WorldWideScience

Sample records for surface dislocation density

  1. Estimation of dislocations density and distribution of dislocations during ECAP-Conform process

    Science.gov (United States)

    Derakhshan, Jaber Fakhimi; Parsa, Mohammad Habibi; Ayati, Vahid; Jafarian, Hamidreza

    2018-01-01

    Dislocation density of coarse grain aluminum AA1100 alloy (140 µm) that was severely deformed by Equal Channel Angular Pressing-Conform (ECAP-Conform) are studied at various stages of the process by electron backscattering diffraction (EBSD) method. The geometrically necessary dislocations (GNDs) density and statistically stored dislocations (SSDs) densities were estimate. Then the total dislocations densities are calculated and the dislocation distributions are presented as the contour maps. Estimated average dislocations density for annealed of about 2×1012 m-2 increases to 4×1013 m-2 at the middle of the groove (135° from the entrance), and they reach to 6.4×1013 m-2 at the end of groove just before ECAP region. Calculated average dislocations density for one pass severely deformed Al sample reached to 6.2×1014 m-2. At micrometer scale the behavior of metals especially mechanical properties largely depend on the dislocation density and dislocation distribution. So, yield stresses at different conditions were estimated based on the calculated dislocation densities. Then estimated yield stresses were compared with experimental results and good agreements were found. Although grain size of material did not clearly change, yield stress shown intensive increase due to the development of cell structure. A considerable increase in dislocations density in this process is a good justification for forming subgrains and cell structures during process which it can be reason of increasing in yield stress.

  2. Ultrasound as a probe of dislocation density in aluminum

    International Nuclear Information System (INIS)

    Mujica, Nicolás; Cerda, Maria Teresa; Espinoza, Rodrigo; Lisoni, Judit; Lund, Fernando

    2012-01-01

    Graphical abstract: Display Omitted - Abstract: Dislocations are at the heart of the plastic behavior of crystalline materials yet it is notoriously difficult to perform quantitative, non-intrusive measurements of their single or collective properties. Dislocation density is a critical variable that determines dislocation mobility, strength and ductility. On the one hand, individual dislocations can be probed in detail with transmission electron microscopy. On the other hand, their collective properties must be simulated numerically. Here we show that ultrasound technology can be used to measure dislocation density. This development rests on theory—a generalization of the Granato–Lücke theory for the interaction of elastic waves with dislocations—and resonant ultrasound spectroscopy (RUS) measurements. The chosen material is aluminum, to which different dislocation contents were induced through annealing and cold-rolling processes. The dislocation densities obtained with RUS compare favorably with those inferred from X-ray diffraction, using the modified Williamson–Hall method.

  3. 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)

  4. Method to reduce dislocation density in silicon using stress

    Science.gov (United States)

    Buonassisi, Anthony; Bertoni, Mariana; Argon, Ali; Castellanos, Sergio; Fecych, Alexandria; Powell, Douglas; Vogl, Michelle

    2013-03-05

    A crystalline material structure with reduced dislocation density and method of producing same is provided. The crystalline material structure is annealed at temperatures above the brittle-to-ductile transition temperature of the crystalline material structure. One or more stress elements are formed on the crystalline material structure so as to annihilate dislocations or to move them into less harmful locations.

  5. Epitaxial growth of Ge strain relaxed buffer on Si with low threading dislocation density

    OpenAIRE

    Abedin, Ahmad; Asadollahi, Ali; Garidis, Konstantinos; Hellström, Per-Erik; Östling, Mikael

    2016-01-01

    Epitaxial Ge with low dislocation density is grown on a low temperature grown Ge seed layer on Si substrate by reduced pressure chemical vapor deposition. The surface topography measured by AFM shows that the strain relaxation occurred through pit formation which resulted in freezing the defects at Ge/Si interface. Moreover a lower threading dislocation density compared to conventional strain relaxed Ge buffers on Si was observed. We show that by growing the first layer at temperatures below ...

  6. Single crystal plasticity by modeling dislocation density rate behavior

    Energy Technology Data Exchange (ETDEWEB)

    Hansen, Benjamin L [Los Alamos National Laboratory; Bronkhorst, Curt [Los Alamos National Laboratory; Beyerlein, Irene [Los Alamos National Laboratory; Cerreta, E. K. [Los Alamos National Laboratory; Dennis-Koller, Darcie [Los Alamos National Laboratory

    2010-12-23

    The goal of this work is to formulate a constitutive model for the deformation of metals over a wide range of strain rates. Damage and failure of materials frequently occurs at a variety of deformation rates within the same sample. The present state of the art in single crystal constitutive models relies on thermally-activated models which are believed to become less reliable for problems exceeding strain rates of 10{sup 4} s{sup -1}. This talk presents work in which we extend the applicability of the single crystal model to the strain rate region where dislocation drag is believed to dominate. The elastic model includes effects from volumetric change and pressure sensitive moduli. The plastic model transitions from the low-rate thermally-activated regime to the high-rate drag dominated regime. The direct use of dislocation density as a state parameter gives a measurable physical mechanism to strain hardening. Dislocation densities are separated according to type and given a systematic set of interactions rates adaptable by type. The form of the constitutive model is motivated by previously published dislocation dynamics work which articulated important behaviors unique to high-rate response in fcc systems. The proposed material model incorporates thermal coupling. The hardening model tracks the varying dislocation population with respect to each slip plane and computes the slip resistance based on those values. Comparisons can be made between the responses of single crystals and polycrystals at a variety of strain rates. The material model is fit to copper.

  7. Density functional theory studies of screw dislocation core structures in bcc metals

    DEFF Research Database (Denmark)

    Frederiksen, Søren Lund; Jacobsen, Karsten Wedel

    2003-01-01

    The core structures of (I 11) screw dislocations in bee metals are studied using density functional theory in the local-density approximation. For Mo and Fe, direct calculations of the core structures show the cores to be symmetric with respect to 180degrees rotations around an axis perpendicular...... to the dislocation line. The magnetic moment in the Fe core is shown to be reduced relative to the bulk value. Calculations of gamma surfaces and the elastic constants B, C' and c(44) are reported for Fe and all group VB and VIB metals. Using a criterion suggested by Vitek and Duesbery the calculations point...

  8. Low threading dislocation density aluminum nitride on silicon carbide through the use of reduced temperature interlayers

    Science.gov (United States)

    Foronda, Humberto M.; Wu, Feng; Zollner, Christian; Alif, Muhammad Esmed; Saifaddin, Burhan; Almogbel, Abdullah; Iza, Michael; Nakamura, Shuji; DenBaars, Steven P.; Speck, James S.

    2018-02-01

    In this work, reduced threading dislocation density AlN on (0 0 0 1) 6H-SiC was realized through the use of reduced temperature AlN interlayers in the metalorganic chemical vapor deposition growth. We explored the dependence of the interlayer growth temperature on the AlN crystal quality, defect density, and surface morphology. The crystal quality was characterized using omega rocking curve scans and the threading dislocation density was determined by plan view transmission electron microscopy. The growth resulted in a threading dislocation density of 7 × 108 cm-2 indicating a significant reduction in the defect density of AlN in comparison to direct growth of AlN on SiC (∼1010 cm-2). Atomic force microscopy images demonstrated a clear step-terrace morphology that is consistent with step flow growth at high temperature. Reducing the interlayer growth temperature increased the TD inclination and thus enhanced TD-TD interactions. The TDD was decreased via fusion and annihilation reactions.

  9. Low threading dislocation density aluminum nitride on silicon carbide through the use of reduced temperature interlayers

    KAUST Repository

    Foronda, Humberto M.

    2017-11-23

    In this work, reduced threading dislocation density AlN on (0 0 0 1) 6H-SiC was realized through the use of reduced temperature AlN interlayers in the metalorganic chemical vapor deposition growth. We explored the dependence of the interlayer growth temperature on the AlN crystal quality, defect density, and surface morphology. The crystal quality was characterized using omega rocking curve scans and the threading dislocation density was determined by plan view transmission electron microscopy. The growth resulted in a threading dislocation density of 7 × 108 cm−2 indicating a significant reduction in the defect density of AlN in comparison to direct growth of AlN on SiC (∼1010 cm−2). Atomic force microscopy images demonstrated a clear step-terrace morphology that is consistent with step flow growth at high temperature. Reducing the interlayer growth temperature increased the TD inclination and thus enhanced TD-TD interactions. The TDD was decreased via fusion and annihilation reactions.

  10. 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)

  11. Dislocation

    Science.gov (United States)

    ... forcefully on a body part, such as your hip or shoulder. Heredity. Some people are born with ligaments that are looser and more prone to injury ... accidents. These are the most common cause of hip dislocations, especially for people ... the muscles, ligaments and tendons that reinforce the injured joint Nerve ...

  12. Modeling the effect of dislocation density on the strength statistics in nanoindentation

    Science.gov (United States)

    Crone, Joshua C.; Munday, Lynn B.; Ramsey, James J.; Knap, Jaroslaw

    2018-01-01

    High variability in material strength is observed when the characteristic length scale of the specimen or stressed region approaches the mean dislocation spacing. However, few efforts have been made, either through experimentation or simulation, to quantify the distributions of material strength in this regime. In the present work, we investigate the effect of dislocation density on the statistical distribution of the critical indenter force required to initiate plasticity in nanoindentation. By coupling discrete dislocation dynamics with the finite element method, we are able to quantify the effect of initial dislocation density, {ρ }o, on both the mean and standard deviation of the critical force. Our results suggest a {ρ }o-1/2 power law scaling for both the mean and standard deviation.

  13. A statistical analysis of the elastic distortion and dislocation density fields in deformed crystals

    KAUST Repository

    Mohamed, Mamdouh S.

    2015-05-18

    The statistical properties of the elastic distortion fields of dislocations in deforming crystals are investigated using the method of discrete dislocation dynamics to simulate dislocation structures and dislocation density evolution under tensile loading. Probability distribution functions (PDF) and pair correlation functions (PCF) of the simulated internal elastic strains and lattice rotations are generated for tensile strain levels up to 0.85%. The PDFs of simulated lattice rotation are compared with sub-micrometer resolution three-dimensional X-ray microscopy measurements of rotation magnitudes and deformation length scales in 1.0% and 2.3% compression strained Cu single crystals to explore the linkage between experiment and the theoretical analysis. The statistical properties of the deformation simulations are analyzed through determinations of the Nye and Kröner dislocation density tensors. The significance of the magnitudes and the length scales of the elastic strain and the rotation parts of dislocation density tensors are demonstrated, and their relevance to understanding the fundamental aspects of deformation is discussed.

  14. Density functional theory studies of screw dislocation core structures in bcc metals

    DEFF Research Database (Denmark)

    Frederiksen, Søren Lund; Jacobsen, Karsten Wedel

    2003-01-01

    The core structures of (I 11) screw dislocations in bee metals are studied using density functional theory in the local-density approximation. For Mo and Fe, direct calculations of the core structures show the cores to be symmetric with respect to 180degrees rotations around an axis perpendicular...

  15. Intermittent dislocation density fluctuations in crystal plasticity from a phase-field crystal model

    DEFF Research Database (Denmark)

    Tarp, Jens M.; Angheluta, Luiza; Mathiesen, Joachim

    2014-01-01

    . Dislocation number fluctuations exhibit a power-law spectral density 1/f2 at high frequencies f. The probability distribution of number fluctuations becomes bimodal at low driving rates corresponding to a scenario where low density of defects alternates at irregular times with high populations of defects. We...

  16. Determining dislocation densities from the extinction effect (review)

    International Nuclear Information System (INIS)

    Ivanov, A.N.; Polyakov, A.M.; Skakov, Yu.A.

    1987-01-01

    Much attention is being given to dynamic x-ray scattering in crystals containing defects. As general diffraction theory for crystals with defects does not at present extend beyond formal expressions and there is no rigorous theory of diffraction by crystals containing dislocations, one describes extinction in a nonideal crystal via phenomenological theories. In this paper, the authors review the various methods of analyzing the dislocation structure from the integral intensities which are based on three extinction models: Darwin's extinction theory; mosaic-crystal scattering theory; and the transport equations method proposed by Stephan for Bragg geometry and Laue geometry. The most rigorous method in a theoretical respect of those covered in this review is based on Kato's extinction theory. The authors consider it necessary to devise a general theory of x-ray scattering for crystals with any type of long-range order in the displacement pattern, although this paper has dealt with some of the applications of quantum mechanics and statistical physics in describing diffraction

  17. Evaluation of dislocation density in copper and brass α deformed by XRD peak width analysis

    International Nuclear Information System (INIS)

    Sousa, Talita Gama de

    2014-01-01

    The determination of dislocation density in metallic materials has been available for many years in scientific environment. This is due to the fact that the dislocations are the main responsible for plastic deformation, which, thereafter, markedly influences the mechanical properties. In this work, the dislocation density was analyzed through peak broadening of Xray diffraction (XRD) using Convolutional Multiple Whole Profile (CMWP) program. The measurements obtained by XRD were compared with those obtained from images observed by transmission electronic microscopy (TEM). The materials used in this study were pure copper and brass α as alloy 268 (6 % Cu and 34 % Zn), deformed by rolling and ECA (equal channel angular extrusion) processes. The results indicate that the XRD is a powerful tool for the characterization of the microstructure in relation to the dislocation density, as they were consistent to the TEM measurements, and also showed good relationship with measurements of hardness. Furthermore, through the dislocation density it was possible to verify the influence of stacking fault energy (SFE) in the evolution of the copper samples deformation process and its alloy, and that the presence of texture in rolled samples did not impair the measurements obtained by XRD technique. (author)

  18. Self-organized pattern formation of biomolecules at silicon surfaces: Intended application of a dislocation network

    Energy Technology Data Exchange (ETDEWEB)

    Kittler, M. [IHP, Im Technologiepark 25, 15236 Frankfurt (Oder) (Germany)]. E-mail: kittler@ihp-microelectronics.com; Yu, X. [IHP, Im Technologiepark 25, 15236 Frankfurt (Oder) (Germany); Vyvenko, O.F. [IHP, Im Technologiepark 25, 15236 Frankfurt (Oder) (Germany); Birkholz, M. [IHP, Im Technologiepark 25, 15236 Frankfurt (Oder) (Germany); Seifert, W. [IHP, Im Technologiepark 25, 15236 Frankfurt (Oder) (Germany); Reiche, M. [MPI fuer Mikrostrukturphysik, Weinberg 2, 06120 Halle (Germany); Wilhelm, T. [MPI fuer Mikrostrukturphysik, Weinberg 2, 06120 Halle (Germany); Arguirov, T. [BTU Cottbus, Experimental-Physik II, Konrad-Wachsmann-Allee 1, 03046 Cottbus (Germany); Wolff, A. [IPHT, Albert-Einstein-Str. 9, 07745 Jena (Germany); Fritzsche, W. [IPHT, Albert-Einstein-Str. 9, 07745 Jena (Germany); Seibt, M. [IV. Physikalisches Institut, Georg-August-Universitaet Goettingen, Friedrich-Hund-Platz 1, 37077 Goettingen (Germany)

    2006-07-15

    Defined placement of biomolecules at Si surfaces is a precondition for a successful combination of Si electronics with biological applications. We aim to realize this by Coulomb interaction of biomolecules with dislocations in Si. The dislocations form charged lines and they will be surrounded with a space charge region being connected with an electric field. The electric stray field in a solution of biomolecules, caused by dislocations located close to the Si surface, was estimated to yield values up to few kVcm{sup -1}. A regular dislocation network can be formed by wafer direct bonding at the interface between the bonded wafers in case of misorientation. The adjustment of misorientation allows the variation of the distance between dislocations in a range from 10 nm to a few {mu}m. This is appropriate for nanobiotechnology dealing with protein or DNA molecules with sizes in the nm and lower {mu}m range. Actually, we achieved a distance between the dislocations of 10-20 nm. Also the existence of a distinct electric field formed by the dislocation network was demonstrated by the technique of the electron-beam-induced current (EBIC). Because of the relatively short range of the field, the dislocations have to be placed close to the surface. We positioned the dislocation network in an interface being 200 nm parallel to the Si surface by layer transfer techniques using hydrogen implantation and bonding. Based on EBIC and luminescence data we postulate a barrier of the dislocations at the as bonded interface < 100 meV. We plan to dope the dislocations with metal atoms to increase the electric field. We demonstrated that regular periodic dislocation networks close to the Si surface formed by bonding are realistic candidates for self-organized placing of biomolecules. Experiments are underway to test whether biomolecules decorate the pattern of the dislocation lines.

  19. Effect of strain rate and dislocation density on the twinning behavior in tantalum

    Energy Technology Data Exchange (ETDEWEB)

    Florando, Jeffrey N., E-mail: florando1@llnl.gov; Swift, Damian C.; Barton, Nathan R.; McNaney, James M.; Kumar, Mukul [Lawrence Livermore National Laboratory, 7000 East Ave., Livermore, CA 94550 (United States); El-Dasher, Bassem S. [TerraPower LLC, Bellevue, WA 98005 (United States); Chen, Changqiang [Materials Research Laboratory, University of Illinois at Urbana Champaign, Urbana, IL 61801 (United States); Ramesh, K. T.; Hemker, Kevin J. [Department of Mechanical Engineering, Johns Hopkins University, Baltimore, MD 21218 (United States)

    2016-04-15

    The conditions which affect twinning in tantalum have been investigated across a range of strain rates and initial dislocation densities. Tantalum samples were subjected to a range of strain rates, from 10{sup −4}/s to 10{sup 3}/s under uniaxial stress conditions, and under laser-induced shock-loading conditions. In this study, twinning was observed at 77 K at strain rates from 1/s to 10{sup 3}/s, and during laser-induced shock experiments. The effect of the initial dislocation density, which was imparted by deforming the material to different amounts of pre-strain, was also studied, and it was shown that twinning is suppressed after a given amount of pre-strain, even as the global stress continues to increase. These results indicate that the conditions for twinning cannot be represented solely by a critical global stress value, but are also dependent on the evolution of the dislocation density. In addition, the analysis shows that if twinning is initiated, the nucleated twins may continue to grow as a function of strain, even as the dislocation density continues to increase.

  20. Length-scale effect due to periodic variation of geometrically necessary dislocation densities

    DEFF Research Database (Denmark)

    Oztop, M. S.; Niordson, Christian Frithiof; Kysar, J. W.

    2013-01-01

    Strain gradient plasticity theories have been successful in predicting qualitative aspects of the length scale effect, most notably the increase in yield strength and hardness as the size of the deforming volume decreases. However new experimental methodologies enabled by recent developments...... the microstructure of deformed metals in addition to the size effect. Recent GND measurements have revealed a distribution of length scales that evolves within a metal undergoing plastic deformation. Furthermore, these experiments have shown an accumulation of GND densities in cell walls as well as a variation...... of the saturation value of dislocation densities in these cell walls and dislocation structures. In this study, a strain gradient plasticity framework is extended by incorporating the physical quantities obtained from experimental observations: the quasi-periodicity and the saturation value of GND densities...

  1. Determination of dislocation density by electron backscatter diffraction and X-ray line profile analysis in ferrous lath martensite

    International Nuclear Information System (INIS)

    Berecz, Tibor; Jenei, Péter; Csóré, András; Lábár, János; Gubicza, Jenő

    2016-01-01

    The microstructure and the dislocation density in as-quenched ferrous lath martensite were studied by different methods. The blocks, packets and variants formed due to martensitic transformation were identified and their sizes were determined by electron backscatter diffraction (EBSD). Concomitant transmission electron microscopy (TEM) investigation revealed that the laths contain subgrains with the size between 50 and 100 nm. A novel evaluation procedure of EBSD images was elaborated for the determination of the density and the space distribution of geometrically necessary dislocations from the misorientation distribution. The total dislocation density obtained by X-ray diffraction line profile analysis was in good agreement with the value determined by EBSD, indicating that the majority of dislocations formed due to martensitic transformation during quenching are geometrically necessary dislocations.

  2. A numerical spectral approach to solve the dislocation density transport equation

    International Nuclear Information System (INIS)

    Djaka, K S; Taupin, V; Berbenni, S; Fressengeas, C

    2015-01-01

    A numerical spectral approach is developed to solve in a fast, stable and accurate fashion, the quasi-linear hyperbolic transport equation governing the spatio-temporal evolution of the dislocation density tensor in the mechanics of dislocation fields. The approach relies on using the Fast Fourier Transform algorithm. Low-pass spectral filters are employed to control both the high frequency Gibbs oscillations inherent to the Fourier method and the fast-growing numerical instabilities resulting from the hyperbolic nature of the transport equation. The numerical scheme is validated by comparison with an exact solution in the 1D case corresponding to dislocation dipole annihilation. The expansion and annihilation of dislocation loops in 2D and 3D settings are also produced and compared with finite element approximations. The spectral solutions are shown to be stable, more accurate for low Courant numbers and much less computation time-consuming than the finite element technique based on an explicit Galerkin-least squares scheme. (paper)

  3. Metal viscoplasticity with two-temperature thermodynamics and two dislocation densities

    Science.gov (United States)

    Roy Chowdhury, Shubhankar; Kar, Gurudas; Roy, Debasish; Reddy, J. N.

    2018-03-01

    Posed within the two-temperature theory of non-equilibrium thermodynamics, we propose a model for thermoviscoplastic deformation in metals. We incorporate the dynamics of dislocation densities-mobile and forest—that play the role of internal state variables in the formulation. The description based on two temperatures appears naturally when one recognizes that the thermodynamic system undergoing viscoplastic deformation is composed of two weakly interacting subsystems, viz. a kinetic-vibrational subsystem of the vibrating atomic lattices and a configurational subsystem of the slower degrees of freedom relating to defect motion, each with its own temperature. Starting with a basic model that involves only homogeneous deformation, a three-dimensional model for inhomogeneous viscoplasticity applicable to finite deformation is charted out in an overstress driven viscoplastic deformation framework. The model shows how the coupled evolutions of mobile and forest dislocation densities, which are critically influenced by the dynamics of configurational temperature, govern the strength and ductility of the metal. Unlike most contemporary models, the current proposal also affords a prediction of certain finer details as observed in the experimental data on stress-strain behaviour of metals and this in turn enhances the understanding of the evolving and interacting dislocation densities.

  4. Metal viscoplasticity with two-temperature thermodynamics and two dislocation densities

    Science.gov (United States)

    Roy Chowdhury, Shubhankar; Kar, Gurudas; Roy, Debasish; Reddy, J. N.

    2017-12-01

    Posed within the two-temperature theory of non-equilibrium thermodynamics, we propose a model for thermoviscoplastic deformation in metals. We incorporate the dynamics of dislocation densities-mobile and forest—that play the role of internal state variables in the formulation. The description based on two temperatures appears naturally when one recognizes that the thermodynamic system undergoing viscoplastic deformation is composed of two weakly interacting subsystems, viz. a kinetic-vibrational subsystem of the vibrating atomic lattices and a configurational subsystem of the slower degrees of freedom relating to defect motion, each with its own temperature. Starting with a basic model that involves only homogeneous deformation, a three-dimensional model for inhomogeneous viscoplasticity applicable to finite deformation is charted out in an overstress driven viscoplastic deformation framework. The model shows how the coupled evolutions of mobile and forest dislocation densities, which are critically influenced by the dynamics of configurational temperature, govern the strength and ductility of the metal. Unlike most contemporary models, the current proposal also affords a prediction of certain finer details as observed in the experimental data on stress-strain behaviour of metals and this in turn enhances the understanding of the evolving and interacting dislocation densities.

  5. Size and density repartition of dislocation loops created by electron irradiation in CdTe. Sur l'origine des inhomogeneites de taille et de concentration des boucles de dislocation creees par irradiation electronique dans le CdTe

    Energy Technology Data Exchange (ETDEWEB)

    Gue, A.M.; Esteve, D.; Idrissi-Saba, H. (L.A.A.S., 31 Toulouse (FR)); Djafari-Rouhani, M. (Toulouse-3 Univ., 31 (FR))

    1991-01-01

    The chemical reaction rate theory has been developed in order to describe the dynamics of electron irradiation damage in CdTe. The surface effects have been taken into account through the diffusion of interstitials towards the surfaces. This model shows that, due to the surface effects, interstitial, vacancy and dislocation loop concentrations exhibit a gradient normal to the foil. For the same reason, the loop size is distributed around a mean value. The interstitial recombination rate on dislocation loops has been calculated and it has been shown that interstitial diffusion towards the loops is likely to occur. As a consequence, a density gradient is generated around the loop and modifies the growth dynamics.

  6. A dislocation density based micromechanical constitutive model for Sn-Ag-Cu solder alloys

    Science.gov (United States)

    Liu, Lu; Yao, Yao; Zeng, Tao; Keer, Leon M.

    2017-10-01

    Based on the dislocation density hardening law, a micromechanical model considering the effects of precipitates is developed for Sn-Ag-Cu solder alloys. According to the microstructure of the Sn-3.0Ag-0.5Cu thin films, intermetallic compounds (IMCs) are assumed as sphere particles embedded in the polycrystalline β-Sn matrix. The mechanical behavior of polycrystalline β-Sn matrix is determined by the elastic-plastic self-consistent method. The existence of IMCs not only impedes the motion of dislocations but also increases the overall stiffness. Thus, a dislocation density based hardening law considering non-shearable precipitates is adopted locally for single β-Sn crystal, and the Mori-Tanaka scheme is applied to describe the overall viscoplastic behavior of solder alloys. The proposed model is incorporated into finite element analysis and the corresponding numerical implementation method is presented. The model can describe the mechanical behavior of Sn-3.0Ag-0.5Cu and Sn-1.0Ag-0.5Cu alloys under high strain rates at a wide range of temperatures. Furthermore, the overall Young’s modulus changes due to different contents of IMCs is predicted and compared with experimental data. Results show that the proposed model can describe both elastic and inelastic behavior of solder alloys with reasonable accuracy.

  7. Weak-beam scanning transmission electron microscopy for quantitative dislocation density measurement in steels.

    Science.gov (United States)

    Yoshida, Kenta; Shimodaira, Masaki; Toyama, Takeshi; Shimizu, Yasuo; Inoue, Koji; Yoshiie, Toshimasa; Milan, Konstantinovic J; Gerard, Robert; Nagai, Yasuyoshi

    2017-04-01

    To evaluate dislocations induced by neutron irradiation, we developed a weak-beam scanning transmission electron microscopy (WB-STEM) system by installing a novel beam selector, an annular detector, a high-speed CCD camera and an imaging filter in the camera chamber of a spherical aberration-corrected transmission electron microscope. The capabilities of the WB-STEM with respect to wide-view imaging, real-time diffraction monitoring and multi-contrast imaging are demonstrated using typical reactor pressure vessel steel that had been used in an European nuclear reactor for 30 years as a surveillance test piece with a fluence of 1.09 × 1020 neutrons cm-2. The quantitatively measured size distribution (average loop size = 3.6 ± 2.1 nm), number density of the dislocation loops (3.6 × 1022 m-3) and dislocation density (7.8 × 1013 m m-3) were carefully compared with the values obtained via conventional weak-beam transmission electron microscopy studies. In addition, cluster analysis using atom probe tomography (APT) further demonstrated the potential of the WB-STEM for correlative electron tomography/APT experiments. © The Author 2017. Published by Oxford University Press on behalf of The Japanese Society of Microscopy. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

  8. Reduction of threading dislocation density in SiGe epilayer on Si (0 0 1) by lateral growth liquid-phase epitaxy

    Science.gov (United States)

    O'Reilly, Andrew J.; Quitoriano, Nathaniel J.

    2018-02-01

    Si0.973Ge0.027 epilayers were grown on a Si (0 0 1) substrate by a lateral liquid-phase epitaxy (LLPE) technique. The lateral growth mechanism favoured the glide of misfit dislocations and inhibited the nucleation of new dislocations by maintaining the thickness less than the critical thicknesses for dislocation nucleation and greater than the critical thickness for glide. This promoted the formation of an array of long misfit dislocations parallel to the [1 1 0] growth direction and reduced the threading dislocation density to 103 cm-2, two orders of magnitude lower than the seed area with an isotropic misfit dislocation network.

  9. Continuum dislocation-density based models for the dynamic shock response of single-crystal and polycrystalline materials

    Science.gov (United States)

    Luscher, Darby

    2017-06-01

    The dynamic thermomechanical responses of polycrystalline materials under shock loading are often dominated by the interaction of defects and interfaces. For example, polymer-bonded explosives (PBX) can initiate under weak shock impacts whose energy, if distributed homogeneously throughout the material, translates to temperature increases that are insufficient to drive the rapid chemistry observed. In such cases, heterogeneous thermomechanical interactions at the mesoscale (i.e. between single-crystal and macroscale) lead to the formation of localized hot spots. Within metals, a prescribed deformation associated with a shock wave may be accommodated by crystallographic slip, provided a sufficient population of mobile dislocations is available. However, if the deformation rate is large enough, there may be an insufficient number of freely mobile dislocations. In these cases, additional dislocations may be nucleated, or alternate mechanisms (e.g. twinning, damage) activated in order to accommodate the deformation. Direct numerical simulation at the mesoscale offers insight into these physical processes that can be invaluable to the development of macroscale constitutive theories, if the mesoscale models adequately represent the anisotropic nonlinear thermomechanical response of individual crystals and their interfaces. This talk will briefly outline a continuum mesoscale modeling framework founded upon local and nonlocal variations of dislocation-density based crystal plasticity theory. The nonlocal theory couples continuum dislocation transport with the local theory. In the latter, dislocation transport is modeled by enforcing dislocation conservation at a slip-system level through the solution of advection-diffusion equations. The configuration of geometrically necessary dislocation density gives rise to a back-stress that inhibits or accentuates the flow of dislocations. Development of the local theory and application to modeling the explosive molecular crystal

  10. A unified dislocation density-dependent physical-based constitutive model for cold metal forming

    Science.gov (United States)

    Schacht, K.; Motaman, A. H.; Prahl, U.; Bleck, W.

    2017-10-01

    Dislocation-density-dependent physical-based constitutive models of metal plasticity while are computationally efficient and history-dependent, can accurately account for varying process parameters such as strain, strain rate and temperature; different loading modes such as continuous deformation, creep and relaxation; microscopic metallurgical processes; and varying chemical composition within an alloy family. Since these models are founded on essential phenomena dominating the deformation, they have a larger range of usability and validity. Also, they are suitable for manufacturing chain simulations since they can efficiently compute the cumulative effect of the various manufacturing processes by following the material state through the entire manufacturing chain and also interpass periods and give a realistic prediction of the material behavior and final product properties. In the physical-based constitutive model of cold metal plasticity introduced in this study, physical processes influencing cold and warm plastic deformation in polycrystalline metals are described using physical/metallurgical internal variables such as dislocation density and effective grain size. The evolution of these internal variables are calculated using adequate equations that describe the physical processes dominating the material behavior during cold plastic deformation. For validation, the model is numerically implemented in general implicit isotropic elasto-viscoplasticity algorithm as a user-defined material subroutine (UMAT) in ABAQUS/Standard and used for finite element simulation of upsetting tests and a complete cold forging cycle of case hardenable MnCr steel family.

  11. 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.

  12. Stress field of a near-surface basal screw dislocation in elastically anisotropic hexagonal crystals

    Directory of Open Access Journals (Sweden)

    Valeri S. Harutyunyan

    2017-11-01

    Full Text Available In this study, we derive and analyze the analytical expressions for stress components of the dislocation elastic field induced by a near-surface basal screw dislocation in a semi-infinite elastically anisotropic material with hexagonal crystal lattice. The variation of above stress components depending on “free surface–dislocation” distance (i.e., free surface effect is studied by means of plotting the stress distribution maps for elastically anisotropic crystals of GaN and TiB2 that exhibit different degrees of elastic anisotropy. The dependence both of the image force on a screw dislocation and the force of interaction between two neighboring basal screw dislocations on the “free surface–dislocation” distance is analyzed as well. The influence of elastic anisotropy on the latter force is numerically analyzed for GaN and TiB2 and also for crystals of such highly elastically-anisotropic materials as Ti, Zn, Cd, and graphite. The comparatively stronger effect of the elastic anisotropy on dislocation-induced stress distribution quantified for TiB2 is attributed to the higher degree of elastic anisotropy of this compound in comparison to that of the GaN. For GaN and TiB2, the dislocation stress distribution maps are highly influenced by the free surface effect at “free surface–dislocation” distances roughly smaller than ≈15 and ≈50 nm, respectively. It is found that, for above indicated materials, the relative decrease of the force of interaction between near-surface screw dislocations due to free surface effect is in the order Ti > GaN > TiB2 > Zn > Cd > Graphite that results from increase of the specific shear anisotropy parameter in the reverse order Ti < GaN < TiB2 < Zn < Cd < Graphite. The results obtained in this study are also applicable to the case when a screw dislocation is situated in the “thin film–substrate” system at a (0001 basal interface between the film and substrate provided that the elastic constants

  13. [Acetabular morphological analysis in patients with high dislocated DDH using three-dimensional surface reconstruction technique].

    Science.gov (United States)

    Zengy, Yi; Min, Li; Lai, Ou-jie; Shen, Bin; Yang, Jing; Zhou, Zong-ke; Kang, Peng-de; Pei, Fu-xing

    2015-03-01

    To simulate acetabular morphology and perform acetabular quantitative analysis in high dislocated developmental dysplasia of the hip (DDH) patients using three-dimensional (3D) surface reconstruction technique, in order to understand the acetabular anatomic features and develop operative strategies for acetabular reconstruction. 3D pelvic images were reconstructed by Mimics software from CT data of 13 patients (13 hips) with high developmental DDH and 13 normal persons (26 hips). True acetabular superior-inferior diameter, anterior-posterior diameter, acetabular depth, medial wall thickness, abduction angle and anteversion angle were measured and compared between the two groups of participants. Irregular acetabular shape was found in high dislocated group, showing a triangle with wide upper and narrow lower. The acetabular quantitative analysis revealed (38.29 +/- 2.71) mm superior-inferior diameter, (21.74 +/- 5.33) mm anterior-posterior diameter, (15.50 +/- 2.93) mm acetabular depth, (6.80 +/- 2.97) mm medial wall thickness, (49.29 +/- 7.40) degrees abduction angle and (23.82 +/- 11.21) degrees anteversion angle in high dislocated patients. The superior-inferior diameter, anterior-posterior diameter and acetabular depth of high dislocated patients were significantly smaller than those of the normal contirols (PDDH patients have acetabular features: irregular shape, lower opening, higher medial wall and bigger abduction and anteversion angles. Joint arthroplasty surgery in high dislocated DDH patients needs to look at these acetabular features.

  14. Computational analysis of heat transfer, thermal stress and dislocation density during resistively Czochralski growth of germanium single crystal

    Science.gov (United States)

    Tavakoli, Mohammad Hossein; Renani, Elahe Kabiri; Honarmandnia, Mohtaram; Ezheiyan, Mahdi

    2018-02-01

    In this paper, a set of numerical simulations of fluid flow, temperature gradient, thermal stress and dislocation density for a Czochralski setup used to grow IR optical-grade Ge single crystal have been done for different stages of the growth process. A two-dimensional steady state finite element method has been applied for all calculations. The obtained numerical results reveal that the thermal field, thermal stress and dislocation structure are mainly dependent on the crystal height, heat radiation and gas flow in the growth system.

  15. Nucleation and growth of C60 overlayers on the Ag/Pt(111) dislocation network surface

    International Nuclear Information System (INIS)

    Ait-Mansour, K; Ruffieux, P; Xiao, W; Fasel, R; Groening, P; Groening, O

    2007-01-01

    We have investigated the room temperature growth of C 60 overlayers on the strainrelief dislocation network formed by two monolayers of Ag on Pt(111) by means of scanning tunneling microscopy. Extended domains of highly ordered dislocation networks with a typical superlattice parameter of 6.8 nm have been prepared, serving as templates for subsequent C 60 depositions. For low C 60 coverages, the molecules decorate the step-edges, where also the first islands nucleate. This indicates that at room temperature the C 60 molecules are sufficiently mobile to cross the dislocation lines and to diffuse to the step-edges. For C 60 coverages of 0.4 monolayer, besides the islands nucleated at the step-edges, C 60 islands also grow in the middle of terraces. The C 60 islands typically extend over several unit cells of the dislocation network and show an unusual orientation of the hexagonally close-packed C 60 lattice as compared to that found on the bare Ag(111) surface. Whereas C 60 grows preferentially in a (2 √3 x 2 √3) R30 0 structure on Ag(111), on the Ag/Pt(111) dislocation network the C 60 lattice adopts an orientation rotated by 30 0 , with the close-packed C 60 rows aligned along the dislocations which themselves are aligned along the Ag(1-10) directions. For higher coverages in the range of 1-2 monolayers, the growth of C 60 continues in a layer-by-layer fashion

  16. Atomic structure of screw dislocations intersecting the Au(111) surface: A combined scanning tunneling microscopy and molecular dynamics study

    DEFF Research Database (Denmark)

    Engbæk, Jakob; Schiøtz, Jakob; Dahl-Madsen, Bjarke

    2006-01-01

    The atomic-scale structure of naturally occurring screw dislocations intersecting a Au(111) surface has been investigated both experimentally by scanning tunneling microscopy (STM) and theoretically using molecular dynamics (MD) simulations. The step profiles of 166 dislocations were measured using...

  17. The gauge theory of dislocations: A nonuniformly moving screw dislocation

    Energy Technology Data Exchange (ETDEWEB)

    Lazar, Markus, E-mail: lazar@fkp.tu-darmstadt.d [Emmy Noether Research Group, Department of Physics, Darmstadt University of Technology, Hochschulstr. 6, D-64289 Darmstadt (Germany); Department of Physics, Michigan Technological University, Houghton, MI 49931 (United States)

    2010-07-05

    We investigate the nonuniform motion of a straight screw dislocation in infinite media in the framework of the translational gauge theory of dislocations. The equations of motion are derived for an arbitrarily moving screw dislocation. The fields of the elastic velocity, elastic distortion, dislocation density and dislocation current surrounding the arbitrarily moving screw dislocation are derived explicitly in the form of integral representations. We calculate the radiation fields and the fields depending on the dislocation velocities.

  18. Atomistic study of drag, surface and inertial effects on edge dislocations in face-centered cubic metals

    International Nuclear Information System (INIS)

    Bitzek, Erik; Gumbsch, Peter

    2004-01-01

    Atomistic simulations of an accelerating edge dislocation were carried out to study the effects of drag and inertia. Using an embedded atom potential for nickel, the Peierls stress, the effective mass and the drag coefficient of an edge dislocation were determined for different temperatures and stresses in a simple slab geometry. The effect of {1 1 1} surfaces on an intersecting edge dislocation were studied by appropriately cutting the slab. A dislocation intersecting a surface step was used as a model system to demonstrate the importance of inertial effects for dynamically overcoming short range obstacles. Significant effects were found even at room temperature. A simple model based on the dislocation-obstacle interaction energies was used to describe the findings

  19. The surface energy, thermal vibrations of dislocation lines and the critical crack extension force

    International Nuclear Information System (INIS)

    Chiang, Chien.

    1979-09-01

    The connections between atomic structure and mechanical properties of metals are interested by many physicist and mechanists recently. The authors of this paper try to connect the fracture of materials with the surface energy and dislocation properties, which may be treated with lattice dynamics and electron theory of solids. It shows that to combine the knowledge of solid state physics and fracture mechanics is quite important. (author)

  20. The influence of surface stress on dislocation emission from sharp and blunt cracks in f.c.c. metals

    DEFF Research Database (Denmark)

    Schiøtz, Jakob

    2000-01-01

    with respect to the emission of a dislocation from the crack tip, whereas for all other metals studied the sharp crack is unstable. This result cannot be explained by existing criteria for the intrinsic ductile/brittle behaviour of crack tips, but is probably caused by surface stresses. When the crack...... is no longer atomically sharp dislocation emission becomes easier in all the studied metals. The effect is relatively strong; the critical stress intensity factor for emission to occur is reduced by up to 20%. This behaviour appears to be caused by the surface stress near the crack tip. The surface stress...... is a consequence of the many-body nature of the interatomic interactions. The enhanced dislocation emission can cause an order-of-magnitude increase in the fracture toughness of certain materials, in which a sharp crack would propagate by cleavage. Collisions with already existing dislocations will blunt the crack...

  1. Effects of γ' Precipitation, Dislocation Density, and Grain Size on Stress-Relaxation Properties of INCONEL X-750 Helical Springs

    Science.gov (United States)

    Ha, Jeong Won; Seong, Baek Seok; Woo, Wanchuck; Jeong, Hi Won; Choi, Yoon Suk; Kang, Namhyun

    2017-08-01

    INCONEL X-750 specimens were manufactured into helical springs by drawing and coiling followed by aging. They were subsequently subjected to stress-relaxation tests. Stress relaxation is the important property of springs that are compressed at elevated temperatures. To understand stress relaxation, this study investigated the effect of the drawing ratio (DR) on the γ' size and volume fraction, grain size, carbide volume fraction, and dislocation density. Small-angle neutron scattering was used to measure the size and volume fraction of γ' phase, and X-ray diffraction was employed to analyze the dislocation density in the springs as a function of the DR. The smallest DR specimen (DR0) had a longer free length than the larger DR specimens (DR17 and DR42) after the stress-relaxation test was completed at 773 K (500 °C) for 300 hours. However, the size and volume fraction of γ', along with the dislocation density, had no influence on the stress relaxation of the INCONEL X-750 springs. The decreased grain size ( d) due to an increase in the DR was the main factor in the increase in the stress relaxation of the springs. The decrease in grain size displayed a nonlinear relationship with the increase in stress relaxation. The stress-relaxation behavior relationship was d -3. Grain boundaries were determined to play a role in dislocation sink via transmission electron microscopy (TEM) observations. Grain boundary diffusion accommodated by slip was responsible for the stress-relaxation properties of the spring at an elevated temperature (773 K = 500 °C).

  2. A novel unified dislocation density-based model for hot deformation behavior of a nickel-based superalloy under dynamic recrystallization conditions

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Y.C. [Central South University, School of Mechanical and Electrical Engineering, Changsha (China); Light Alloy Research Institute of Central South University, Changsha (China); State Key Laboratory of High Performance Complex Manufacturing, Changsha (China); Wen, Dong-Xu; Chen, Xiao-Min [Central South University, School of Mechanical and Electrical Engineering, Changsha (China); Chen, Ming-Song [Central South University, School of Mechanical and Electrical Engineering, Changsha (China); State Key Laboratory of High Performance Complex Manufacturing, Changsha (China)

    2016-09-15

    In this study, a novel unified dislocation density-based model is presented for characterizing hot deformation behaviors in a nickel-based superalloy under dynamic recrystallization (DRX) conditions. In the Kocks-Mecking model, a new softening item is proposed to represent the impacts of DRX behavior on dislocation density evolution. The grain size evolution and DRX kinetics are incorporated into the developed model. Material parameters of the developed model are calibrated by a derivative-free method of MATLAB software. Comparisons between experimental and predicted results confirm that the developed unified dislocation density-based model can nicely reproduce hot deformation behavior, DRX kinetics, and grain size evolution in wide scope of initial grain size, strain rate, and deformation temperature. Moreover, the developed unified dislocation density-based model is well employed to analyze the time-variant forming processes of the studied superalloy. (orig.)

  3. Microtwins and their effect on accumulation of excess dislocation density in grains with different types of crystal lattice bending in deformed austenitic steel

    Energy Technology Data Exchange (ETDEWEB)

    Gibert, Ivan, E-mail: gibert1993@mail.ru [National Research Tomsk Polytechnic University, 30, Lenin Ave., 634050, Tomsk (Russian Federation); Kiseleva, Svetlana, E-mail: kisielieva1946@mail.ru; Popova, Natalya, E-mail: natalya-popova-44@mail.ru; Koneva, Nina, E-mail: koneva@tsuab.ru; Kozlov, Eduard, E-mail: kozlov@tsuab.ru [Tomsk State University of Architecture and Building, 2, Solyanaya Sq., 634003, Tomsk (Russian Federation)

    2016-01-15

    The investigation of excess dislocation density accumulation in the deformed polycrystalline austenitic steel was carried out using transmission electron microscopy (TEM). The distributions of the excess dislocation density in the grains of the deformed austenitic steel with different bending types were obtained and plotted. It was established that in the austenitic polycrystalline steel at the deformation degrees ε = 14 and 25 % the distributions of the excess dislocation density are multimodal. In both cases the grain with compound bending is more stressed. The values of the average excess dislocation density in the grains with the compound and simple bending are less at ε = 25 % than that at ε = 14 %. This is explained by a significant relaxation of the internal stresses in steel with the increase of the deformation degree from 14 % to 25 %. The increase of the number of twinning systems and the material volume fraction covered by twinning leads to the internal stress relaxation and consequently to the increase of the excess dislocation density. The presence of microtwins in the deformed material has an influence on the distribution of the excess dislocation density. In the deformed polycrystalline austenitic steel the number of grains with compound bending is increased with the increase of the plastic deformation degree.

  4. Surface morphology and dislocation characteristics near the surface of 4H-SiC wafer using multi-directional scanning transmission electron microscopy.

    Science.gov (United States)

    Sato, Takahiro; Orai, Yoshihisa; Suzuki, Yuya; Ito, Hiroyuki; Isshiki, Toshiyuki; Fukui, Munetoshi; Nakamura, Kuniyasu; Schamp, C T

    2017-10-01

    To improve the reliability of silicon carbide (SiC) electronic power devices, the characteristics of various kinds of crystal defects should be precisely understood. Of particular importance is understanding the correlation between the surface morphology and the near surface dislocations. In order to analyze the dislocations near the surface of 4H-SiC wafers, a dislocation analysis protocol has been developed. This protocol consists of the following process: (1) inspection of surface defects using low energy scanning electron microscopy (LESEM), (2) identification of small and shallow etch pits using KOH low temperature etching, (3) classification of etch pits using LESEM, (4) specimen preparation of several hundred nanometer thick sample using the in-situ focused ion beam micro-sampling® technique, (5) crystallographic analysis using the selected diffraction mode of the scanning transmission electron microscope (STEM), and (6) determination of the Burgers vector using multi-directional STEM (MD-STEM). The results show a correlation between the triangular terrace shaped surface defects and an hexagonal etch pit arising from threading dislocations, linear shaped surface defects and elliptical shaped etch pits arising from basal plane dislocations. Through the observation of the sample from two orthogonal directions via the MD-STEM technique, a basal plane dislocation is found to dissociate into an extended dislocation bound by two partial dislocations. A protocol developed and presented in this paper enables one to correlate near surface defects of a 4H-SiC wafer with the root cause dislocations giving rise to those surface defects. © The Author 2017. Published by Oxford University Press on behalf of The Japanese Society of Microscopy. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

  5. Effect of annealing temperature on the thermal stress and dislocation density of mc-Si ingot grown by DS process for solar cell application

    Science.gov (United States)

    Sanmugavel, S.; Srinivasan, M.; Aravinth, K.; Ramasamy, P.

    2018-04-01

    90% of the solar industries are using crystalline silicon. Cost wise the multi-crystalline silicon solar cells are better compared to mono crystalline silicon. But because of the presence of grain boundaries, dislocations and impurities, the efficiency of the multi-crystalline silicon solar cells is lower than that of mono crystalline silicon solar cells. By reducing the defect and dislocation we can achieve high conversion efficiency. The velocity of dislocation motion increases with stress. By annealing the grown ingot at proper temperature we can decrease the stress and dislocation. Our simulation results show that the value of stress and dislocation density is decreased by annealing the grown ingot at 1400K and the input parameters can be implemented in real system to grow a better mc-Si ingot for energy harvesting applications.

  6. GaAsP/InGaP HBTs grown epitaxially on Si substrates: Effect of dislocation density on DC current gain

    Science.gov (United States)

    Heidelberger, Christopher; Fitzgerald, Eugene A.

    2018-04-01

    Heterojunction bipolar transistors (HBTs) with GaAs0.825P0.175 bases and collectors and In0.40Ga0.60P emitters were integrated monolithically onto Si substrates. The HBT structures were grown epitaxially on Si via metalorganic chemical vapor deposition, using SiGe compositionally graded buffers to accommodate the lattice mismatch while maintaining threading dislocation density at an acceptable level (˜3 × 106 cm-2). GaAs0.825P0.175 is used as an active material instead of GaAs because of its higher bandgap (increased breakdown voltage) and closer lattice constant to Si. Misfit dislocation density in the active device layers, measured by electron-beam-induced current, was reduced by making iterative changes to the epitaxial structure. This optimized process culminated in a GaAs0.825P0.175/In0.40Ga0.60P HBT grown on Si with a DC current gain of 156. By considering the various GaAsP/InGaP HBTs grown on Si substrates alongside several control devices grown on GaAs substrates, a wide range of threading dislocation densities and misfit dislocation densities in the active layers could be correlated with HBT current gain. The effect of threading dislocations on current gain was moderated by the reduction in minority carrier lifetime in the base region, in agreement with existing models for GaAs light-emitting diodes and photovoltaic cells. Current gain was shown to be extremely sensitive to misfit dislocations in the active layers of the HBT—much more sensitive than to threading dislocations. We develop a model for this relationship where increased base current is mediated by Fermi level pinning near misfit dislocations.

  7. 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...

  8. GaN-Ready Aluminum Nitride Substrates for Cost-Effective, Very Low Dislocation Density III-Nitride LEDs

    International Nuclear Information System (INIS)

    Schujman, Sandra; Schowalter, Leo

    2011-01-01

    The objective of this project was to develop and then demonstrate the efficacy of a cost effective approach for a low defect density substrate on which AlInGaN LEDs can be fabricated. The efficacy of this 'GaN-ready' substrate would then be tested by growing high efficiency, long lifetime InxGa1-xN blue LEDs. The approach used to meet the project objectives was to start with low dislocation density AlN single-crystal substrates and grow graded Al x Ga 1-x N layers on top. Pseudomorphic Al x Ga 1-x N epitaxial layers grown on bulk AlN substrates were used to fabricate light emitting diodes and demonstrate better device performance as a result of the low defect density in these layers when benched marked against state-of-the-art LEDs fabricated on sapphire substrates. The pseudomorphic LEDs showed excellent output powers compared to similar wavelength devices grown on sapphire substrates, with lifetimes exceeding 10,000 hours (which was the longest time that could reliably be estimated). In addition, high internal quantum efficiencies were demonstrated at high driving current densities even though the external quantum efficiencies were low due to poor photon extraction. Unfortunately, these pseudomorphic LEDs require high Al content so they emit in the ultraviolet. Sapphire based LEDs typically have threading dislocation densities (TDD) > 10 8 cm -2 while the pseudomorphic LEDs have TDD (le) 10 5 cm -2 . The resulting TDD, when grading the Al x Ga 1-x N layer all the way to pure GaN to produce a 'GaN-ready' substrate, has varied between the mid 10 8 down to the 10 6 cm -2 . These inconsistencies are not well understood. Finally, an approach to improve the LED structures on AlN substrates for light extraction efficiency was developed by thinning and roughening the substrate.

  9. 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 ...

  10. A Monte Carlo adapted finite element method for dislocation ...

    Indian Academy of Sciences (India)

    Mean and standard deviation values, as well as probability density function of ground surface responses due to the dislocation are computed. Based on analytical and numerical calculation of dislocation, two approaches of Monte Carlo simulations are proposed. Various comparisons are examined to illustrate the capability ...

  11. Modified internal state variable models of plasticity using nonlocal integrals in damage and gradients in dislocation density

    Science.gov (United States)

    Ahad, Fazle Rabbi

    To enhance material performance at different length scales, this study strives to develop a reliable analytical and computational tool with the help of internal state variables spanning micro and macro-level behaviors. First, the practical relevance of a nonlocal damage integral added to an internal state variable (BCJ) model is studied to alleviate numerical instabilities associated within the post-bifurcation regime. The characteristic length scale in the nonlocal damage, which is mathematical in nature, can be calibrated using a series of notch tensile tests. Then the same length scale from the notch tests is used in solving the problem of a high-velocity (between 89 and 107 m/s) rigid projectile colliding against a 6061-T6 aluminum-disk. The investigation indicates that incorporating a characteristic length scale to the constitutive model eliminates the pathological mesh-dependency associated with material instabilities. In addition, the numerical calculations agree well with experimental data. Next, an effort is made rather to introduce a physically motivated length scale than to apply a mathematical-one in the deformation analysis. Along this line, a dislocation based plasticity model is developed where an intrinsic length scale is introduced in the forms of spatial gradients of mobile and immobile dislocation densities. The spatial gradients are naturally invoked from balance laws within a consistent kinematic and thermodynamic framework. An analytical solution of the model variables is derived at homogenous steady state using the linear stability and bifurcation analysis. The model qualitatively captures the formation of dislocation cell-structures through material instabilities at the microscopic level. Finally, the model satisfactorily predicts macroscopic mechanical behaviors - e.g., multi-strain rate uniaxial compression, simple shear, and stress relaxation - and validates experimental results.

  12. Electronic properties of dislocations introduced mechanically at room temperature on a single crystal silicon surface

    International Nuclear Information System (INIS)

    Ogawa, Masatoshi; Kamiya, Shoji; Izumi, Hayato; Tokuda, Yutaka

    2012-01-01

    This paper focuses on the effects of temperature and environment on the electronic properties of dislocations in n-type single crystal silicon near the surface. Deep level transient spectroscopy (DLTS) analyses were carried out with Schottky electrodes and p + -n junctions. The trap level, originally found at E C -0.50 eV (as commonly reported), shifted to a shallower level at E C -0.23 eV after a heat treatment at 350 K in an inert environment. The same heat treatment in lab air, however, did not cause any shift. The trap level shifted by the heat treatment in an inert environment was found to revert back to the original level when the specimens were exposed to lab air again. Therefore, the intrinsic trap level is expected to occur at E C -0.23 eV and shift sensitively with gas adsorption in air.

  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. Determination of dislocation density and composition of β-Zr in Zr-2.5Nb pressure tubes using X-ray and TEM

    International Nuclear Information System (INIS)

    Kim, Young Suk; Kim, Sung Soo; Cheong, Yong Moo; Im, Kyung Soo

    2003-01-01

    The dislocation density and the composition of the β-Zr phase were determined using an X-ray diffractometer and TEM in an off-cut of the Zr-2.5Nb pressure tube irradiated in Wolsong Unit 1. Through Fourier analysis of diffraction line profiles of {1 1 2-bar 0}, {1 0 1-bar 0} and {0 0 0 1} planes, an X-ray method determined the coherent block size and the lattice strain energy, from which the a- and c-type dislocation densities were evaluated assuming that the screw dislocation only contributes to the lattice strain energy. This X-ray method was demonstrated to reliably determine the a- and c-type dislocation densities in the Zr-2.5Nb tube which agreed well with the independently measured values for the same Zr-2.5Nb tube using the AECL's own method. For the first time, we developed a procedure to determine distributions of a- and c-type dislocation densities from distributions of the line broadening of the basal planes and the prism planes. Through this procedure, the volume-averaged c- and a-type dislocation densities in the Zr-2.5Nb were determined to be 2.69x10 14 m -2 and 0.97x10 14 m -2 , respectively, which agree very well with those analyzed by TEM. The Nb content of the β-Zr phase was determined using an X-ray from a change in the lattice distance of the {1 0 0} planes, which agrees well with that by the electron diffraction spectroscopy analysis on the extracted β-Zr particles

  16. Dislocations and torsion in graphene and related systems

    International Nuclear Information System (INIS)

    Juan, Fernando de; Cortijo, Alberto; Vozmediano, Maria A.H.

    2010-01-01

    A continuum model to study the influence of dislocations on the electronic properties of condensed matter systems is described and analyzed. The model is based on a geometrical formalism that associates a density of dislocations with the torsion tensor and uses the technique of quantum field theory in curved space. When applied to two-dimensional systems with Dirac points like graphene we find that dislocations couple in the form of vector gauge fields similar to these arising from curvature or elastic strain. We also describe the ways to couple dislocations to normal metals with a Fermi surface.

  17. Neutron Diffraction Measurement of Residual Stresses, Dislocation Density and Texture in Zr-bonded U-10Mo ''Mini'' Fuel Foils and Plates

    Energy Technology Data Exchange (ETDEWEB)

    Brown, Donald W. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Okuniewski, M. A. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Sisneros, Thomas A. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Clausen, Bjorn [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Moore, G. A. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Balogh, L [Queen' s Univ., Kingston, ON (Canada)

    2014-08-07

    Aluminum clad monolithic uranium 10 weight percent molybdenum (U-10Mo) fuel plates are being considered for conversion of several research and test nuclear reactors from high-enriched to low-enriched uranium fuel due to the inherently high density of fissile material. Comprehensive neutron diffraction measurements of the evolution of the textures, residual phase stresses, and dislocation densities in the individual phases of the mini-foils throughout several processing steps and following hot-isostatic pressing to the Al cladding, have been completed. Recovery and recrystallization of the bare U-10Mo fuel foil, as indicated by the dislocation density and texture, are observed depending on the state of the material prior to annealing and the duration and temperature of the annealing process. In general, the HIP procedure significantly reduces the dislocation density, but the final state of the clad plate, both texture and dislocation density, depends strongly on the final processing step of the fuel foil. In contrast, the residual stresses in the clad fuel plate do not depend strongly on the final processing step of the bare foil prior to HIP bonding. Rather, the residual stresses are dominated by the thermal expansion mismatch of the constituent materials of the fuel plate.

  18. Detecting tangential dislocations on planar faults from traction free surface observations

    International Nuclear Information System (INIS)

    Ionescu, Ioan R; Volkov, Darko

    2009-01-01

    We propose in this paper robust reconstruction methods for tangential dislocations on planar faults. We assume that only surface observations are available, and that a traction free condition applies at that surface. This study is an extension to the full three dimensions of Ionescu and Volkov (2006 Inverse Problems 22 2103). We also explore in this present paper the possibility of detecting slow slip events (such as silent earthquakes, or earthquake nucleation phases) from GPS observations. Our study uses extensively an asymptotic estimate for the observed surface displacement. This estimate is first used to derive what we call the moments reconstruction method. Then it is also used for finding necessary conditions for a surface displacement field to have been caused by a slip on a fault. These conditions lead to the introduction of two parameters: the activation factor and the confidence index. They can be computed from the surface observations in a robust fashion. They indicate whether a measured displacement field is due to an active fault. We also infer a second, combined, reconstruction technique blending least square minimization and the moments method. We carefully assess how our reconstruction method is affected by the sensitivity of the observation apparatus and the stepsize for the grid of surface observation points. The maximum permissible stepsize for such a grid is computed for different values of fault depth and orientation. Finally we present numerical examples of reconstruction of faults. We demonstrate that our combined method is sharp, robust and computationally inexpensive. We also note that this method performs satisfactorily for shallow faults, despite the fact that our asymptotic formula deteriorates in that case

  19. Interaction of rate- and size-effect using a dislocation density based strain gradient viscoplasticity model

    Science.gov (United States)

    Nguyen, Trung N.; Siegmund, Thomas; Tomar, Vikas; Kruzic, Jamie J.

    2017-12-01

    Size effects occur in non-uniform plastically deformed metals confined in a volume on the scale of micrometer or sub-micrometer. Such problems have been well studied using strain gradient rate-independent plasticity theories. Yet, plasticity theories describing the time-dependent behavior of metals in the presence of size effects are presently limited, and there is no consensus about how the size effects vary with strain rates or whether there is an interaction between them. This paper introduces a constitutive model which enables the analysis of complex load scenarios, including loading rate sensitivity, creep, relaxation and interactions thereof under the consideration of plastic strain gradient effects. A strain gradient viscoplasticity constitutive model based on the Kocks-Mecking theory of dislocation evolution, namely the strain gradient Kocks-Mecking (SG-KM) model, is established and allows one to capture both rate and size effects, and their interaction. A formulation of the model in the finite element analysis framework is derived. Numerical examples are presented. In a special virtual creep test with the presence of plastic strain gradients, creep rates are found to diminish with the specimen size, and are also found to depend on the loading rate in an initial ramp loading step. Stress relaxation in a solid medium containing cylindrical microvoids is predicted to increase with decreasing void radius and strain rate in a prior ramp loading step.

  20. X-Ray and Neutron Diffraction Measurements of Dislocation Density and Subgrain Size in a Friction-Stir-Welded Aluminum Alloy

    International Nuclear Information System (INIS)

    Woo, Wan Chuck; Ungar, Tomas; Feng, Zhili; Kenik, Edward A.; Clausen, B.

    2009-01-01

    The dislocation density and subgrain size were determined in the base material and friction-stir welds of 6061-T6 aluminum alloy. High-resolution X-ray diffraction measurement was performed in the base material. The result of the line profile analysis of the X-ray diffraction peak shows that the dislocation density is about 4.5 x 10 14 m -2 and the subgrain size is about 200 nm. Meanwhile, neutron diffraction measurements have been performed to observe the diffraction peaks during friction-stir welding (FSW). The deep penetration capability of the neutron enables us to measure the peaks from the midplane of the Al plate underneath the tool shoulder of the friction-stir welds. The peak broadening analysis result using the Williamson-Hall method shows the dislocation density of about 3.2 x 10 15 m -2 and subgrain size of about 160 nm. The significant increase of the dislocation density is likely due to the severe plastic deformation during FSW. This study provides an insight into understanding the transient behavior of the microstructure under severe thermomechanical deformation

  1. High-resolution He beam scattering as a tool for the investigation of the structural and dynamical properties of surface soliton dislocations

    International Nuclear Information System (INIS)

    El-Batanouny, M.; Martini, K.M.

    1986-01-01

    We discuss the applicability of high-resolution-He-beam/surface scattering to the investigation of the structural and dynamic properties of soliton-like surface misfit dislocations and associated phase transitions. We present evidence, based on recent He diffraction measurements, for the existence of double-sine-Gordon soliton-like dislocations on the reconstructed Au(111) surface. 18 refs., 3 figs., 1 tab

  2. Low dislocation density InAlN/AlN/GaN heterostructures grown on GaN substrates and the effects on gate leakage characteristics

    Energy Technology Data Exchange (ETDEWEB)

    Kotani, Junji, E-mail: kotani.junji-01@jp.fujitsu.com; Yamada, Atsushi; Ishiguro, Tetsuro; Tomabechi, Shuichi; Nakamura, Norikazu [Fujitsu Laboratories Ltd., 10-1 Morinosato-Wakamiya, Atsugi, Kanagawa 243-0197 (Japan)

    2016-04-11

    This paper reports on the electrical characterization of Ni/Au Schottky diodes fabricated on InAlN high-electron-mobility transistor (HEMT) structures grown on low dislocation density free-standing GaN substrates. InAlN HEMT structures were grown on sapphire and GaN substrates by metal-organic vapor phase epitaxy, and the effects of threading dislocation density on the leakage characteristics of Ni/Au Schottky diodes were investigated. Threading dislocation densities were determined to be 1.8 × 10{sup 4 }cm{sup −2} and 1.2 × 10{sup 9 }cm{sup −2} by the cathodoluminescence measurement for the HEMT structures grown on GaN and sapphire substrates, respectively. Leakage characteristics of Ni/Au Schottky diodes were compared between the two samples, and a reduction of the leakage current of about three to four orders of magnitude was observed in the forward bias region. For the high reverse bias region, however, no significant improvement was confirmed. We believe that the leakage current in the low bias region is governed by a dislocation-related Frenkel–Poole emission, and the leakage current in the high reverse bias region originates from field emission due to the large internal electric field in the InAlN barrier layer. Our results demonstrated that the reduction of dislocation density is effective in reducing leakage current in the low bias region. At the same time, it was also revealed that another approach will be needed, for instance, band modulation by impurity doping and insertion of insulating layers beneath the gate electrodes for a substantial reduction of the gate leakage current.

  3. 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.

  4. 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...

  5. Dislocation microstructure evolution in cyclically twisted microsamples: a discrete dislocation dynamics simulation

    International Nuclear Information System (INIS)

    Senger, J; Weygand, D; Kraft, O; Gumbsch, P

    2011-01-01

    Miniaturization in technical devices has increased interest in the investigation of the deformation and fatigue behaviour of metals in the micrometre regime. Due to the small dimensions of these devices, mechanical properties depend on the motion of a marginal number of dislocations. In this paper, the evolution of dislocation microstructure in torsion loaded single crystalline aluminium wires is analysed by three-dimensional discrete dislocation dynamics simulations. It is shown that the size of pile-ups and the number of the active slip systems is significantly influenced by cross-slip events independent of the crystallographic orientation. Dislocations are driven by the stress gradient from the applied loading to move into the centre of the sample. These dislocations cannot escape through the surface because of the reversal of the sign of the stress in the centre of the sample. If the micrometre-sized specimens are untwisted, the remaining dislocation microstructure in these samples depends on the maximum torsion angle reached before unloading. The larger the torsion angle, the higher is the remaining dislocation density in the unloaded specimens. These results are discussed with respect to cyclic deformation mechanisms at small scale

  6. Dislocation density and Burgers vector population in fiber-textured Ni thin films determined by high-resolution X-ray line profile analysis

    DEFF Research Database (Denmark)

    Csiszár, Gábor; Pantleon, Karen; Alimadadi, Hossein

    2012-01-01

    distribution are determined by high-resolution X-ray diffraction line profile analysis. The substructure parameters are correlated with the strength of the films by using the combined Taylor and Hall-Petch relations. The convolutional multiple whole profile method is used to obtain the substructure parameters......Nanocrystalline Ni thin films have been produced by direct current electrodeposition with different additives and current density in order to obtain 〈100〉, 〈111〉 and 〈211〉 major fiber textures. The dislocation density, the Burgers vector population and the coherently scattering domain size...

  7. Subtalar dislocation

    International Nuclear Information System (INIS)

    El-Khoury, G.Y.; Yousefzadeh, D.K.; Mulligan, G.M.; Moore, T.E.

    1982-01-01

    Over a period of three years we have seen nine patients with subtalar dislocation, all of whom sustained violent trauma to the region of the ankle and hind foot. All but one patient were males. Clinically a subtalar dislocation resembles a complicated fracture dislocation of the ankle but a definitive diagnosis can only be made radiographically. The mechanism of injury and radiographic features of this injury are discussed. (orig.)

  8. The August 17, 1999 Izmit, Turkey, earthquake: slip distribution from dislocation modeling of DInSAR and surface offset

    Directory of Open Access Journals (Sweden)

    S. Salvi

    2002-06-01

    Full Text Available We show the results of application of Differential SAR Interferometry to the MW 7.4, August 17, 1999, Izmit earthquake, Western Turkey. The differential interferogram is obtained using an interferometric ERS2 ascending pair with a time interval of 35 days (August 13th - September 17th. The fringe pattern clearly defines the coseismic displacement field extended in an area of about 100 km N-S and 120 km E-W. The analysis of the interferogram shows the right-lateral strike-slip movement on the activated section of the North Anatolian fault system. The maximum SAR-detected displacement ranges between 117.6 cm and 134.4 cm in the proximity of Gölcük. We invert SAR data for uniform dislocation on a single fault plane using a Montecarlo procedure, with the aim of testing a large set of a priori possible asperity distributions on the fault. We then use a forward modeling approach to evaluate the slip variability for the dislocation using additional constraints as surface offsets and seismicity distribution: in this case we allow unit cells to undergo different values of slip in order to refine the initial dislocation model. Misfits between SAR data and modeled slant range displacements are generally low for all our models (~ 12 cm. Our results indicate that slip is concentrated in the central-western part of the fault, in the upper 10-15 km, tapering to the fault tips. For the Izmit case, we note that a well constrained fault model can be obtained only integrating DInSAR data with additional observations. This is mainly due to an undersampling of the displacement field by DInSAR, caused by decorrelation and lack of image data.

  9. Dislocation substructure of mantle-derived olivine as revealed by selective chemical etching and transmission electron microscopy

    Science.gov (United States)

    Kirby, S.H.; Wegner, M.W.

    1978-01-01

    Cleaved and mechanically polished surfaces of olivine from peridotite xenoliths from San Carlos, Arizona, were chemically etched using the techniques of Wegner and Christie (1974). Dislocation etch pits are produced on all surface orientations and they tend to be preferentially aligned along the traces of subgrain boundaries, which are approximately parallel to (100), (010), and (001). Shallow channels were also produced on (010) surfaces and represent dislocations near the surface that are etched out along their lengths. The dislocation etch channel loops are often concentric, and emanate from (100) subgrain boundaries, which suggests that dislocation sources are in the boundaries. Data on subgrain misorientation and dislocation line orientation and arguments based on subgrain boundary energy minimization are used to characterize the dislocation structures of the subgrain boundaries. (010) subgrain boundaries are of the twist type, composed of networks of [100] and [001] screw dislocations. Both (100) and (001) subgrain boundaries are tilt walls composed of arrays of edge dislocation with Burgers vectors b=[100] and [001], respectively. The inferred slip systems are {001} ???100???, {100} ???001???, and {010} ???100??? in order of diminishing importance. Exploratory transmission electron microscopy is in accord with these identifications. The flow stresses associated with the development of the subgrain structure are estimated from the densities of free dislocations and from the subgrain dimensions. Inferred stresses range from 35 to 75 bars using the free dislocation densities and 20 to 100 bars using the subgrain sizes. ?? 1978 Springer-Verlag.

  10. A Comparative Study of the Crystallite Size and the Dislocation Density of Bent Steel Plates using Bragg-edge Transmission Imaging, TOF Neutron Diffraction and EBSD

    Science.gov (United States)

    Oikawa, K.; Su, Y. H.; Tomota, Y.; Kawasaki, T.; Shinohara, T.; Kai, T.; Hiroi, K.; Zhang, S. Y.; Parker, J. D.; Sato, H.; Kiyanagi, Y.

    Line broadening analysis was performed on the time-of-flight neutron diffraction data for the plastically bent plates of a ferritic steel and a duplex stainless steel. A Rietveld analysis program, Z-Rietveld ver. 1.0 was used to fit the anisotropically broadened patterns where the increase in Lorentzian full width at half maximum (FWHM) and the Gaussian FWHM involves information of the crystallite size and the dislocation density, respectively. The derived results were compared with those obtained by using Bragg-edge transmission spectrum analysis and electron backscatter diffraction (EBSD) observations.

  11. Jaw Dislocation

    Science.gov (United States)

    ... used to temporarily stabilize the jaw after a fracture or dislocation. More Information Mouth Healthy Resources In This Article Figure 1 Putting a Dislocated Jaw Back in Place Figure 2 Barton Bandage Urgent Dental Problems Introduction to Urgent Dental Problems Fractured, Loosened, ...

  12. Characteristics of threading dislocations in ZnO grown on facet-controlled epitaxial overgrown GaN templates

    International Nuclear Information System (INIS)

    Zhou, H L; Chua, S J; Chow, S Y; Pan, H; Zhu, Y W; Feng, Y P; Wang, L S; Zang, K Y; Liu, W; Tripathy, S

    2007-01-01

    Using transmission electron microscopy (TEM), the authors have investigated the behavior of threading dislocations in ZnO selectively grown on a facet-controlled epitaxial overgrown GaN template. In this case, the ZnO is grown by a vapor transport method. The TEM study in the overgrown regions shows that all the pure-edge type dislocations in ZnO are parallel toward the mask area and vertical propagation of dislocation to the ZnO surface is minimized. Using such a selective growth technique on a faceted semi-polar GaN surface, a reduction of threading dislocation density in ZnO could be achieved

  13. Interactions of prismatic dislocation loops with free surfaces in thin foils of body-centered cubic iron

    Czech Academy of Sciences Publication Activity Database

    Fikar, Jan; Gröger, Roman

    2015-01-01

    Roč. 99, OCT (2015), s. 392-401 ISSN 1359-6454 R&D Projects: GA MŠk(CZ) ED1.1.00/02.0068; GA MŠk(CZ) EE2.3.20.0214 Institutional support: RVO:68081723 Keywords : Dislocation loop * Dislocation mobility * Dislocation theory * Irradiation effect Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 5.058, year: 2015

  14. Evaluation of dislocation density in copper and brass α deformed by XRD peak width analysis; Avaliacao de densidade de discordancias em cobre e latao α deformados por analise de largura de pico de DRX

    Energy Technology Data Exchange (ETDEWEB)

    Sousa, Talita Gama de

    2014-07-01

    The determination of dislocation density in metallic materials has been available for many years in scientific environment. This is due to the fact that the dislocations are the main responsible for plastic deformation, which, thereafter, markedly influences the mechanical properties. In this work, the dislocation density was analyzed through peak broadening of Xray diffraction (XRD) using Convolutional Multiple Whole Profile (CMWP) program. The measurements obtained by XRD were compared with those obtained from images observed by transmission electronic microscopy (TEM). The materials used in this study were pure copper and brass α as alloy 268 (6 % Cu and 34 % Zn), deformed by rolling and ECA (equal channel angular extrusion) processes. The results indicate that the XRD is a powerful tool for the characterization of the microstructure in relation to the dislocation density, as they were consistent to the TEM measurements, and also showed good relationship with measurements of hardness. Furthermore, through the dislocation density it was possible to verify the influence of stacking fault energy (SFE) in the evolution of the copper samples deformation process and its alloy, and that the presence of texture in rolled samples did not impair the measurements obtained by XRD technique. (author)

  15. Perilunate Dislocation

    Directory of Open Access Journals (Sweden)

    John Jiao

    2016-09-01

    Full Text Available History of present illness: A 25-year-old female presented to the emergency department with left wrist pain following a fall off a skateboard. The patient fell on her outstretched left wrist with the wrist dorsiflexed and reported immediate sharp pain to her left wrist that was worse with movement. She denied other trauma. Significant findings: In the left lateral wrist x-ray, the lunate (outlined in blue is dislocated from the rest of the wrist bones (yellow line but still articulates with the radius (red line. The capitate (yellow line does not sit within the distal articulation of the lunate and is displaced dorsally. Additionally, a line drawn through the radius and lunate (green line fails to intersect with the capitate. This is consistent with a perilunate dislocation. This is compared to a lunate dislocation, where the lunate itself is displaced and turned ventrally (spilled teacup and the proximal aspect does not articulate with the radius. Discussion: A perilunate dislocation is a significant closed wrist injury that is easily missed on standard anterior-posterior imaging. These dislocations are relatively rare, involving only 7% of all carpal injuries and are associated with high-energy trauma onto a hyperextended wrist, such as falls from a height, motor vehicle accidents, and sports injuries.1 An untreated perilunate dislocation is associated with high risk of chronic carpal instability and post-traumatic arthritis. If the mechanism of injury is sufficient to suspect perilunate dislocation, multiple radiographic views of the wrist should be ordered. Patients should receive prompt orthopedic consultation for open reduction and ligamentous repair. Even after successful identification and subsequent surgical repair, median nerve neuropathy and post-traumatic arthritis are frequent.2-3

  16. Influence of mobile dislocations on phase separation in binary alloys

    International Nuclear Information System (INIS)

    Haataja, Mikko; Leonard, Francois

    2004-01-01

    We introduce a continuum model to describe the phase separation of a binary alloy in the presence of mobile dislocations. The kinetics of the local composition and dislocation density are coupled through their elastic fields. We show both analytically and numerically that mobile dislocations modify the standard spinodal decomposition process, and lead to several regimes of growth. Depending on the dislocation mobility and observation time, the phase separation may be accelerated, decelerated, or unaffected by mobile dislocations. For any finite dislocation mobility, we show that the domain growth rate asymptotically becomes independent of the dislocation mobility, and is faster than the dislocation-free growth rate

  17. 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 ...

  18. Lunate Dislocation

    Directory of Open Access Journals (Sweden)

    Jonathan Peña

    2017-01-01

    Full Text Available History of present illness: A 28-year-old right-handed male presented to the ED after he fell onto his outstretched right hand after being thrown from his motorcycle at highway speeds. He complained of right wrist pain. On exam, he had a visible deformity of his right wrist with diffuse tenderness to palpation over the wrist. Sensation was intact and he had 2+ radial and ulnar pulses. Significant findings: Plain film of the right wrist showed the classic “spilled teacup” consistent with a lunate dislocation. There is a loss of the normal articulation between the distal radius and lunate (white curved highlights represent expected points of articulation. Discussion: The most common mechanism leading to a dislocation of lunate is a fall onto an outstretched hand with the wrist in extension. Damage to the ligamentous infrastructure (commonly the dorsal radiolunate ligament causes destabilization.1 Lunate dislocations are distinguished from perilunate dislocations by assessing for the preservation of the articulation between the lunate and distal radius. In lunate dislocations, this articulation is disrupted leading to the classic “spilled teacup” appearance as seen above. However, if the articulation between the distal radius and lunate is preserved, but there is displacement of the carpal bones (eg, scaphoid, triquetrum, etc, then the dislocation is referred to as a perilunate dislocation. Plain film radiography oriented in the lateral view is typically the first-line modality for diagnosis. However, advanced imaging such as computed tomography or magnetic resonance imaging may be required to rule out fracture. It is important to keep in mind that the lunate receives its blood supply distally from the anterior interosseous artery; therefore, any injury (eg, fracture that disrupts perfusion places the patient at risk for avascular necrosis.2 As with all orthopedic upper extremity injuries, a thorough neurologic exam should be performed

  19. 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....

  20. Effect of pre-existing immobile dislocations on the evolution of geometrically necessary dislocations during fatigue

    Science.gov (United States)

    Irastorza-Landa, Ainara; Grilli, Nicolò; Van Swygenhoven, Helena

    2017-07-01

    The role of pre-existing mobile and immobile dislocation densities on the evolution of geometrical necessary dislocation densities (GNDs) during cyclic fatigue in shear is studied using a continuum dislocation-based model incorporated in a crystal plasticity finite element scheme. Clusters with different immobile dislocation densities are implemented in a homogeneous medium containing a certain mobile dislocation density. It is found that whether GND walls are formed around the initial immobile cluster (or not) strongly depends on the absolute values of initial mobile dislocation density and on the ratio between mobile and immobile densities. The results are discussed in terms of the apparent GND densities experimentally obtained using Laue micro-diffraction.

  1. 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.

  2. 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

  3. Multiscale modelling of the interaction of hydrogen with interstitial defects and dislocations in BCC tungsten

    Science.gov (United States)

    De Backer, A.; Mason, D. R.; Domain, C.; Nguyen-Manh, D.; Marinica, M.-C.; Ventelon, L.; Becquart, C. S.; Dudarev, S. L.

    2018-01-01

    In a fusion tokamak, the plasma of hydrogen isotopes is in contact with tungsten at the surface of a divertor. In the bulk of the material, the hydrogen concentration profile tends towards dynamic equilibrium between the flux of incident ions and their trapping and release from defects, either native or produced by ion and neutron irradiation. The dynamics of hydrogen exchange between the plasma and the material is controlled by pressure, temperature, and also by the energy barriers characterizing hydrogen diffusion in the material, trapping and de-trapping from defects. In this work, we extend the treatment of interaction of hydrogen with vacancy-type defects, and investigate how hydrogen is trapped by self-interstitial atom defects and dislocations. The accumulation of hydrogen on dislocation loops and dislocations is assessed using a combination of density functional theory (DFT), molecular dynamics with empirical potentials, and linear elasticity theory. The equilibrium configurations adopted by hydrogen atoms in the core of dislocations as well as in the elastic fields of defects, are modelled by DFT. The structure of the resulting configurations can be rationalised assuming that hydrogen atoms interact elastically with lattice distortions and that they interact between themselves through short-range repulsion. We formulate a two-shell model for hydrogen interaction with an interstitial defect of any size, which predicts how hydrogen accumulates at defects, dislocation loops and line dislocations at a finite temperature. We derive analytical formulae for the number of hydrogen atoms forming the Cottrell atmosphere of a mesoscopic dislocation loop or an edge dislocation. The solubility of hydrogen as a function of temperature, pressure and the density of dislocations exhibits three physically distinct regimes, dominated by the solubility of hydrogen in a perfect lattice, its retention at dislocation cores, and trapping by long-range elastic fields of

  4. Control of threading dislocations by strain engineering in GaInP buffers grown on GaAs substrates

    Energy Technology Data Exchange (ETDEWEB)

    Li, K.L., E-mail: klli2010@sinano.ac.cn [Key Laboratory of Nanodevices and Applications, Suzhou Institute of Nano-Tech and Nano-Bionics, CAS, Suzhou 215123 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Sun, Y.R. [Key Laboratory of Nanodevices and Applications, Suzhou Institute of Nano-Tech and Nano-Bionics, CAS, Suzhou 215123 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Dong, J.R. [Key Laboratory of Nanodevices and Applications, Suzhou Institute of Nano-Tech and Nano-Bionics, CAS, Suzhou 215123 (China); He, Y.; Zeng, X.L. [Key Laboratory of Nanodevices and Applications, Suzhou Institute of Nano-Tech and Nano-Bionics, CAS, Suzhou 215123 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Zhao, Y.M.; Yu, S.Z.; Zhao, C.Y. [Key Laboratory of Nanodevices and Applications, Suzhou Institute of Nano-Tech and Nano-Bionics, CAS, Suzhou 215123 (China)

    2015-10-30

    High quality strain-relaxed In0.3Ga0.7As layers with threading dislocation density about 2 × 10{sup 6} cm{sup −2} and root-mean-square surface roughness below 8.0 nm were obtained on GaAs substrates using compositionally undulating step-graded Ga{sub 1−x}In{sub x}P (x = 0.48–0.78) buffers. The transmission electron microscopy results reveal that the conventional step-graded GaInP buffers produce high density dislocation pile-ups, which are induced by the blocking effect of the nonuniform misfit dislocation strain field and crosshatched surface on the gliding of threading dislocations. In contrast, due to strain compensation, insertion of the tensile GaInP layers decreases the surface roughness and promotes dislocation annihilation in the interfaces, and eventually reduces the threading dislocation density. This provides a promising way to achieve a virtual substrate with the desired lattice parameter for metamorphic device applications. - Highlights: • Metamorphic GaInP buffers were grown by metal–organic chemical vapor deposition. • The compositionally undulating buffers effectively reduce the threading dislocation density. • High quality strain-relaxed In{sub 0.3}Ga{sub 0.7}As layers were obtained.

  5. Control of threading dislocations by strain engineering in GaInP buffers grown on GaAs substrates

    International Nuclear Information System (INIS)

    Li, K.L.; Sun, Y.R.; Dong, J.R.; He, Y.; Zeng, X.L.; Zhao, Y.M.; Yu, S.Z.; Zhao, C.Y.

    2015-01-01

    High quality strain-relaxed In0.3Ga0.7As layers with threading dislocation density about 2 × 10 6 cm −2 and root-mean-square surface roughness below 8.0 nm were obtained on GaAs substrates using compositionally undulating step-graded Ga 1−x In x P (x = 0.48–0.78) buffers. The transmission electron microscopy results reveal that the conventional step-graded GaInP buffers produce high density dislocation pile-ups, which are induced by the blocking effect of the nonuniform misfit dislocation strain field and crosshatched surface on the gliding of threading dislocations. In contrast, due to strain compensation, insertion of the tensile GaInP layers decreases the surface roughness and promotes dislocation annihilation in the interfaces, and eventually reduces the threading dislocation density. This provides a promising way to achieve a virtual substrate with the desired lattice parameter for metamorphic device applications. - Highlights: • Metamorphic GaInP buffers were grown by metal–organic chemical vapor deposition. • The compositionally undulating buffers effectively reduce the threading dislocation density. • High quality strain-relaxed In 0.3 Ga 0.7 As layers were obtained.

  6. 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.

  7. 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.

  8. Work softening in nanocrystalline materials induced by dislocation annihilation

    DEFF Research Database (Denmark)

    Ungar, Tamas; Li, Li; Tichy, Geza

    2011-01-01

    Cold rolling reduces the quantity of dislocation densities in Ni–18% Fe alloys prepared by electrochemical deposition. The dislocation density evolution proposed earlier for the linearly decreasing work-hardening rate during stage III is revisited. The solution of the differential equation predicts...... that when the initial dislocation density is smaller or larger than the saturation value, then the dislocation density will increase or decrease during further plastic deformation. The predictions are verified by experimental values of dislocation densities determined by X-ray line-profile analysis....

  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. Smectic meniscus and dislocations

    International Nuclear Information System (INIS)

    Geminard, J.C.; Oswald, P.; Holyst, R.

    1998-01-01

    In ordinary liquids the size of a meniscus and its shape is set by a competition between surface tension and gravity. The thermodynamical process of its creation can be reversible. On the contrary, in smectic liquid crystals the formation of the meniscus is always an irreversible thermodynamic process since it involves the creation of dislocations (therefore it involves friction). Also the meniscus is usually small in experiments with smectics in comparison to the capillary length and therefore the gravity does not play any role in determining the meniscus shape. Here we discuss the relation between dislocations and meniscus in smectics. The theoretical predictions are supported by a recent experiment performed on freely suspended films of smectic liquid crystals. In this experiment the measurement of the meniscus radius of curvature gives the pressure difference, Δp, according to the Laplace law. From the measurements of the growth dynamics of a dislocation loop (governed by Δp) we find the line tension (∼8 x 10 -8 dyn) and the mobility of an elementary edge dislocation (∼4 x 10 - 7 cm 2 s/g). (author)

  11. An elasto-plastic self-consistent model with hardening based on dislocation density, twinning and de-twinning: Application to strain path changes in HCP metals

    Energy Technology Data Exchange (ETDEWEB)

    Zecevic, Milovan [Department of Mechanical Engineering, University of New Hampshire, Durham, NH 03824 (United States); Knezevic, Marko, E-mail: marko.knezevic@unh.edu [Department of Mechanical Engineering, University of New Hampshire, Durham, NH 03824 (United States); Beyerlein, Irene J. [Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Tomé, Carlos N. [Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)

    2015-06-25

    In this work, we develop a polycrystal mean-field constitutive model based on an elastic–plastic self-consistent (EPSC) framework. In this model, we incorporate recently developed subgrain models for dislocation density evolution with thermally activated slip, twin activation via statistical stress fluctuations, reoriented twin domains within the grain and associated stress relaxation, twin boundary hardening, and de-twinning. The model is applied to a systematic set of strain path change tests on pure beryllium (Be). Under the applied deformation conditions, Be deforms by multiple slip modes and deformation twinning and thereby provides a challenging test for model validation. With a single set of material parameters, determined using the flow-stress vs. strain responses during monotonic testing, the model predicts well the evolution of texture, lattice strains, and twinning. With further analysis, we demonstrate the significant influence of internal residual stresses on (1) the flow stress drop when reloading from one path to another, (2) deformation twin activation, (3) de-twinning during a reversal strain path change, and (4) the formation of additional twin variants during a cross-loading sequence. The model presented here can, in principle, be applied to other metals, deforming by multiple slip and twinning modes under a wide range of temperature, strain rate, and strain path conditions.

  12. Revealing microstructure and dislocation behavior in BAlN/AlGaN heterostructures

    KAUST Repository

    Sun, Haiding

    2017-12-18

    We reveal the microstructure and dislocation behavior in 20-pair B0.14Al0.86N/Al0.70Ga0.30N multiple-stack heterostructures (MSHs) exhibiting an increasing dislocation density along the c-axis, which is attributed to the continuous generation of dislocations (edge and mixed-type) within the individual B0.14Al0.86N layers. At the MSH interfaces, the threading dislocations were accompanied by a string of V-shape pits extending to the surface, leading to interface roughening and the formation of surface columnar features. Strain maps indicated an approximately 1.5% tensile strain and 1% compressive strain in the B0.14Al0.86N and Al0.70Ga0.30N layers, respectively. Twin structures were observed, and the MSH eventually changed from monocrystalline to polycrystalline.

  13. 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...

  14. Density of oxidation-induced stacking faults in damaged silicon

    NARCIS (Netherlands)

    Kuper, F.G.; Hosson, J.Th.M. De; Verwey, J.F.

    1986-01-01

    A model for the relation between density and length of oxidation-induced stacking faults on damaged silicon surfaces is proposed, based on interactions of stacking faults with dislocations and neighboring stacking faults. The model agrees with experiments.

  15. The influence of anisotropy on the core structure of Shockley partial dislocations within FCC materials

    Science.gov (United States)

    Szajewski, B. A.; Hunter, A.; Luscher, D. J.; Beyerlein, I. J.

    2018-01-01

    Both theoretical and numerical models of dislocations often necessitate the assumption of elastic isotropy to retain analytical tractability in addition to reducing computational load. As dislocation based models evolve towards physically realistic material descriptions, the assumption of elastic isotropy becomes increasingly worthy of examination. We present an analytical dislocation model for calculating the full dissociated core structure of dislocations within anisotropic face centered cubic (FCC) crystals as a function of the degree of material elastic anisotropy, two misfit energy densities on the γ-surface ({γ }{{isf}}, {γ }{{usf}}) and the remaining elastic constants. Our solution is independent of any additional features of the γ-surface. Towards this pursuit, we first demonstrate that the dependence of the anisotropic elasticity tensor on the orientation of the dislocation line within the FCC crystalline lattice is small and may be reasonably neglected for typical materials. With this approximation, explicit analytic solutions for the anisotropic elasticity tensor {B} for both nominally edge and screw dislocations within an FCC crystalline lattice are devised, and employed towards defining a set of effective isotropic elastic constants which reproduce fully anisotropic results, however do not retain the bulk modulus. Conversely, Hill averaged elastic constants which both retain the bulk modulus and reasonably approximate the dislocation core structure are employed within subsequent numerical calculations. We examine a wide range of materials within this study, and the features of each partial dislocation core are sufficiently localized that application of discrete linear elasticity accurately describes the separation of each partial dislocation core. In addition, the local features (the partial dislocation core distribution) are well described by a Peierls-Nabarro dislocation model. We develop a model for the displacement profile which depends upon

  16. 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.

  17. 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

  18. 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 ...

  19. 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

  20. 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.

  1. 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)

  2. Dislocation evolution during plastic deformation: Equations vs. discrete dislocation dynamics study

    Science.gov (United States)

    Davoudi, Kamyar M.; Vlassak, Joost J.

    2018-02-01

    Equations for dislocation evolution bridge the gap between dislocation properties and continuum descriptions of plastic behavior of crystalline materials. Computer simulations can help us verify these evolution equations and find their fitting parameters. In this paper, we employ discrete dislocation dynamics to establish a continuum-based model for the evolution of the dislocation structure in polycrystalline thin films. Expressions are developed for the density of activated dislocation sources, as well as dislocation nucleation and annihilation rates. We demonstrate how size effect naturally enters the evolution equation. Good agreement between the simulation and the model results is obtained. The current approach is based on a two-dimensional discrete dislocation dynamics model but can be extended to three-dimensional models.

  3. 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.

  4. 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)

  5. 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

  6. 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.

  7. 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.

  8. 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.

  9. 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).

  10. On establishing coreference in Left Dislocation constructions ...

    African Journals Online (AJOL)

    The phenomenon of left dislocation (LD) has received relatively little attention in the generative literature. In Government & Binding theory and early versions of Minimalist Syntax, the left-dislocated expression is conventionally taken to be base-generated in its sentence-initial surface position and the resumptive pronoun in ...

  11. 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.

  12. 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.

  13. 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

  14. Dislocation nucleation facilitated by atomic segregation

    Science.gov (United States)

    Zou, Lianfeng; Yang, Chaoming; Lei, Yinkai; Zakharov, Dmitri; Wiezorek, Jörg M. K.; Su, Dong; Yin, Qiyue; Li, Jonathan; Liu, Zhenyu; Stach, Eric A.; Yang, Judith C.; Qi, Liang; Wang, Guofeng; Zhou, Guangwen

    2018-01-01

    Surface segregation--the enrichment of one element at the surface, relative to the bulk--is ubiquitous to multi-component materials. Using the example of a Cu-Au solid solution, we demonstrate that compositional variations induced by surface segregation are accompanied by misfit strain and the formation of dislocations in the subsurface region via a surface diffusion and trapping process. The resulting chemically ordered surface regions acts as an effective barrier that inhibits subsequent dislocation annihilation at free surfaces. Using dynamic, atomic-scale resolution electron microscopy observations and theory modelling, we show that the dislocations are highly active, and we delineate the specific atomic-scale mechanisms associated with their nucleation, glide, climb, and annihilation at elevated temperatures. These observations provide mechanistic detail of how dislocations nucleate and migrate at heterointerfaces in dissimilar-material systems.

  15. Dislocation nucleation and vacancy formation during high-speed deformation of fcc metals

    DEFF Research Database (Denmark)

    Schiøtz, J.; Leffers, T.; Singh, B.N.

    2001-01-01

    . The dislocations are nucleated as single Shockley partials. The large stresses required before dislocations are nucleated result in a very high dislocation density, and therefore in many inelastic interactions between the dislocations. These interactions create vacancies and a very large vacancy concentration...

  16. 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...

  17. Generalized dynamics of moving dislocations in quasicrystals

    Energy Technology Data Exchange (ETDEWEB)

    Agiasofitou, Eleni; Lazar, Markus [Emmy Noether Research Group, Department of Physics, Darmstadt University of Technology, Hochschulstrasse 6, D-64289 Darmstadt (Germany); Kirchner, Helmut, E-mail: agiasofitou@mechanik.tu-darmstadt.d, E-mail: lazar@mechanik.tu-darmstadt.d, E-mail: kirchnerhok@hotmail.co [INM-Leibniz Institute for New Materials, Campus D22, D-66123 Saarbruecken (Germany)

    2010-12-15

    A theoretical framework for dislocation dynamics in quasicrystals is provided according to the continuum theory of dislocations. Firstly, we present the fundamental theory for moving dislocations in quasicrystals giving the dislocation density tensors and introducing the dislocation current tensors for the phonon and phason fields, including the Bianchi identities. Next, we give the equations of motion for the incompatible elastodynamics as well as for the incompatible elasto-hydrodynamics of quasicrystals. We continue with the derivation of the balance law of pseudomomentum thereby obtaining the generalized forms of the Eshelby stress tensor, the pseudomomentum vector, the dynamical Peach-Koehler force density and the Cherepanov force density for quasicrystals. The form of the dynamical Peach-Koehler force for a straight dislocation is obtained as well. Moreover, we deduce the balance law of energy that gives rise to the generalized forms of the field intensity vector and the elastic power density of quasicrystals. The above balance laws are produced for both models. The differences between the two models and their consequences are revealed. The influences of the phason fields as well as of the dynamical terms are also discussed.

  18. Comparative study on hydrostatic strain, stress and dislocation density of Al{sub 0.3}Ga{sub 0.7}N/GaN heterostructure before and after a-Si{sub 3}N{sub 4} passivation

    Energy Technology Data Exchange (ETDEWEB)

    Dinara, Syed Mukulika, E-mail: smdinara.iit@gmail.com; Jana, Sanjay Kr.; Mukhopadhyay, Partha; Ghosh, Saptarsi [Advanced Technology Development Centre, Indian Institute of Technology, Kharagpur, India 721302 (India); Bhattacharya, Sekhar [SSN Research Center, Tamilnadu, India 603110 (India); Biswas, Dhrubes [Dept. of Electronics & Electrical Communication Engineering, Indian Institute of Technology, Kharagpur, India 721 302 (India)

    2015-08-28

    The hydrostatic strain, stress and dislocation densities were comparatively analyzed before and after passivation of amorphous silicon nitride (a-Si{sub 3}N{sub 4}) layer on Al{sub 0.3}Ga{sub 0.7}N/GaN heterostructure by nondestructive high resolution x-ray diffraction (HRXRD) technique. The crystalline quality, in-plane and out-of plane strain were evaluated from triple-axis (TA) (ω-2θ) diffraction profile across the (002) reflection plane and double-axis (DA) (ω-2θ) glancing incidence (GI) diffraction profile across (105) reflection plane. The hydrostatic strain and stress of Al{sub 0.3}Ga{sub 0.7}N barrier layer were increased significantly after passivation and both are tensile in nature. The dislocation density of GaN was also analyzed and no significant change was observed after passivation of the heterostructure. The crystalline quality was not degraded after passivation on the heterostructure confirmed by the full-width-half-maximum (FWHM) analysis.

  19. 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...

  20. Extracting dislocations and non-dislocation crystal defects from atomistic simulation data

    International Nuclear Information System (INIS)

    Stukowski, Alexander; Albe, Karsten

    2010-01-01

    We describe a novel method for extracting dislocation lines from atomistic simulation data in a fully automated way. The dislocation extraction algorithm (DXA) generates a geometric description of dislocation lines contained in an arbitrary crystalline model structure. Burgers vectors are determined reliably, and the extracted dislocation network fulfills the Burgers vector conservation rule at each node. All remaining crystal defects (grain boundaries, surfaces, etc), which cannot be represented by one-dimensional dislocation lines, are output as triangulated surfaces. This geometric representation is ideal for visualization of complex defect structures, even if they are not related to dislocation activity. In contrast to the recently proposed on-the-fly dislocation detection algorithm (ODDA) Stukowski (2010 Modelling Simul. Mater. Sci. Eng. 18 015012) the new method is extremely robust. While the ODDA was designed for a computationally efficient on-the-fly analysis, the DXA method enables a detailed analysis of dislocation lines even in highly distorted crystal regions, as they occur, for instance, close to grain boundaries or in dense dislocation networks

  1. Recombination properties of dislocations in GaN

    Science.gov (United States)

    Yakimov, Eugene B.; Polyakov, Alexander Y.; Lee, In-Hwan; Pearton, Stephen J.

    2018-04-01

    The recombination activity of threading dislocations in n-GaN with different dislocation densities and different doping levels was studied using electron beam induced current (EBIC). The recombination velocity on a dislocation, also known as the dislocation recombination strength, was calculated. The results suggest that dislocations in n-GaN giving contrast in EBIC are charged and surrounded by a space charge region, as evidenced by the observed dependence of dislocation recombination strength on dopant concentration. For moderate (below ˜108 cm-2) dislocation densities, these defects do not primarily determine the average diffusion length of nonequilibrium charge carriers, although locally, dislocations are efficient recombination sites. In general, it is observed that the effect of the growth method [standard metalorganic chemical vapor deposition (MOCVD), epitaxial lateral overgrowth versions of MOCVD, and hydride vapor phase epitaxy] on the recombination activity of dislocations is not very pronounced, although the average diffusion lengths can widely differ for various samples. The glide of basal plane dislocations at room temperature promoted by low energy electron irradiation does not significantly change the recombination properties of dislocations.

  2. 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.

  3. Primary traumatic patellar dislocation

    Directory of Open Access Journals (Sweden)

    Tsai Chun-Hao

    2012-06-01

    Full Text Available Abstract Acute traumatic patellar dislocation is a common injury in the active and young adult populations. MRI of the knee is recommended in all patients who present with acute patellar dislocation. Numerous operative and non-operative methods have been described to treat the injuries; however, the ideal management of the acute traumatic patellar dislocation in young adults is still in debate. This article is intended to review the studies to the subjects of epidemiology, initial examination and management.

  4. Kneecap dislocation - aftercare

    Science.gov (United States)

    Patellar subluxation - aftercare; Patellofemoral subluxation - aftercare; Kneecap subluxation - aftercare ... is twisting motion or a sudden turn. Kneecap subluxation or dislocation may occur more than once. The ...

  5. Interaction of 〈1 0 0〉 dislocation loops with dislocations studied by dislocation dynamics in α-iron

    Energy Technology Data Exchange (ETDEWEB)

    Shi, X.J.; Dupuy, L. [CEA, DEN, SRMA, F-91191 Gif-sur-Yvette (France); Devincre, B. [Laboratoire d’Etude des Microstructures, CNRS-ONERA, 29 av. de la Division Leclerc, 92322 Châtillon Cedex (France); Terentyev, D. [SCK–CEN, Nuclear Materials Science Institute, Boeretang 200, B-2400 Mol (Belgium); Vincent, L. [CEA, DEN, SRMA, F-91191 Gif-sur-Yvette (France)

    2015-05-15

    Highlights: • Interactions between edge dislocations and radiation-induced loops were studied by dislocation dynamics. • Dislocation dynamics results are directly compared to molecular dynamics results. • The complex elementary reactions are successfully reproduced. • The critical shear stress to overcome individual loops if reproduced quantitatively. - Abstract: Interstitial dislocation loops with Burgers vector of 〈1 0 0〉 type are formed in α-iron under neutron or heavy ion irradiation. As the density and size of these loops increase with radiation dose and temperature, these defects are thought to play a key role in hardening and subsequent embrittlement of iron-based steels. The aim of the present work is to study the pinning strength of the loops on mobile dislocations. Prior to run massive Dislocation Dynamics (DD) simulations involving experimentally representative array of radiation defects and dislocations, the DD code and its parameterization are validated by comparing the individual loop–dislocation reactions with those obtained from direct atomistic Molecular Dynamics (MD) simulations. Several loop–dislocation reaction mechanisms are successfully reproduced as well as the values of the unpinning stress to detach mobile dislocations from the defects.

  6. 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.

  7. Dislocation model of fracture

    International Nuclear Information System (INIS)

    Kull', L.M.

    1987-01-01

    Papers dealing with study on mechanisms of submicricrack formation and propagation using dislocation representations are analyzed. Cases of brittle and ductile fracture of materials as well as models of dislocationless (amorphous) zone at the growing crack tip are considered. Dislocation models of fracture may be used when studying the processes of deformation and accumulation of damages in elements of nuclear facilities

  8. 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.

  9. Lattice dislocation in Si nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Omar, M.S., E-mail: dr_m_s_omar@yahoo.co [Department of Physics, College of Science, University of Salahaddin, Arbil, Iraqi Kurdistan (Iraq); Taha, H.T. [Department of Physics, College of Science, University of Salahaddin, Arbil, Iraqi Kurdistan (Iraq)

    2009-12-15

    Modified formulas were used to calculate lattice thermal expansion, specific heat and Bulk modulus for Si nanowires with diameters of 115, 56, 37 and 22 nm. From these values and Gruneisen parameter taken from reference, mean lattice volumes were found to be as 20.03 A{sup 3} for the bulk and 23.63, 29.91, 34.69 and 40.46 A{sup 3} for Si nanowire diameters mentioned above, respectively. Their mean bonding length was calculated to be as 0.235 nm for the bulk and 0.248, 0.269, 0.282 and 0.297 nm for the nanowires diameter mentioned above, respectively. By dividing the nanowires diameter on the mean bonding length, number of layers per each nanowire size was found to be as 230, 104, 65 and 37 for the diameters mentioned above, respectively. Lattice dislocations in 22 nm diameter wire were found to be from 0.00324 nm for the 1st central lattice to 0.2579 nm for the last surface lattice. Such dislocation was smaller for larger wire diameters. Dislocation concentration found to change in Si nanowires according to the proportionalities of surface thickness to nanowire radius ratios.

  10. Dislocation and void segregation in copper during neutron irradiation

    DEFF Research Database (Denmark)

    Singh, Bachu Narain; Leffers, Torben; Horsewell, Andy

    1986-01-01

    High-purity (99. 999%) and fully annealed copper specimens have been irradiated in the DR-3 reactor at Riso to doses of 1 multiplied by 10**2**2 and 5 multiplied by 10**2**2 neutrons (fast)m** minus **2(2 multiplied by 10** minus **3 dpa and 1 multiplied by 10** minus **2 dpa, respectively...... were distributed between these walls. The dislocation walls were practically free of voids and generally had a void-denuded zone along them. The density of dislocations (loops and segments) was very low in the region containing voids (i. e. between the dislocation walls). Even with this low dislocation...

  11. Riemann–Cartan Geometry of Nonlinear Dislocation Mechanics

    KAUST Repository

    Yavari, Arash

    2012-03-09

    We present a geometric theory of nonlinear solids with distributed dislocations. In this theory the material manifold-where the body is stress free-is a Weitzenböck manifold, that is, a manifold with a flat affine connection with torsion but vanishing non-metricity. Torsion of the material manifold is identified with the dislocation density tensor of nonlinear dislocation mechanics. Using Cartan\\'s moving frames we construct the material manifold for several examples of bodies with distributed dislocations. We also present non-trivial examples of zero-stress dislocation distributions. More importantly, in this geometric framework we are able to calculate the residual stress fields, assuming that the nonlinear elastic body is incompressible. We derive the governing equations of nonlinear dislocation mechanics covariantly using balance of energy and its covariance. © 2012 Springer-Verlag.

  12. 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.

  13. Dislocation based controlling of kinematic hardening contribution to simulate primary and secondary stages of uniaxial ratcheting

    Science.gov (United States)

    Bhattacharjee, S.; Dhar, S.; Acharyya, S. K.

    2017-07-01

    The primary and secondary stages of the uniaxial ratcheting curve for the C-Mn steel SA333 have been investigated. Stress controlled uniaxial ratcheting experiments were conducted with different mean stresses and stress amplitudes to obtain curves showing the evolution of ratcheting strain with number of cycles. In stage-I of the ratcheting curve, a large accumulation of ratcheting strain occurs, but at a decreasing rate. In contrast, in stage-II a smaller accumulation of ratcheting strain is found and the ratcheting rate becomes almost constant. Transmission electron microscope observations reveal that no specific dislocation structures are developed during the early stages of ratcheting. Rather, compared with the case of low cycle fatigue, it is observed that sub-cell formation is delayed in the case of ratcheting. The increase in dislocation density as a result of the ratcheting strain is obtained using the Orowan equation. The ratcheting strain is obtained from the shift of the plastic strain memory surface. The dislocation rearrangement is incorporated in a functional form of dislocation density, which is used to calibrate the parameters of a kinematic hardening law. The observations are formulated in a material model, plugged into the ABAQUS finite element (FE) platform as a user material subroutine. Finally the FE-simulated ratcheting curves are compared with the experimental curves.

  14. Dislocation Interactions in Olivine Revealed by HR-EBSD

    Science.gov (United States)

    Wallis, David; Hansen, Lars N.; Britton, T. Ben; Wilkinson, Angus J.

    2017-10-01

    Interactions between dislocations potentially provide a control on strain rates produced by dislocation motion during creep of rocks at high temperatures. However, it has been difficult to establish the dominant types of interactions and their influence on the rheological properties of creeping rocks due to a lack of suitable observational techniques. We apply high-angular resolution electron backscatter diffraction to map geometrically necessary dislocation (GND) density, elastic strain, and residual stress in experimentally deformed single crystals of olivine. Short-range interactions are revealed by cross correlation of GND density maps. Spatial correlations between dislocation types indicate that noncollinear interactions may impede motion of proximal dislocations at temperatures of 1000°C and 1200°C. Long-range interactions are revealed by autocorrelation of GND density maps. These analyses reveal periodic variations in GND density and sign, with characteristic length scales on the order of 1-10 μm. These structures are spatially associated with variations in elastic strain and residual stress on the order of 10-3 and 100 MPa, respectively. Therefore, short-range interactions generate local accumulations of dislocations, leading to heterogeneous internal stress fields that influence dislocation motion over longer length scales. The impacts of these short- and/or long-range interactions on dislocation velocities may therefore influence the strain rate of the bulk material and are an important consideration for future models of dislocation-mediated deformation mechanisms in olivine. Establishing the types and impacts of dislocation interactions that occur across a range of laboratory and natural deformation conditions will help to establish the reliability of extrapolating laboratory-derived flow laws to real Earth conditions.

  15. Positron trapping at dislocations in metals

    International Nuclear Information System (INIS)

    Bergersen, B.; McMullen, T.

    1977-01-01

    The trapping rate of positrons at dislocations in metals, and its temperature dependence, are calculated. Two different trapping processes, with the excess energy absorbed in either electron-hole pair formation or by phonon creation, are considered and the former is found to be the most important. An extension of the theory to include depletion of the positron density around the dislocations in a diffusion approximation is included. The trapping is found to be transition limited if the temperature is low or the trap potential shallow. At room temperature diffusion is important for deep traps. (author)

  16. 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

  17. Characterisation of multicrystalline silicon solar cells. Development of characterisation method for the combined effect of dislocations and grain boundaries on the minority carrier lifetime

    Energy Technology Data Exchange (ETDEWEB)

    Stokkan, Gaute

    2004-07-01

    The thesis has sections on theoretical background, mathematical models, experimental work such as lifetime measurements, dislocation density and grain boundary mapping, simulation of electrical activity mapping and conclusions and future work. Various mathematical models and nafion surface passivation are studied as well.

  18. 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.

  19. Temporomandibular joint dislocation in an epileptic and mentally ...

    African Journals Online (AJOL)

    Temporomandibular joint (TMJ) dislocation is defined as an excessive forward movement of the condyle beyond the articular eminence with complete separation of articular surfaces and fixation in that position.' Theories regarding the pathogenesis of TMJ dislocation propose laxity of TMJ ligaments or capsule, excessive ...

  20. Significance of dislocations in the mechanism of Hadfield cast steel strengthening

    International Nuclear Information System (INIS)

    Stradomski, Z.; Morgiel, J.; Olszewski, J.

    1999-01-01

    The paper presents the results of microstructural examination of the adfield cast steel (L120G13 according to Polish Standards) strengthened by explosion method, which is an attractive alternative of the surface treatment of metal materials regarding its technological, economical and organizational aspects. The presented results have been obtained by means of qualitative and quantitative analysis of thin foils taken at different distances from the material surface being strengthened by single, double or triple detonation of 3 mm thick charges of explosive. The high pressure, order of 18 GPa, causes significant changes in dislocation structure of the austenite matrix. The strengthening of Hadfield cast steel during explosion is based on the increase of the dislocation density by several times as related to the supersaturated state and on the creation of dislocation bands consisting of short, densely tangled dislocations. Plastic deformation mechanisms i. e., slip lines and micro-twins, are definitively of minor importance. It has been also proved by means of the nuclear resonance method that the explosion do not cause changes in distribution of carbon atoms in the nearest neighbourhood of Fe atoms and that austenite is not transformed into the α-martensite or the hexagonal ε-phase. (author)

  1. 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

  2. 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...

  3. 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.

  4. Appendicular joint dislocations.

    Science.gov (United States)

    Hindle, Paul; Davidson, Eleanor K; Biant, Leela C; Court-Brown, Charles M

    2013-08-01

    This study defines the incidence and epidemiology of joint dislocations and subluxations of the appendicular skeleton. All patients presenting acutely to hospital with a dislocation or subluxation of the appendicular skeleton from a defined population were included in the study. There were 974 dislocations or subluxations over one year between the 1st November 2008 and the 31st October 2009. There was an overall joint dislocation incidence of 157/10(5)/year (188/10(5)/year in males and 128/10(5)/year in females). Males demonstrated a bimodal distribution with a peak incidence of 446/10(5)/year at 15-24 years old and another of 349/10(5)/year in those over 90 years. Females demonstrate an increasing incidence from the seventh decade with a maximum incidence of 520/10(5)/year in those over 90 years. The most commonly affected joints are the glenohumeral (51.2/10(5)/year), the small joints of the hand (29.9/10(5)/year), the patellofemoral joint (21.6/10(5)/year), the prosthetic hip (19.0/10(5)/year), the ankle (11.5/10(5)/year), the acromioclavicular joint (8.9/10(5)/year) and the elbow (5.5/10(5)/year). Unlike fractures, dislocations are more common in the both the most affluent and the most socially deprived sections of the population. Joint disruptions are more common than previously estimated. Copyright © 2013 Elsevier Ltd. All rights reserved.

  5. 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...

  6. 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

  7. 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.

  8. Hydrogen accumulation around dislocation loops and edge dislocations: from atomistic to mesoscopic scales in BCC tungsten

    Science.gov (United States)

    De Backer, A.; Mason, D. R.; Domain, C.; Nguyen-Manh, D.; Marinica, M.-C.; Ventelon, L.; Becquart, C. S.; Dudarev, S. L.

    2017-12-01

    In a fusion tokamak, the plasma interacts with the metallic wall and the divertor. Hydrogen isotopes penetrate and diffuse into the material and interact with defects where they are trapped. Neutrons produced by the fusion reactions in the plasma are stopped in the material, creating defects, including vacancy and interstitial clusters, and dislocation loops. The trapping of hydrogen in vacancies has been extensively investigated. In our recent paper (De Backer et al 2017 Nucl. Fusion), we proposed a multi-scale model for H trapping and accumulation around interstitial defects, dislocation loops and dislocation lines. These defects create a long-range elastic field that attracts and may retain H atoms. A two-shell model with a short-range core region and a long-range elastic shell has been parameterized using a database of density functional theory (DFT) calculations. This model gives the number of H atoms forming the Cottrell atmosphere of a defect at finite temperature. In this paper, we present new DFT calculations of large dislocation loops decorated with up to 80 H, and explore our two-shell model in fusion relevant conditions. We conclude that large dislocation loops and edge dislocations can trap a significant number of hydrogen atoms in the core at temperatures up to 800 K, and also in the elastic field if the background hydrogen concentration is high.

  9. 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.

  10. 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...

  11. Posterior Elbow Dislocation

    Directory of Open Access Journals (Sweden)

    Victoria Oppenheim

    2016-09-01

    Full Text Available History of present illness: A 15-year old female presented with left elbow pain. While competing in a high school wrestling match, she extended her left arm to brace a fall and had immediate onset of sharp pain. She denied weakness or numbness of her left arm. She had no past medical history. Significant findings: Elbow dislocations are classified by the position of the radio-ulnar joint relative to the humerus.1 Images 1, 2, and 3 show a left posterior elbow dislocation; the radius and ulna are displaced posteriorly with respect to the distal humerus. The lateral view of the elbow most clearly shows this: trochlear notch of the ulna is empty and displaced posteriorly relative to the trochlea. There is no associated fracture. Images 4 and 5 show the elbow status-post reduction, demonstrating proper alignment of the distal humerus with the radius and ulna. Discussion: Traumatic dislocations of the elbow are relatively uncommon in pediatric patients, with a peak incidence at 13 to 14 years.1 Dislocations are usually posterior and occur after forced abduction and extension of the elbow.1 It is important to evaluate for an associated fracture or avulsion, which occurs in over 50% of pediatric elbow dislocations. Fractures most commonly involve the medial epicondyle, radial head and neck, or coronoid process.1 One should also consider a neurovascular injury to the ulnar or median nerve or to the brachial artery or its branches.1 Posterior elbow dislocations should be reduced as soon as possible.1 Patients should receive adequate sedation and/or analgesia. One method of reduction is the “puller” technique, during which a practitioner stabilizes the humerus, while a second practitioner applies force against the anterior forearm, with gentle traction distally.1 Post-reduction neurovascular reassessment is important. After successful reduction, patients can be immobilized in a posterior long arm splint.

  12. 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

  13. Traumatic atlantooccipital dislocation.

    Science.gov (United States)

    Van den Bout, A H; Dommisse, G F

    1986-03-01

    A young adult sustained a traumatic atlantooccipital dislocation together with fracture-dislocation at C.4/5 level and had total neurologic deficit below C4 segment. He retained full consciousness but required respiratory support. He developed a stress ulcer with hemorrhage and evidence of "shock lung." He responded to intensive care. Surgery on the 11th day secured reduction and internal fixation at both levels. Death due to respiratory and cardiac arrest followed on the 14th day. Postmortem examination revealed edema of the brain and brainstem.

  14. 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)

  15. Ab initio phonon scattering by dislocations

    Science.gov (United States)

    Wang, Tao; Carrete, Jesús; van Roekeghem, Ambroise; Mingo, Natalio; Madsen, Georg K. H.

    2017-06-01

    Heat management in thermoelectric and power devices as well as in random access memories poses a grand challenge and can make the difference between a working and an abandoned device design. Despite the prevalence of dislocations in all these technologies, the modeling of their thermal resistance is based on 50-year-old analytical approximations, whose simplicity was driven by practical limitations rather than physical insight. We introduce an efficient ab initio approach based on Green's functions computed by two-dimensional reciprocal space integration. By combining elasticity theory and density functional theory, we calculate the scattering strength of a 90∘ misfit edge dislocation in Si. Because of the breakdown of the Born approximation, earlier literature models fail, even qualitatively. We find that a dislocation density larger than 109cm-2 is necessary to substantially influence thermal conductivity at room temperature and above. We quantify how much of the reduction of thermal conductivity measured in nanograined samples can be explained by realistic dislocation concentrations.

  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. Dislocation evolution in 316 L stainless steel during multiaxial ratchetting deformation

    International Nuclear Information System (INIS)

    Dong Yawei; Kang Guozheng; Liu Yujie; Wang Hong; Cheng Xiaojuan

    2012-01-01

    Dislocation patterns and their evolutions in 316 L stainless steel during the multiaxial ratchetting deformation were observed by transmission electron microscopy (TEM). The microscopic observations indicate that the dislocation evolution presented during the multiaxial ratchetting with four kinds of multiaxial loading paths is similar to that in the uniaxial case [G. Z. Kang et al., Mater Sci Eng A 527 (2010) 5952]. That is, dislocation networks and dislocation tangles are formed quickly by the multiple-slip and cross-slip of dislocation activated by applied multiaxial stress; and then polarized patterns such as dislocation walls and elongated incipient dislocation cells are formed at the last stage of multiaxial ratchetting. The dislocation patterns evolve more quickly from the modes at low dislocation density to the ones at high density during the multiaxial ratchetting than that in the uniaxial case, and some traces of multiple-slip are observed in the multiaxial ones. The dislocation evolution during the multiaxial ratchetting deformation is summarized by comparing the observed dislocation patterns with those presented in the multiaxial strain-controlled and symmetrical stress-controlled cyclic tests. The multiaxial ratchetting of 316 L stainless steel can be microscopically and qualitatively explained by the observed evolution of dislocation patterns. - Highlights: ► Dislocation patterns change from lines and nets to tangles, walls and cells. ► Dislocation patterns evolve quicker in the multiaxial case. ► Aligned dislocation arrays and some traces of multiple slips are observed. ► Heterogeneous dislocation patterns result in the multiaxial ratchetting.

  19. Finite strain discrete dislocation plasticity

    NARCIS (Netherlands)

    Deshpande, VS; Needleman, A; Van der Giessen, E

    2003-01-01

    A framework for carrying out finite deformation discrete dislocation plasticity calculations is presented. The discrete dislocations are presumed to be adequately represented by the singular linear elastic fields so that the large deformations near dislocation cores are not modeled. The finite

  20. Medial subtalar dislocation

    African Journals Online (AJOL)

    Pr KODO

    A 27- year old female patient suffered from a closed medial subtalar dislocation treated by ... injury. She presented with pain, swelling of and internal rotation of the foot in relation to the knee joint. The talus was prominent dorsolaterally. Globally the clinical appearance was that ... frequently than the lateral ones and can be.

  1. Dislocated Worker Project.

    Science.gov (United States)

    1988

    Due to the severe economic decline in the automobile manufacturing industry in southeastern Michigan, a Dislocated Workers Program has been developed through the partnership of the Flint Area Chamber of Commerce, three community colleges, the National Center for Research in Vocational Education, the Michigan State Department of Education, the…

  2. 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.

  3. 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

  4. 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

  5. Dislocation Characteristics in Lath Martensitic Steel by Neutron Diffraction

    Science.gov (United States)

    Harjo, S.; Kawasaki, T.; Gong, W.; Aizawa, K.

    2016-09-01

    In situ neutron diffraction during tensile deformation of an as-quenched lath martensitic 22SiMn2TiB steel, was performed using a high resolution and high intensity time- of-flight neutron diffractometer. The characterizations of dislocations were analyzed using the classical Williamson-Hall (cWH) and modified Williamson-Hall (mWH) plots on the breadth method, and the convolutional multiple whole profile (CMWP) fitting method. As results, the dislocation density as high as 1015 m-2 in the as-quenched martensitic steel was determined. The dislocation density was found to decrease qualitatively with plastic deformation by the cWH and mWH plots, but hardly to change by the CMWP method. The scanning transmission electron microscopy observation supported the results of the latter method. In the CMWP method, the parameter M that represents the arrangement of dislocations was found to decrease rapidly where a very high work hardening was observed.

  6. 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...

  7. Role of fluttering dislocations in the thermal interface resistance between a silicon crystal and plastic solid 4He

    Science.gov (United States)

    Amrit, Jay; Ramiere, Aymeric; Volz, Sebastian

    2018-01-01

    A quantum solid (solid 4He) in contact with a classical solid defines a new class of interfaces. In addition to its quantum nature, solid 4He is indeed a very plastic medium. We examine the thermal interface resistance upon solidification of superfluid 4He in contact with a silicon crystal surface (111) and show that dislocations play a crucial role in the thermal interface transport. The growth of solid 4He and the measurements are conducted at the minimum of the melting curve of helium (0.778 K and ˜25 bar ). The results display a first-order transition in the Kapitza resistance from a value of RK ,L=(80 ±8 ) c m2K /W at a pressure of 24.5 bar to a value of RK ,S=(41.7 ±8 ) c m2K /W after the formation of solid helium at ˜25.2 bar . The drop in RK ,S is only of a factor of ˜2 , although transverse phonon modes in solid 4He now participate in heat transmission at the interface. We provide an explanation for the measured RK ,S by considering the interaction of thermal phonons with vibrating dislocations in solid 4He. We demonstrate that this mechanism, also called fluttering, induces a thermal resistance RF l∝NdT-6 , where T is the temperature and Nd is the density of dislocations. We estimate that for dislocation densities on the order of ˜107c m-2 , RF l predominates over the boundary resistance RK ,S. These fundamental findings shed light on the role of dislocations and provide a quantitative explanation for previous experiments which showed no measurable change in the Kapitza resistance between Cu and superfluid 4He upon solidification of the latter. This demonstrates the possibility of using dislocations as an additional means to tailor thermal resistances at interfaces, formed especially with a plastic material.

  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. Modeling of dislocation channel width evolution in irradiated metals

    Science.gov (United States)

    Doyle, Peter J.; Benensky, Kelsa M.; Zinkle, Steven J.

    2018-02-01

    Defect-free dislocation channel formation has been reported to promote plastic instability during tensile testing via localized plastic flow, leading to a distinct loss of ductility and strain hardening in many low-temperature irradiated materials. In order to study the underlying mechanisms governing dislocation channel width and formation, the channel formation process is modeled via a simple stochastic dislocation-jog process dependent upon grain size, defect cluster density, and defect size. Dislocations traverse a field of defect clusters and jog stochastically upon defect interaction, forming channels of low defect-density. Based upon prior molecular dynamics (MD) simulations and in-situ experimental transmission electron microscopy (TEM) observations, each dislocation encounter with a dislocation loop or stacking fault tetrahedron (SFT) is assumed to cause complete absorption of the defect cluster, prompting the dislocation to jog up or down by a distance equal to half the defect cluster diameter. Channels are predicted to form rapidly and are comparable to reported TEM measurements for many materials. Predicted channel widths are found to be most strongly dependent on mean defect size and correlated well with a power law dependence on defect diameter and density, and distance from the dislocation source. Due to the dependence of modeled channel width on defect diameter and density, maximum channel width is predicted to slowly increase as accumulated dose increases. The relatively weak predicted dependence of channel formation width with distance, in accordance with a diffusion analogy, implies that after only a few microns from the source, most channels observed via TEM analyses may not appear to vary with distance because of limitations in the field-of-view to a few microns. Further, examinations of the effect of the so-called "source-broadening" mechanism of channel formation showed that its effect is simply to add a minimum thickness to the channel

  12. Dechanneling by dislocation loops

    International Nuclear Information System (INIS)

    Chalant, Gerard.

    1976-09-01

    Ion implantation always induces the creation of dislocation loops. When the damage profile is determined by a backscattering technique, the dechanneling by these loops is implicitely at the origin of these measurements. The dechanneling of alpha particles by dislocation loops produced by the coalescence of quenched-in vacancies in aluminium is studied. The dechanneling and the concentration of loops were determined simultaneously. The dechanneling width around dislocation was found equal to lambda=6A, both for perfect and imperfect loops having a mean diameter d=250A. In the latter case, a dechanneling probability chi=0.34 was determined for the stacking fault, in good agreement with previous determination in gold. A general formula is proposed which takes into account the variation of lambda with the curvature (or the diameter d) of the loops. Finally, by a series of isothermal anneals, the self-diffusion energy ΔH of aluminium was measured. The value obtained ΔH=1.32+-0.10eV is in good agreement with the values obtained by other methods [fr

  13. Dislocation Starvation and Exhaustion Hardening in Mo-alloy Nanofibers

    Energy Technology Data Exchange (ETDEWEB)

    Chisholm, Claire [University of California, Berkeley & LBNL; Bei, Hongbin [ORNL; Lowry, M. B. [University of California, Berkeley; Oh, Jason [Hysitron, Inc., MN; Asif, S.A. Syed [Hysitron, Inc., MN; Warren, O. [Hysitron, Inc., MN; Shan, Zhiwei [Xi' an Jiaotong University, China & Hysitron, Inc., MN; George, Easo P [ORNL; Minor, Andrew [University of California, Berkeley & LBNL

    2012-01-01

    The evolution of defects in Mo alloy nanofibers with initial dislocation densities ranging from 0 to 1.6 1014 m2 were studied using an in situ push-to-pull device in conjunction with a nanoindenter in a transmission electron microscope. Digital image correlation was used to determine stress and strain in local areas of deformation. When they had no initial dislocations the Mo alloy nanofibers suffered sudden catastrophic elongation following elastic deformation to ultrahigh stresses. At the other extreme fibers with a high dislocation density underwent sustained homogeneous deformation after yielding at much lower stresses. Between these two extremes nanofibers with intermediate dislocation densities demonstrated a clear exhaustion hardening behavior, where the progressive exhaustion of dislocations and dislocation sources increases the stress required to drive plasticity. This is consistent with the idea that mechanical size effects ( smaller is stronger ) are due to the fact that nanostructures usually have fewer defects that can operate at lower stresses. By monitoring the evolution of stress locally we find that exhaustion hardening causes the stress in the nanofibers to surpass the critical stress predicted for self-multiplication, supporting a plasticity mechanism that has been hypothesized to account for the rapid strain softening observed in nanoscale bcc materials at high stresses.

  14. Surface layer softing in mechanically polished molybdenum monocrystals

    International Nuclear Information System (INIS)

    Ivashchenko, R.K.; Kostyuchenko, V.G.; Lotsko, D.V.; Lukinov, I.V.; Mil'man, Yu.V.; Novikov, G.A.

    1990-01-01

    Softening of the surface layer together with growth of dislocation density is found in molybdenum single crystals mechanically polished with diamond suspension in water solution of CuSO 4 . The penetration of small amount of copper into molybdenum is observed by SIMS. A supposition has been made about molybdenum solid solution softening influenced by copper penetrating into molybdenum by means of a dynamic dislocation mechanism

  15. 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.

  16. 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.

  17. 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.

  18. 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

  19. Selective-area growth of GaN nanocolumns on Si(111) substrates for application to nanocolumn emitters with systematic analysis of dislocation filtering effect of nanocolumns

    International Nuclear Information System (INIS)

    Kishino, Katsumi; Ishizawa, Shunsuke

    2015-01-01

    The growth of highly uniform arrays of GaN nanocolumns with diameters from 122 to 430 nm on Si (111) substrates was demonstrated. The employment of GaN film templates with flat surfaces (root mean square surface roughness of 0.84 nm), which were obtained using an AlN/GaN superlattice (SL) buffer on Si, contributed to the high-quality selective-area growth of nanocolumns using a thin Ti mask of 5 nm thickness by rf-plasma-assisted molecular beam epitaxy. Although the GaN template included a large number of dislocations (dislocation density ∼10 11 cm −2 ), the dislocation filtering effect of nanocolumns was enhanced with decreasing nanocolumn diameters (D). Systematic transmission electron microscopy (TEM) observation enabled us to explain the dependence of the dislocation propagation behavior in nanocolumns on the nanocolumn diameter for the first time. Plan-view TEM analysis was performed for nanocolumns with D = 120–324 nm by slicing the nanocolumns horizontally at a height of ∼300 nm above their bottoms and dislocation propagation through the nanocolumns was analyzed by the cross-sectional TEM observation of nanocolumns with D ∼ 200 nm. It was clarified that dislocations were effectively filtered in the bottom 300 nm region of the nanocolumns, the dislocation density of the nanocolumns decreased with decreasing D, and for narrow nanocolumns with D < 200 nm, dislocation-free crystals were obtained in the upper part of the nanocolumns. The dramatic improvement in the emission properties of GaN nanocolumns observed with decreasing diameter is discussed in relation to the decreased dislocation density. The laser action of InGaN/GaN-based nanocolumn arrays with a nanocolumn diameter of 170 nm and a period of 200 nm on Si under optical excitation was obtained with an emission wavelength of 407 nm. We also fabricated red-emitting InGaN-based nanocolumn light-emitting diodes on Si that operated at a wavelength of 652 nm, demonstrating vertical conduction

  20. 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)

  1. 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.

  2. 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.

  3. 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.

  4. 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

  5. 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.

  6. Prediction of dislocation boundary characteristics

    DEFF Research Database (Denmark)

    Winther, Grethe

    orientation of the grain [1]. For selected boundaries it has been experimentally verified that the boundaries consist of fairly regular networks of dislocations, which come from the active slip systems [2]. The networks have been analyzed within the framework of Low-Energy-Dislocation-Structures (LEDS......, such as the dislocation content and misorientation. The prediction is based on the expected active slip systems and assumptions of mutual stress screening. In general, networks of dislocations with three linearly independent Burgers vectors fulfilling the criterion of mutual stress screening may form on any plane...

  7. Treating Proximal Interphalangeal Joint Dislocations.

    Science.gov (United States)

    Saitta, Bradley Hart; Wolf, Jennifer Moriatis

    2018-05-01

    Proximal interphalangeal (PIP) joint dislocation a common injury. Usually, concentric stable reduction can be achieved with closed reduction. Occasionally, PIP joint dislocations are irreducible and open reduction is necessary. Complications include prolonged splinting and delay in presentation with subluxation or persistent dislocation. Surgery is often recommended for contracture or joint reduction. Surgical techniques focus on contracture release, joint reduction, and range of motion. Techniques have evolved from primary repair to tenodesis and suture anchor reconstruction. Most studies on PIP joint dislocations are retrospective case reports with good outcomes but chronic mild contracture and deformity are consistent in the literature. Copyright © 2018 Elsevier Inc. All rights reserved.

  8. 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

  9. 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.

  10. Dislocation-induced superfluidity in a model supersolid

    Energy Technology Data Exchange (ETDEWEB)

    Goswami, Debajit [Universitaet des Saarlandes, Saarbruecken (Germany); Dasbiswas, Kinjal; Dorsey, Alan [University of Florida, Gainesville, FL (United States); Yoo, Chi-Deuk [University of Minnesota, Minneapolis, MN (United States)

    2012-07-01

    Motivated by recent experiments on the supersolid behavior of {sup 4}He, we study the effect of an edge dislocation in promoting superfluidity in a Bose crystal. Using Landau theory, we couple the elastic strain field of the dislocation to the superfluid density, and use a linear analysis to show that superfluidity nucleates on the dislocation before occurring in the bulk of the solid. Moving beyond the linear analysis, we develop a systematic perturbation theory in the weakly nonlinear regime, and use this method to integrate out transverse degrees of freedom and derive a one-dimensional Landau equation for the superfluid order parameter. We then extend our analysis to a network of dislocation lines, and derive an XY model for the dislocation network by integrating over fluctuations in the order parameter. Our results show that the ordering temperature for the network has a sensitive dependence on the dislocation density, consistent with numerous experiments that find a clear connection between the sample quality and the supersolid response.

  11. Effect of oxygen on dislocation multiplication in silicon crystals

    Science.gov (United States)

    Fukushima, Wataru; Harada, Hirofumi; Miyamura, Yoshiji; Imai, Masato; Nakano, Satoshi; Kakimoto, Koichi

    2018-03-01

    This paper aims to clarify the effect of oxygen on dislocation multiplication in silicon single crystals grown by the Czochralski and floating zone methods using numerical analysis. The analysis is based on the Alexander-Haasen-Sumino model and involves oxygen diffusion from the bulk to the dislocation cores during the annealing process in a furnace. The results show that after the annealing process, the dislocation density in silicon single crystals decreases as a function of oxygen concentration. This decrease can be explained by considering the unlocking stress caused by interstitial oxygen atoms. When the oxygen concentration is 7.5 × 1017 cm-3, the total stress is about 2 MPa and the unlocking stress is less than 1 MPa. As the oxygen concentration increases, the unlocking stress also increases; however, the dislocation velocity decreases.

  12. On the Derivation of Boundary Conditions for Continuum Dislocation Dynamics

    Directory of Open Access Journals (Sweden)

    Thomas Hochrainer

    2017-07-01

    Full Text Available Continuum dislocation dynamics (CDD is a single crystal strain gradient plasticity theory based exclusively on the evolution of the dislocation state. Recently, we derived a constitutive theory for the average dislocation velocity in CDD in a phase field-type description for an infinite domain. In the current work, so-called rational thermodynamics is employed to obtain thermodynamically consistent boundary conditions for the dislocation density variables of CDD. We find that rational thermodynamics reproduces the bulk constitutive equations as obtained from irreversible thermodynamics. The boundary conditions we find display strong parallels to the microscopic traction conditions derived by Gurtin and Needleman (M.E. Gurtin and A. Needleman, J. Mech. Phys. Solids 53 (2005 1–31 for strain gradient theories based on the Kröner–Nye tensor.

  13. Dislocation structure evolution and characterization in the compression deformed Mn-Cu alloy

    International Nuclear Information System (INIS)

    Zhong, Y.; Yin, F.; Sakaguchi, T.; Nagai, K.; Yang, K.

    2007-01-01

    Dislocation densities and dislocation structure arrangements in cold compressed polycrystalline commercial M2052 (Mn-20Cu-5Ni-2Fe) high damping alloy with various strains were determined in scanning mode by X-ray peak profile analysis and electron backscatter diffraction (EBSD). The results indicate that the Mn-Cu-Ni-Fe alloy has an evolution behavior quite similar to the dislocation structure in copper. The dislocation arrangement parameter shows a local minimum in the transition range between stages III and IV that can be related to the transformation of the dislocation arrangement in the cell walls from a polarized dipole wall (PDW) into a polarized tile wall (PTW) structure. This evolution is further confirmed by the results of local misorientation determined by EBSD. In addition, during deformation, the multiplication of dislocation densities in the MnCu alloy is significantly slower than that in copper, and the transition of the dislocation structure is strongly retarded in the MnCu alloy compared with copper. These results can be explained by the mechanism of elastic anisotropy on the dislocation dynamics, as the elastic anisotropy in the MnCu alloy is larger than that in copper, which can strongly retard the multiplication of the dislocation population and the transformation of the dislocation structure. These results are important for research into the plastic working behavior of Mn-Cu-Ni-Fe high damping alloy

  14. 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

  15. Vacancy clusters, dislocations and brown colouration in diamond

    OpenAIRE

    Bangert, U.; Barnes, R.; Gass, M. H.; Bleloch, A. L.; Godfrey, I. S.

    2009-01-01

    Following on from the idea that clusters of vacancies are the origin of the featureless absorption and brown colouration in natural diamond, dislocations are shown to exhibit sub-bandgap absorption also. The vacancy cluster idea has arisen from theoretical predictions of π-bonded chains reconstructing the cluster surfaces and has been confirmed by energy loss studies. In contrast, bandgap states at dislocations are observed in brown and colourless diamonds alike, giving rise to weak absorptio...

  16. Growth and dislocation studies of β-HMX.

    Science.gov (United States)

    Gallagher, Hugh G; Sherwood, John N; Vrcelj, Ranko M

    2014-01-01

    The defect structure of organic materials is important as it plays a major role in their crystal growth properties. It also can play a subcritical role in "hot-spot" detonation processes of energetics and one such energetic is cyclotetramethylene-tetranitramine, in the commonly used beta form (β-HMX). The as-grown crystals grown by evaporation from acetone show prismatic, tabular and columnar habits, all with {011}, {110}, (010) and (101) faces. Etching on (010) surfaces revealed three different types of etch pits, two of which could be identified with either pure screw or pure edge dislocations, the third is shown to be an artifact of the twinning process that this material undergoes. Examination of the {011} and {110} surfaces show only one type of etch pit on each surface; however their natural asymmetry precludes the easy identification of their Burgers vector or dislocation type. Etching of cleaved {011} surfaces demonstrates that the etch pits can be associated with line dislocations. All dislocations appear randomly on the crystal surfaces and do not form alignments characteristic of mechanical deformation by dislocation slip. Crystals of β-HMX grown from acetone show good morphological agreement with that predicted by modelling, with three distinct crystal habits observed depending upon the supersaturation of the growth solution. Prismatic habit was favoured at low supersaturation, while tabular and columnar crystals were predominant at higher super saturations. The twin plane in β-HMX was identified as a (101) reflection plane. The low plasticity of β-HMX is shown by the lack of etch pit alignments corresponding to mechanically induced dislocation arrays. On untwinned {010} faces, two types of dislocations exist, pure edge dislocations with b = [010] and pure screw dislocations with b = [010]. On twinned (010) faces, a third dislocation type exists and it is proposed that these pits are associated with pure screw dislocations with b = [010

  17. 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.

  18. 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

  19. 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.

  20. 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.

  1. 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.

  2. 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

  3. 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

  4. 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.

  5. 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

  6. 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.

  7. 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.

  8. Slip-band formation and dislocation kinetics in the stage I deformation of neutron-irradiated copper single crystals

    International Nuclear Information System (INIS)

    Kitajima, Sadakichi; Shinohara, Kazutoshi; Kutsuwada, Masanori

    1995-01-01

    The velocity of edge and screw dislocations moving in primary slip bands and the formation rate of primary slip bands were measured in stage I deformation of neutron-irradiated copper single crystals at different strain rates at room temperature using micro-cinematography and optical micrography. The average velocity of edge dislocations was larger at least by one order than that of screw ones, and that of screw dislocations did not depend so strongly on strain rate. The formation rate of primary slip bands was proportional to strain rate. From these results, it is concluded that (1) jogs produced on moving dislocations by cutting dislocation loops result in the difference in velocity between edge and screw dislocations and (2) the change in the density of mobile dislocations as well as velocity of dislocations is responsible for the change of plastic strain rate of a crystal. (author)

  9. 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.

  10. Nature of Dislocations in Silicon

    DEFF Research Database (Denmark)

    Hansen, Lars Bruno; Stokbro, Kurt; Lundqvist, Bengt

    1995-01-01

    Interaction between two partial 90 degrees edge dislocations is studied with atomic-scale simulations using the effective-medium tight-binding method. A large separation between the two dislocations (up to 30 Angstrom), comparable to experimental values, is achieved with a solution of the tight...

  11. Traumatic atlantooccipital dislocation. Case report.

    Science.gov (United States)

    Fruin, A H; Pirotte, T P

    1977-05-01

    A case of traumatic atlantooccipital dislocation is presented and the literature reviewed. This type of traumatic dislocation is probably produced by violent hyperextension of the upper cervical spine. Cranial nerve injuries and spinal cord injuries are common. Early fusion is recommended.

  12. Traumatic hip dislocations in children

    International Nuclear Information System (INIS)

    Minhas, M.S.

    2010-01-01

    Objectives: To evaluate clinical features, treatment and relationship to the time period between dislocation, reduction and early complications of traumatic dislocation of hip in children. Methods: Case series conducted at Jinnah Post Graduate Medical Centre Karachi from July 2005 to August 2009. Children with traumatic hip dislocation up to fifteen years of age who presented in last four years were included in this study. Their clinical information, etiology, associated injuries, duration, method of reduction and early complications are evaluated through emergency room proforma and indoor record. Follow up of patient was updated in outpatient department. Results: We had eight patients, six boys and two girls. Youngest 2.4 years and eldest was 12 years with mean age of 6.2 +- 3.8 years. All presented with posterior hip dislocation. Etiology was road traffic accident in two and history of fall in remaining six patients. Average duration of time between dislocation and reduction was 19 hours range 3-72 hours. Dislocated hips were reduced under General Anaesthesia in two patients and under sedation analgesia in six patients. No complications were noted in eight cases with mean 18.75 +- 13.23 months follows up. Conclusion: Traumatic hip dislocation in children is not rare. Slight trauma causes dislocation in younger age and immediate closed reduction and Immobilization reduces complications. (author

  13. 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.

  14. 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.

  15. 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.

  16. 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%

  17. 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.

  18. Infantile and congenital hip dislocation: Assessment by MR imaging

    International Nuclear Information System (INIS)

    Johnson, N.D.; Wood, B.P.; Jackman, K.V.

    1986-01-01

    Dislocations of the infant hip, particularly those that responded poorly to standard treatment, were imaged using a 1.5-T MR imaging unit. Excellent detail of the cartilaginous structures of the femoral head, acetabulum, labrum, pulvinar, and capsular abnormalities was achieved. The most detailed images were obtained using a 3-inch surface coil. The shape and orientation of the acetabulum and femoral head cannot otherwise be as well evaluated, nor can their relationship be as clearly established. Technical factors and considerations of imaging with a 1.5-T magnet, the anatomy of the normal and dislocated hip, and observed variations in acetabular shape and orientation are discussed. MR imaging reliably demonstrates dislocation, and the prolonged T2 of synovial fluid produced an ''arthrogram'' effect, which is useful in the treatment of complicated hip dislocation

  19. A dislocation-based crystal viscoplasticity model with application to micro-engineered plasma-facing materials

    International Nuclear Information System (INIS)

    Rivera, David; Huang, Yue; Po, Giacomo; Ghoniem, Nasr M.

    2017-01-01

    Materials developed with special surface architecture are shown here to be more resilient to the transient thermomechanical environments imposed by intermittent exposures to high heat flux thermal loading typical of long-pulse plasma transients. In an accompanying article, we present experimental results that show the relaxation of residual thermal stresses in micro-engineered W surfaces. A dislocation-based model is extended here within the framework of large deformation crystal plasticity. The model is applied to the deformation of single crystals, polycrystals, and micro-engineered surfaces composed of a uniform density of micro-pillars. The model is utilized to design tapered surface micro-pillar architecture, composed of a Re core and W coatings. Residual stresses generated by cyclic thermomechanical loading of these architectures show that the surface can be in a compressive stress state, following a short shakedown plasma exposure, thus mitigating surface fracture. - • Materials developed with special surface architecture are shown to be more resilient to the transient thermomechanical plasma transients. • A dislocation-based model is extended within the framework of large deformation crystal plasticity. • The model is applied to the deformation of single crystals, polycrystals, and micro-engineered surfaces. • The model is utilized to design tapered surface micro-pillar architecture, composed of a Re core and W coatings. • Residual stresses generated by cyclic thermomechanical loading show that the surface can be in a compressive stress state, thus mitigating surface fracture.

  20. Temporomandibular joint dislocation in Nairobi.

    Science.gov (United States)

    Sang, L K; Mulupi, E; Akama, M K; Muriithi, J M; Macigo, F G; Chindia, M L

    2010-01-01

    Despite the diverse conservative and surgical modalities for the management of temporomandibular joint (TMJ) dislocation and the controversy that surrounds them, very little has been done within the East-African setup in terms of highlighting and provoking greater interest in the epidemiology and management of TMJ dislocation. To audit the pattern of occurrence, demographics, aetiology and enumerate the treatment modalities of TMJ dislocation at the oral and maxillofacial surgery division (OMFS) of the University of Nairobi Dental Hospital. Descriptive cross-sectional study. University of Nairobi Dental Hospital (UNDH) from January 1995 to July 2005. Twenty nine patients had been diagnosed and managed for TMJ dislocation. Twenty (69%) were females and nine (31%) were males. Their ages ranged from 10-95 years with a mean of 42 years. The cases managed were primarily chronic in nature. The most common form being anterior TMJ dislocation, accounting for twenty-five (86.2%) cases. Trauma was implicated as an aetiology in only five (17%) of the cases while the remaining majority of twenty four (83%) cases were spontaneous. Amongst the causes of spontaneous TMJ dislocation, yawning was the most common accounting for fourteen cases (48.3%). Dislocations caused by trauma were found to be 12.6 times more likely to be associated with other injuries than spontaneous dislocations. Anterior TMJ dislocations were found to be 1.3 times more likely to be associated with absence of molars than posterior TMJ dislocations. Anatomical aberrations, as predisposing factors, were not a significant finding in this research. Eight (28%) of the cases were managed conservatively. Twenty one (72%) of the cases were managed surgically. The eminectomy was the most common technique with a 75% success rate. The highest incidence of TMJ dislocation occurs in the 3rd-5th decade with a female preponderance with bilateral anterior TMJ dislocation being the most common. Most of the cases were managed

  1. Dislocation structure evolution and plastic yield stage of polycrystalline iron-nickel alloys

    International Nuclear Information System (INIS)

    Koneva, N.A.; Lychagin, D.V.; Zhukovskij, S.P.; Kozlov, Eh.V.

    1985-01-01

    The dislocation structure of the polycrystalline iron-nickel alloy with fcc lattice after different deformation stages has been studied by the method of transluent diffraction electron microscopy. Diagrams for structural states have been constructed on the basis of investigations carried out. The relation between stages of yield curves and the type of forming dislocation substructure is detected. Every stage of the yield curve is establish to be connected with appearance and development of the certain type of the dislocation substructure. Behaviour of scalar and excessive dislocation density on different stages of deformation has been studied

  2. Epidemiology of Elbow Dislocations in High School Athletes.

    Science.gov (United States)

    Dizdarevic, Ismar; Low, Sara; Currie, Dustin W; Comstock, R Dawn; Hammoud, Sommer; Atanda, Alfred

    2016-01-01

    The elbow is the second most commonly dislocated major joint in the general population. Previous studies that focused on emergency department populations indicate that such injuries occur most frequently among adolescent athletes. To describe the epidemiological rates and patterns of sports-related elbow dislocations in high school athletes. Descriptive epidemiology study. Sports-related injury data for the 2005-2006 through 2013-2014 academic years from a national convenience sample of high schools participating in the National High School Sports-Related Injury Surveillance Study (High School Reporting Information Online [RIO]) were analyzed. Certified athletic trainers participating in High School RIO reported 115 of 1246 (9.2%) elbow injuries as elbow dislocations. A total of 30,415,179 athlete exposures (AEs) were reported during the study period, resulting in a dislocation rate of 0.38 per 100,000 AEs. The majority of the dislocations resulted from boys' wrestling (46.1%) and football (37.4%). Elbow dislocation rates were higher in competition than in practice. Also, 91.3% of dislocations occurred in boys' sports. Among both boys (60.4%) and girls (88.9%), the majority of injuries occurred during varsity sports activities. Contact with another person was the most common injury mechanism (46.9%), followed by contact with the playing surface (46.0%). Dislocations more commonly resulted in removal from play for more than 3 weeks (23.4% vs 6.9%, respectively) or medical disqualification (36.9% vs 7.0%, respectively) compared with other elbow injuries. Dislocations were also more likely to result in surgical treatment than other elbow injuries (13.6% vs 4.7%, respectively). In high school athletes, elbow dislocations result in longer removal from play and are more likely to require surgical treatment than nondislocation-associated elbow injuries. Rates and patterns of elbow dislocations vary by sport. In high-risk sports, focused sport-specific prevention

  3. 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.

  4. 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.

  5. 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

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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...

  11. 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

  12. 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)

  13. 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.

  14. 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.

  15. Kinetics of solute segregation to partial dislocations in Cu-5 at. % Mn

    International Nuclear Information System (INIS)

    Donoso, E.; Varschavsky, A.

    1999-01-01

    A model is proposed to describe the kinetics of solute segregation to partial dislocations in solid solutions of cold-rolled alloys. The case for half-edge and half-screw dislocations is considered. The model gives account of the kinetics behaviour observed in a deformed Cu-5 at. % Mn alloy where two unknown processes were assessed during calorimetric isothermal experiments. The faster processes corresponds to segregation to screw dissociated dislocations while the slower one corresponds to segregation to edge dissociated dislocation. Effective activation energies, larger for edge dislocations, are close to that for pipe diffusion along the partials corrected by pinner binding energy terms. It is also predicted that segregation occurs faster as the dislocation density is increased. (Author) 35 refs

  16. In situ transmission electron microscopy observation of dislocation motion in 9Cr steel at elevated temperatures: influence of shear stress on dislocation behavior.

    Science.gov (United States)

    Yamada, Susumu; Sakai, Takayuki

    2014-12-01

    To elucidate high-temperature plastic deformation (creep) mechanism in materials, it is essential to observe dislocation motion under tensile loading. There are many reports on in situ transmission electron microscopy (TEM) observations in the literature; however, the relationship between the dislocation motion and shear stress in 9Cr steel is still not clear. In this study, in order to evaluate this relationship quantitatively, in situ TEM observations were carried out in conjunction with finite element method (FEM) analysis. A tensile test sample was strained at an elevated temperature (903 K) inside a transmission electron microscope, and the stress distribution in the strained sample was analyzed by FEM. The dislocation behavior was clearly found to depend on the shear stress. At a shear stress of 66 MPa, both the dislocation velocity and mobile dislocation density were low. However, a high shear stress level of 95 MPa caused a noticeable increase in the dislocation velocity and mobile dislocation density. Furthermore, in this article, we discuss the dependence of the dislocation behavior on stress. The results presented here also indicate that the relationship between the microstructure and the strength of materials can be revealed by the methods used in this work. © The Author 2014. Published by Oxford University Press on behalf of The Japanese Society of Microscopy. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

  17. 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.

  18. 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.

  19. 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.

  20. 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...

  1. Asymptotic analysis of a pile-up of regular edge dislocation walls

    KAUST Repository

    Hall, Cameron L.

    2011-12-01

    The idealised problem of a pile-up of regular dislocation walls (that is, of planes each containing an infinite number of parallel, identical and equally spaced dislocations) was presented by Roy et al. [A. Roy, R.H.J. Peerlings, M.G.D. Geers, Y. Kasyanyuk, Materials Science and Engineering A 486 (2008) 653-661] as a prototype for understanding the importance of discrete dislocation interactions in dislocation-based plasticity models. They noted that analytic solutions for the dislocation wall density are available for a pile-up of regular screw dislocation walls, but that numerical methods seem to be necessary for investigating regular edge dislocation walls. In this paper, we use the techniques of discrete-to-continuum asymptotic analysis to obtain a detailed description of a pile-up of regular edge dislocation walls. To leading order, we find that the dislocation wall density is governed by a simple differential equation and that boundary layers are present at both ends of the pile-up. © 2011 Elsevier B.V.

  2. Knee Dislocations in Sports Injuries

    Science.gov (United States)

    Pardiwala, Dinshaw N; Rao, Nandan N; Anand, Karthik; Raut, Alhad

    2017-01-01

    Knee dislocations are devastating when they occur on the athletic field or secondary to motor sports. The complexity of presentation and spectrum of treatment options makes these injuries unique and extremely challenging to even the most experienced knee surgeons. An astute appreciation of the treatment algorithm is essential to plan individualized management since no two complex knee dislocations are ever the same. Moreover, attention to detail and finesse of surgical technique are required to obtain a good functional result and ensure return to play. Over the past 10 years, our service has treated 43 competitive sportsmen with knee dislocations, and this experience forms the basis for this narrative review. PMID:28966379

  3. Traumatic atlantooccipital dislocation with survival.

    Science.gov (United States)

    Woodring, J H; Selke, A C; Duff, D E

    1981-07-01

    Traumatic atlantooccipital dislocation is generally considered incompatible with life. However, there have been isolated survivals from this injury, and a few patients initially have minimal neurologic deficits disproportionate to the gravity of their injury, a feature that has not been adequately stressed. The potentially catastrophic results of delayed therapy make early radiographic detection imperative. Marked retropharyngeal soft-tissue swelling, an abnormal basion-odontoid alignment, and posterior displacement of the atlas are diagnostic of anterior atlantooccipital dislocation. In the more uncommon posterior atlantooccipital dislocation an abnormal basion-odontoid alignment associated with marked soft-tissue swelling should suggest the correct diagnosis. Conventional tomography can be confirmatory.

  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. Green’s function molecular dynamics meets discrete dislocation plasticity

    Science.gov (United States)

    Venugopalan, Syam P.; Müser, Martin H.; Nicola, Lucia

    2017-09-01

    Metals deform plastically at the asperity level when brought in contact with a counter body even when the nominal contact pressure is small. Modeling the plasticity of solids with rough surfaces is challenging due to the multi-scale nature of surface roughness and the length-scale dependence of plasticity. While discrete-dislocation plasticity (DDP) simulations capture size-dependent plasticity by keeping track of the motion of individual dislocations, only simple two-dimensional surface geometries have so far been studied with DDP. The main computational bottleneck in contact problems modeled by DDP is the calculation of the dislocation image fields. We address this issue by combining two-dimensional DDP with Green’s function molecular dynamics. The resulting method allows for an efficient boundary-value-method based treatment of elasticity in the presence of dislocations. We demonstrate that our method captures plasticity quantitatively from single to many dislocations and that it scales more favorably with system size than conventional methods. We also derive the relevant Green’s functions for elastic slabs of finite width allowing arbitrary boundary conditions on top and bottom surface to be simulated.

  8. 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.

  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. Epitaxial strain relaxation by provoking edge dislocation dipoles

    Science.gov (United States)

    Soufi, A.; El-Hami, K.

    2018-02-01

    Thin solid films have been used in various devices and engineering systems such as rapid development of highly integrated electronic circuits, the use of surface coatings to protect structural materials in high temperature environments, and thin films are integral parts of many micro-electro-mechanical systems designed to serve as sensors, actuators. Among techniques of ultra-thin films deposition, the heteroepitaxial method becomes the most useful at nanoscale level to obtain performed materials in various applications areas. On the other hand, stresses that appeared during the elaboration of thin films could rise deformations and fractures in materials. The key solution to solve this problem at the nanoscale level is the nucleation of interface dislocations from free surfaces. By provoking edge dislocation dipoles we obtained a strain relaxation in thin films. Moreover, the dynamic of nucleation in edge dislocations from free lateral surfaces was also studied.

  11. 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.

  12. Neglected locked vertical patellar dislocation

    Directory of Open Access Journals (Sweden)

    Rakesh Kumar Gupta

    2012-01-01

    Full Text Available Patellar dislocations occurring about the vertical and horizontal axis are rare and irreducible. The neglected patellar dislocation is still rarer. We describe the clinical presentation and management of a case of neglected vertical patellar dislocation in a 6 year-old boy who sustained an external rotational strain with a laterally directed force to his knee. Initially the diagnosis was missed and 2 months later open reduction was done. The increased tension generated by the rotation of the lateral extensor retinaculum kept the patella locked in the lateral gutter even with the knee in full extension. Traumatic patellar dislocation with rotation around a vertical axis has been described earlier, but no such neglected case has been reported to the best of our knowledge.

  13. X-ray diffraction peak profiles from heteroepitaxial structures with misfit dislocations

    International Nuclear Information System (INIS)

    Kaganer, V. M.; Opitz, R.; Schmidbauer, M.; Kohler, R.; Jeniche, B.

    1997-01-01

    X-ray diffraction peak profiles of relaxed heteroepitaxial layers with randomly distributed misfit dislocations are simulated and compared with the experimental data for two systems, LPE-grown SiGe / Si and MBE-grown AlSb / GaAs heterostructures. Different types of correlations in the spatial distribution of misfit dislocations are considered. For relatively small dislocation densities in the SiGe / Si system, the observed peaks are broader than the calculated ones for uncorrelated distributions of 60 dislocations. This broadening is explained as a result of a non-uniform tilt of the layer due to variations in the densities of dislocations with different Burgers vectors. In the AlSb / GaAs system possessing a high density of misfit dislocations, the peak of the relaxed AlSb buffer layer is found to be essentially narrower than expected from the model of uncorrelated dislocations. This effect can be explained by the short-range spatial correlations in the positions of the dislocations

  14. 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.

  15. Arthroscopic treatment of acromioclavicular dislocation

    OpenAIRE

    Mihai T. Gavrilă; Ștefan Cristea

    2017-01-01

    A thorough understanding of biomechanical function of both acromioclavicular (AC) and coracoclavicular (CC) ligaments, stimulated surgeons to repair high-grade AC dislocation using arthroscopic technique. This technique necessitates a clear understanding of shoulder anatomy, especially of the structures in proximity to the clavicle and coracoid process and experiences in arthroscopic surgery. The follow case describes an arthroscopic technique used to treat AC dislocation in young man 30 year...

  16. Dislocation and Structural Studies at Metal-Metallic Glass Interface at Low Temperature

    Science.gov (United States)

    Gupta, Pradeep; Yedla, Natraj

    2017-12-01

    In this paper, molecular dynamics (MD) simulation deformation studies on the Al (metal)-Cu50Zr50 (metallic glass) model interface is carried out based on cohesive zone model. The interface is subjected to mode-I loading at a strain rate of 109 s-1 and temperature of 100 K. The dislocations reactions and evolution of dislocation densities during the deformation have been investigated. Atomic interactions between Al, Cu and Zr atoms are modeled using EAM (embedded atom method) potential, and a timestep of 0.002 ps is used for performing the MD simulations. A circular crack and rectangular notch are introduced at the interface to investigate the effect on the deformation behavior and fracture. Further, scale size effect is also investigated. The structural changes and evolution of dislocation density are also examined. It is found that the dominant deformation mechanism is by Shockley partial dislocation nucleation. Amorphization is observed in the Al regions close to the interface and occurs at a lower strain in the presence of a crack. The total dislocation density is found to be maximum after the first yield in both the perfect and defect interface models and is highest in the case of perfect interface with a density of 6.31 × 1017 m-2. In the perfect and circular crack defect interface models, it is observed that the fraction of Shockley partial dislocation density decreases, whereas that of strain rod dislocations increases with increase in strain.

  17. HRTEM studies of dislocations in cubic BN

    International Nuclear Information System (INIS)

    Nistor, L.C.; Tendeloo, G. van; Dinca, G.

    2004-01-01

    The atomic structure of dislocations in cubic boron nitride has been investigated by high resolution transmission electron microscopy. Most of the perfect dislocations, screw and 60 edge, are dissociated. A 60 dislocation which was undissociated has been analysed. Computer simulation is performed in an attempt to characterise the core structure. Twinning dislocations and dislocations resulting from the intersection of stacking faults are also revealed. (copyright 2004 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  18. HRTEM studies of dislocations in cubic BN

    Energy Technology Data Exchange (ETDEWEB)

    Nistor, L.C. [National Institute for Materials Physics, P.O. Box MG-7 Magurele, 077125 Bucharest (Romania); Tendeloo, G. van [University of Antwerp, EMAT, Groenenborgerlaan 171, 2020 Antwerp (Belgium); Dinca, G. [Dacia Synthetic Diamond Factory, Timisoara av. 5, P.O. Box 58-52, 077350 Bucharest (Romania)

    2004-09-01

    The atomic structure of dislocations in cubic boron nitride has been investigated by high resolution transmission electron microscopy. Most of the perfect dislocations, screw and 60 edge, are dissociated. A 60 dislocation which was undissociated has been analysed. Computer simulation is performed in an attempt to characterise the core structure. Twinning dislocations and dislocations resulting from the intersection of stacking faults are also revealed. (copyright 2004 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  19. Trans-triquetral Perilunate fracture dislocation

    OpenAIRE

    John-Henry Rhind; Abhinav Gulihar; Andrew Smith

    2018-01-01

    Perilunate dislocations and perilunate fracture dislocations are rare and serious injuries. Perilunate dislocations represent less than 10% of all carpal injuries of which 61% represent transcaphoid fractures. Because of their rarity, up to 25% of perilunate dislocations are initially missed on first assessment. We present the case of a 66-year-old-gentleman who sustained an isolated trans-triquetral perilunate fracture dislocation while walking his dog. This was diagnosed in the emergency de...

  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. 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.

  4. 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.

  5. 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

  6. 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.

  7. 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.

  8. Perilunar carpal dislocations treatment outcome.

    Science.gov (United States)

    Gagała, Jacek; Tarczyńska, Marta; Kosior, Piotr

    2006-06-30

    Background. The aim of the study was to analyze late outcomes of perilunar carpal dislocations, depending on the type of the injury, time of the diagnosis and the treatment methods. Material and methods. The material is constituted by 37 patients treated in our department between 1981-2004 because of perilunar dislocation. In group were 2 women and 35 men, aged 19-56 (mean 31 years). All patients were asked for control visit. DASH and Mayo score were used to evaluate the outcome. Range of wrist motion, its stability, grip strength and X-ray pictures were analyzed. Results. Better follow-up results were observed in persons with early diagnosed dislocations of the wrist. The best outcomes were observed in group with perilunar early diagnosed dislocations, which were treated by open reduction. Posttraumatic wrist instability often was diagnosed in patients with dislocation of lunar bone and late-diagnosed transscaphoid perilunar carpal dislocations. Conclusions. The data we obtained show, that the consequences of late-diagnosed and late-treated injuries of the wrist are instability, pain, decrease in range of motion and hand skills.

  9. Characterizing short-range vs. long-range spatial correlations in dislocation distributions

    Energy Technology Data Exchange (ETDEWEB)

    Chevy, Juliette, E-mail: juliette.chevy@gmail.com [Laboratoire de Glaciologie et Geophysique de l' Environnement-CNRS, 54 rue Moliere, 38402 St. Martin d' Heres (France)] [Laboratoire Science et Ingenierie des Materiaux et Procedes, Grenoble INP-CNRS-UJF, BP 75, 38402 St. Martin d' Heres Cedex (France); Fressengeas, Claude; Lebyodkin, Mikhail; Taupin, Vincent [Laboratoire de Physique et Mecanique des Materiaux, Universite Paul Verlaine-Metz/CNRS, Ile du Saulcy, 57045 Metz Cedex (France); Bastie, Pierre [Laboratoire de Spectrometrie Physique, BP 87, 38402 St. Martin d' Heres Cedex (France)] [Institut Laue Langevin, BP 156, 38042 Grenoble Cedex 9 (France); Duval, Paul [Laboratoire de Glaciologie et Geophysique de l' Environnement-CNRS, 54 rue Moliere, 38402 St. Martin d' Heres (France)

    2010-03-15

    Hard X-ray diffraction experiments have provided evidence of a strongly heterogeneous distribution of dislocation densities along the axis of cylindrical ice single crystals oriented for basal slip in torsion creep. The dislocation arrangements showed a complex scale-invariant character, which was analyzed by means of statistical and multifractal techniques. A trend to decreasing autocorrelation of the dislocation distribution was observed as deformation proceeds. At low strain levels, long-range spatial correlations control the distribution, but short-range correlations in relation with cross-slip progressively prevail when strain increases. This trend was reproduced by a model based on field dislocation dynamics, a theory accounting for both long-range elastic interactions and short-range interactions through transport of dislocation densities.

  10. Characterizing short-range vs. long-range spatial correlations in dislocation distributions

    International Nuclear Information System (INIS)

    Chevy, Juliette; Fressengeas, Claude; Lebyodkin, Mikhail; Taupin, Vincent; Bastie, Pierre; Duval, Paul

    2010-01-01

    Hard X-ray diffraction experiments have provided evidence of a strongly heterogeneous distribution of dislocation densities along the axis of cylindrical ice single crystals oriented for basal slip in torsion creep. The dislocation arrangements showed a complex scale-invariant character, which was analyzed by means of statistical and multifractal techniques. A trend to decreasing autocorrelation of the dislocation distribution was observed as deformation proceeds. At low strain levels, long-range spatial correlations control the distribution, but short-range correlations in relation with cross-slip progressively prevail when strain increases. This trend was reproduced by a model based on field dislocation dynamics, a theory accounting for both long-range elastic interactions and short-range interactions through transport of dislocation densities.

  11. Dislocation characteristics of martensitic steel studied by in-situ neutron diffraction experiment

    International Nuclear Information System (INIS)

    Kawasaki, Takuro; Harjo, Stefanus; Gong, Wu; Aizawa, Kazuya; Iwahashi, Takaaki; Shi Zengmin; Li Jian; Tomota, Yo; Ungár, Tamás

    2015-01-01

    The dislocation characteristics of a martensitic steel during tensile deformation were investigated by in-situ neutron diffraction experiment using the Engineering Material Diffractometer TAKUMI at BL19 of MLF, J-PARC and the Convolutional Multiple Whole Profile fitting method. The tensile deformation was performed at different plastic strains. The dislocation densities and the dislocation arrangement parameters were successfully obtained from diffraction patterns measured in the transversal direction of deformation after unloading with the macroscopic plastic strains of 0.049, 0.098, 0.55, 1.1, 1.6, 2.2, 2.7, 3.3, and 3.9%. According to the strain increase, significant increase of the correlation between the dislocations was observed though the increasing of the dislocation density was not very much. (author)

  12. 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

  13. Impact of screw and edge dislocations on the thermal conductivity of individual nanowires and bulk GaN: a molecular dynamics study.

    Science.gov (United States)

    Termentzidis, Konstantinos; Isaiev, Mykola; Salnikova, Anastasiia; Belabbas, Imad; Lacroix, David; Kioseoglou, Joseph

    2018-02-14

    We report the thermal transport properties of wurtzite GaN in the presence of dislocations using molecular dynamics simulations. A variety of isolated dislocations in a nanowire configuration are analyzed and found to considerably reduce the thermal conductivity while impacting its temperature dependence in a different manner. Isolated screw dislocations reduce the thermal conductivity by a factor of two, while the influence of edge dislocations is less pronounced. The relative reduction of thermal conductivity is correlated with the strain energy of each of the five studied types of dislocations and the nature of the bonds around the dislocation core. The temperature dependence of the thermal conductivity follows a physical law described by a T -1 variation in combination with an exponent factor that depends on the material's nature, type and the structural characteristics of the dislocation core. Furthermore, the impact of the dislocation density on the thermal conductivity of bulk GaN is examined. The variation and absolute values of the total thermal conductivity as a function of the dislocation density are similar for defected systems with both screw and edge dislocations. Nevertheless, we reveal that the thermal conductivity tensors along the parallel and perpendicular directions to the dislocation lines are different. The discrepancy of the anisotropy of the thermal conductivity grows with increasing density of dislocations and it is more pronounced for the systems with edge dislocations. Besides the fundamental insights of the presented results, these could also be used for the identification of the type of dislocations when one experimentally obtains the evolution of thermal conductivity with temperature since each type of dislocation has a different signature, or one could extract the density of dislocations with a simple measurement of thermal anisotropy.

  14. 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.

  15. 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.

  16. 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

  17. 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.

  18. 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

  19. 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.

  20. 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.

  1. 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.

  2. 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

  3. 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.

  4. In-situ observation of dislocation and analysis of residual stresses by FEM/DDM modeling in water cavitation peening of pure titanium

    Science.gov (United States)

    Y Ju, D.; Han, B.

    2015-04-01

    In this paper, in order to approach this problem, specimens of pure titanium were treated with WCP, and the subsequent changes in microstructure, residual stress, and surface morphologies were investigated as a function of WCP duration. The influence of water cavitation peening (WCP) treatment on the microstructure of pure titanium was investigated. A novel combined finite element and dislocation density method (FEM/DDM), proposed for predicting macro and micro residual stresses induced on the material subsurface treated with water cavitation peening, is also presented. A bilinear elastic-plastic finite element method was conducted to predict macro-residual stresses and a dislocation density method was conducted to predict micro-residual stresses. These approaches made possible the prediction of the magnitude and depth of residual stress fields in pure titanium. The effect of applied impact pressures on the residual stresses was also presented. The results of the FEM/DDM modeling were in good agreement with those of the experimental measurements.

  5. 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.

  6. 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.

  7. 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.

  8. Interferometric SAR and land deformation. Analysis using the dislocation model; Interferometric SAR to chikaku hendo. Dislocation model wo mochiita kaiseki

    Energy Technology Data Exchange (ETDEWEB)

    Matsushima, J.; Otaki, T.; Tanaka, A.; Miyazaki, Y. [Geological Survey of Japan, Tsukuba (Japan)

    1996-05-01

    The diastrophism by the earthquake-induced dislocation is investigated by interferometry (INSAR) which represents the diastrophism by the interference fringes of equiphase difference lines. A joint research group at Geographical Survey Institute and National Space Development Agency showed the diastrophism in the vicinity of the ground surfaces before and after the Hyogoken Nanbu Earthquake by the INSAR interference images in 1995. This paper discusses the effects of observation in the vision line direction from the satellite and dislocation parameters on the interference images. The dislocation model uses a slanted rectangular model in a semi-infinite medium, to calculate static displacements and strain distributions at the ground surface, when dislocation changes. It is found that the INSAR interference images, detecting displacements in the vision line direction from the satellite, significantly change as the vision line direction changes, and that the actual displacement cannot be given by the images alone. This paper also shows sensitivity of the interference images to the dislocation parameters. 3 refs., 9 figs., 1 tab.

  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. Irreducible Galeazzi Fracture-Dislocations.

    Science.gov (United States)

    Yohe, Nicholas J; De Tolla, Jadie; Kaye, Marc B; Edelstein, David M; Choueka, Jack

    2017-11-01

    Fractures of the radial shaft with disruption of the distal radial ulnar joint (DRUJ) or Galeazzi fractures are treated with reduction of the radius followed by stability assessment of the DRUJ. In rare instances, the reduction of the DRUJ is blocked by interposed structures requiring open reduction of this joint. The purpose of this study is to review all cases of irreducible Galeazzi fracture-dislocations reported in the literature to offer guidelines in the diagnosis and management of this rare injury. A search of the MEDLINE database, OVID database, and PubMed database was employed using the terms "Galeazzi" and "fracture." Of the 124 articles the search produced, a total of 12 articles and 17 cases of irreducible Galeazzi fracture-dislocations were found. The age range was 16 to 64 years (mean = 25 years). A high-energy mechanism of injury was the root cause in all cases. More than half of the irreducible DRUJ dislocations were not identified intraoperatively. In a dorsally dislocated DRUJ, a block to reduction in most cases (92.3%) was secondary to entrapment of one or more extensor tendons including the extensor carpi ulnaris, extensor digiti minimi, and extensor digitorum communis, with the remaining cases blocked by fracture fragments. Irreducible volar dislocations due to entrapment of the ulnar head occurred in 17.6% of cases with no tendon entrapment noted. In the presence of a Galeazzi fracture, a reduced/stable DRUJ needs to be critically assessed as more than half of irreducible DRUJs in a Galeazzi fracture-dislocation were missed either pre- or intraoperatively.

  11. Anterior shoulder dislocations in sports.

    Science.gov (United States)

    Aronen, J G

    1986-01-01

    Anterior shoulder dislocations, primary and recurrent, are among the most disabling injuries to the shoulder that can plague the athlete. The diagnosis is easily made by the following: the physical appearance of the shoulder; loss of capability by the athlete to internally and externally rotate the shoulder with the elbow at his side; by evaluating the mechanism of injury; and x-rays. Anterior shoulder dislocations should be reduced as soon as possible after diagnosis, to minimise the stretching effect on the neurovascular structures while the humeral head is dislocated. The reduction is not done to allow the athlete to return immediately to sport. Use of a simple traction method in the first 10 to 15 minutes following the injury will result in a successful reduction in the vast majority of dislocations. Reduction of the humeral head can be confirmed by the athlete regaining the capability to internally and externally rotate his shoulder with his elbow at his side. Following reduction, the athlete should begin a treatment regimen which includes a restrengthening programme emphasising the muscles of internal rotation and adduction plus rigid restrictions of activities until the goals of the rehabilitation programme are satisfied. The author's experience with this treatment regimen with athletes at the United States Naval Academy, has shown a decrease of the recurrence rate of primary anterior shoulder dislocations to 25% versus the 80% recurrence rate we have become familiar with from studies done which did not stress specific rehabilitation programmes. The athlete should also be instructed in a self-performed traction method for reduction should a redislocation occur, to minimise the stretching effect on the neurovascular structures and allow relief from discomfort. Surgery for primary and recurrent anterior dislocations should only be considered when the athlete fails to achieve the desired goals after participating in a specific, progressive, adequate

  12. Defect-induced incompatability of elastic strains: dislocations within the Landau theory of martensitic phase transformations

    Energy Technology Data Exchange (ETDEWEB)

    Groger, Roman1 [Los Alamos National Laboratory; Lockman, Turab [Los Alamos National Laboratory; Saxena, Avadh [Los Alamos National Laboratory

    2008-01-01

    In dislocation-free martensites the components of the elastic strain tensor are constrained by the Saint-Venant compatibility condition which guarantees continuity of the body during external loading. However, in dislocated materials the plastic part of the distortion tensor introduces a displacement mismatch that is removed by elastic relaxation. The elastic strains are then no longer compatible in the sense of the Saint-Venant law and the ensuing incompatibility tensor is shown to be proportional to the gradients of the Nye dislocation density tensor. We demonstrate that the presence of this incompatibility gives rise to an additional long-range contribution in the inhomogeneous part of the Landau energy functional and to the corresponding stress fields. Competition among the local and long-range interactions results in frustration in the evolving order parameter (elastic) texture. We show how the Peach-Koehler forces and stress fields for any distribution of dislocations in arbitrarily anisotropic media can be calculated and employed in a Fokker-Planck dynamics for the dislocation density. This approach represents a self-consistent scheme that yields the evolutions of both the order parameter field and the continuous dislocation density. We illustrate our method by studying the effects of dislocations on microstructure, particularly twinned domain walls, in an Fe-Pd alloy undergoing a martensitic transformation.

  13. Irreducible Traumatic Posterior Shoulder Dislocation

    Directory of Open Access Journals (Sweden)

    Blake Collier

    2017-01-01

    Full Text Available History of present illness: A 22-year-old male presented to the Emergency Department complaining of right shoulder pain after a motocross accident. He was traveling at approximately 10 mph around a turn when he lost control and was thrown over the handlebars, landing directly on his right shoulder. On arrival, he was holding his arm in adduction and internal rotation. An area of swelling was noted over his anterior shoulder. He was unable to abduct his shoulder. No humeral gapping was noted. He had normal neuro-vascular status distal to the injury. Significant findings: Radiographs demonstrated posterior displacement of the humeral head on the “Y” view (see white arrow and widening of the glenohumeral joint space on anterior-posterior view (see red arrow. The findings were consistent with posterior dislocation and a Hill-Sachs type deformity. Sedation was performed and reduction was attempted using external rotation, traction counter-traction. An immediate “pop” was felt during the procedure. Post-procedure radiographs revealed a persistent posterior subluxation with interlocking at posterior glenoid. CT revealed posterior dislocation with acute depressed impaction deformity medial to the biceps groove with the humeral head perched on the posterior glenoid, interlocked at reverse Hill-Sachs deformity (see blue arrow. Discussion: Posterior shoulder dislocations are rare and represent only 2% of all shoulder dislocations. Posterior shoulder dislocations are missed on initial diagnosis in more than 60% of cases.1 Posterior shoulder dislocations result from axial loading of the adducted and internally rotated shoulder, violent muscle contractions (resulting from seizures or electrocution, a direct posterior force applied to the anterior shoulder.1 Physical findings include decreased anterior prominence of the humeral head, increased palpable posterior prominence of the humeral head below the acromion, increased palpable prominence of the

  14. A Monte Carlo adapted finite element method for dislocation ...

    Indian Academy of Sciences (India)

    Dislocation modelling of an earthquake fault is of great importance due to the fact that ground surface response may be predicted by the model. However, geological features of a fault cannot be measured exactly, and therefore these features and data involve uncertainties. This paper presents a Monte Carlo based random ...

  15. A Monte Carlo adapted finite element method for dislocation ...

    Indian Academy of Sciences (India)

    P Zakian

    2017-10-10

    Oct 10, 2017 ... Dislocation modelling of an earthquake fault is of great importance due to the fact that ground surface response may be predicted by the model. However, geological features of a fault cannot be measured exactly, and therefore these features and data involve uncertainties. This paper presents a Monte ...

  16. 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.

  17. The movement of screw dislocations in tungsten

    Energy Technology Data Exchange (ETDEWEB)

    Tian Xiaogeng; Woo Chungho

    2004-03-25

    Using Acland potential for tungsten, the movement of 1/2a<1 1 1> screw dislocation under shear stress was investigated by molecular dynamics simulation. Equilibrated core structure was obtained by relaxation of screw dislocation with proper boundary conditions. We found that the equilibrium dislocation core has three-fold symmetry and spread out in three <1 1 2> direction on {l_brace}1 1 0{r_brace} planes. The screw dislocation core could not keep the original shape when the shear stress applied. The dislocation could not move until the shear stress became large enough. The dislocation moved in zigzag when the shear stress neared the Peierls stress. When the shear stress became larger, the dislocation moved in zigzag at the beginning and than moved almost in straight line in [2-bar11] direction. The large shear stress applied, the long distance moved before the dislocation stilled in z-direction and the large velocity in y-direction.

  18. Vacancy clusters, dislocations and brown colouration in diamond.

    Science.gov (United States)

    Bangert, U; Barnes, R; Gass, M H; Bleloch, A L; Godfrey, I S

    2009-09-09

    Following on from the idea that clusters of vacancies are the origin of the featureless absorption and brown colouration in natural diamond, dislocations are shown to exhibit sub-bandgap absorption also. The vacancy cluster idea has arisen from theoretical predictions of π-bonded chains reconstructing the cluster surfaces and has been confirmed by energy loss studies. In contrast, bandgap states at dislocations are observed in brown and colourless diamonds alike, giving rise to weak absorption, which resembles that theoretically predicted from shuffle dislocation segments. This, however, would not account for the degrees of brownness in the diamonds, but it suggests that if such shuffle segments exist, vacancies must have been present and moved to dislocations to create these configurations in the first place. The question arises, what happens to the vast number of vacancy clusters upon high pressure high temperature (HPHT) annealing, which renders the diamonds colourless. Our observations on natural brown diamonds after HPHT treatment suggest that vacancy clusters, trapped in the strain fields of dislocations, grow in size accompanied by a decrease in their numbers; this leads to much reduced optical absorption.

  19. Dislocation Characteristics in Lath Martensitic Steel by Neutron Diffraction

    International Nuclear Information System (INIS)

    Harjo, S; Kawasaki, T; Gong, W; Aizawa, K

    2016-01-01

    In situ neutron diffraction during tensile deformation of an as-quenched lath martensitic 22SiMn2TiB steel, was performed using a high resolution and high intensity time- of-flight neutron diffractometer. The characterizations of dislocations were analyzed using the classical Williamson-Hall (cWH) and modified Williamson-Hall (mWH) plots on the breadth method, and the convolutional multiple whole profile (CMWP) fitting method. As results, the dislocation density as high as 10 15 m -2 in the as-quenched martensitic steel was determined. The dislocation density was found to decrease qualitatively with plastic deformation by the cWH and mWH plots, but hardly to change by the CMWP method. The scanning transmission electron microscopy observation supported the results of the latter method. In the CMWP method, the parameter M that represents the arrangement of dislocations was found to decrease rapidly where a very high work hardening was observed. (paper)

  20. Atomistic simulations of dislocation processes in copper

    DEFF Research Database (Denmark)

    Vegge, T.; Jacobsen, K.W.

    2002-01-01

    We discuss atomistic simulations of dislocation processes in copper based on effective medium theory interatomic potentials. Results on screw dislocation structures and processes are reviewed with particular focus on point defect mobilities and processes involving cross slip. For example, the sta......We discuss atomistic simulations of dislocation processes in copper based on effective medium theory interatomic potentials. Results on screw dislocation structures and processes are reviewed with particular focus on point defect mobilities and processes involving cross slip. For example...

  1. Theoretical study of hydrogen stability and aggregation in dislocation cores in silicon

    Science.gov (United States)

    Matsubara, Masahiko; Godet, Julien; Pizzagalli, Laurent

    2010-07-01

    The interaction between hydrogen and a dislocation in silicon has been investigated using first-principles calculation. We consider 30° and 90° partial dislocations with both single and double periodic structures and nondissociated screw dislocation starting from the case of one single H to a fully H-filled dislocation line. In the case of a single H atom, H is preferentially located in a bond-centered-like site after a possible breaking of a Si-Si bond. In case of two H atoms, the molecular H2 can be stable but is never the lowest energy configuration. If initially located in a bond-centered site, H2 usually spontaneously dissociates into two H atoms and breaks the Si-Si bond followed by the passivation of resulting dangling bonds by H atoms. When additional H atoms are inserted into partial dislocation cores, they first induce the breaking of the largely strained Si-Si bonds in the dislocation core, then passivate the created dangling bonds. Next the insertion of stable H2 near the dislocation core becomes favorable. A maximum H density is determined as 6 H atoms per length of Burgers vector and the largest energy gain in energy is obtained for a 90° single periodic partial dislocation. Our calculations also suggest that the presence of few hydrogens could have a non-negligible influence on the dislocation structures, inducing core reconstructions. The mobility of H along the dislocation line is briefly addressed in the case of the 90° single periodic partial dislocation core.

  2. 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.

  3. 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.

  4. Dislocation mediated alignment during metal nanoparticle coalescence

    International Nuclear Information System (INIS)

    Lange, A.P.; Samanta, A.; Majidi, H.; Mahajan, S.; Ging, J.; Olson, T.Y.; Benthem, K. van; Elhadj, S.

    2016-01-01

    Dislocation mediated alignment processes during gold nanoparticle coalescence were studied at low and high temperatures using molecular dynamics simulations and transmission electron microscopy. Particles underwent rigid body rotations immediately following attachment in both low temperature (500 K) simulated coalescence events and low temperature (∼315 K) transmission electron microscopy beam heating experiments. In many low temperature simulations, some degree of misorientation between particles remained after rigid body rotations, which was accommodated by grain boundary dislocation nodes. These dislocations were either sessile and remained at the interface for the duration of the simulation or dissociated and cross-slipped through the adjacent particles, leading to improved co-alignment. Minimal rigid body rotations were observed during or immediately following attachment in high temperature (1100 K) simulations, which is attributed to enhanced diffusion at the particles' interface. However, rotation was eventually induced by {111} slip on planes parallel to the neck groove. These deformation modes led to the formation of single and multi-fold twins whose structures depended on the initial orientation of the particles. The driving force for {111} slip is attributed to high surface stresses near the intersection of low energy {111} facets in the neck region. The details of this twinning process were examined in detail using simulated trajectories, and the results reveal possible mechanisms for the nucleation and propagation of Shockley partials on consecutive planes. Deformation twinning was also observed in-situ using transmission electron microscopy, which resulted in the co-alignment of a set of the particles' {111} planes across their grain boundary and an increase in their dihedral angle. This constitutes the first detailed experimental observation of deformation twinning during nanoparticle coalescence, validating simulation results

  5. 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.

  6. 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.

  7. Molecular dynamics simulation of cross-slip and the intersection of dislocations in copper

    CERN Document Server

    Li, Maozhen; Gao, K W; Qiao, L J

    2003-01-01

    The molecular dynamics method is used to simulate cross-slip by thermal activation at 30 K and the intersection of dislocations in copper containing 1.6 x 10 sup 6 atoms using the embedded atom method potential. The results show that an extended screw dislocation can recombine through thermal activation at 30 K into a constriction on the surface because of stress imbalance and the constriction will split again in the other slip plane. Removing the constriction along the extended dislocation results in a cross-slip of the screw dislocation at low temperature. After the intersection between a moving right-hand screw dislocation DC and a perpendicular left-hand dislocation BA, whose ends are fixed on the surfaces, an extended jog corresponding to a row of one-third vacancies forms in BA and a trail of vacancies behind DC. If the intersected dislocation is a right-hand screw dislocation AB, the jog formed in AB corresponds to a row of one-third interstitials and the point defects behind DC are interstitials. Afte...

  8. Displacement field for an edge dislocation in a layered half-space

    Science.gov (United States)

    Savage, J.C.

    1998-01-01

    The displacement field for an edge dislocation in an Earth model consisting of a layer welded to a half-space of different material is found in the form of a Fourier integral following the method given by Weeks et al. [1968]. There are four elementary solutions to be considered: the dislocation is either in the half-space or the layer and the Burgers vector is either parallel or perpendicular to the layer. A general two-dimensional solution for a dip-slip faulting or dike injection (arbitrary dip) can be constructed from a superposition of these elementary solutions. Surface deformations have been calculated for an edge dislocation located at the interface with Burgers vector inclined 0??, 30??, 60??, and 90?? to the interface for the case where the rigidity of the layer is half of that of the half-space and the Poisson ratios are the same. Those displacement fields have been compared to the displacement fields generated by similarly situated edge dislocations in a uniform half-space. The surface displacement field produced by the edge dislocation in the layered half-space is very similar to that produced by an edge dislocation at a different depth in a uniform half-space. In general, a low-modulus (high-modulus) layer causes the half-space equivalent dislocation to appear shallower (deeper) than the actual dislocation in the layered half-space.

  9. 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...

  10. 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.

  11. 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...

  12. 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

  13. Atlantooccipital dislocation: a case report.

    Science.gov (United States)

    Williams, M J; Elliott, J L; Nichols, J

    1995-03-01

    We report on a child who suffered an atlantooccipital dislocation and survived. The patient required tracheostomy and feeding gastrostomy due to retropharyngeal swelling from a traumatic pseudomeningocele. He later underwent fusion of his occiput to C3. The complications of such an injury and the anesthetic management are discussed.

  14. Lateral atlantooccipital dislocation: case report.

    Science.gov (United States)

    Watridge, C B; Orrison, W W; Arnold, H; Woods, G A

    1985-08-01

    A case of lateral atlantooccipital dislocation is presented, and its successful management is outlined, demonstrating the importance of the physical examination and the utilization of computed tomography. Open reduction and stabilization with direct visualization of the spinal axis is the preferred method of treatment.

  15. 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.

  16. Medial peritalar fracture dislocation of the talar body

    Directory of Open Access Journals (Sweden)

    Jacob B. Stirton

    2015-04-01

    Full Text Available Peritalar fracture dislocations typically involve the talar neck and are classified according to Hawkins. To our knowledge, peritalar fracture dislocation involving the talar body has not been formally reported. In this article, we describe a case of peritalar fracture dislocation of the talar body. Keywords: Peritalar dislocation, Talus fracture, Talar body fracture dislocation, Medial subtalar dislocation

  17. Luminescence and deep-level transient spectroscopy of grown dislocation-rich Si layers

    Directory of Open Access Journals (Sweden)

    I. I. Kurkina

    2012-09-01

    Full Text Available The charge deep-level transient spectroscopy (Q-DLTS is applied to the study of the dislocation-rich Si layers grown on a surface composed of dense arrays of Ge islands prepared on the oxidized Si surface. This provides revealing three deep-level bands located at EV + 0.31 eV, EC – 0.35 eV and EC – 0.43 eV using the stripe-shaped p-i-n diodes fabricated on the basis of these layers. The most interesting observation is the local state recharging process which proceeds with low activation energy (∼50 meV or without activation. The recharging may occur by carrier tunneling within deep-level bands owing to the high dislocation density ∼ 1011 - 1012 cm-2. This result is in favor of the suggestion on the presence of carrier transport between the deep states, which was previously derived from the excitation dependence of photoluminescence (PL intensity. Electroluminescence (EL spectra measured from the stripe edge of the same diodes contain two peaks centered near 1.32 and 1.55 μm. Comparison with PL spectra indicates that the EL peaks are generated from arsenic-contaminated and pure areas of the layers, respectively.

  18. Twinning dislocation and twin propagation process in a nickel-base single crystal TMS-82 superalloy

    Energy Technology Data Exchange (ETDEWEB)

    Lv, Xianzi; Zhang, Jianxin [Shandong Univ., Jinan (China). Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials; Harada, Hiroshi [National Institute for Materials Science, Ibaraki (Japan)

    2014-03-15

    Thermomechanical fatigue cyclic loading tests have been carried out along the <001> orientation and the formation of twins during thermomechanical fatigue processing has been studied in detail in a nickel-base single crystal TMS-82 superalloy. The twinning dislocation is determined to be 1/6<112> in the γ' phase except for the 1/3<112> dislocation, which operates on every successive {111} plane. The 1/6<112> twinning dislocations can move independently in both γ and γ' phases. Although movement of a single 1/6<112> twining dislocation may destroy the ordering of γ' phase, its existence is rationalized on the basis of crystallographic analysis. The movement of a 1/3<112> dislocation on a single {111} plane will lead to a high-energy stacking sequence of head-to-head of two neighboring {111} layer atoms in the L1{sub 2} structure. Pre-existing dislocations have a significant effect on the growth of deformation twins. In the dislocation-free area, the twin can propagate without any notable impediment to lead to a twin plate with equal width. High dislocation density may hinder the propagation of twins to varying degrees. (orig.)

  19. Medial subtalar dislocation: Case report

    Directory of Open Access Journals (Sweden)

    Manojlović Radovan

    2010-01-01

    Full Text Available Introduction. Subtalar dislocation (SI is a term that refers to an injury in which there is dislocation of the talonavicular and talocalcanear joint, although the tibiotalar joint is intact. Case Outline. A case of medial subtalar dislocation as a result of basketball injury, so-called 'basketball foot', is presented. Closed reposition in i.v. anaesthesia was performed with the patient in supine position and a knee flexed at 90 degrees. Longitudinal manual traction in line of deformity was carried out in plantar flexion. The reposition continued with abduction and eversion simultaneously increasing dorsiflexion. It was made in the first attempt and completed instantly. Rehabilitation was initiated after 5 weeks of immobilization. One year after the injury, the functional outcome was excellent with full range of motion and the patient was symptom-free. For better interpretation of roentgenogram, bone model of subtalar dislocation was made using the cadaver bone. Conclusion. Although the treatment of such injury is usually successful, diagnosis can be difficult because it is a rare injury, and moreover, X-ray of the injury can be confusing due to superposition of bones. Radiograms revealed superposition of the calcaneus, tarsal and metatarsal bones which was radiographically visualized in the anterior-posterior projection as one osseous block inward from the talus, and on the lateral view as in an osteal block below the tibial bone. Prompt recognition of these injuries followed by proper, delicately closed reduction under anaesthesia is crucial for achieving a good functional result in case of medial subtalar dislocation.

  20. Work Hardening, Dislocation Structure, and Load Partitioning in Lath Martensite Determined by In Situ Neutron Diffraction Line Profile Analysis

    Science.gov (United States)

    Harjo, Stefanus; Kawasaki, Takuro; Tomota, Yo; Gong, Wu; Aizawa, Kazuya; Tichy, Geza; Shi, Zengmin; Ungár, Tamas

    2017-09-01

    A lath martensite steel containing 0.22 mass pct carbon was analyzed in situ during tensile deformation by high-resolution time-of-flight neutron diffraction to clarify the large work-hardening behavior at the beginning of plastic deformation. The diffraction peaks in plastically deformed states exhibit asymmetries as the reflection of redistributions of the stress and dislocation densities/arrangements in two lath packets: soft packet, where the dislocation glides are favorable, and hard packet, where they are unfavorable. The dislocation density was as high as 1015 m-2 in the as-heat-treated state. During tensile straining, the load and dislocation density became different between the two lath packets. The dislocation character and arrangement varied in the hard packet but hardly changed in the soft packet. In the hard packet, dislocations that were mainly screw-type in the as-heat-treated state became primarily edge-type and rearranged towards a dipole character related to constructing cell walls. The hard packet played an important role in the work hardening in martensite, which could be understood by considering the increase in dislocation density along with the change in dislocation arrangement.

  1. Stress field of a dislocating inclined fault

    Energy Technology Data Exchange (ETDEWEB)

    Huang, F.; Wang, T.

    1980-02-01

    Analytical expressions are derived for the stress field caused by a rectangular dislocating fault of an arbitrary dip in a semi-infinite elastic medium for the case of unequal Lame constants. The results of computations for the stress fields on the ground surface of an inclined strike-slip and an inclined dip-slip fault are represented by contour maps. The effects of Poisson Ratio of the medium, the dip angle, upper and lower boundaries of the faults on the stress field at surface have been discussed. As an application, the contour maps for shear stress and hydrostatic stress of near fields of the Tonghai (1970), Haicheng (1975) and Tangshan (1976) earthquakes have been calculated and compared with the spatial distributions of strong aftershocks of these earthquakes. It is found that most of the strong aftershocks are distributed in the regions of tensional stress, where the hydrostatic stress is positive.

  2. Stress field of a dislocating inclined fault

    Energy Technology Data Exchange (ETDEWEB)

    Huang, F.; Wang, T.

    1980-02-01

    In this paper, analytical expressions of the stress field given rise by a rectangular dislocating fault of an arbitrary dip in a semi-infinite elastic medium for the case of unequal Lame constants are derived. The results of computations for the stress fields on the ground surface of an inclined strike-slip and an inclined dip-slip fault are represented by contour maps. The effects of the Poisson Ratio of the medium, the dip angle, upper and lower boundaries of the faults on the stress field at the surface have been discussed. As an application, the contour maps for shear stress and hydrostatic stress of near fields of the Tonghai (1970), Haicheng, (1975) and Tangshan (1976) earthquakes have been calculated and compared with the spatial distributions of strong aftershocks of these earthquakes. It is found that most of the strong aftershocks are distributed in the regions of tensional stress where the hydrostatic stress is positive.

  3. 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

  4. The peculiar effect of forest dislocations on single twin layer development in zinc and beryllium single crystals

    International Nuclear Information System (INIS)

    Lavrentev, F.F.; Bosin, M.E.

    1978-01-01

    This is an investigation of the effect of different types of forest dislocation on the rate of twin layer broadening, Vsub(n), in zinc and beryllium crystals, and on the velocity of the twinning dislocation movement, Vsub(t), in zinc crystals under the action of a constant external shear stress. Increasing the forest basal dislocation density, rhosub(b), was found to result in increasing Vsub(n) and reducing Vsub(t), while increasing the forest pyramidal dislocation density, rhosub(p), causes Vsub(n) to decrease. An analysis in terms of crystal geometry shows that the dualism of the influence of the basal dislocations stems from the fact that they behave as twinning dislocation sources whose density, increasing with rhosub(b) leads to higher Vsub(n). The decrease in the effective stress, tausup(*), with increasing rhosub(b) is estimated. An analysis of the experimental data yielded the relation Vsub(t)(tausup(*)) and an estimate of the activation volume, which amounted to 6 x 10 -21 cm 3 . The close coincidence of the activation volumes as obtained from Vsub(t)(tausup(*)) and Vsub(n)(tau) suggests that the rate-controlling mechanism of the twin layer development in zinc crystals with large forest basal dislocation density is the twinning dislocation inhibition. In Be crystals, the increasing Vsub(n) effect is observed during untwinning. In Be twinned crystals, electron microscopy revealed twinning dislocations with a density of about 10 5 cm -1 at the twin boundaries and a large forest basal dislocation density inside the twin (ca. 10 8 cm -2 ). (Auth.)

  5. 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.

  6. 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)

  7. Simulations of the atomic structure, energetics, and cross slip of screw dislocations in copper

    DEFF Research Database (Denmark)

    Rasmussen, Torben; Jacobsen, Karsten Wedel; Leffers, Torben

    1997-01-01

    Using nanoscale atomistic simulations it has been possible to address the problem of cross slip of a dissociated screw dislocation in an fee metal (Cu) by a method not suffering from the limitations imposed by elasticity theory. The focus has been on different dislocation configurations relevant...... linear-elasticity theory showing recombination or repulsion of the partials near the free surface. Such recombination at the free surface might be important in the context of cross slip because it allows the creation of the above-mentioned energetically favorable constriction alone. In addition we...... to monitor the annihilation process, thereby determining the detailed dislocation reactions during annihilation....

  8. A dislocation-based crystal plasticity framework for dynamic ductile failure of single crystals

    Science.gov (United States)

    Nguyen, Thao; Luscher, D. J.; Wilkerson, J. W.

    2017-11-01

    A framework for dislocation-based viscoplasticity and dynamic ductile failure has been developed to model high strain rate deformation and damage in single crystals. The rate-dependence of the crystal plasticity formulation is based on the physics of relativistic dislocation kinetics suited for extremely high strain rates. The damage evolution is based on the dynamics of void growth, which are governed by both micro-inertia as well as dislocation kinetics and dislocation substructure evolution. An averaging scheme is proposed in order to approximate the evolution of the dislocation substructure in both the macroscale as well as its spatial distribution at the microscale. Additionally, a concept of a single equivalent dislocation density that effectively captures the collective influence of dislocation density on all active slip systems is proposed here. Together, these concepts and approximations enable the use of semi-analytic solutions for void growth dynamics developed in (Wilkerson and Ramesh, 2014), which greatly reduce the computational overhead that would otherwise be required. The resulting homogenized framework has been implemented into a commercially available finite element package, and a validation study against a suite of direct numerical simulations was carried out.

  9. Response properties of axion insulators and Weyl semimetals driven by screw dislocations and dynamical axion strings

    Science.gov (United States)

    You, Yizhi; Cho, Gil Young; Hughes, Taylor L.

    2016-08-01

    In this paper, we investigate the theory of dynamical axion strings emerging from chiral symmetry breaking in three-dimensional Weyl semimetals. The chiral symmetry is spontaneously broken by a charge density wave (CDW) order which opens an energy gap and converts the Weyl semimetal into an axion insulator. Indeed, the phase fluctuations of the CDW order parameter act as a dynamical axion field θ (x ⃗,t ) and couple to electromagnetic field via Lθ=θ/(x ⃗,t ) 32 π2 ɛσ τ ν μFσ τFν μ. Additionally, when the axion insulator is coupled to deformations of the background geometry/strain fields via torsional defects, e.g., screw dislocations, there is interesting interplay between the crystal dislocations and dynamical axion strings. For example, the screw dislocation traps axial charge, and there is a Berry phase accumulation when an axion string (which carries axial flux) is braided with a screw dislocation. In addition, a cubic coupling between the axial current and the geometry fields is nonvanishing and indicates a Berry phase accumulation during a particular three-loop braiding procedure where a dislocation loop is braided with another dislocation and they are both threaded by an axion string. We also observe a chiral magnetic effect induced by a screw dislocation density in the absence of a nodal energy imbalance between Weyl points and describe an additional chiral geometric effect and a geometric Witten effect.

  10. Posterior sternoclavicular dislocation: A case report

    Energy Technology Data Exchange (ETDEWEB)

    Yoon, So Hwa; Kim, Ki Sun; Kim, Ki Jun [Dept. of Radiology, Incheon St. Mary' s Hospital, The Catholic University of Korea College of Medicine, Incheon (Korea, Republic of)

    2015-02-15

    Traumatic sternoclavicular joint dislocation is an uncommon injury, and posterior sternoclavicular dislocation occurs less frequently compared to anterior sternoclavicular dislocation. However, this type of dislocation has the potential for serious complications due to compression or laceration of the mediastinal structures. The diagnosis can be difficult using plain radiographs alone due to radiographic-anatomic superimposition. Therefore, posterior sternoclavicular dislocation is easily missed at the initial clinical evaluation. Contrast-enhanced computed tomography is required for a definite diagnosis and to assess associated mediastinal injuries.

  11. Steel surface modifications in magnetised sliding contact

    Energy Technology Data Exchange (ETDEWEB)

    Paulmier, D. [CNRS, 54 - Vandoeuvre les Nancy (France). Lab. de Physique et Mecanique des Materiaux; Zaidi, H. [CNRS, 54 - Vandoeuvre les Nancy (France). Lab. de Physique et Mecanique des Materiaux; Bedri, R. [CNRS, 54 - Vandoeuvre les Nancy (France). Lab. de Physique et Mecanique des Materiaux; Kadiri, E.K. [CNRS, 54 - Vandoeuvre les Nancy (France). Lab. de Physique et Mecanique des Materiaux; Pan, L. [Beijing Metall. Management Inst. (China); Jiang, Q. [Beijing Metall. Management Inst. (China)

    1995-12-01

    Modifications in the mechanical properties of a ferromagnetic steel surface in sliding contact under the influence of a d.c. magnetic field were investigated. A magnetic field was applied to the steel pin, remaining constant during each test. Experiments were conducted at ambient temperature under different applied normal loads, sliding velocities and magnetic field ensities. Experimental results show that at ambient temperature the application of a magnetic field decreases the fluctuations in the friction coefficient and wear rate and increases the microhardness of the sliding surfaces. The dislocation density increases in the thin coating of the magnetised sliding contact erface. A simple model for the agglomeration of dislocations on the sliding contact is proposed. The results were erpreted by observation and analysis of the surface. Optical microscopy shows that when a magnetic field was applied the sliding surface was covered with thin black particles. The magnetic field promoted the oxidation of the surface. (orig.)

  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. Analysis of the dislocation content in a deformed Co-based superalloy by transmission electron microscopy and X-ray diffraction

    International Nuclear Information System (INIS)

    Breuer, D.; Klimanek, P.; Muehle, U.; Martin, U.

    1997-01-01

    The present paper compares the dislocation densities as determined in a Co-based superalloy (CoNi22Cr22W14) after creep and tensile deformation by Transmission Electron Microscopy (TEM) and X-ray profile analysis (XRD). After creep tests the dislocation densities obtained by both methods are in good agreement, which is the result of a nearly homogeneous dislocation distribution. The relationship between the dislocation density and the flow stress meets the Taylor equation. After tensile deformation the dislocation densities determined by TEM and XRD differ systematically from each other, but in both cases also a Taylor relationship can be obtained. The constant α of the dislocation interaction derived by TEM is much larger than in the creep tests and also than that of the XRD, which agrees well with the creep data. The difference between the TEM and the XRD results is the consequence of the dislocation cell structure much more developed in the tensile specimens, which leads to an underestimation of the dislocation density in TEM because of overweighting the cell interior. By fitting the Fourier coefficients of the X-ray diffraction line shapes with a bimodal distribution of the defect content (composite model), dislocation densities of the cell interior can be estimated that correspond well to the TEM data. (orig.)

  14. Acute, recurrent total knee dislocation: Polyethylene dislocation and malreduction

    Directory of Open Access Journals (Sweden)

    Samuel F. Thompson, BS

    2015-03-01

    Full Text Available A 62-year-old man underwent total knee arthroplasty using a mobile-bearing prosthesis. Four days post-operatively the patient experienced the first of several acute knee dislocations. Closed reduction was performed at an outside hospital a total of three times prior to presentation at this institution. A two-stage exchange of the TKA was recommended due to the clinical suspicion for an infected prosthesis. Upon surgical exploration, it was discovered that the polyethylene insert had spun out completely to 180°. Closed reduction attempts of a posterior dislocation of a mobile-bearing knee prosthesis may contribute to complete 180° spinout of the polyethylene insert.

  15. Cyclic softening in annealed Zircaloy-2: Role of edge dislocation dipoles and vacancies

    Science.gov (United States)

    Sudhakar Rao, G.; Singh, S. R.; Krsjak, Vladimir; Singh, Vakil

    2018-04-01

    The mechanism of cyclic softening in annealed Zircaloy-2 at low strain amplitudes under strain controlled fatigue at room temperature is rationalized. The unusual softening due to continuous decrease in the phenomenological friction stress is found to be associated with decrease in the resistance against movement of dislocations because of the formation and easy glide of pure edge dislocation dipoles and consequent decrease in friction stress from reduction in the shear modulus. Positron annihilation spectroscopy data strongly support the increase in edge dislocation density containing jogs, from increased positron trapping and increase in annihilation lifetime.

  16. 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.

  17. Theory of interacting dislocations on cylinders.

    Science.gov (United States)

    Amir, Ariel; Paulose, Jayson; Nelson, David R

    2013-04-01

    We study the mechanics and statistical physics of dislocations interacting on cylinders, motivated by the elongation of rod-shaped bacterial cell walls and cylindrical assemblies of colloidal particles subject to external stresses. The interaction energy and forces between dislocations are solved analytically, and analyzed asymptotically. The results of continuum elastic theory agree well with numerical simulations on finite lattices even for relatively small systems. Isolated dislocations on a cylinder act like grain boundaries. With colloidal crystals in mind, we show that saddle points are created by a Peach-Koehler force on the dislocations in the circumferential direction, causing dislocation pairs to unbind. The thermal nucleation rate of dislocation unbinding is calculated, for an arbitrary mobility tensor and external stress, including the case of a twist-induced Peach-Koehler force along the cylinder axis. Surprisingly rich phenomena arise for dislocations on cylinders, despite their vanishing Gaussian curvature.

  18. Dislocation motion in tungsten: Atomistic input to discrete dislocation simulations

    Czech Academy of Sciences Publication Activity Database

    Srivastava, K.; Gröger, Roman; Weygand, D.; Gumbsch, P.

    2013-01-01

    Roč. 47, AUG (2013), s. 126-142 ISSN 0749-6419 R&D Projects: GA ČR GAP204/10/0255; GA MŠk(CZ) ED1.1.00/02.0068 Institutional support: RVO:68081723 Keywords : body -centered cubic * non-Schmid effects * anomalous slip * discrete dislocation dynamics Subject RIV: BM - Solid Matter Physics ; Magnetism; BM - Solid Matter Physics ; Magnetism (UFM-A) Impact factor: 5.971, year: 2013

  19. 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.

  20. Dislocation-like Structures in a Simulated Liquid

    DEFF Research Database (Denmark)

    Cotterill, Rodney M J

    1979-01-01

    The free-volume distribution in a simulated Lennard-Jones liquid is heterogeneous. Chains of holes, appearing as segments rather than a continuous network, have lifetimes that are brief compared with the mean vibration period of the atoms. Larger isolated holes persist for longer times. If the ch......The free-volume distribution in a simulated Lennard-Jones liquid is heterogeneous. Chains of holes, appearing as segments rather than a continuous network, have lifetimes that are brief compared with the mean vibration period of the atoms. Larger isolated holes persist for longer times....... If the chains are interpreted as dislocation cores, the observed dislocation density is 1.0×1014 cm-2, but the actual density is probably higher....

  1. Effect of core energy on mobility in a continuum dislocation model

    Science.gov (United States)

    Lee, Dong Wook; Kim, Hojin; Strachan, Alejandro; Koslowski, Marisol

    2011-03-01

    We present a first-principles-based, multiscale single-crystal plasticity model for fcc metals and apply it to nickel. The model consists of a phase field approach to dislocation dynamics (PFDD) with all its input parameters obtained from equilibrium and nonequilibrium molecular-dynamics (MD) simulations. The atomistic information used to inform the phase field model includes elastic constants, dislocation core energy, crystal disregistry energy (gamma surface), and dislocation mobility. We show that the PFDD model can be simplified to the Frenkel-Kontorowa equations for straight dislocations, and under these conditions an analytical time-dependent solution enables a direct connection to nonequilibrium MD simulations. This time-dependent analytical solution provides a relationship between dislocation mobility (ratio between dislocation velocity and applied stress) and fundamental atomic-scale materials properties that arise from the atomistics: unstable stacking fault energy and dislocation core energy and width. We find that the dislocation mobility increases linearly with the ratio between the core energy and unstable stacking fault energy in the PFDD theory.

  2. Dislocation and void segregation in copper during neutron irradiation

    DEFF Research Database (Denmark)

    Singh, Bachu Narain; Leffers, Torben; Horsewell, Andy

    1986-01-01

    ); the irradiation experiments were carried out at 250 degree C. The irradiated specimens were examined by transmission electron microscopy. At both doses, the irradiation-induced structure was found to be highly segregated; the dislocation loops and segments were present in the form of irregular walls and the voids...... density, the void swelling rate was very high (approximately 2. 5% per dpa). The implications of the segregated distribution of sinks for void formation and growth are briefly discussed....

  3. Spatial ordering of nano-dislocation loops in ion-irradiated materials

    Energy Technology Data Exchange (ETDEWEB)

    Dudarev, S.L., E-mail: sergei.dudarev@ccfe.ac.uk [EURATOM/CCFE Fusion Association, Culham Centre for Fusion Energy, Oxfordshire OX14 3DB (United Kingdom); Arakawa, K. [Department of Materials Science, Faculty of Science and Engineering, Shimane University, 1060 Nishikawatsu, Matsue 690-8504 (Japan); Yi, X. [EURATOM/CCFE Fusion Association, Culham Centre for Fusion Energy, Oxfordshire OX14 3DB (United Kingdom); Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH (United Kingdom); Yao, Z. [Department of Mechanical and Materials Engineering, Queen’s University, Nicol Hall, 60 Union Street, Kingston K7L 3N6, Ontario (Canada); Jenkins, M.L. [Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH (United Kingdom); Gilbert, M.R. [EURATOM/CCFE Fusion Association, Culham Centre for Fusion Energy, Oxfordshire OX14 3DB (United Kingdom); Derlet, P.M. [Condensed Matter Theory Group, Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland)

    2014-12-15

    Defect microstructures formed in ion-irradiated metals, for example iron or tungsten, often exhibit patterns of spatially ordered nano-scale dislocation loops. We show that such ordered dislocation loop structures may form spontaneously as a result of Brownian motion of loops, biased by the angular-dependent elastic interaction between the loops. Patterns of spatially ordered loops form once the local density of loops produced by ion irradiation exceeds a critical threshold value.

  4. 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...

  5. Arthroscopic treatment of acromioclavicular dislocation

    Directory of Open Access Journals (Sweden)

    Mihai T. Gavrilă

    2017-11-01

    Full Text Available A thorough understanding of biomechanical function of both acromioclavicular (AC and coracoclavicular (CC ligaments, stimulated surgeons to repair high-grade AC dislocation using arthroscopic technique. This technique necessitates a clear understanding of shoulder anatomy, especially of the structures in proximity to the clavicle and coracoid process and experiences in arthroscopic surgery. The follow case describes an arthroscopic technique used to treat AC dislocation in young man 30 years old, who suffered an injury at right shoulder. Results were similar to those obtained using open surgery and this encouraged us to continue utilization of this method. As a conclusion, arthroscopic treatment of AC separation is one of the best options as surgical treatment. Early results suggested that immediate anatomic reduction of an acute AC separation usually provides satisfactory clinical results at intermediate-term follow-up.

  6. 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).

  7. Towards a quantification of stress corrosion mechanisms: numerical simulations of hydrogen-dislocations at the very crack tip; Vers une quantification des mecanismes de corrosion sous contrainte: simulations numeriques des interactions hydrogene-dislocations en pointe de fissure

    Energy Technology Data Exchange (ETDEWEB)

    Chateau, J.P

    1999-01-05

    We discuss the respective roles played by anodic dissolution and hydrogen in SCC mechanisms of f.c.c. materials, by studying the fracture of copper in nitrite for which we compare the results with that previously obtained in 316L steel in hot chloride. It is surprising to note that even the crystallographies at the scale of the micron are different, the macroscopic inclination of the fracture surfaces are the same. In the case of 316L steel, the formation of strong pile-ups in the presence of hydrogen leads to a zigzag fracture along alternated slip planes in the most general case. In the absence of hydrogen, as in copper, this mechanism effectively disappears. Furthermore, numerical simulations of crack shielding by dislocations emitted on one plane predict the macroscopic inclination. It shows that it is due to the mere dissolution which confines slip activity at the very crack tip in f.c.c. materials. In order to quantify the mechanism involved in 316L steel, we developed simulations which numerically solve the coupled diffusion and elasticity equations for hydrogen in the presence of a crack and shielding dislocations. They reproduce the mechanisms of hydrogen segregation on edge dislocations and of a localised softening effect by decreasing pair interactions. These mechanisms lead to i) a localisation of hydrogen embrittlement along the activated slip planes, ii) an increase of the dislocation density in pile-ups, and iii) a decrease of the cross slip probability. These three factors enhance micro-fracture at the head of a pile-up, which is responsible of thezigzag fracture. Introducing the free surface effects for hydrogen, we point out a new mechanism: the inhibition of dislocation sources at the crack tip, which is relevant with the brittle fracture surfaces observed in some cases in 316L steel. The quantification of these different mechanisms allows to give a relation between the local fracture possibility and the macroscopic parameters. A general law for

  8. 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.

  9. Recurrent Dislocation of the Patella

    OpenAIRE

    Ben?tez, Gustavo

    2015-01-01

    Purpose: To evaluate results of medial patellofemoral ligament (MPFL) reconstruction associated with lateral release and advancement of vastus medialis in recurrent dislocation of the patella. Methods: We retrospectively evaluated 11 patients with a mean follow-up of 19 months. Mean age was 23, mainly women. We did MPFL reconstruction with semitendinosus or gracilis tendon depending on BMI, associated with advancement of vastus medialis and lateral release. Results: Mean Kujala score improved...

  10. 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.

  11. 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...

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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%.

  17. 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.

  18. 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)

  19. Sur l'origine des inhomogénéités de taille et de concentration des boucles de dislocation créées par irradiation électronique dans le CdTe

    Science.gov (United States)

    Gué, A. M.; Djafari-Rouhani, M.; Estève, D.; Idrissi-Saba, H.

    1991-01-01

    The chemical reaction rate theory has been developed in order to describe the dynamics of electron irradiation damage in CdTe. The surface effects have been taken into account through the diffusion of interstitials towards the surfaces. This model shows that, due to the surface effects, interstitial, vacancy and dislocation loop concentrations exhibit a gradient normal to the foil. For the same reason, the loop size is distributed around a mean value. The interstitial recombination rate on dislocation loops has been calculated and it has been shown that interstitial diffusion towards the loops is likely to occur. As a consequence, a density gradient is generated around the loop and modifies the growth dynamics. La théorie de la cinétique chimique est reprise et développée en écrivant la diffusion des interstitiels vers les surfaces et leur recombinaison sur celles-ci. Les résultats obtenus par cette modélisation montrent que les effets des surfaces sont à l'origine des gradients de concentration en interstitiels libres, lacunes et boucles de dislocation dans la lame ainsi que de la large distribution en taille de ces dernières. Après calcul de la vitesse de recombinaison des interstitiels sur les boucles de dislocation, il est montré qu'un flux diffusionnel d'interstitiels peut s'établir localement vers les boucles de dislocation et qu'un gradient en concentration de lacunes et interstitiels est ainsi engendré autour des défauts étendus, modifiant sensiblement leur dynamique de croissance.

  20. Reduction of dislocations in GaN epilayers using templated three-dimensional coherent nanoislands

    Science.gov (United States)

    Jeganathan, K.; Shimizu, M.; Okumura, H.

    2005-05-01

    Low-dislocation-density GaN layers have been grown on 6H-SiC(0001) substrates by molecular-beam epitaxy using high-density (˜4×1011cm-2) self-assembled Stranski-Krastanov GaN nanoislands buffer. The density of dislocations determined from hot-wet chemical etching and atomic force microscopy show that the insertion of coherent nanoislands as a buffer reduces the defect migration from the interface to the GaN epitaxial layers. The dislocation density is dramatically dropped to ˜107cm-2 in GaN layers grown on coherent nanoislands as compared to ˜109cm-2 in the typical GaN layers grown on the AIN buffer.

  1. 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.

  2. 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.

  3. 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

  4. 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.

  5. 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.

  6. Dynamical axion string, screw dislocation in Weyl semimetals and Axion insulators

    Science.gov (United States)

    You, Yi-Zhi; Cho, Gil Young; Hughes, Taylor

    We study the interplay between the geometry and axion string resulting from a chiral symmetry breaking in 3D. The chiral symmetry is spontaneously broken by charge density wave (CDW) order parameter nesting two Weyl points, which turns it into an axion insulator. The phase fluctuation of the CDW order parameter acts as a dynamical axion field coupled to electromagnetic field via θF ∧ F term. When the axion insulator is coupled with the background geometry with torsional defects, i.e. screw dislocations, there is a novel interplay between the dislocation and the dynamical axion string. First, we show that the screw dislocation traps an axial charge. This then implies that if an axion string braids with a parallel screw dislocation, there is Berry phase accumulated during the braiding procedure. In addition, the cubic coupling between the axial current and the torsion bilinear shows the Berry phase accumulated by the three-loop braiding procedure, where we braid one dislocation loop around the other dislocation loop where the both are linked by an axion string loop. We also observe a chiral magnetic effect induced by a screw dislocation in the absence of chemical potential imbalance between Weyl points.

  7. Segregation of cascade induced interstitial loops at dislocations: possible effect on initiation of plastic deformation

    Energy Technology Data Exchange (ETDEWEB)

    Trinkaus, H. [Forschungszentrum Juelich GmbH (Germany). Inst. fuer Festkoerperforschung; Singh, B.N. [Materials Research Department, Risoe National Laboratory, DK-4000 Roskilde (Denmark); Foreman, A.J.E. [Materials Performance Department, Harwell Laboratory, Oxfordshire OX11 0RA (United Kingdom)

    1997-11-01

    In metals and alloys subjected to cascade damage dislocations are frequently found to be decorated with a high density of small clusters of self-interstitial atoms (SIAs) in the form of dislocation loops. In the present paper it is shown that this effect may be attributed to the glide and trapping of SIA loops, produced directly in cascades (rather than to the enhanced agglomeration of single SIAs), in the strain field of the dislocations. The conditions for the accumulation of glissile SIA loops near dislocations as well as the dose and temperature dependencies of this phenomenon are discussed. It is suggested that the decoration of dislocations with loops may play a key role in radiation hardening subjected to cascade damage. It is shown, for example, that the increase in the upper yield stress followed by a yield drop and plastic instability in metals andalloys subjected to cascade damage cannot be rationalized in terms of conventional dispersed barrier hardening (DBH) but may be understood in terms of cascade induced source hardening (CISH) in which the dislocations are considered to be locked by the loops decorating them. Estimates for the stress necessary to pull a dislocation away from its loop `cloud` are used to discuss the dose and temperature dependence of plastic flow initiation. (orig.). 55 refs.

  8. Segregation of cascade induced interstitial loops at dislocations: possible effect on initiation of plastic deformation

    International Nuclear Information System (INIS)

    Trinkaus, H.; Foreman, A.J.E.

    1997-01-01

    In metals and alloys subjected to cascade damage dislocations are frequently found to be decorated with a high density of small clusters of self-interstitial atoms (SIAs) in the form of dislocation loops. In the present paper it is shown that this effect may be attributed to the glide and trapping of SIA loops, produced directly in cascades (rather than to the enhanced agglomeration of single SIAs), in the strain field of the dislocations. The conditions for the accumulation of glissile SIA loops near dislocations as well as the dose and temperature dependencies of this phenomenon are discussed. It is suggested that the decoration of dislocations with loops may play a key role in radiation hardening subjected to cascade damage. It is shown, for example, that the increase in the upper yield stress followed by a yield drop and plastic instability in metals andalloys subjected to cascade damage cannot be rationalized in terms of conventional dispersed barrier hardening (DBH) but may be understood in terms of cascade induced source hardening (CISH) in which the dislocations are considered to be locked by the loops decorating them. Estimates for the stress necessary to pull a dislocation away from its loop 'cloud' are used to discuss the dose and temperature dependence of plastic flow initiation. (orig.)

  9. Atraumatic Anterior Dislocation of the Hip Joint

    Directory of Open Access Journals (Sweden)

    Tadahiko Ohtsuru

    2015-01-01

    Full Text Available Dislocation of the hip joint in adults is usually caused by high-energy trauma such as road traffic accidents or falls from heights. Posterior dislocation is observed in most cases. However, atraumatic anterior dislocation of the hip joint is extremely rare. We present a case of atraumatic anterior dislocation of the hip joint that was induced by an activity of daily living. The possible causes of this dislocation were anterior capsule insufficiency due to developmental dysplasia of the hip, posterior pelvic tilt following thoracolumbar kyphosis due to vertebral fracture, and acetabular anterior coverage changes by postural factor. Acetabular anterior coverage changes in the sagittal plane were measured using a tomosynthesis imaging system. This system was useful for elucidation of the dislocation mechanism in the present case.

  10. 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.

  11. 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 ...

  12. 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...

  13. 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

  14. 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

  15. Imaging findings of anterior hip dislocations

    Energy Technology Data Exchange (ETDEWEB)

    Pfeifer, Kyle [Mallinckrodt Institute of Radiology, Department of Radiology, St. Louis, MO (United States); Leslie, Michael [Yale School of Medicine, Department of Orthopedics and Rehabilitation, New Haven, CT (United States); Menn, Kirsten; Haims, Andrew [Yale University School of Medicine, Department of Radiology and Biomedical Imaging, New Haven, CT (United States)

    2017-06-15

    Anterior hip dislocations are rare orthopedic emergencies resulting from high-energy trauma and have unique imaging characteristics on radiography, computed tomography (CT), and magnetic resonance imaging (MRI). Imaging findings on CT and MRI allow for the prompt recognition and classification of anterior hip dislocations, which guides patient management and reduces complications. The purpose of this article is to review imaging findings of anterior hip dislocations, specifically focusing on CT and MRI. (orig.)

  16. Imaging findings of anterior hip dislocations

    International Nuclear Information System (INIS)

    Pfeifer, Kyle; Leslie, Michael; Menn, Kirsten; Haims, Andrew

    2017-01-01

    Anterior hip dislocations are rare orthopedic emergencies resulting from high-energy trauma and have unique imaging characteristics on radiography, computed tomography (CT), and magnetic resonance imaging (MRI). Imaging findings on CT and MRI allow for the prompt recognition and classification of anterior hip dislocations, which guides patient management and reduces complications. The purpose of this article is to review imaging findings of anterior hip dislocations, specifically focusing on CT and MRI. (orig.)

  17. 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...

  18. [Traumatic lumbosacral dislocation - an underrated injury].

    Science.gov (United States)

    Schroeter, S; Weise, K; Badke, A

    2009-01-01

    Traumatic lumbosacral dislocations are rare. We report two cases with initially missed posttraumatic lumbosacral dislocations. The reported cases and the review of the literature show that, especially, accident victims with multiple fractures of the lumbar transverses processes may require a CT scan to confirm fractures or dislocations of L5/S1. Follow-up examinations due to persisting pain after physiotherapy should include lateral X-rays of the lumbar spine of the patient standing. According to the literature and our experience, the treatment of traumatic lumbosacral dislocation usually consists of open reduction and postero-lateral or dorso-ventral fusion of the unstable segments.

  19. Structure of the Dislocation in Sapphire

    DEFF Research Database (Denmark)

    Bilde-Sørensen, Jørgen; Thölen, A. R.; Gooch, D. J.

    1976-01-01

    Experimental evidence of the existence of 01 0 dislocations in the {2 0} prism planes in sapphire has been obtained by transmission electron microscopy. By the weak-beam technique it has been shown that the 01 0 dislocations may dissociate into three partials. The partials all have a Burgers vector...... of ⅓ 01 0 and are separated by two identical faults. The distance between two partials is in the range 75-135 Å, corresponding to a fault energy of 320±60 mJ/m2. Perfect 01 0 dislocations have also been observed. These dislocations exhibited either one or two peaks when imaged in the (03 0) reflection...

  20. 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.

  1. Dislocation/hydrogen interaction mechanisms in hydrided nanocrystalline palladium films

    International Nuclear Information System (INIS)

    Amin-Ahmadi, Behnam; Connétable, Damien; Fivel, Marc; Tanguy, Döme; Delmelle, Renaud; Turner, Stuart; Malet, Loic; Godet, Stephane; Pardoen, Thomas; Proost, Joris; Schryvers, Dominique

    2016-01-01

    The nanoscale plasticity mechanisms activated during hydriding cycles in sputtered nanocrystalline Pd films have been investigated ex-situ using advanced transmission electron microscopy techniques. The internal stress developing within the films during hydriding has been monitored in-situ. Results showed that in Pd films hydrided to β-phase, local plasticity was mainly controlled by dislocation activity in spite of the small grain size. Changes of the grain size distribution and the crystallographic texture have not been observed. In contrast, significant microstructural changes were not observed in Pd films hydrided to α-phase. Moreover, the effect of hydrogen loading on the nature and density of dislocations has been investigated using aberration-corrected TEM. Surprisingly, a high density of shear type stacking faults has been observed after dehydriding, indicating a significant effect of hydrogen on the nucleation energy barriers of Shockley partial dislocations. Ab-initio calculations of the effect of hydrogen on the intrinsic stable and unstable stacking fault energies of palladium confirm the experimental observations.

  2. Cellular dislocations patterns in monolike silicon: Influence of stress, time under stress and impurity doping

    Science.gov (United States)

    Oliveira, V. A.; Rocha, M.; Lantreibecq, A.; Tsoutsouva, M. G.; Tran-Thi, T. N.; Baruchel, J.; Camel, D.

    2018-05-01

    Besides the well-known local sub-grain boundaries (SGBs) defects, monolike Si ingots grown by Directional Solidification present distributed background cellular dislocation structures. In the present work, the influence of stress level, time under stress, and doping by O and Ge, on the formation of dislocation cells in monolike silicon, is analysed. This is achieved by performing a comparative study of the dislocation structures respectively obtained during crystallisation of pilot scale monolike ingots on Czochralski (CZ) and monolike seeds, during annealing of Float Zone (FZ), CZ, and 1 × 1020 at/cm3 Ge-doped CZ (GCZ) samples, and during 4-point bending of FZ and GCZ samples at 1300 °C under resolved stresses of 0.3, 0.7 and 1.9 MPa during 1-20 h. Synchrotron X-ray White-beam Topography and Rocking Curve Imaging (RCI) are applied to visualize the dislocation arrangements and to quantify the spatial distribution of the associated lattice distortions. Annealed samples and samples bent under 0.3 MPa present dislocation structures corresponding to transient creep stages where dislocations generated from surface defects are propagating and multiplying in the bulk. The addition of the hardening element Ge is found to block the propagation of dislocations from these surface sources during the annealing test, and to retard dislocation multiplication during bending under 0.3 MPa. On the opposite, cellular structures corresponding to the final stationary creep stage are obtained both in the non-molten seeds and grown part of monolike ingots and in samples bent under 0.7 and 1.9 MPa. A comparative discussion is made of the dynamics of formation of these final dislocation structures during deformation at high temperature and monolike growth.

  3. 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)

  4. Convergence of calculated dislocation core structures in hexagonal close packed titanium

    Science.gov (United States)

    Poschmann, Max; Asta, Mark; Chrzan, D. C.

    2018-01-01

    The core structure of -type screw dislocations in hexagonal close packed titanium is investigated computationally using periodic supercells with quadrupolar configurations in combination with density functional theory (DFT) and a modified embedded atom method (MEAM) classical potential. Two arrangements of the quadrupolar supercell configurations are examined, and within each arrangement two initial dislocation positions are compared. (Meta)stable pyramidal and prismatic dislocation core structures exist within both DFT and MEAM methods, and the relaxed structure from a given configuration resulting from our anisotropic elasticity theory solution depends only on the assumed initial dislocation positions. Within DFT we find the ground state core structure to be spread on the pyramidal plane. We find that it is necessary to include the semi-core 3p electrons as valence states in the DFT calculations in order to converge the ground state dislocation core configuration and difference in energy between structures. In terms of k-point sampling, it is found that at least a 1× 1× 15 k-point mesh is necessary to converge the dislocation core structure for a supercell one Burgers vector deep. Use of higher k-point densities or inclusion of additional semi-core electronic states as valence electrons results in the same core structure. With the MEAM potential considered in this work, we find the ground state core configuration to be spread predominantly on the prismatic plane, in contrast with the DFT results.

  5. 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.

  6. Metal working and dislocation structures

    DEFF Research Database (Denmark)

    Hansen, Niels

    2007-01-01

    Microstructural observations are presented for different metals deformed from low to high strain by both traditional and new metal working processes. It is shown that deformation induced dislocation structures can be interpreted and analyzed within a common framework of grain subdivision on a finer...... and finer scale down to the nanometer dimension, which can be reached at ultrahigh strains. It is demonstrated that classical materials science and engineering principles apply from the largest to the smallest structural scale but also that new and unexpected structures and properties characterize metals...

  7. Threading dislocation reduction in three-dimensionally grown GaN islands on Si (111) substrate with AlN/AlGaN buffer layers

    Science.gov (United States)

    Chang, Shane; Lung Wei, Lin; Tung Luong, Tien; Chang, Ching; Chang, Li

    2017-09-01

    Three-dimensional GaN island growth without any masks was first introduced under high pressure in metalorganic chemical vapor deposition after the growth of AlN and AlGaN buffer layers on Si (111) substrate, followed by two-dimensional GaN growth to form a continuous GaN film with improvement of the crystalline quality and surface smoothness. X-ray diffraction and cross-sectional scanning transmission electron microscopy analyses show that a high-quality GaN film can be achieved by bending of edge threading dislocations (TDs) and the formation of dislocation half-loops. It is observed that most of edge TDs bend 90° from the growth direction along c-axis, whereas mixed TDs bend about 30° towards the inclined sidewall facets of the islands. Consequently, a 1.2 μm thick GaN epitaxial film with a low threading dislocation density of 2.5 × 108 cm-2 and a smooth surface of 0. 38 nm roughness can be achieved on Si substrate.

  8. 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.

  9. The effect of the dislocation image force on the brittle behaviour of materials

    International Nuclear Information System (INIS)

    Lung, C.W.

    1986-06-01

    The dislocation image force due to the free surface of a finite width specimen makes the plastic zone at a crack tip larger. The effect of the dislocation image force on the fracture behaviour of materials with different geometrical shapes is discussed. It is found that the ratio V/A as an indication of the brittle behaviour of structural components is reasonable for elastic-plastic fracture. (author)

  10. Dislocation

    Science.gov (United States)

    ... There is no substitute for close supervision, no matter how safe the environment or situation appears to ... ADAM Health Solutions. About MedlinePlus Site Map FAQs Customer Support Get email updates Subscribe to RSS Follow ...

  11. Development of the dislocation arrangement in high-purity Nb-34 at% Ta alloy single crystals deformed in tension

    International Nuclear Information System (INIS)

    Wasserbaech, W.

    1995-01-01

    The deformation behaviour and the dislocation arrangement of high-purity Nb-34 at% Ta alloy single crystals after tensile deformation at 330 K into different stages are studied by slip-line observations, Laue X-ray back-reflection, X-ray topography, and transmission electron microscopy (TEM). In stage I of the work-hardening curve, the dislocation arrangement consists predominantly of primary dislocations, which are clustered into bundles in the form of braids. Fine slip traces on the surface of the specimens show that the slip proceeds homogeneously in the whole volume of the crystal. Stage II, which is a characteristic property of f.c.c. metals, is missing. Instead, the experimental findings suggest that a gradual transition occurs from stage I into stage III. The transition region is characterized by a pronounced formation of dislocation sheets approximately parallel to the primary slip plane. The dislocation sheets are crossed grids of primary and secondary dislocations and occur in pairs. The secondary slip necessary for the formation of the dislocation sheets is found to occur in the direction favoured by the applied shear stress. In spite of the different dislocation arrangements, the slip processes in stage I and stage III seem to be essentially the same. In both cases the macroscopic slip proceeds by glide of primary dislocations over large slip distances, whereby the plane that carries the maximum resolved shear stress (MRSS) is the active macroscopic slip plane. (orig.)

  12. 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)

  13. Hybrid dislocated control and general hybrid projective dislocated synchronization for the modified Lue chaotic system

    Energy Technology Data Exchange (ETDEWEB)

    Xu Yuhua [College of Information Science and Technology, Donghua University, Shanghai 201620 (China) and Department of Maths, Yunyang Teacher' s College, Hubei 442000 (China)], E-mail: yuhuaxu2004@163.com; Zhou Wuneng [College of Information Science and Technology, Donghua University, Shanghai 201620 (China)], E-mail: wnzhou@163.com; Fang Jianan [College of Information Science and Technology, Donghua University, Shanghai 201620 (China)

    2009-11-15

    This paper introduces a modified Lue chaotic system, and some basic dynamical properties are studied. Based on these properties, we present hybrid dislocated control method for stabilizing chaos to unstable equilibrium and limit cycle. In addition, based on the Lyapunov stability theorem, general hybrid projective dislocated synchronization (GHPDS) is proposed, which includes complete dislocated synchronization, dislocated anti-synchronization and projective dislocated synchronization as its special item. The drive and response systems discussed in this paper can be strictly different dynamical systems (including different dimensional systems). As examples, the modified Lue chaotic system, Chen chaotic system and hyperchaotic Chen system are discussed. Numerical simulations are given to show the effectiveness of these methods.

  14. 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.

  15. Formation of disorientations in dislocation structures during plastic deformation

    DEFF Research Database (Denmark)

    Pantleon, W.

    2002-01-01

    Disorientations developing during plastic deformation in dislocation structures are investigated. Based on expected mechanisms for the formation of different types of dislocation boundaries (statistical trapping of dislocations or differently activated slip systems) the formation of the disorient......Disorientations developing during plastic deformation in dislocation structures are investigated. Based on expected mechanisms for the formation of different types of dislocation boundaries (statistical trapping of dislocations or differently activated slip systems) the formation...

  16. 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.

  17. 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.

  18. Anterior bilateral temporomandibular joint dislocation: an ...

    African Journals Online (AJOL)

    Anterior dislocation of the temporomandibular joint (TMJ) though an infrequent presentation at the emergency department; often demands an immediate reduction to relieve discomfort and prevent adverse long-term sequelae. A simple and effective technique to reduce the dislocation is successfully demonstrated by putting ...

  19. Dislocation morphology in deformed and irradiated niobium

    International Nuclear Information System (INIS)

    Chang, C.P.

    1977-06-01

    Niobium foils of moderate purity were examined for the morphology of dislocations or defect clusters in the deformed or neutron-irradiated state by transmission electron microscopy. New evidence has been found for the dissociation of screw dislocations into partials on the (211) slip plane according to the Crussard mechanism: (a/2) [111] → (a/3) [111] + (a/6) [111

  20. Slip systems, lattice rotations and dislocation boundaries

    DEFF Research Database (Denmark)

    Winther, Grethe

    2008-01-01

    of dislocation structure formed, in particular the crystallographic alignment of dislocation boundaries, and the slip pattern are demonstrated. These relations are applied to polycrystals deformed in tension and rolling, producing good agreement with experiment for rolling but less good agreement for tension...

  1. Interactions between Dislocations and Grain Boundaries

    NARCIS (Netherlands)

    Soer, Wouter Anthon

    2006-01-01

    Dislocations (line defects) and grain boundaries (planar defects) are two types of lattice defects that are crucial to the deformation behavior of metals. Permanent deformation of a crystalline material is microscopically associated with the nucleation and propagation of dislocations, and extensive

  2. Traumatic atlantooccipital dislocation: two cases with survival.

    Science.gov (United States)

    Bools, J C; Rose, B S

    1986-01-01

    These two cases with long-term survival after anterior and posterior AO dislocation point out the importance of making the diagnosis. Our simple technique of rapid CT confirmation of AO dislocation is a practical adjuvant procedure, particularly in patients with suspected intracranial injury.

  3. Palmar dislocation of scaphoid and lunate

    Directory of Open Access Journals (Sweden)

    Khalid Koulali Idrissi

    2011-11-01

    Full Text Available A palmar dislocation of scaphoid and lunate is uncommon. We have found only 19 reported cases in the literature. We reported a simultaneous, divergent dislocation. The closed reduction followed by percutaneous pinning has given a good result without avascular necrosis of any carpal bone.

  4. Re-dislocation after revision total hip arthroplasty for recurrent dislocation: a multicentre study.

    Science.gov (United States)

    Yoshimoto, Kensei; Nakashima, Yasuharu; Aota, Shigeo; Kaneuji, Ayumi; Fukui, Kiyokazu; Hirakawa, Kazuo; Nakura, Nariaki; Kinoshita, Koichi; Naito, Masatoshi; Iwamoto, Yukihide

    2017-02-01

    Although most case of dislocations after total hip arthroplasty (THA) can be managed with conservative treatment, recurrent dislocation may require surgical intervention. This multicentre study was conducted to evaluate the re-dislocation rate after revision THA for recurrent dislocation, and to determine the risk factors for re-dislocation. We retrospectively reviewed the 88 hips in 88 patients who underwent revision THA for recurrent dislocation at five institutions between 1995 and 2014. The mean patient age at surgery was 68.5 years and the mean follow-up period was 53.1 months. Multivariate logistic regression was performed to identify risk factors for re-dislocation. Sixteen hips in 16 patients (18.2 %) re-dislocated at a mean of 25.5 months (range, 1-83 months) after revision THA. Multivariate analysis identified osteonecrosis of the femoral head (odds ratio [OR] = 5.62 vs. osteoarthritis) and a femoral head size hips required additional revision THA for re-dislocation. The re-dislocation rate after revision THA for recurrent dislocation remains high, suggesting the need for prevention measures. We recommend the use of a femoral head size ≥ 32 mm.

  5. Evolution of dislocation structures following a change in loading conditions studied by in situ high resolution reciprocal space mapping

    DEFF Research Database (Denmark)

    Wejdemann, Christian

    or to a strain of 7% at a temperature of -196 ○C, and the samples were characterized by electron microscopy and mechanical tests. Transmission electron microscopy showed that the pre-deformation produced a characteristic dislocation cell structure consisting of regions with relatively high dislocation density...... the pre-deformation axis. In the X-ray diffraction experiments a technique was employed with which it is possible to obtain high-resolution reciprocal space maps from individual bulk grains. The high-resolution reciprocal space maps contain features related to the dislocation structure in the grains......: A spread-out ‘cloud’ of low intensity caused by diffraction from the dislocation walls and a number of sharp peaks of high intensity caused by diffraction from the individual subgrains. By acquiring reciprocal space maps at a number of different strain levels the evolution of the dislocation structures can...

  6. Threading Dislocations in InGaAs/GaAs (001) Buffer Layers for Metamorphic High Electron Mobility Transistors

    Science.gov (United States)

    Song, Yifei; Kujofsa, Tedi; Ayers, John E.

    2018-03-01

    In order to evaluate various buffer layers for metamorphic devices, threading dislocation densities have been calculated for uniform composition In x Ga1-x As device layers deposited on GaAs (001) substrates with an intermediate graded buffer layer using the L MD model, where L MD is the average length of misfit dislocations. On this basis, we compare the relative effectiveness of buffer layers with linear, exponential, and S-graded compositional profiles. In the case of a 2 μm thick buffer layer linear grading results in higher threading dislocation densities in the device layer compared to either exponential or S-grading. When exponential grading is used, lower threading dislocation densities are obtained with a smaller length constant. In the S-graded case, lower threading dislocation densities result when a smaller standard deviation parameter is used. As the buffer layer thickness is decreased from 2 μm to 0.1 μm all of the above effects are diminished, and the absolute threading dislocation densities increase.

  7. Rules for Forest Interactions between Dislocations

    International Nuclear Information System (INIS)

    Wickham, L. K.; Schwarz, K. W.; Stoelken, J. S.

    1999-01-01

    The dynamical interactions of dislocations existing on intersecting glide planes have been investigated using numerical simulations based on isotropic linear elastic theory. It is found that such dislocations either repel, attract and form growing junctions, or attract and form bound crossed states. Which of these occurs can be predicted from a surprisingly simple analysis of the initial configurations. The outcome is determined primarily by the angles which the dislocations initially make with the glide-plane intersection edge, and is largely independent of the initial distance between the dislocations, their initial curvature, or ambient applied stresses. The results provide a rule for dealing with forest interactions within the context of large multiple-dislocation computations. (c) 1999 The American Physical Society

  8. Dissociated dislocations in Ni: a computational study

    International Nuclear Information System (INIS)

    Szelestey, P.; Patriarca, M.; Kaski, K.

    2005-01-01

    A systematic computational study of the behavior of a (1/2) dissociated screw dislocation in fcc nickel is presented, in which atomic interactions are described through an embedded-atom potential. A suitable external stress is applied on the system, both for modifying the equilibrium separation distance d and moving the dislocation complex. The structure of the dislocation and its corresponding changes during the motion are studied in the framework of the two-dimensional Peierls model, for different values of the ratio d/a', where a' is the period of the Peierls potential. The distance between the edge and screw components of the partials, as well as their widths, undergo a modulation with period a', as the dislocation moves, and the amplitudes of such oscillations are shown to depend on d/a'. The stress profile acting on the dislocation complex is analyzed and the effective Peierls stress is estimated for different values of d/a'

  9. 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.

  10. 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.

  11. 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...

  12. 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.

  13. Study by X ray topography of dislocation rise and sliding in zinc and cadmium single crystals

    International Nuclear Information System (INIS)

    G'Sell, Christian

    1977-01-01

    After having recalled that dislocation rise with a Burgers vector component located off the base plane has already been observed in zinc and cadmium by transmission electron microscopy and by X-ray topography on very thin crystals (5 microns), and that the Burgers vectors and characteristics of the rising configuration could not be precisely determined, this research thesis addresses the study of this phenomenon of dislocation rise by observing displacements in thicker (100 microns) zinc and cadmium crystals, by using X-ray topography. Rise is firstly observed during temperature variation, and the evolution of the initial configuration of dislocations is determined. The influences of atmosphere nature and of crystal surface condition resulting from different chemical treatments are studied. Dislocation sliding in the base plane is studied by determining different characteristics of sliding induced micro-deformation

  14. 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.

  15. Control of dislocation morphology and lattice distortion in Na-flux GaN crystals

    Science.gov (United States)

    Takeuchi, S.; Mizuta, Y.; Imanishi, M.; Imade, M.; Mori, Y.; Sumitani, K.; Imai, Y.; Kimura, S.; Sakai, A.

    2017-09-01

    The dislocation morphology and lattice distortion, including the tilting and twisting of lattice planes, at the Na-flux GaN/seed-GaN interface were investigated using transmission electron microscopy (TEM) and position-dependent nanobeam X-ray diffraction (nanoXRD). The results revealed that the dislocation morphology and lattice distortion in Na-flux GaN at the initial growth stage are strongly influenced by the seed-GaN surface morphology and the growth mode of Na-flux GaN. From the TEM results, one can observe that the formation of dislocation-related etch pits (DREPs) on the seed-GaN surface and the three-dimensional (3D) growth mode for Na-flux GaN give rise to the bending and lateral propagation of dislocations penetrating from the seed-GaN to the Na-flux GaN. This simultaneously results in homogenization of the GaN crystal domain structure as confirmed by nanoXRD. The mechanism responsible for the bending and lateral propagation of dislocations by the formation of DREPs and the 3D growth mode for the Na-flux GaN and the correlation between the dislocation morphology and the lattice distortion are discussed on the basis of TEM and nanoXRD results.

  16. Recurrent Dislocation of the Patella

    Science.gov (United States)

    Benítez, Gustavo

    2015-01-01

    Purpose: To evaluate results of medial patellofemoral ligament (MPFL) reconstruction associated with lateral release and advancement of vastus medialis in recurrent dislocation of the patella. Methods: We retrospectively evaluated 11 patients with a mean follow-up of 19 months. Mean age was 23, mainly women. We did MPFL reconstruction with semitendinosus or gracilis tendon depending on BMI, associated with advancement of vastus medialis and lateral release. Results: Mean Kujala score improved from 46,54 pts. preoperative to 88,36 postoperative. Our main complication was 1 patient with rigid knee, who required movilization under anesthesia and arthroscopic arthrolisis to improve her outcome. Conclusion: The combination of this techniques are a good alternative to treat patients with recurrent patella disclocation, with good short and mid-term results. Biomechanic intra and postop complications of MPFL reconstruction are related to patellar fixation, anatomic positioning of femoral tunnel and knee position of the graft fixation.

  17. Dislocations and radiation damage in α-uranium

    International Nuclear Information System (INIS)

    Leteurtre, J.

    1969-01-01

    Dislocations in α-uranium were studied by electron microscopy. Electropolishing of thin foils was performed at low temperature (-110 deg. C) to prevent oxidation. Burgers vectors of twins dislocations are defined. Interactions between slip and twinning are studied from both experimental and theoretical point of view. Samples irradiated at several burn-up were examined. In order to explain our micrographic results, and also all information gathered in literature about radiation damage in α-uranium, a coherent model is propound for the fission particles effects. We analyse the influences of parameters: temperature, dislocation density, impurity content. The number of point defects created by one initial fission is determined for pure and annealed metal. The importance of the self-anneal which occurs immediately in each displacement spike, and the anneal due to a new fission on the damage resulting from a previous fission, are estimated. The focussing distance in [100] direction is found to be about 1000 Angstrom, at 4 deg. K. (author) [fr

  18. 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

  19. X-ray scattering from dislocation arrays in GaSb

    CERN Document Server

    Babkevich, A Y; Mason, N J; Weller, S; Stunault, A

    2002-01-01

    The structure of GaSb layers grown epitaxially on GaAs(001) substrates has been studied by high-resolution x-ray diffraction. The samples with thicknesses between 95 and 2845 A were grown in Oxford by metal-organic vapour phase epitaxy. The large lattice mismatch is largely relaxed by two intersecting regular arrays of 90 deg. dislocations along the [110] and [11-bar 0 ] directions. The density of the dislocations changes with the thickness but the dislocations remain localized at the interface and both the GaSb layers and GaAs substrates are distorted. The spacing between the dislocations in both the [110] and [11-bar 0 ] directions decreases while the relaxation increases as the layer thickness increases. We have found the spacing of the dislocations, relaxation and residual in-plane strain along the [110] and [11-bar 0 ] directions and showed a strong asymmetry in dislocation spacing and relaxation between the two directions. This is because adjacent left brace 110 right brace planes in the zincblende stru...

  20. Electro-optical properties of dislocations in silicon and their possible application for light emitters

    Energy Technology Data Exchange (ETDEWEB)

    Arguirov, Tzanimir Vladimirov

    2007-10-14

    This thesis addresses the electro-optical properties of silicon, containing dislocations. The work demonstrates that dislocation specific radiation may provide a means for optical diagnostics of solar cell grade silicon. It provides insight into the mechanisms governing the dislocation recombination activity, their radiation, and how are they influenced by other defects present in silicon. We demonstrate that photoluminescence mapping is useful for monitoring the recombination activity in solar cell grade silicon and can be applied for identification of contaminants, based on their photoluminescence signatures. It is shown that the recombination at dislocations is strongly influenced by the presence of metals at the dislocation sites. The dislocation radiation activity correlates with their electrical activity. It is shown that the dislocation and band-to-band luminescence are essentially anti-correlated. {beta}FeSi{sub 2} precipitates, with a luminescence at 0.8 eV, were detected within the grains of block cast materials. They exhibit a characteristic feature of quantum dots, namely blinking. The second aspect of the thesis concerns the topic of silicon based light emitters for on-chip optical interconnects. The goal is an enhancement of sub-band-gap or band-to-band radiation by controlled formation of dislocation-rich areas in microelectronics-grade silicon as well as understanding of the processes governing such enhancement. For light emitters based on band-to-band emission it is shown, that internal quantum efficiency of nearly 2 % can be achieved, but the emission is essentially generated in the bulk of the wafer. On the other hand, light emitters utilizing the emission from dislocation-rich areas of a well localized wafer depth were explored. Three different methods for reproducible formation of a dislocation-rich region beneath the wafer surface were investigated and evaluated in view of their room temperature sub-band-gap radiation: (1) silicon implantation

  1. 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

  2. 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

  3. Dislocations and radiation damage in {alpha}-uranium; Dislocations et effets des radiations dans l'uranium {alpha}

    Energy Technology Data Exchange (ETDEWEB)

    Leteurtre, J. [Commissariat a l' Energie Atomique, 92 - Fontenay-Aux-Roses (France). Centre d' Etudes Nucleaires

    1968-07-01

    Dislocations in {alpha}-uranium were studied by electron microscopy. Electropolishing of thin foils was performed at low temperature (-110 deg. C) to prevent oxidation. Burgers vectors of twins dislocations are defined. Interactions between slip and twinning are studied from both experimental and theoretical point of view. Samples irradiated at several burn-up were examined. In order to explain our micrographic results, and also all information gathered in literature about radiation damage in {alpha}-uranium, a coherent model is propound for the fission particles effects. We analyse the influences of parameters: temperature, dislocation density, impurity content. The number of point defects created by one initial fission is determined for pure and annealed metal. The importance of the self-anneal which occurs immediately in each displacement spike, and the anneal due to a new fission on the damage resulting from a previous fission, are estimated. The focussing distance in [100] direction is found to be about 1000 Angstrom, at 4 deg. K. (author) [French] Ce travail est une etude par microscopie electronique des dislocations induites dans l'uranium {alpha}, soit par deformation plastique, soit par irradiation. Une methode de preparation des lames minces a basse temperature (-110 deg. C) a ete mise au point. Les vecteurs de Burgers des diverses dislocations de macles de ce metal ont ete definis. Les interactions glissements- maclages sont etudiees experimentalement et theoriquement. Des echantillons irradies a divers taux de combustion ont ete examines. Pour expliquer nos resultats micrographiques, et aussi l'ensemble des informations recueillies dans la litterature concernant l'endommagement par irradiation de l'uranium-{alpha}, nous proposons un modele coherent de l'effet des fragments de fission dans ce metal. L'influence des parametres: temperature, densite de dislocations, impuretes est analysee. Le nombre de defauts ponctuels crees

  4. Evolution, Interaction, and Intrinsic Properties of Dislocations in Intermetallics: Anisotropic 3D Dislocation Dynamics Approach

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Qian [Iowa State Univ., Ames, IA (United States)

    2008-01-01

    The generation, motion, and interaction of dislocations play key roles during the plastic deformation process of crystalline solids. 3D Dislocation Dynamics has been employed as a mesoscale simulation algorithm to investigate the collective and cooperative behavior of dislocations. Most current research on 3D Dislocation Dynamics is based on the solutions available in the framework of classical isotropic elasticity. However, due to some degree of elastic anisotropy in almost all crystalline solids, it is very necessary to extend 3D Dislocation Dynamics into anisotropic elasticity. In this study, first, the details of efficient and accurate incorporation of the fully anisotropic elasticity into 3D discrete Dislocation Dynamics by numerically evaluating the derivatives of Green's functions are described. Then the intrinsic properties of perfect dislocations, including their stability, their core properties and disassociation characteristics, in newly discovered rare earth-based intermetallics and in conventional intermetallics are investigated, within the framework of fully anisotropic elasticity supplemented with the atomistic information obtained from the ab initio calculations. Moreover, the evolution and interaction of dislocations in these intermetallics as well as the role of solute segregation are presented by utilizing fully anisotropic 3D dislocation dynamics. The results from this work clearly indicate the role and the importance of elastic anisotropy on the evolution of dislocation microstructures, the overall ductility and the hardening behavior in these systems.

  5. Ultrasonic Study of Dislocation Dynamics in Lithium -

    Science.gov (United States)

    Han, Myeong-Deok

    1987-09-01

    Experimental studies of dislocation dynamics in LiF single crystals, using ultrasonic techniques combined with dynamic loading, were performed to investigate the time evolution of the plastic deformation process under a short stress pulse at room temperature, and the temperature dependence of the dislocation damping mechanism in the temperature range 25 - 300(DEGREES)K. From the former, the time dependence of the ultrasonic attenuation was understood as resulting from dislocation multiplication followed by the evolution of mobile dislocations to immobile ones under large stress. From the latter, the temperature dependence of the ultrasonic attenuation was interpreted as due to the motion of the dislocation loops overcoming the periodic Peierls potential barrier in a manner analogous to the motion of a thermalized sine-Gordon chain under a small stress. The Peierls stress obtained from the experimental results by application of Seeger's relaxation model with exponential dislocation length distribution was 4.26MPa, which is consistent with the lowest stress for the linear relation between the dislocation velocity and stress observed by Flinn and Tinder.

  6. Distribution of distances between dislocations in different types of dislocation substructures in deformed Cu-Al alloys

    Energy Technology Data Exchange (ETDEWEB)

    Trishkina, L., E-mail: trishkina.53@mail.ru; Zboykova, N.; Koneva, N., E-mail: koneva@tsuab.ru; Kozlov, E. [Tomsk State University of Architecture and Building, 2 Solyanaya St., Tomsk, 634003 (Russian Federation); Cherkasova, T. [Tomsk State University of Architecture and Building, 2 Solyanaya St., Tomsk, 634003 (Russian Federation); National Research Tomsk Polytechnic University, 50 Lenin Ave., Tomsk, 634050 (Russian Federation)

    2016-01-15

    The aim of the investigation was the determination of the statistic description of dislocation distribution in each dislocation substructures component forming after different deformation degrees in the Cu-Al alloys. The dislocation structures were investigated by the transmission diffraction electron microscopy method. In the work the statistic description of distance distribution between the dislocations, dislocation barriers and dislocation tangles in the deformed Cu-Al alloys with different concentration of Al and test temperature at the grain size of 100 µm was carried out. It was established that the above parameters influence the dislocation distribution in different types of the dislocation substructures (DSS): dislocation chaos, dislocation networks without disorientation, nondisoriented and disoriented cells, in the walls and inside the cells. The distributions of the distances between dislocations in the investigated alloys for each DSS type formed at certain deformation degrees and various test temperatures were plotted.

  7. Distribution of distances between dislocations in different types of dislocation substructures in deformed Cu-Al alloys

    Science.gov (United States)

    Trishkina, L.; Cherkasova, T.; Zboykova, N.; Koneva, N.; Kozlov, E.

    2016-01-01

    The aim of the investigation was the determination of the statistic description of dislocation distribution in each dislocation substructures component forming after different deformation degrees in the Cu-Al alloys. The dislocation structures were investigated by the transmission diffraction electron microscopy method. In the work the statistic description of distance distribution between the dislocations, dislocation barriers and dislocation tangles in the deformed Cu-Al alloys with different concentration of Al and test temperature at the grain size of 100 µm was carried out. It was established that the above parameters influence the dislocation distribution in different types of the dislocation substructures (DSS): dislocation chaos, dislocation networks without disorientation, nondisoriented and disoriented cells, in the walls and inside the cells. The distributions of the distances between dislocations in the investigated alloys for each DSS type formed at certain deformation degrees and various test temperatures were plotted.

  8. 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

  9. Thermodynamic theory of dislocation-enabled plasticity

    Science.gov (United States)

    Langer, J. S.

    2017-11-01

    The thermodynamic theory of dislocation-enabled plasticity is based on two unconventional hypotheses. The first of these is that a system of dislocations, driven by external forces and irreversibly exchanging heat with its environment, must be characterized by a thermodynamically defined effective temperature that is not the same as the ordinary temperature. The second hypothesis is that the overwhelmingly dominant mechanism controlling plastic deformation is thermally activated depinning of entangled pairs of dislocations. This paper consists of a systematic reformulation of this theory followed by examples of its use in analyses of experimentally observed phenomena including strain hardening, grain-size (Hall-Petch) effects, yielding transitions, and adiabatic shear banding.

  10. Neglected dorsal dislocation of the scaphoid

    Directory of Open Access Journals (Sweden)

    Amaravati Rajkumar

    2009-01-01

    Full Text Available Isolated dislocation of the scaphoid is very rare. A 45-year old male, industrial worker reported two and half months after injury with wrist pain and swelling on the dorsum of left wrist. He was diagnosed as neglected dorsal dislocation of scaphoid. Proximal row carpectomy with capsular interposition was done stabilizing the distal carpus on the radius using Kirschner wires. At-12 months follow-up the patient had good wrist function and was satisfied with the outcome of the treatment. We hereby report this neglected dorsal dislocation of scaphoid in view of rarity and discuss the various options for management.

  11. 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.

  12. 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.

  13. 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.

  14. 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

  15. Prismatic dislocation loops and concentric dislocation loops in HPHT-grown diamond single crystals

    International Nuclear Information System (INIS)

    Yin, L.-W.; Li, M.-S.; Zou, Z.-D.; Gong, Z.-G.; Hao, Z.-Y.

    2003-01-01

    As-grown diamond single crystals grown from Fe-Ni-C system under high temperature-high pressure were examined by transmission electron microscopy. There exist prismatic dislocation loops and concentric dislocation loops in the diamond, which are related to the nonequilibrium nature of the diamond synthesis process. The prismatic dislocation loops may be formed by vacancy condensation during rapid cooling from high temperature, and the Burgers vector of the dislocation is determined by diffraction contrast as 1/2 . Moire fringes formed by two overlapping (1 1 1) close-packed planes were used to study concentric dislocation loops. The concentric dislocation loops may be derived from thermal stress caused by the inclusions in the diamond, which cause a strain field due to the thermal contraction difference between the inclusions and the diamond during cooling from high temperature

  16. Canonical Quantization of Crystal Dislocation and Electron-Dislocation Scattering in an Isotropic Media

    Science.gov (United States)

    Li, Mingda; Cui, Wenping; Dresselhaus, M. S.; Chen, Gang; MIT Team; Boston College Team

    Crystal dislocations govern the plastic mechanical properties of materials but also affect the electrical and optical properties. However, a fundamental and decent quantum-mechanical theory of dislocation remains undiscovered for decades. Here we present an exact and manageable Hamiltonian theory for both edge and screw dislocation line in an isotropic media, where the effective Hamiltonian of a single dislocation line can be written in a harmonic-oscillator-like form, with closed-form quantized 1D phonon-like excitation. Moreover a closed-form, position dependent electron-dislocation coupling strength is obtained, from which we obtained good agreement of relaxation time when comparing with classical results. This Hamiltonian provides a platform to study the effect of dislocation to materials' non-mechanical properties from a fundamental Hamiltonian level.

  17. 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.

  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. Traumatic hip dislocation; a South East Nigeria hospital experience ...

    African Journals Online (AJOL)

    Background: Hip dislocation is a relatively common orthopaedic emergency. The hip is an inherently stable joint and substantial force is required for dislocation to occur. Thus hip dislocation is said to follow motor vehicle accidents with more than 90% of hip dislocations being posterior. Thompson and Epstein grade I and II ...

  3. Partitioning of water between point defects, dislocations, and grain boundaries in olivine

    Science.gov (United States)

    Tielke, J. A.; Mecklenburgh, J.; Mariani, E.; Wheeler, J.

    2017-12-01

    Estimates of the storage capacity of water in the interior of the Earth and other terrestrial planets vary significantly. One interpretation is that water in planetary interiors exists primarily as hydrogen ions, dissociated from liquid water, that are associated with point defects in the crystal structure of nominally anhydrous minerals. However, dislocations and grain boundaries may contribute significantly to the storage capacity of water in planetary interiors, but hydrogen concentrations in dislocations and grain boundaries are difficult to quantify. To measure the water storage capacity of dislocations and grain boundaries, we are analyzing results from high-temperature and high-pressure experiments where deuterium, a stable isotope of hydrogen, was incorporated into olivine, the dominate phase in the upper mantle. Compared to hydrogen, deuterium concentrations can be determined at much higher spatial resolution using secondary-ion mass spectroscopy. The concentration of deuterium in the samples will also be quantified using Fourier transform infrared spectroscopy for comparison to results for hydrogen-bearing olivine. The spatial distribution of regions with different densities of geometrically-necessary dislocations and the locations of grain boundaries will be determined using electron-backscatter diffraction (EBSD) analyses. Correlation of the concentration of deuterium with dislocation densities and grain boundaries will be used to examine the partitioning of water-derived species between the different types of defects. Ultimately, these data will be used to place more realistic bounds on the storage capacity of water in the interior of Earth and of other terrestrial planets.

  4. Quantifying the effect of hydrogen on dislocation dynamics: A three-dimensional discrete dislocation dynamics framework

    Science.gov (United States)

    Gu, Yejun; El-Awady, Jaafar A.

    2018-03-01

    We present a new framework to quantify the effect of hydrogen on dislocations using large scale three-dimensional (3D) discrete dislocation dynamics (DDD) simulations. In this model, the first order elastic interaction energy associated with the hydrogen-induced volume change is accounted for. The three-dimensional stress tensor induced by hydrogen concentration, which is in equilibrium with respect to the dislocation stress field, is derived using the Eshelby inclusion model, while the hydrogen bulk diffusion is treated as a continuum process. This newly developed framework is utilized to quantify the effect of different hydrogen concentrations on the dynamics of a glide dislocation in the absence of an applied stress field as well as on the spacing between dislocations in an array of parallel edge dislocations. A shielding effect is observed for materials having a large hydrogen diffusion coefficient, with the shield effect leading to the homogenization of the shrinkage process leading to the glide loop maintaining its circular shape, as well as resulting in a decrease in dislocation separation distances in the array of parallel edge dislocations. On the other hand, for materials having a small hydrogen diffusion coefficient, the high hydrogen concentrations around the edge characters of the dislocations act to pin them. Higher stresses are required to be able to unpin the dislocations from the hydrogen clouds surrounding them. Finally, this new framework can open the door for further large scale studies on the effect of hydrogen on the different aspects of dislocation-mediated plasticity in metals. With minor modifications of the current formulations, the framework can also be extended to account for general inclusion-induced stress field in discrete dislocation dynamics simulations.

  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. A three dimensional discrete dislocation dynamics modelling of the early cycles of fatigue in an austenitic stainless steel 316L: dislocation microstructure and damage analysis; Modelisation physique des stades precurseurs de l'endommagement en fatigue dans l'acier inoxydable austenitique 316L

    Energy Technology Data Exchange (ETDEWEB)

    Depres, Ch

    2005-07-01

    A numerical code modelling the collective behaviour of dislocations at a mesoscopic scale (Discrete Dislocation Dynamics code) is used to analyse the cyclic plasticity that occurs in surface grains of an AISI 316L stainless steel, in order to understand the plastic mechanism involved in crack initiation in fatigue. Firstly, the analyses of both the formation and the evolution of the dislocation microstructures show the crucial role of cross-slip played in the strain localization in the form of slip bands. As the cycling proceeds, the slip bands exhibit well-organized dislocation arrangements that substitute to dislocation tangles, involving specific interaction mechanisms between primary and deviate systems. Secondly, both the surface displacements generated by plastic slip and the distortion energy induced by the dislocation microstructure have been analysed. We find that an irreversible surface relief in the form of extrusion/intrusion can be induced by cyclic slip of dislocations. The number of cycles for the crack initiation follows a Manson-Coffin type law. The analyses of the concentration of the distortion energy and its repartition in the slip bands show that beneficial energetic zones may be present at the very beginning of the cycling, and that mode-II crack propagation in the surface grains results from a succession of micro-crack initiations along primary slip plane, which is facilitated by various effects (stress concentration due to surface relief, environment effects...). Finally, a dislocation-based model for cyclic plasticity is proposed from Discrete Dislocation Dynamics results. (author)

  7. 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...

  8. Dislocations and Plasticity in bcc Transition Metals at High Pressure

    Energy Technology Data Exchange (ETDEWEB)

    Yang, L H; Tang, M; Moriarty, J A

    2009-01-23

    Using first-principles electronic structure calculations, quantum-based atomistic simulations and atomistically informed dislocation dynamics (DD) simulations, we have studied individual dislocation behavior and the multiscale modeling of single-crystal plasticity in the prototype bcc transition metals Ta, Mo and V under both ambient and high pressure conditions. The primary focus in this work is on the pressure-dependent structure, mobility and interaction of a/2<111> screw dislocations, which dominate the plastic deformation properties of these materials. At the electronic scale, first-principles calculations of elasticity, ideal strength and generalized stacking fault energy surfaces have been used to validate quantum-based multi-ion interatomic potentials. At the atomistic scale, these potentials have been used in flexible Green's function boundary condition simulations to study the core structure, Peierls stress {tau}{sub P}, thermally activated kink-pair formation and mobility below {tau}{sub P}, and phonon-drag mobility above {tau}{sub P}. These results have then been distilled into analytic velocity laws and used directly in predictive microscale DD simulations of flow stress and resolved yield stress over wide ranges of pressure, temperature and strain rate.

  9. Ab initio modeling of interactions between screw dislocations and interstitial solutes in body-centered cubic transition metals

    International Nuclear Information System (INIS)

    Luthi, Berengere

    2017-01-01

    In order to improve our understanding of alloy plasticity, it is important to describe at the atomic scale the dislocation-solute interactions and their effect on the dislocation mobility. This work focuses on the body-centered cubic (BCC) transition metals in presence of interstitial solute atoms, in particular the Fe-C system. Using Density Functional Theory (DFT) calculations, the core structure of the screw dislocation of Burgers vector b=1/2<111> was investigated in iron in presence of boron, carbon, nitrogen and oxygen solute atoms, and in BCC metals from group 5 (V, Nb, Ta) and 6 (Mo, W) in presence of carbon solutes. A core reconstruction is evidenced in iron and group 6 metals, along with a strong attractive dislocation-solute interaction energy: the dislocation goes from easy to hard configuration where the solute atoms are at the center of trigonal prisms along the dislocation line. A different behavior is observed in group 5 metals, for which the most stable configuration for the carbon atom is an octahedral site in the vicinity of the dislocation, without any core reconstruction. This group tendency is linked to the structure of mono-carbides. Consequences of the strongly attractive dislocation-solute interactions in Fe(C) were then investigated. First the equilibrium segregation close to the dislocation core was studied using a mean-field model and Monte Carlo simulations. Over a wide temperature range, from 200 to 700 K, a strong segregation is predicted with every other prismatic site occupied by a carbon atom. Then, the mobility of the dislocation in presence of carbon atoms was investigated by modeling the double-kink mechanism with DFT, in relation with experimental data obtained with transmission electron microscopy. The activation energy obtained for this atomic scale mechanism is in good agreement with experimental values for the dynamic strain aging. (author) [fr

  10. Mechanisms for decoration of dislocations by small dislocation loops under cascade damage conditions

    DEFF Research Database (Denmark)

    Trinkaus, H.; Singh, B.N.; Foreman, A.J.E.

    1997-01-01

    . This effect may arise as a result of either (a) migration and enhanced agglomeration of single SIAs in the form of loops in the strain field of the dislocation or (b) glide and trapping of SIA loops (produced directly in the cascades) in the strain field of the dislocation, In the present paper, both...... of these possibilities are examined. It is shown that the strain field of the dislocation causes a SIA depletion in the compressive as well as in the dilatational region resulting in a reduced rather than enhanced agglomeration of SIAs. (SIA depletion may, however, induce enhanced vacancy agglomeration near dislocations...

  11. Dislocations in the Kitaev honeycomb model

    Science.gov (United States)

    Petrova, Olga; Tchernyshyov, Oleg

    2013-03-01

    We study the effects of introducing dislocations into the Kitaev honeycomb model. In the gapped phase, dislocations are Z2 ``twist defects'' associated with the transmutation of electric and magnetic excitations, studied previously in the context of ZN rotor models. We show that each dislocation hosts one unpaired Majorana mode. As a consequence, twist defects have the statistics of Ising anyons. Because dislocations are confined, an additional phase is accumulated due to the change in system's energy during the braiding process. This means that the result of braiding can only be defined up to a phase. Therefore, twists are said to have projective non-Abelian statistics. Research was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award DE-FG02-08ER46544.

  12. 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...

  13. 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.

  14. 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

  15. 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...

  16. 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.

  17. Dislocational Rock Mechanisms As a Basis for Seismic Methods in the Search for Hydrocarbons La géomécanique de dislocation en tant que base des méthodes sismiques de la recherche des hydrocarbures

    Directory of Open Access Journals (Sweden)

    Pissetski V. B.

    2006-11-01

    Full Text Available The analysis of the geological and geophysical data points out the inadequacy of the classical concept of a stratified continuous sedimentary medium on one hand. In the second hand it helps to introduce a serie of key physical concepts. The general formulation of the proposed concept can be presented as follows :(a The discrete character clearly observed during the sedimentation process ensures that changes of sedimentary cycles (hiatuses are marked by fine layers or surfaces which correspond to regular structures of strength defects later. (b The changes in gravity or tectonic load induce a destruction mechanism which regular growth changes a stratified continuous medium with defects into a dicrete medium. This destruction mechanism is a final process : each discrete element is limited in space by horizontal and vertical surfaces of disruption (dislocations. The final medium is a critical piling of elements which reacts easily to any change of the mechanical stress field. From this point of view, if we analyse outcrops and well data one notices a strong correspondance between the actual cracks and the main sedimentary limits. The main feature of the destruction mechanism is well reproduced in the laboratory by physical models built layer by layer with cristallisation pauses between layers. The theoretical analysis of the stress field of discrete media shows the predominance of vertical displacements and consequently the block aspect of the stress distribution within a compensation scheme. Thus, the key element in such a discrete medium model is the dislocation structure and the associated stress or pressure distribution. It becomes obvious that the main parameters of the fluid behaviour are determined by the density of dislocations and the value of the general pressure over the volume of the formation. The general pressure is defined as the sum of geostatic pressure and the anornafic pressure linked to the characteristic variability of the

  18. Posterior atlantoaxial dislocation without odontoid fracture

    International Nuclear Information System (INIS)

    Chaudhary, Reema; Raut, Abhijit; Chaudhary, Kshitij; Metkar, Umesh; Rathod, Ashok; Sanghvi, Darshana

    2008-01-01

    We report a case of posterior atlantoaxial dislocation without a fracture of the odontoid in a 35-year-old woman. There have been nine reported cases of similar injury in the English literature. The integrity of the transverse ligament following posterior atlantoaxial dislocations has not been well documented in these reports. In the present case, MRI revealed an intact transverse ligament, which probably contributed to the stability of the C1-C2 complex following closed reduction. (orig.)

  19. Isolated Proximal Tibiofibular Dislocation during Soccer

    Directory of Open Access Journals (Sweden)

    Casey Chiu

    2015-01-01

    Full Text Available Proximal tibiofibular dislocations are rarely encountered in the Emergency Department (ED. We present a case involving a man presenting to the ED with left knee pain after making a sharp left turn on the soccer field. His physical exam was only remarkable for tenderness over the lateral fibular head. His X-rays showed subtle abnormalities of the tibiofibular joint. The dislocation was reduced and the patient was discharged from the ED with orthopedic follow-up.

  20. Dislocation of the proximal tibiofibular joint

    OpenAIRE

    Milankov Miroslav; Kecojević Vaso; Gvozdenović Nemanja; Obradović Mirko

    2013-01-01

    Introduction. Dislocation of the proximal tibiofibular joint is a rare injury. It occurs during a sports activity that includes rough twisting movements of the bent knee. The role of the proximal tibiofibular joint is to reduce torsional loads to the ankle, to distribute the bending moment of the outer side of tibia, and transfer the vertical load while standing. In the literature there is no larger series; only several cases of the proximal tibiofibular joint dislocation treated by dif...

  1. Posterior sternoclavicular dislocation: an American football injury

    DEFF Research Database (Denmark)

    Marker, L B; Klareskov, B

    1996-01-01

    Posterior dislocation of the sternoclavicular joint is uncommon, accounting for less than 0.1% of all dislocations. Since 1824 a little more than 100 cases have been reported, and the majority in the past 20 years. A review of published reports suggests that this injury is seen particularly in co...... in connection with American football. A typical case is described. The importance of this injury is that there is often a delay in diagnosis with potentially serious complications....

  2. 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

  3. 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.

  4. 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.

  5. The epidemiology of shoulder dislocations in Oslo.

    Science.gov (United States)

    Liavaag, S; Svenningsen, S; Reikerås, O; Enger, M; Fjalestad, T; Pripp, A H; Brox, J I

    2011-12-01

    There are few previous studies on the incidence of shoulder dislocation in the general population. The aim of the study was to report the incidence of acute shoulder dislocations in the capital of Norway (Oslo) in 2009. Patients of all ages living in Oslo, sustaining a dislocation of the glenohumeral joint, were identified using electronic diagnosis registers, patient protocols, radiological registers of the hospitals, and the Norwegian Patient Register (NPR). The overall incidence rate was 56.3 [95% confidence interval (CI) 50.2-62.4] per 100,000 person-years, with rates of 82.2 (95% CI 71.7-92.8) and 30.9 (95% CI 24.5-37.3) in men and women, respectively. The incidence of primary dislocations was 26.2 (95% CI 22.1-30.4). The overall incidence of shoulder dislocations in Oslo was higher than previously reported incidences. The incidence of primary dislocations was also higher than that in previously reported studies for the general population but it was close to the incidence reported in Malmø, Sweden. © 2011 John Wiley & Sons A/S.

  6. 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.

  7. 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...

  8. 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.

  9. 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.

  10. 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

  11. 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

  12. 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.

  13. 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.

  14. 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

  15. 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

  16. 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

  17. 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.

  18. 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

  19. 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.

  20. 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.

  1. 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

  2. Mechanisms operating during plastic deformation of metals under concurrent production of cascades and dislocations

    International Nuclear Information System (INIS)

    Trinkaus, H.; Singh, B.N.

    2008-04-01

    Recent in-reactor tensile tests (IRTs) on pure copper have revealed a deformation behaviour which is significantly different from that observed in post-irradiation tensile tests (PITs). In IRTs, the material deforms uniformly and homogeneously without yield drop and plastic instability as commonly observed in PITs. An increase in the pre-yield dose results in an increase in the level of hardening over the whole test periods and a decrease in the uniform elongation suggesting that the materials 'remember' the impact of the pre-yield damage level. These features are modelled in terms of the decoration of dislocations with glissile dislocation loops. During pre-yield irradiation, dislocation decoration is due to the one-dimensional (1D) diffusion of cascade induced self-interstitial (SIA) clusters and their trapping in the stress field of the static grown-in dislocations. During post-yield irradiation and deformation, moving dislocations are decorated by the sweeping of matrix loops. The interaction of dislocations with loops and between loops is discussed as a function of the relevant parameters. On this basis, the kinetics of decoration is treated in terms of fluxes of loops to and reactions with each other in a conceived 2D space of decoration. In this space, loop coalescence, alignment and mutual blocking reactions are characterised by appropriate reaction cross sections. In the kinetic equations for 'dynamic decoration' under deformation, the evolution of the dislocation density is taken into account. Simple solutions of the kinetic equations are discussed. The apparent memory of the system for the pre-yield dose is identified as the result of simultaneous and closely parallel transient evolutions of the cascade damage and the dislocations up to the end of the IRTs. The contributions of dislocation decoration to yield and flow stresses are attributed to the interaction of dislocations with aligned loops temporarily or permanently immobilized by other loops or

  3. Mechanisms operating during plastic deformation of metals under concurrent production of cascades and dislocations

    Energy Technology Data Exchange (ETDEWEB)

    Trinkaus, H. [Institut fuer Festkoerperforschung, Forschungszentrum Juelich (Germany); Singh, B.N. [Technical Univ. of Denmark, Risoe National Laboratory for Sustainable Energy, Materials Research Dept., Roskilde (Denmark)

    2008-04-15

    Recent in-reactor tensile tests (IRTs) on pure copper have revealed a deformation behaviour which is significantly different from that observed in post-irradiation tensile tests (PITs). In IRTs, the material deforms uniformly and homogeneously without yield drop and plastic instability as commonly observed in PITs. An increase in the pre-yield dose results in an increase in the level of hardening over the whole test periods and a decrease in the uniform elongation suggesting that the materials 'remember' the impact of the pre-yield damage level. These features are modelled in terms of the decoration of dislocations with glissile dislocation loops. During pre-yield irradiation, dislocation decoration is due to the one-dimensional (1D) diffusion of cascade induced self-interstitial (SIA) clusters and their trapping in the stress field of the static grown-in dislocations. During post-yield irradiation and deformation, moving dislocations are decorated by the sweeping of matrix loops. The interaction of dislocations with loops and between loops is discussed as a function of the relevant parameters. On this basis, the kinetics of decoration is treated in terms of fluxes of loops to and reactions with each other in a conceived 2D space of decoration. In this space, loop coalescence, alignment and mutual blocking reactions are characterised by appropriate reaction cross sections. In the kinetic equations for 'dynamic decoration' under deformation, the evolution of the dislocation density is taken into account. Simple solutions of the kinetic equations are discussed. The apparent memory of the system for the pre-yield dose is identified as the result of simultaneous and closely parallel transient evolutions of the cascade damage and the dislocations up to the end of the IRTs. The contributions of dislocation decoration to yield and flow stresses are attributed to the interaction of dislocations with aligned loops temporarily or permanently immobilized

  4. 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

  5. A Splitting Scheme for Solving Reaction-Diffusion Equations Modeling Dislocation Dynamics in Materials Subjected to Cyclic Loading

    Science.gov (United States)

    Pontes, J.; Walgraef, D.; Christov, C. I.

    2010-11-01

    Strain localization and dislocation pattern formation are typical features of plastic deformation in metals and alloys. Glide and climb dislocation motion along with accompanying production/annihilation processes of dislocations lead to the occurrence of instabilities of initially uniform dislocation distributions. These instabilities result into the development of various types of dislocation micro-structures, such as dislocation cells, slip and kink bands, persistent slip bands, labyrinth structures, etc., depending on the externally applied loading and the intrinsic lattice constraints. The Walgraef-Aifantis (WA) (Walgraef and Aifanits, J. Appl. Phys., 58, 668, 1985) model is an example of a reaction-diffusion model of coupled nonlinear equations which describe 0 formation of forest (immobile) and gliding (mobile) dislocation densities in the presence of cyclic loading. This paper discuss two versions of the WA model and focus on a finite difference, second order in time 1-Nicolson semi-implicit scheme, with internal iterations at each time step and a spatial splitting using the Stabilizing, Correction (Christov and Pontes, Mathematical and Computer Modelling, 35, 87, 2002) for solving the model evolution equations in two dimensions. The results of two simulations are presented. More complete results will appear in a forthcoming paper.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. The new CMEMS optimally interpolated sea surface salinity and density reprocessed dataset (1993-2015): validation and preliminary analysis

    Science.gov (United States)

    Droghei, Riccardo; Buongiorno Nardelli, Bruno; Santoleri, Rosalia

    2017-04-01

    Monitoring Sea Surface Density (SSD), Salinity (SSS) and Temperature (SST) allows investigating important aspects of the Earth system dynamics, ranging from global hydrological cycle to ocean thermohaline circulation, with relevant implications on both local/regional, short scale processes, and global climate. Different approaches have been recently proposed to combine in situ measurements and satellite data and provide gap-free SSS at regular spatial and temporal resolution, aiming to resolve also ocean mesoscale. Here, we present a new global dataset of optimally interpolated SSS and SSD maps, based on the multidimensional covariance model proposed by Droghei et al. (2016). The dataset covers the whole period from 1993 to 2015 at ¼°x¼° spatial resolution and weekly sampling, and is presently distributed by the Copernicus Marine Environment Monitorning Service (CMEMS). The technique allows to interpolate in situ salinity and in situ density measurements using satellite sea surface temperature differences as an additional parameter in the optimal estimate. The validation with independent TSG measurements and the analysis of spatial wavenumber spectra show that the multidimensional optimum interpolation (OI) method significantly increases the L4 effective resolution while reducing the errors with respect to more classical aprroaches. A preliminary analysis of global SSS/SSD variability and trends is presented.

  12. Dislocation Dynamics in Al-Li Alloys. Mean Jump Distance and Activation Length of Moving Dislocations

    NARCIS (Netherlands)

    Hosson, J.Th.M. De; Huis in 't Veld, A.; Tamler, H.; Kanert, O.

    1984-01-01

    Pulsed nuclear magnetic resonance proved to be a complementary new technique for the study of moving dislocations in Al-Li alloys. The NMR technique, in combination with transmission electron microscopy and strain-rate change experiments have been applied to study dislocation motion in Al-2.2 wt% Li

  13. Evaluation of traumatic atlantooccipital dislocations.

    Science.gov (United States)

    Lee, C; Woodring, J H; Goldstein, S J; Daniel, T L; Young, A B; Tibbs, P A

    1987-01-01

    The diagnosis of traumatic atlantooccipital dislocation (AOD) from the cross-table lateral radiograph is difficult because of problems in demonstrating the complex anatomy of this area and the intricate radiographic methods used to diagnose AOD. Although CT or polytomography seem to be the most accurate diagnostic methods, it is often the lateral radiograph from which the diagnosis and further decisions are made. To determine both the best radiographic method for diagnosing AOD from the lateral radiograph and the role of CT and tomography in the diagnosis of AOD, the literature was reviewed concerning how the diagnosis of AOD has been obtained. In addition, the Wholey dens-basion line, the Powers ratio, the Dublin method of diagnosing AOD, and measurement of the atlantooccipital joint width were applied to 12 cases of traumatic AOD; and the Wholey dens-basion line and the Powers ratio were determined in 100 normal adults and 50 normal children. An alternative plain radiographic method for diagnosing AOD was developed, called the X-line method. This was the most accurate of the methods tested, correctly diagnosing AOD in 75% of cases. The Wholey dens-basion line and direct measurement of the atlantooccipital joint width were each correct in 50% of cases, the Powers ratio in 33% of cases, and the Dublin method in only 25% of cases. Ultimately, either CT or polytomography should provide the definitive diagnosis. In this regard high-resolution CT with reformatted coronal and sagittal images generated from 2-mm thin axial slices appeared to have the most promise as the first study of choice.

  14. High Temperature Magneto-Elastic Instability of Dislocations in bcc Iron

    International Nuclear Information System (INIS)

    Dudarev, S.; Bullough, R.; Gilbert, M.; Derlet, P.

    2007-01-01

    Full text of publication follows: Density functional calculations show that the low temperature structure of self-interstitial defects in iron is fundamentally different from the structure of self-interstitial defects in all the other bcc metals. The origin of this anomaly is associated with the magnetic part of the cohesive energy of iron, where the Stoner exchange term stabilizes the body centred cubic phase, and where the magnetic part of energy is strongly affected by the large strain associated with the core region of an interstitial defect. At elevated temperatures magnetic excitations erode the stability of the bcc phase, giving rise to the gradual softening of the 110 transverse acoustic phonon modes and to the α-γ bcc-fcc martensitic phase transition occurring at 912 deg. C at normal pressure. Elastic moduli of bcc iron vary as a function of temperature with c' = (C 11 - c 12 )/2 vanishing at the α-γ transition point. This has significant effects on the magnitude of both the elastic interactions between dislocations and other defects in the material and on the intrinsic structural stability of the dislocations and other defects themselves. To evaluate structural stability of defects at elevated temperatures we investigate elastic self-energies of dislocations in the continuum anisotropic elasticity approximation. We also develop atomistic models of dislocations and point defects based on a generalised form of the magnetic potential. By varying the magnetic part of the potential we are able to reproduce the experimentally observed variation of elastic moduli as a function of temperature, and assess relative stability of various types of defect structures. Our analysis shows that, in complete contrast to other straight dislocations, the elastic self-energy of straight 100 edge dislocations actually sharply decreases as we approach the α-γ transition, indicating that this surprising fact is a probable explanation of the frequent observation of the 100

  15. Gravimetric and density profiling using the combination of surface acoustic waves and neutron reflectivity.

    Science.gov (United States)

    Toolan, Daniel T W; Barker, Robert; Gough, Tim; Topham, Paul D; Howse, Jonathan R; Glidle, Andrew

    2017-02-01

    A new approach is described herein, where neutron reflectivity measurements that probe changes in the density profile of thin films as they absorb material from the gas phase have been combined with a Love wave based gravimetric assay that measures the mass of absorbed material. This combination of techniques not only determines the spatial distribution of absorbed molecules, but also reveals the amount of void space within the thin film (a quantity that can be difficult to assess using neutron reflectivity measurements alone). The uptake of organic solvent vapours into spun cast films of polystyrene has been used as a model system with a view to this method having the potential for extension to the study of other systems. These could include, for example, humidity sensors, hydrogel swelling, biomolecule adsorption or transformations of electroactive and chemically reactive thin films. This is the first ever demonstration of combined neutron reflectivity and Love wave-based gravimetry and the experimental caveats, limitations and scope of the method are explored and discussed in detail. Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.

  16. Ethanol decomposition on a Pd(110) surface: a density functional theory investigation.

    Science.gov (United States)

    Guo, Wenyue; Li, Ming; Lu, Xiaoqing; Zhu, Houyu; Li, Yang; Li, Shaoren; Zhao, Lianming

    2013-02-14

    Ethanol decomposition on Pd(110) is comprehensively investigated using self-consistent periodic density functional theory. Geometries and energies for all the intermediates involved are analyzed, and the decomposition network is mapped out to illustrate the reaction mechanism. On Pd(110), the most stable adsorption of the involved species tends to follow the gas-phase bond order rules, wherein C is tetravalent and O is divalent with the missing H atoms replaced by metal atoms. The most likely decomposition pathway of ethanol on Pd(110) is CH(3)CH(2)OH → CH(3)CH(2)O → CH(3)CHO → CH(3)CO → CH(3) + CO → CO + H + CH(4) + C, in which the initial dehydrogenation is the rate-limited step. No C-O scission pathway is identified. Comparing with ethanol decomposition on Pd(111) [Langmuir, 2010, 26, 1879-1888], Pd(110) characterizes relatively high activity and different selectivity. Two crucial factors controlling the variations of reactivity and selectivity from Pd(111) to Pd(110), i.e., the local electronic effect of the metals and the geometrical effect of the relevant transition states, are identified. Four distinct Brønsted-Evans-Polanyi (BEP) relations are identified for the three types of bond scission (C-H, C-O, and C-C) if we consider Pd(111) and Pd(110) as a whole, one for C-H bond scission, one for C-O bond scission, and two for C-C bond scission.

  17. Controlling surface charge and spin density oscillations by Dirac plasmon interaction in thin topological insulators

    Science.gov (United States)

    Poyli, M. Ameen; Hrtoň, M.; Nechaev, I. A.; Nikitin, A. Y.; Echenique, P. M.; Silkin, V. M.; Aizpurua, J.; Esteban, R.

    2018-03-01

    Thin topological insulator (TI) films support optical and acoustic plasmonic modes characterized by effective net charge or net spin density, respectively. We combine many-body and electromagnetic calculations to study how these modes can be selectively excited at films and nanodisks at infrared and THz frequencies. We first discuss the excitation of propagating plasmons in a thin film by a point dipolar source. We emphasize how changing the distance between the dipolar source and the film allows us to control the relative strength of the acoustic and optical plasmons and thus to excite net-spin or net-charge waves on demand. The acoustic and optical modes in a nanodisk structure can be efficiently tuned by changing the size of the disk or by applying electrostatic gating. Furthermore, these modes can be confined to regions of dimensions much smaller than the wavelength. The control of the excitation of acoustic and optical modes indicates that thin topological insulators are a promising system to manipulate the spin and charge properties of the plasmonic response, with potential applications in fast, compact, and electrically-controlled spintronic devices.

  18. Density functional study of hypophosphite adsorption on Ni (1 1 1) and Cu (1 1 1) surfaces

    International Nuclear Information System (INIS)

    Zeng Yue; Liu Shubin; Ou Lihui; Yi Jianlong; Yu Shanci; Wang Huixian; Xiao Xiaoming

    2006-01-01

    Surface structures and electronic properties of hypophosphite, H 2 PO 2 - , molecularly adsorbed on Ni(1 1 1) and Cu(1 1 1) surfaces are investigated in this work by density functional theory at B3LYP/6-31++g(d, p) level. We employ a four-metal-atom cluster as the simplified model for the surface and have fully optimized the geometry and orientation of H 2 PO 2 - on the metal cluster. Six stable orientations have been discovered on both Ni (1 1 1) and Cu (1 1 1) surfaces. The most stable orientation of H 2 PO 2 - was found to have its two oxygen atoms interact the surface with two P-O bonds pointing downward. Results of the Mulliken population analysis showed that the back donation from 3d orbitals of the transition metal substrate to the unfilled 3d orbital of the phosphorus atom in H 2 PO 2 - and 4s orbital's acceptance of electron donation from one lone pair of the oxygen atom in H 2 PO 2 - play very important roles in the H 2 PO 2 - adsorption on the transition metals. The averaged electron configuration of Ni in Ni 4 cluster is 4s 0.63 4p 0.02 3d 9.35 and that of Cu in Cu 4 cluster is 4s 1.00 4p 0.03 3d 9.97 . Because of this subtle difference of electron configuration, the adsorption energy is larger on the Ni surface than on the Cu surface. The amount of charge transfers due to above two donations is larger from H 2 PO 2 - to the Ni surface than to the Cu surface, leading to a more positively charged P atom in Ni n H 2 PO 2 - than in Cu n H 2 PO 2 - . These results indicate that the phosphorus atom in Ni n H 2 PO 2 - complex is easier to be attacked by a nucleophile such as OH - and subsequent oxidation of H 2 PO 2 - can take place more favorably on Ni substrate than on Cu substrate

  19. Au-Nano-particle Deposition on alumina surfaces for environmental application-a density functional study

    International Nuclear Information System (INIS)

    Chatterjee, Abhijit

    2009-01-01

    Full text: It has been found that nanometer size gold particles on different oxide supports can act as catalysts, suggestions include quantum size effects, availability of low coordinated sites, and strain or combined effects of the gold particles and the oxide support. From photo dissociation spectroscopy and theory it has been inferred that the 2D / 3D structural transition occurs between five and seven atoms depending on charge state neutrals and singly positively charged ions. Here we will look into the interaction of gold particles over different sites of the aluminum -oxide surface to tune the catalytic activity of the novel material using first principle periodic calculations and compare them with the reactivity index to formulate a priori rule for metal cluster interaction. The catalytic application is aimed to CO adsorption type reactions for a greener environment. (author)

  20. Hybrid Dislocated Control and General Hybrid Projective Dislocated Synchronization for Memristor Chaotic Oscillator System

    Directory of Open Access Journals (Sweden)

    Junwei Sun

    2014-01-01

    Full Text Available Some important dynamical properties of the memristor chaotic oscillator system have been studied in the paper. A novel hybrid dislocated control method and a general hybrid projective dislocated synchronization scheme have been realized for memristor chaotic oscillator system. The paper firstly presents hybrid dislocated control method for stabilizing chaos to the unstable equilibrium point. Based on the Lyapunov stability theorem, general hybrid projective dislocated synchronization has been studied for the drive memristor chaotic oscillator system and the same response memristor chaotic oscillator system. For the different dimensions, the memristor chaotic oscillator system and the other chaotic system have realized general hybrid projective dislocated synchronization. Numerical simulations are given to show the effectiveness of these methods.