine, acetone, tetrahydrofuran, methanol, 2,4,6-trinitrotoluene, o-nitrotoluene, o-dichlorobenzene, and 1,5-dicholoropentane. Physisorption of the adsorbates on free-standing surfaces was analyzed in detail for optimized material structures, considering various possible adsorption sites. Similar adsorption characteristics for the two surface types were demonstrated, where inclusion of a correction to the DFT functional for London dispersion was shown to be important to capture interactions at the interface of molecular adsorbate and surface. Charge transfer analyses for adsorbed free-standing surfaces generally demonstrated very small effects. However, charge transfer upon inclusion of the underlying SiO 2 substrate rationalized experimental observations for some of the adsorbates considered. A larger intrinsic response for the electron-donor triethylamine adsorbed on MoS 2 as compared to graphene was demonstrated, which may assist in devising chemical sensors for improved sensitivity

  14. Influence of ion pairing in ionic liquids on electrical double layer structures and surface force using classical density functional approach.

    Science.gov (United States)

    Ma, Ke; Forsman, Jan; Woodward, Clifford E

    2015-05-07

    We explore the influence of ion pairing in room temperature ionic liquids confined by planar electrode surfaces. Using a coarse-grained model for the aromatic ionic liquid [C4MIM(+)][BF4 (-)], we account for an ion pairing component as an equilibrium associating species within a classical density functional theory. We investigated the resulting structure of the electrical double layer as well as the ensuing surface forces and differential capacitance, as a function of the degree of ion association. We found that the short-range structure adjacent to surfaces was remarkably unaffected by the degree of ion pairing, up to several molecular diameters. This was even the case for 100% of ions being paired. The physical implications of ion pairing only become apparent in equilibrium properties that depend upon the long-range screening of charges, such as the asymptotic behaviour of surface forces and the differential capacitance, especially at low surface potential. The effect of ion pairing on capacitance is consistent with their invocation as a source of the anomalous temperature dependence of the latter. This work shows that ion pairing effects on equilibrium properties are subtle and may be difficult to extract directly from simulations.

  15. MODELING THE ANOMALY OF SURFACE NUMBER DENSITIES OF GALAXIES ON THE GALACTIC EXTINCTION MAP DUE TO THEIR FIR EMISSION CONTAMINATION

    Energy Technology Data Exchange (ETDEWEB)

    Kashiwagi, Toshiya; Suto, Yasushi; Taruya, Atsushi; Yahata, Kazuhiro [Department of Physics, The University of Tokyo, Tokyo 113-0033 (Japan); Kayo, Issha [Department of Physics, Toho University, Funabashi, Chiba 274-8510 (Japan); Nishimichi, Takahiro, E-mail: kashiwagi@utap.phys.s.u-tokyo.ac.jp [Institute for the Physics and Mathematics of the Universe, University of Tokyo, Kashiwa, Chiba 277-8568 (Japan)

    2015-02-01

    The most widely used Galactic extinction map is constructed assuming that the observed far-infrared (FIR) fluxes come entirely from Galactic dust. According to the earlier suggestion by Yahata et al., we consider how FIR emission of galaxies affects the SFD map. We first compute the surface number density of Sloan Digital Sky Survey (SDSS) DR7 galaxies as a function of the r-band extinction, A {sub r,} {sub SFD}. We confirm that the surface densities of those galaxies positively correlate with A {sub r,} {sub SFD} for A {sub r,} {sub SFD} < 0.1, as first discovered by Yahata et al. for SDSS DR4 galaxies. Next we construct an analytical model to compute the surface density of galaxies, taking into account the contamination of their FIR emission. We adopt a log-normal probability distribution for the ratio of 100 μm and r-band luminosities of each galaxy, y ≡ (νL){sub 100} {sub μm}/(νL) {sub r}. Then we search for the mean and rms values of y that fit the observed anomaly, using the analytical model. The required values to reproduce the anomaly are roughly consistent with those measured from the stacking analysis of SDSS galaxies. Due to the limitation of our statistical modeling, we are not yet able to remove the FIR contamination of galaxies from the extinction map. Nevertheless, the agreement with the model prediction suggests that the FIR emission of galaxies is mainly responsible for the observed anomaly. Whereas the corresponding systematic error in the Galactic extinction map is 0.1-1 mmag, it is directly correlated with galaxy clustering and thus needs to be carefully examined in precision cosmology.

  16. Methane adsorption on the surface of a model of shale: A density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Yuan-qiang, E-mail: zhuline518@163.com [School of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu 610500 (China); State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu 610500 (China); Su, Hong; Jing, Ya [School of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu 610500 (China); Guo, Jianchun [State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu 610500 (China); Tang, Junlei [School of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu 610500 (China)

    2016-11-30

    Highlights: • The adsorption of methane on kerogen was investigated by DFT method with D3 dispersion correction. • Methane prefers to be adsorbed on the sites directly above the carbon atoms of the kerogen. • The interaction energy with BSSE corrections is around 14 kJ mol{sup −1}. • RDG gradient isosurface depicted the van der Waals interactions between methane and kerogen. • The adsorption of methane on kerogen slightly depends upon the adsorption sites on kerogen as well as the orientations of methane. - Abstract: As a model of shale, one part of polycyclic aromatic ring was used to represent the kerogen surface with the structural heterogeneity. The adsorption mechanisms of methane on the surface of the kerogen were investigated by M06-2× functional with D3 dispersion correction. Nine stable adsorption sites and the orientations of methane (CH{sub 4}) on the surface of the kerogen were systematically considered. Information from different methods lead to the same conclusion that methane prefers to be adsorbed on the sites directly above the carbon atoms of the kerogen rather than above the center of the six-membered rings. The interactions between methane and the surface of the kerogen are the van der Waals interactions. The interaction energies with the basis set superposition error (BSSE) corrections are around 14 kJ mol{sup −1} at the M06-2×-D3/Jun-cc-pVDZ level. The RDG scatter graphs and the RDG gradient isosurface further illustrate that the interactions between methane and the surface of the kerogen belong to the van der Waals interactions. The weak interactions indicate that the adsorption of methane on the surface of the kerogen is physical adsorption and it slightly depends upon the adsorption sites on kerogen as well as the orientations of methane. These results are helpful for the understanding of the microcosmic mechanism of methane–shale interactions and for the exploitation of shale gas.

  17. Hydrodeoxygenation of Phenol to Benzene and Cyclohexane on Rh(111) and Rh(211) Surfaces: Insights from Density Functional Theory

    DEFF Research Database (Denmark)

    Garcia-Pintos, Delfina; Voss, Johannes; Jensen, Anker Degn

    2016-01-01

    Herein we describe the C-O cleavage of phenol and cyclohexanol over Rh (111) and Rh (211) surfaces using density functional theory calculations. Our analysis is complemented by a microkinetic model of the reactions, which indicates that the C-O bond cleavage of cyclohexanol is easier than...... that of phenol and that Rh (211) is more active than Rh (111) for both reactions. This indicates that phenol will react mainly following a pathway of initial hydrogenation to cyclohexanol followed by hydrodeoxygenation to cyclohexane. We show that there is a general relationship between the transition state...

  18. Vertical-cavity surface-emitting lasers enable high-density ultra-high bandwidth optical interconnects

    Science.gov (United States)

    Chitica, N.; Carlsson, J.; Svenson, L.-G.; Chacinski, M.

    2015-03-01

    Vertical-Cavity Surface-Emitting Lasers (VCSELs) are key components enabling power- and cost-efficient, high-density, ultra-high bandwidth parallel optical interconnects for data center and high-performance computing applications. This paper presents recent developments at TE Connectivity (TE) in the area of 25 Gb/s per channel-class VCSEL and optical transmitter technology for applications such as 100G and 400G Ethernet and Enhanced Data Rate InfiniBand pluggable and mid-board connectivity solutions.

  19. Carrier-Density Control of the SrTiO3 (001) Surface 2D Electron Gas studied by ARPES.

    Science.gov (United States)

    Walker, Siobhan McKeown; Bruno, Flavio Yair; Wang, Zhiming; de la Torre, Alberto; Riccó, Sara; Tamai, Anna; Kim, Timur K; Hoesch, Moritz; Shi, Ming; Bahramy, Mohammad Saeed; King, Phil D C; Baumberger, Felix

    2015-07-08

    The origin of the 2D electron gas (2DEG)stabilized at the bare surface of SrTiO3 (001) is investigated. Using high-resolution angle-resolved photoemission and core-level spectroscopy, it is shown conclusively that this 2DEG arises from light-induced oxygen vacancies. The dominant mechanism driving vacancy formation is identified, allowing unprecedented control over the 2DEG carrier density. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Surface nanostructuring of LiNbO3 by high-density electronic excitations

    International Nuclear Information System (INIS)

    El-Said, A.S.; Wilhelm, R.A.; Facsko, S.; Trautmann, C.

    2013-01-01

    Lithium niobate (LiNbO 3 ) single crystals were irradiated with high energy gold ions (0.5–2.2 GeV) at the UNILAC (GSI) and with 150-keV highly charged xenon ions from an EBIT (Electron Beam Ion Trap, HZDR). The surfaces of the irradiated crystals were analyzed by scanning force microscopy showing very similar topographic changes. Swift heavy ions and slow highly charged ions produce hillock-like nanostructures on the surface. In both cases, the energy deposition of the ions is characterized by dense localized electronic excitations and efficient transfer to the lattice. Furthermore, the irradiation results in a shift in the band gap energy as evidenced by UV–Vis absorption spectroscopy. Specific modifications (e.g. hillock size, energy loss threshold) induced by slow highly charged ions are discussed in comparison with effects due to the electronic energy loss by swift heavy ions

  1. Morphing Surfaces Enable Acoustophoretic Contactless Transport of Ultrahigh-Density Matter in Air

    Science.gov (United States)

    Foresti, Daniele; Sambatakakis, Giorgio; Bottan, Simone; Poulikakos, Dimos

    2013-01-01

    The controlled contactless transport of heavy drops and particles in air is of fundamental interest and has significant application potential. Acoustic forces do not rely on special material properties, but their utility in transporting heavy matter in air has been restricted by low power and poor controllability. Here we present a new concept of acoustophoresis, based on the morphing of a deformable reflector, which exploits the low reaction forces and low relaxation time of a liquid with enhanced surface tension through the use of thin overlaid membrane. An acoustically induced, mobile deformation (dimple) on the reflector surface enhances the acoustic field emitted by a line of discretized emitters and enables the countinuos motion of heavy levitated samples. With such interplay of emitters and reflecting soft-structure, a 5 mm steel sphere (0.5 grams) was contactlessly transported in air solely by acoustophoresis. PMID:24212104

  2. Morphing surfaces enable acoustophoretic contactless transport of ultrahigh-density matter in air.

    Science.gov (United States)

    Foresti, Daniele; Sambatakakis, Giorgio; Bottan, Simone; Poulikakos, Dimos

    2013-11-11

    The controlled contactless transport of heavy drops and particles in air is of fundamental interest and has significant application potential. Acoustic forces do not rely on special material properties, but their utility in transporting heavy matter in air has been restricted by low power and poor controllability. Here we present a new concept of acoustophoresis, based on the morphing of a deformable reflector, which exploits the low reaction forces and low relaxation time of a liquid with enhanced surface tension through the use of thin overlaid membrane. An acoustically induced, mobile deformation (dimple) on the reflector surface enhances the acoustic field emitted by a line of discretized emitters and enables the countinuos motion of heavy levitated samples. With such interplay of emitters and reflecting soft-structure, a 5 mm steel sphere (0.5 grams) was contactlessly transported in air solely by acoustophoresis.

  3. Surface nanostructuring of LiNbO{sub 3} by high-density electronic excitations

    Energy Technology Data Exchange (ETDEWEB)

    El-Said, A.S., E-mail: elsaid@kfupm.edu.sa [Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), 01328 Dresden (Germany); Physics Department, King Fahd University of Petroleum and Minerals, Dhahran 31261 (Saudi Arabia); Nuclear and Radiation Physics Lab, Physics Department, Faculty of Science, Mansoura University, 35516 Mansoura (Egypt); Wilhelm, R.A. [Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), 01328 Dresden (Germany); Technische Universität Dresden, 01062 Dresden (Germany); Facsko, S. [Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), 01328 Dresden (Germany); Trautmann, C. [GSI Helmholtz Centre for Heavy Ion Research, 64291 Darmstadt (Germany); Technische Universität Darmstadt, 64289 Darmstadt (Germany)

    2013-11-15

    Lithium niobate (LiNbO{sub 3}) single crystals were irradiated with high energy gold ions (0.5–2.2 GeV) at the UNILAC (GSI) and with 150-keV highly charged xenon ions from an EBIT (Electron Beam Ion Trap, HZDR). The surfaces of the irradiated crystals were analyzed by scanning force microscopy showing very similar topographic changes. Swift heavy ions and slow highly charged ions produce hillock-like nanostructures on the surface. In both cases, the energy deposition of the ions is characterized by dense localized electronic excitations and efficient transfer to the lattice. Furthermore, the irradiation results in a shift in the band gap energy as evidenced by UV–Vis absorption spectroscopy. Specific modifications (e.g. hillock size, energy loss threshold) induced by slow highly charged ions are discussed in comparison with effects due to the electronic energy loss by swift heavy ions.

  4. Density Determination and Metallographic Surface Preparation of Electron Beam Melted Ti6Al4V

    Science.gov (United States)

    2015-06-02

    Dossett and LtCol. Todd Lincoln of the United States Air Force – Dental Evaluation and Consultation Service for performing X-ray micro computed tomography...reconstruction surgeries due to loss of skull tissue. Infections can occur in the surgical site, which may be due to the surface topography of the...particles and pores are indicated by boxes and arrows, respectively. (C) X-ray micro computed tomography cross section image showing pores

  5. A finite-density calculation of the surface tension of isotropic-nematic interfaces

    International Nuclear Information System (INIS)

    Moore, B.G.; McMullen, W.E.

    1992-01-01

    The surface tension of the isotropic-nematic interface in a fluid of intermediate-sized hard particles is studied and calculated. The transition from isotropic to nematic is fixed to occur in a continuous fashion by varying the biaxiality of the model particles. A reversal in the preferred orientation of the bulk nematic relative to the isotropic-nematic interface suggests an oblique orientation of the bulk nematic. 32 refs., 8 figs

  6. Protein structural transition at negatively charged electrode surfaces. Effects of temperature and current density

    Czech Academy of Sciences Publication Activity Database

    Černocká, Hana; Ostatná, Veronika; Paleček, Emil

    2015-01-01

    Roč. 174, AUG 2015 (2015), s. 356-360 ISSN 0013-4686 R&D Projects: GA ČR(CZ) GAP301/11/2055; GA ČR(CZ) GA15-15479S; GA ČR(CZ) GA13-00956S Institutional support: RVO:68081707 Keywords : Bovine serum albumin * sensing of surface-attached protein stability * protein structural transition at Hg Subject RIV: BO - Biophysics Impact factor: 4.803, year: 2015

  7. Modeling of stimulated Brillouin scattering near the critical-density surface in the plasmas of direct-drive inertial confinement fusion targets

    International Nuclear Information System (INIS)

    Maximov, A.V.; Myatt, J.; Seka, W.; Short, R.W.; Craxton, R.S.

    2004-01-01

    OAK-B135 The nonlinear propagation of laser beams, smoothed by spatial and temporal bandwidth, near the critical density surface of direct-drive inertial confinement fusion (ICF) targets has been modeled. The interplay between filamentation and forward and backward stimulated Brillouin scattering (SBS) is described in the presence of light reflected from the critical density surface and high absorption of light near the critical density. The spectrum of backscattered light develops a red shift due to SBS, which can be seeded by the reflection of light from the critical surface. The intensity of backscattered light decreases moderately as the bandwidth of smoothing by spectral dispersion (SSD) is increased

  8. Healing of periodontal defects treated with enamel matrix proteins and root surface conditioning--an experimental study in dogs.

    Science.gov (United States)

    Sakallioğlu, Umur; Açikgöz, Gökhan; Ayas, Bülent; Kirtiloğlu, Tuğrul; Sakallioğlu, Eser

    2004-05-01

    Application of enamel matrix proteins has been introduced as an alternative method for periodontal regenerative therapy. It is claimed that this approach provides periodontal regeneration by a biological approach, i.e. creating a matrix on the root surfaces that promotes cementum, periodontal ligament (PDL) and alveolar bone regeneration, thus mimicking the events occurring during tooth development. Although there have been numerous in vitro and in vivo studies demonstrating periodontal regeneration, acellular cementum formation and clinical outcomes via enamel matrix proteins usage, their effects on the healing pattern of soft and hard periodontal tissues are not well-established and compared with root conditioning alone. In the present study, the effects of Emdogain (Biora, Malmö, Sweden), an enamel matrix derivative mainly composed of enamel matrix proteins (test), on periodontal wound healing were evaluated and compared with root surface conditioning (performed with 36% orthophosphoric acid) alone (control) histopathologically and histomorphometrically by means of the soft and hard tissue profile of periodontium. An experimental periodontitis model performed at premolar teeth of four dogs were used in the study and the healing pattern of periodontal tissues was evaluated at days 7, 14, 21, 28 (one dog at each day), respectively. At day 7, soft tissue attachment evaluated by means of connective tissue and/or epithelial attachment to the root surfaces revealed higher connective tissue attachment rate in the test group and the amount of new connective tissue proliferation in the test group was significantly greater than the control group (p0.05). A firm attachment of acellular cementum to the root dentin with functional organization of its collagen fibers was noted, and, the accumulation and organization of cellular cementum in the control group was more irregular than the cellular cementum formed in the test group. The amount of new bone was 2.41+/-0.75 mm in

  9. Charge-density waves studied at the surface and at the atomic scale in NbSe3

    International Nuclear Information System (INIS)

    Brun, Christophe; Wang, Zhao-Zhong; Monceau, Pierre; Brazovskii, Serguei

    2012-01-01

    We have studied by scanning tunneling microscopy (STM) the two charge-density wave (CDW) transitions in NbSe 3 on in situ cleaved (b,c) plane. We could identify the three types of chains existing inside a single unit cell as well as characterize how both CDWs are distributed on these elementary chains. We also followed between 5 and 140 K the temperature dependence of first-order CDW satellite spots, obtained from the Fourier transform of the STM images, to extract the surface critical temperatures (T s ). Whereas the high-temperature CDW appears to have comparable critical temperature to the bulk one, the low-T CDW transition occurs at T 2s =70–75K, more than 15 K above the bulk T 2b =59K while at exactly the same wave number. A reasonable mechanism for such an unusually high surface enhancement is a softening of transverse phonon modes involved in the CDW formation.

  10. Dielectric properties of nanosilica/low-density polyethylene composites: The surface chemistry of nanoparticles and deep traps induced by nanoparticles

    Directory of Open Access Journals (Sweden)

    S. Ju

    2014-09-01

    Full Text Available Four kinds of nanosilica particles with different surface modification were employed to fabricate low-density polyethylene (LDPE composites using melt mixing and hot molding methods. The surface chemistry of modified nanosilica was analyzed by X-ray photoelectron spectroscopy. All silica nanoparticles were found to suppress the space charge injection and accumulation, increase the volume resistivity, decrease the permittivity and dielectric loss factor at low frequencies, and decrease the dielectric breakdown strength of the LDPE polymers. The modified nanoparticles, in general, showed better dielectric properties than the unmodified ones. It was found that the carrier mobility, calculated from J–V curves using the Mott-Gurney equation, was much lower for the nanocomposites than for the neat LDPE.

  11. Recombination models for defects in silicon solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Steingrube, Silke

    2011-07-06

    Rocombination of charge carriers via defects is a substantial loss mechanism in solar cells. In this work, recombination models for three defect types in crystalline silicon (c-Si) solar cells are developed and analyzed. First, a model is developed to describe the injection dependence of the effective surface recombination velocity S{sub eff} of both SiN{sub x} and Al{sub 2}O{sub 3} passivated c-Si surfaces. This model relies on a damaged layer in the silicon close to the interface. A suitable parametrization is given that allows to reproduce the measured effective surface recombination velocity S{sub eff} of the investigated interfaces for all relevant injection densities and dopant densities. With the help of this model, we discuss possible reasons for the damage on a microscopic scale. Second, the interface between amorphous and crystalline silicon is investigated. A Shockley-Read-Hall (SRF) model is suggested to approximate the amphoteric properties of the defects at the interface. In contrast to the exact model, the approximate model has a closed-form-solution and is therefore easily integrated into device simulators. Physically motivated error bounds are derived which can help to decide in which cases the simplified model may be applied. For typical injection densities at interfaces, the error of the SRH model is small if the correlation energy of the donor- und acceptor-like defect distribution is positive and if the properties of charged defects are described by asymmetric capture cross sections for electrons and holes. In addition, the defect distribution must lie in between the quasi-Fermi levels for traps. In low-injection, e.g. when applied to the p-n junction of a solar cell or at low illumination levels, it may fail dramatically. Further, dark current-voltage curves (I-V curves) of c-Si solar cells having diode-ideality factors n{sub D} > 2 in forward direction, i.e. increase sub-exponentially in certain voltage ranges, are analyzed. These &apos

  12. Changes in structure and properties of Nb2O5 anodic films caused by generating anion defects on their surface

    International Nuclear Information System (INIS)

    Bayrachnyi, B.I.; Liashok, L.V.; Gomozov, V.P.; Skatkov, L.I.

    1989-01-01

    Changes in the structure as well as in electrical and optical properties of Nb 2 O 5 anodic oxide films during the extraction of oxygen anions from near-surface layers of the film are considered. It is shown that the anion extraction brings about a phase transition in the film which is accompanied by a change in conductivity resulting from structure distortions occurring during disordering in Nb 2 O 5 . (author)

  13. Stretch rate effects and flame surface densities in premixed turbulent combustion up to 1.25 MPa

    KAUST Repository

    Bagdanavicius, Audrius

    2015-11-01

    Independent research at two centres using a burner and an explosion bomb has revealed important aspects of turbulent premixed flame structure. Measurements at pressures and temperatures up to 1.25MPa and 673K in the two rigs were aimed at quantifying the influences of flame stretch rate and strain rate Markstein number, Masr , on both turbulent burning velocity and flame surface density. That on burning velocity is expressed through the stretch rate factor, Io , or probability of burning, Pb 0.5. These depend on Masr , but they grow in importance as the Karlovitz stretch factor, K, increases, and are evaluated from the associated burning velocity data. Planar laser tomography was employed to identify contours of reaction progress variable in both rigs. These enabled both an appropriate flame front for the measurement of the turbulent burning velocity to be identified, and flame surface densities, with the associated factors, to be evaluated. In the explosion measurements, these parameters were derived also from the flame surface area, the derived Pb 0.5 factor and the measured turbulent burning velocities. In the burner measurement they were calculated directly from the flame surface density, which was derived from the flame contours.A new overall correlation is derived for the Pb 0.5 factor, in terms of Masr at different K and this is discussed in the light of previous theoretical studies. The wrinkled flame surface area normalised by the area associated with the turbulent burning velocity measurement, and the ratio of turbulent to laminar burning velocity, ut /ul , are also evaluated. The higher the value of Pb0.5, the more effective is an increased flame wrinkling in increasing ut /ul A correlation of the product of k and the laminar flame thickness with Karlovitz stretch factor and Markstein number is explored using the present data and those of other workers. Some generality is revealed, enabling the wave length associated with the spatial change in mean

  14. A density functional study on properties of a Cu{sub 3}Zn material and CO adsorption onto its surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Tang, Qian-Lin, E-mail: qltang@xidian.edu.cn [Department of Applied Chemistry, School of Advanced Materials and Nanotechnology, Xidian University, No. 2 South Taibai Road, Xi’an, Shaanxi 710071 (China); Duan, Xiao-Xuan; Liu, Bei; Wei, An-Qing; Liu, Sheng-Long [Department of Applied Chemistry, School of Advanced Materials and Nanotechnology, Xidian University, No. 2 South Taibai Road, Xi’an, Shaanxi 710071 (China); Wang, Qi, E-mail: qwang@mail.xidian.edu.cn [Department of Applied Chemistry, School of Advanced Materials and Nanotechnology, Xidian University, No. 2 South Taibai Road, Xi’an, Shaanxi 710071 (China); Liang, Yan-Ping, E-mail: ypliang@mail.xidian.edu.cn [Department of Applied Chemistry, School of Advanced Materials and Nanotechnology, Xidian University, No. 2 South Taibai Road, Xi’an, Shaanxi 710071 (China); Ma, Xiao-Hua [Department of Applied Chemistry, School of Advanced Materials and Nanotechnology, Xidian University, No. 2 South Taibai Road, Xi’an, Shaanxi 710071 (China); State Key Discipline Laboratory of Wide Bandgap Semiconductor Technology, School of Advanced Materials and Nanotechnology, Xidian University, No. 2 South Taibai Road, Xi’an, Shaanxi 710071 (China)

    2016-02-15

    Graphical abstract: Periodic first-principles calculations have been utilized to evaluate the bulk and surface properties of a Cu{sub 3}Zn alloy. - Highlights: • The bulk and surface properties of a DO{sub 23}-Cu{sub 3}Zn alloy were studied with DFT-GGA. • The stability of Cu{sub 3}Zn surfaces correlates with the coordination of surface atoms. • Both the (1 1 4) and (2 1 4) facets are most likely observed in Cu{sub 3}Zn alloy particles. • Covalent bonding influences overwhelmingly the adsorption between CO and Cu{sub 3}Zn. - Abstract: Prior experimental and theoretical efforts have provided strong evidence that the formation of α-brass such as Cu{sub 3}Zn alloys in Cu/ZnO/Al{sub 2}O{sub 3} CO{sub 2}/CO hydrogenation catalysts enhances dramatically the catalytic activity toward methanol synthesis. In this work, a density functional theory (DFT) slab model has been adopted to get information concerning the bulk and surface properties of DO{sub 23}-like Cu{sub 3}Zn and to explore CO molecular adsorption, which will help pave the way to future rationalization of the impact of surface alloying on Cu/ZnO-based catalysis for CO{sub 2} and CO hydrogenations. Our calculations imply that the bulk modulus and cohesive energy of the binary solid solution lie between the corresponding ones for the individual components, but only the former quantity equals its composition weighted average. From the DFT-computed surface energies, the stability of Cu{sub 3}Zn surfaces was predicted to be reinforced in the sequence (1 1 0) < (1 0 1) < (1 1 1) < (1 0 0) = (0 0 1) < (2 1 4) < (1 1 4), which can be interpreted as sensitive to the density change of surface dangling bonds. The downward shifts in the C–O stretch frequency measured experimentally over methanol synthesis catalysts at successively elevated reduction temperatures were correctly reproduced by the present simulation for the adsorption of CO to take place at Cu{sub 3}Zn(1 1 4), Cu{sub 3}Zn(2 1 4) and, as a reference

  15. Clarification of the interaction between Au atoms and the anatase TiO2 (112) surface using density functional theory

    Science.gov (United States)

    Tada, Kohei; Koga, Hiroaki; Okumura, Mitsutaka; Tanaka, Shingo

    2018-04-01

    A model (112) surface slab of anatase TiO2 (112) was optimized, and the adsorption of Au atoms onto the (112) surface was investigated by first-principles calculations based on DFT (density functional theory) with the generalized gradient approximation (GGA). Furthermore, the results were compared with those of Au/anatase TiO2 (101) system. The (112) surface has a ridge and a groove (zig-zag structure). The Au atoms were strongly adsorbed in the grooves but became unstable as they climbed toward the ridges, and the promotion of electrons in the 5d orbitals to the 6s and 6p orbitals in the absorbed Au atom occurred. At the Au/anatase TiO2 interface, the Au-Ti4+ coordinate bond in the (112) system is stronger than that in the (101) system because the promotion of electrons is greater in the former interaction than the latter. The results suggest that Au/anatase TiO2 catalysts with a higher dispersion of Au nanoparticles could be prepared when the (112) surface is preferentially exposed.

  16. Metal-like Band Structures of Ultrathin Si {111} and {112} Surface Layers Revealed through Density Functional Theory Calculations.

    Science.gov (United States)

    Tan, Chih-Shan; Huang, Michael H

    2017-09-04

    Density functional theory calculations have been performed on Si (100), (110), (111), and (112) planes with tunable number of planes for evaluation of their band structures and density of states profiles. The purpose is to see whether silicon can exhibit facet-dependent properties derived from the presence of a thin surface layer having different band structures. No changes have been observed for single to multiple layers of Si (100) and (110) planes with a consistent band gap between the valence band and the conduction band. However, for 1, 2, 4, and 5 Si (111) and (112) planes, metal-like band structures were obtained with continuous density of states going from the valence band to the conduction band. For 3, 6, and more Si (111) planes, as well as 3 and 6 Si (112) planes, the same band structure as that seen for Si (100) and (110) planes has been obtained. Thus, beyond a layer thickness of five Si (111) planes at ≈1.6 nm, normal semiconductor behavior can be expected. The emergence of metal-like band structures for the Si (111) and (112) planes are related to variation in Si-Si bond length and bond distortion plus 3s and 3p orbital electron contributions in the band structure. This work predicts possession of facet-dependent electrical properties of silicon with consequences in FinFET transistor design. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Electron density in surface barrier discharge emerging at argon/water interface: quantification for streamers and leaders

    Science.gov (United States)

    Cvetanović, Nikola; Galmiz, Oleksandr; Synek, Petr; Zemánek, Miroslav; Brablec, Antonín; Hoder, Tomáš

    2018-02-01

    Optical emission spectroscopy, fast intensified CCD imaging and electrical measurements were applied to investigate the basic plasma parameters of surface barrier discharge emerging from a conductive water electrode. The discharge was generated at the triple-line interface of atmospheric pressure argon gas and conductive water solution at the fused silica dielectrics using a sinusoidal high-voltage waveform. The spectroscopic methods of atomic line broadening and molecular spectroscopy were used to determine the electron densities and the gas temperature in the active plasma. These parameters were obtained for both applied voltage polarities and resolved spatially. Two different spectral signatures were identified in the spatially resolved spectra resulting in electron densities differing by two orders of magnitude. It is shown that two discharge mechanisms take a place: the streamer and the leader one, with electron densities of 1014 and 1016 cm‑3, respectively. This spectroscopic evidence is supported by the combined diagnostics of electrical current measurements and phase-resolved intensified CCD camera imaging.

  18. Studies on Impingement Effects of Low Density Jets on Surfaces — Determination of Shear Stress and Normal Pressure

    Science.gov (United States)

    Sathian, Sarith. P.; Kurian, Job

    2005-05-01

    This paper presents the results of the Laser Reflection Method (LRM) for the determination of shear stress due to impingement of low-density free jets on flat plate. For thin oil film moving under the action of aerodynamic boundary layer the shear stress at the air-oil interface is equal to the shear stress between the surface and air. A direct and dynamic measurement of the oil film slope is measured using a position sensing detector (PSD). The thinning rate of oil film is directly measured which is the major advantage of the LRM over LISF method. From the oil film slope history, direct calculation of the shear stress is done using a three-point formula. For the full range of experiment conditions Knudsen numbers varied till the continuum limit of the transition regime. The shear stress values for low-density flows in the transition regime are thus obtained using LRM and the measured values of shear show fair agreement with those obtained by other methods. Results of the normal pressure measurements on a flat plate in low-density jets by using thermistors as pressure sensors are also presented in the paper. The normal pressure profiles obtained show the characteristic features of Newtonian impact theory for hypersonic flows.

  19. Delineation of Crystalline Extended Defects on Multicrystalline Silicon Wafers

    Directory of Open Access Journals (Sweden)

    Mohamed Fathi

    2007-01-01

    Full Text Available We have selected Secco and Yang etch solutions for the crystalline defect delineation on multicrystalline silicon (mc-Si wafers. Following experimentations and optimization of Yang and Secco etching process parameters, we have successfully revealed crystalline extended defects on mc-Si surfaces. A specific delineation process with successive application of Yang and Secco agent on the same sample has proved the increased sensitivity of Secco etch to crystalline extended defects in mc-Si materials. The exploration of delineated mc-Si surfaces indicated that strong dislocation densities are localized mainly close to the grain boundaries and on the level of small grains in size (below 1 mm. Locally, we have observed the formation of several parallel dislocation lines, perpendicular to the grain boundaries. The overlapping of several dislocations lines has revealed particular forms for etched pits of dislocations.

  20. Impact of Molecular Orientation and Packing Density on Electronic Polarization in the Bulk and at Surfaces of Organic Semiconductors

    KAUST Repository

    Ryno, Sean

    2016-05-16

    The polarizable environment surrounding charge carriers in organic semiconductors impacts the efficiency of the charge transport process. Here, we consider two representative organic semiconductors, tetracene and rubrene, and evaluate their polarization energies in the bulk and at the organic-vacuum interface using a polarizable force field that accounts for induced-dipole and quadrupole interactions. Though both oligoacenes pack in a herringbone motif, the tetraphenyl substituents on the tetracene backbone of rubrene alter greatly the nature of the packing. The resulting change in relative orientations of neighboring molecules is found to reduce the bulk polarization energy of holes in rubrene by some 0.3 eV when compared to tetracene. The consideration of model organic-vacuum interfaces highlights the significant variation in the electrostatic environment for a charge carrier at a surface although the net change in polarization energy is small; interestingly, the environment of a charge even just one layer removed from the surface can be viewed already as representative of the bulk. Overall, it is found that in these herringbone-type layered crystals the polarization energy has a much stronger dependence on the intralayer packing density than interlayer packing density.