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Sample records for predicted metallic crystalline

  1. Crystalline structure of metals

    International Nuclear Information System (INIS)

    Holas, A.

    1972-01-01

    An attempt is made to find the crystalline structure of metals on the basis of the existing theory of metals. The considerations are limited to the case of free crystals, that is, not subjected to any stresses and with T=0. The energy of the crystal lattice has been defined and the dependence of each term on structures and other properties of metals has been described. The energy has been used to find the values of crystalline structure parameters as the values at which the energy has an absolute minimum. The stability of the structure has been considered in cases of volume changes and shearing deformations. A semiqualitative description has been obtained which explains characteristic properties of one-electron metals. (S.B.)

  2. Mass transport in non crystalline metallic alloys

    International Nuclear Information System (INIS)

    Limoge, Y.

    1986-08-01

    In order to improve our understanding of mass transport in non crystalline metallic alloys we have developed indirect studies of diffusion based on electron irradiation and hydrostatic pressure effects upon crystallization. In a first part we present the models of crystallization which are used, then we give the experimental results. The main point is the first experimental measurement of the activation volume for diffusion in a metallic glass: the value of which is roughly one atomic volume. We show also recent quantitative results concerning radiation enhanced diffusion in metallic glasses (FeNi) 8 (PB) 2 and Ni 6 Nb 4 . In a last part we discuss the atomic model needed to explain our results

  3. Crystalline insoluble acid salts of tetravalent metals

    International Nuclear Information System (INIS)

    Alberti, G.; Bernasconi, M.G.; Casciola, M.; Costantino, U.

    1980-01-01

    Several titration curves of crystalline acid salts of tetravalent metals show an evident decrease in the pH of the supernatant solution with an increasing addition of metal hydroxide. This phenomenon, very unusual for common organic ion-exchangers, seems to be quite general for inorganic ion-exchangers with layered structure of α-type. In order to throw light on this phenomenon, a detailed investigation was carried out on the titration curves of α-Zr(HPO 4 ) 2 .H 2 O with various metal hydroxides, particularly KOH. To obtain the presence of a distinct minimum in the titration curve, three conditions seem to be necessary: (1) high activation energy for H + /Msup(Z+) exchange (which, in turn, depends on the relative size of Msup(Z+) and size of the windows connecting the cavities), (2) formation of solid solution having high M-content and (3) formation of a phase, with a large inter-layer distance, in the external parts of the crystals. This last point is particularly important since the enlargement of the external part of the crystals lowers the activation energy for the exchange of large cations. Thus, once started, the exchange can take place at lower pH' values. (author)

  4. Design of multi materials combining crystalline and amorphous metallic alloys

    International Nuclear Information System (INIS)

    Volland, A.; Ragani, J.; Liu, Y.; Gravier, S.; Suéry, M.; Blandin, J.J.

    2012-01-01

    Highlights: ► Elaboration of multi materials associating metallic glasses and conventional crystalline alloys by co-deformation performed at temperatures close to the glass transition temperature of the metallic glasses. ► Elaboration of filamentary metal matrix composites with a core in metallic glass by co extrusion. ► Sandwich structures produced by co-pressing. ► Detection of atomic diffusion from the glass to the crystalline alloys during the processes. ► Good interfaces between the metallic glasses and the crystalline alloys, as confirmed by mechanical characterisation. - Abstract: Multi materials, associating zirconium based bulk metallic glasses and crystalline metallic alloys like magnesium alloys or copper are elaborated by co-deformation processing performed in the supercooled liquid regions (SLR) of the bulk metallic glasses. Two processes are investigated: co-extrusion and co-pressing. In the first case, filamentary composites with various designs can be produced whereas in the second case sandwich structures are obtained. The experimental window (temperature, time) in which processing can be carried out is directly related to the crystallisation resistance of the glass which requires getting information about the crystallisation conditions in the selected metallic glasses. Thermoforming windows are identified for the studied BMGs by thermal analysis and compression tests in their SLR. The mechanical properties of the produced multi materials are investigated thanks to specifically developed mechanical devices and the interfaces between the amorphous and the crystalline alloys are characterised.

  5. Spectral descriptors for bulk metallic glasses based on the thermodynamics of competing crystalline phases

    OpenAIRE

    Perim, Eric; Lee, Dongwoo; Liu, Yanhui; Toher, Cormac; Gong, Pan; Li, Yanglin; Simmons, W. Neal; Levy, Ohad; Vlassak, Joost J.; Schroers, Jan; Curtarolo, Stefano

    2016-01-01

    Metallic glasses have attracted considerable interest in recent years due to their unique combination of superb properties and processability. Predicting bulk metallic glass formers from known parameters remains a challenge and the search for new systems is still performed by trial and error. It has been speculated that some sort of "confusion" during crystallization of the crystalline phases competing with glass formation could play a key role. Here, we propose a heuristic descriptor quantif...

  6. Investigation of Partially Crystalline Zr77Ni23 Metallic Glass

    Directory of Open Access Journals (Sweden)

    Amra Salčinović Fetić

    2016-08-01

    Full Text Available This paper presents the results of an extensive research of partially crystalline Zr77Ni23 metallic glass (indicated numbers refer to atomic percentages. The partially crystalline Zr77Ni23 samples were prepared by melt-spinning using a device constructed in the Metal Physics Laboratory, Faculty of Science in Sarajevo. XRD pattern shows crystalline peaks which correspond to an orthorhombic structure of Zr3Ni superimposed on an amorphous pattern. Homogeneity and chemical composition were investigated using scanning electron microscopy (SEM and energy-dispersive X-ray spectroscopy (EDX. Crystallization was studied by differential scanning calorimetry (DSC. DSC analysis indicated a simple thermally activated process. Overall activation energy of the crystallization was calculated using Kissinger's model for nonisothermal process and compared with those given by the Augis-Bennett model. By monitoring of the electrical resistance in the temperature range 80 – 270 K a small and negative thermal coefficient of electrical resistance was observed. This means that electrical resistance varies slightly with temperature and it makes this metallic glass suitable for application in electronic circuits for which this property is an important requirement.

  7. Halide based MBE of crystalline metals and oxides

    Energy Technology Data Exchange (ETDEWEB)

    Greenlee, Jordan D.; Calley, W. Laws; Henderson, Walter; Doolittle, W. Alan [Georgia Institute of Technology, School of Electrical and Computer Engineering, Atlanta, Georgia (United States)

    2012-02-15

    A halide based growth chemistry has been demonstrated which can deliver a range of transition metals using low to moderate effusion cell temperatures (30-700 C) even for high melting point metals. Previously, growth with transition metal species required difficult to control electron beam or impurity inducing metal organic sources. Both crystalline oxide and metal films exhibiting excellent crystal quality are grown using this halide-based growth chemistry. Films are grown using a plasma assisted Molecular Beam Epitaxy (MBE) system with metal-chloride precursors. Crystalline niobium, cobalt, iron, and nickel were grown using this chemistry but the technology can be generalized to almost any metal for which a chloride precursor is available. Additionally, the oxides LiNbO{sub 3} and LiNbO{sub 2} were grown with films exhibiting X-ray diffraction (XRD) rocking curve full-widths at half maximum of 150 and 190 arcseconds respectively. LiNbO{sub 2} films demonstrate a memristive response due to the rapid movement of lithium in the layered crystal structure. The rapid movement of lithium ions in LiNbO{sub 2} memristors is characterized using impedance spectroscopy measurements. The impedance spectroscopy measurements suggest an ionic current of.1 mA for a small drive voltage of 5 mV AC or equivalently an ionic current density of {proportional_to}87 A/cm{sup 2}. This high ionic current density coupled with low charge transfer resistance of {proportional_to}16.5 {omega} and a high relaxation frequency (6.6 MHz) makes this single crystal material appealing for battery applications in addition to memristors. (copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  8. Alloy with metallic glass and quasi-crystalline properties

    Science.gov (United States)

    Xing, Li-Qian; Hufnagel, Todd C.; Ramesh, Kaliat T.

    2004-02-17

    An alloy is described that is capable of forming a metallic glass at moderate cooling rates and exhibits large plastic flow at ambient temperature. Preferably, the alloy has a composition of (Zr, Hf).sub.a Ta.sub.b Ti.sub.c Cu.sub.d Ni.sub.e Al.sub.f, where the composition ranges (in atomic percent) are 45.ltoreq.a.ltoreq.70, 3.ltoreq.b.ltoreq.7.5, 0.ltoreq.c.ltoreq.4, 3.ltoreq.b+c.ltoreq.10, 10.ltoreq.d.ltoreq.30, 0.ltoreq.e.ltoreq.20, 10.ltoreq.d+e.ltoreq.35, and 5.ltoreq.f.ltoreq.15. The alloy may be cast into a bulk solid with disordered atomic-scale structure, i.e., a metallic glass, by a variety of techniques including copper mold die casting and planar flow casting. The as-cast amorphous solid has good ductility while retaining all of the characteristic features of known metallic glasses, including a distinct glass transition, a supercooled liquid region, and an absence of long-range atomic order. The alloy may be used to form a composite structure including quasi-crystals embedded in an amorphous matrix. Such a composite quasi-crystalline structure has much higher mechanical strength than a crystalline structure.

  9. Single crystalline metal films as substrates for graphene growth

    Energy Technology Data Exchange (ETDEWEB)

    Zeller, Patrick; Henss, Ann-Kathrin; Wintterlin, Joost [Department Chemie, Ludwig-Maximilians-Universitaet Muenchen (Germany); Weinl, Michael; Schreck, Matthias [Institut fuer Physik, Universitaet Augsburg (Germany); Speck, Florian; Ostler, Markus [Lehrstuhl fuer Technische Physik, Universitaet Erlangen-Nuernberg, Erlangen (Germany); Institut fuer Physik, Technische Universitaet Chemnitz (Germany); Seyller, Thomas [Institut fuer Physik, Technische Universitaet Chemnitz (Germany)

    2017-11-15

    Single crystalline metal films deposited on YSZ-buffered Si(111) wafers were investigated with respect to their suitability as substrates for epitaxial graphene. Graphene was grown by CVD of ethylene on Ru(0001), Ir(111), and Ni(111) films in UHV. For analysis a variety of surface science methods were used. By an initial annealing step the surface quality of the films was strongly improved. The temperature treatments of the metal films caused a pattern of slip lines, formed by thermal stress in the films, which, however, did not affect the graphene quality and even prevented wrinkle formation. Graphene was successfully grown on all three types of metal films in a quality comparable to graphene grown on bulk single crystals of the same metals. In the case of the Ni(111) films the originally obtained domain structure of rotational graphene phases could be transformed into a single domain by annealing. This healing process is based on the control of the equilibrium between graphene and dissolved carbon in the film. For the system graphene/Ni(111) the metal, after graphene growth, could be removed from underneath the epitaxial graphene layer by a pure gas phase reaction, using the reaction of CO with Ni to give gaseous Ni(CO){sub 4}. (copyright 2017 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  10. Ultrafast rotation in an amphidynamic crystalline metal organic framework.

    Science.gov (United States)

    Vogelsberg, Cortnie S; Uribe-Romo, Fernando J; Lipton, Andrew S; Yang, Song; Houk, K N; Brown, Stuart; Garcia-Garibay, Miguel A

    2017-12-26

    Amphidynamic crystals are an emergent class of condensed phase matter designed with a combination of lattice-forming elements linked to components that display engineered dynamics in the solid state. Here, we address the design of a crystalline array of molecular rotors with inertial diffusional rotation at the nanoscale, characterized by the absence of steric or electronic barriers. We solved this challenge with 1,4-bicyclo[2.2.2]octane dicarboxylic acid (BODCA)-MOF, a metal-organic framework (MOF) built with a high-symmetry bicyclo[2.2.2]octane dicarboxylate linker in a Zn 4 O cubic lattice. Using spin-lattice relaxation 1 H solid-state NMR at 29.49 and 13.87 MHz in the temperature range of 2.3-80 K, we showed that internal rotation occurs in a potential with energy barriers of 0.185 kcal mol -1 These results were confirmed with 2 H solid-state NMR line-shape analysis and spin-lattice relaxation at 76.78 MHz obtained between 6 and 298 K, which, combined with molecular dynamics simulations, indicate that inertial diffusional rotation is characterized by a broad range of angular displacements with no residence time at any given site. The ambient temperature rotation of the bicyclo[2.2.2]octane (BCO) group in BODCA-MOF constitutes an example where engineered rotational dynamics in the solid state are as fast as they would be in a high-density gas or in a low-density liquid phase.

  11. Ultrafast rotation in an amphidynamic crystalline metal organic framework

    Energy Technology Data Exchange (ETDEWEB)

    Vogelsberg, Cortnie S.; Uribe-Romo, Fernando J.; Lipton, Andrew S.; Yang, Song; Houk, K. N.; Brown, Stuart; Garcia-Garibay, Miguel A.

    2017-12-11

    Amphidynamic crystals are an emergent class of condensed phase matter designed with a combination of lattice-forming elements linked to components that display engineered dynamics in the solid state. Here, we address the design of a crystalline array of molecular rotors with inertial diffusional rotation at the nanoscale, characterized by the absence of steric or electronic barriers. We solved this challenge with 1,4-bicyclo[2.2.2]octane dicarboxylic acid (BODCA)-MOF, a metal-organic framework (MOF) built with a high-symmetry bicyclo[2.2.2]octane dicarboxylate linker in a Zn4O cubic lattice. Using spin-lattice relaxation 1H solid-state NMR at 29.49 and 13.87 MHz in the temperature range of 2.3–80 K, we showed that internal rotation occurs in a potential with energy barriers of 0.185 kcal mol-1. These results were confirmed with 2H solid-state NMR line-shape analysis and spin-lattice relaxation at 76.78 MHz obtained between 6 and 298 K, which, combined with molecular dynamics simulations, indicate that inertial diffusional rotation is characterized by a broad range of angular displacements with no residence time at any given site. The ambient temperature rotation of the bicyclo[2.2.2]octane (BCO) group in BODCA-MOF constitutes an example where engineered rotational dynamics in the solid state are as fast as they would be in a high-density gas or in a low-density liquid phase.

  12. Development of shear bands in amorphous-crystalline metallic alloys

    International Nuclear Information System (INIS)

    Pozdnyakov, V.A.

    2004-01-01

    A theoretical study is made into conditions of shear band evolution in amorphous-crystalline alloys with various morphological types of structural constituents. The condition of shear band evolution in thin amorphous alloys in the interior of the crystalline matrix is obtained. It is shown that a scale effect exists which manifests itself in suppression of the process of localized plastic flow with amorphous alloy thickness decreasing down to the limit. The analysis of the condition for shear band evolution in an amorphous alloy with nanocrystalline inclusions is accomplished. The relationship of a critical stress of shear band evolution to a volume fraction of disperse crystal inclusions is obtained. A consideration is also given to the evolution of shear bands in the material containing amorphous and crystalline areas of micro meter size. For the alloy with the structure of this type conditions for propagation of localized flows by a relay race type mechanism are determined [ru

  13. Bacterial adhesion on amorphous and crystalline metal oxide coatings

    International Nuclear Information System (INIS)

    Almaguer-Flores, Argelia; Silva-Bermudez, Phaedra; Galicia, Rey; Rodil, Sandra E.

    2015-01-01

    Several studies have demonstrated the influence of surface properties (surface energy, composition and topography) of biocompatible materials on the adhesion of cells/bacteria on solid substrates; however, few have provided information about the effect of the atomic arrangement or crystallinity. Using magnetron sputtering deposition, we produced amorphous and crystalline TiO 2 and ZrO 2 coatings with controlled micro and nanoscale morphology. The effect of the structure on the physical–chemical surface properties was carefully analyzed. Then, we studied how these parameters affect the adhesion of Escherichia coli and Staphylococcus aureus. Our findings demonstrated that the nano-topography and the surface energy were significantly influenced by the coating structure. Bacterial adhesion at micro-rough (2.6 μm) surfaces was independent of the surface composition and structure, contrary to the observation in sub-micron (0.5 μm) rough surfaces, where the crystalline oxides (TiO 2 > ZrO 2 ) surfaces exhibited higher numbers of attached bacteria. Particularly, crystalline TiO 2 , which presented a predominant acidic nature, was more attractive for the adhesion of the negatively charged bacteria. The information provided by this study, where surface modifications are introduced by means of the deposition of amorphous or crystalline oxide coatings, offers a route for the rational design of implant surfaces to control or inhibit bacterial adhesion. - Highlights: • Amorphous (a) and crystalline (c) TiO 2 and ZrO 2 coatings were deposited. • The atomic ordering influences the coatings surface charge and nano-topography. • The atomic ordering modifies the bacterial adhesion for the same surface chemistry. • S. aureus adhesion was lower on a-TiO 2 and a-ZrO 2 than on their c-oxide counterpart. • E. coli adhesion on a-TiO 2 was lower than on the c-TiO 2

  14. Bacterial adhesion on amorphous and crystalline metal oxide coatings

    Energy Technology Data Exchange (ETDEWEB)

    Almaguer-Flores, Argelia [Facultad de Odontología, División de Estudios de Posgrado e Investigación, Universidad Nacional Autónoma de México, Circuito exterior s/n, Ciudad Universitaria, 04510 México D.F. (Mexico); Silva-Bermudez, Phaedra, E-mail: suriel21@yahoo.com [Unidad de Ingeniería de Tejidos, Terapia Celular y Medicina Regenerativa, Instituto Nacional de Rehabilitación, Calzada México-Xochimilco No. 289, Col. Arenal de Guadalupe, 14389 México D.F. (Mexico); Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, 04510 México D.F. (Mexico); Galicia, Rey; Rodil, Sandra E. [Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, 04510 México D.F. (Mexico)

    2015-12-01

    Several studies have demonstrated the influence of surface properties (surface energy, composition and topography) of biocompatible materials on the adhesion of cells/bacteria on solid substrates; however, few have provided information about the effect of the atomic arrangement or crystallinity. Using magnetron sputtering deposition, we produced amorphous and crystalline TiO{sub 2} and ZrO{sub 2} coatings with controlled micro and nanoscale morphology. The effect of the structure on the physical–chemical surface properties was carefully analyzed. Then, we studied how these parameters affect the adhesion of Escherichia coli and Staphylococcus aureus. Our findings demonstrated that the nano-topography and the surface energy were significantly influenced by the coating structure. Bacterial adhesion at micro-rough (2.6 μm) surfaces was independent of the surface composition and structure, contrary to the observation in sub-micron (0.5 μm) rough surfaces, where the crystalline oxides (TiO{sub 2} > ZrO{sub 2}) surfaces exhibited higher numbers of attached bacteria. Particularly, crystalline TiO{sub 2}, which presented a predominant acidic nature, was more attractive for the adhesion of the negatively charged bacteria. The information provided by this study, where surface modifications are introduced by means of the deposition of amorphous or crystalline oxide coatings, offers a route for the rational design of implant surfaces to control or inhibit bacterial adhesion. - Highlights: • Amorphous (a) and crystalline (c) TiO{sub 2} and ZrO{sub 2} coatings were deposited. • The atomic ordering influences the coatings surface charge and nano-topography. • The atomic ordering modifies the bacterial adhesion for the same surface chemistry. • S. aureus adhesion was lower on a-TiO{sub 2} and a-ZrO{sub 2} than on their c-oxide counterpart. • E. coli adhesion on a-TiO{sub 2} was lower than on the c-TiO{sub 2}.

  15. Preparation and use of crystalline bis-monoorganic phosphonate and phosphate salts of tetravalent metals

    Science.gov (United States)

    Maya, L.

    1980-06-26

    A method of preparing and using the crystalline organic derivatives of the tetravalent metal phosphates and phosphonates provides for the contacting of an aqueous solution of a metal nitrate, with a solution of an organophosphorus acid for a period of time at room temperature that is sufficient for the formation of a metal phosphate product, and thereafter recovering said product. According to the invention, the product of the disclosed process is used in effecting analytical separations, such as ion exchange and chromatography.

  16. Crystalline and amorphous rare-earth metallic compounds

    International Nuclear Information System (INIS)

    Burzo, E.

    1975-01-01

    During the last years the study of magnetic behaviour of rare-earth (or yttrium) compounds with cobalt and iron has growth of interest. This interest of justified by a large area of experimental and theoretical problems coming into being in the study of some rare-earth materials as well as in their technical applications. In the last three years a great number of new rare earth materials were studied and also new models explaining the magnetic behaviour of these systems have been used. In this paper we refer especially to some typical systems in order to analyse the magnetic behaviour of iron and cobalt and also the part played by the magnetic interactions in the values of the cobalt or iron moments. The model used will be generally the molecular field model. In the second chapter we present comparatively the structure of crystalline and amorphous compounds for further correlation with the magnetic properties. In chapter III we analyse the magnetic interactions in some crystalline and amorphous rare-earth alloys. Finally, we exemplify the ways in which we ensure better requried characteristics by the technical utilizations of these materials. These have in view the modifications of the magnetic interactions and are closely related with the analysis made in chapter III

  17. Learning structure-property relationship in crystalline materials: A study of lanthanide-transition metal alloys

    Science.gov (United States)

    Pham, Tien-Lam; Nguyen, Nguyen-Duong; Nguyen, Van-Doan; Kino, Hiori; Miyake, Takashi; Dam, Hieu-Chi

    2018-05-01

    We have developed a descriptor named Orbital Field Matrix (OFM) for representing material structures in datasets of multi-element materials. The descriptor is based on the information regarding atomic valence shell electrons and their coordination. In this work, we develop an extension of OFM called OFM1. We have shown that these descriptors are highly applicable in predicting the physical properties of materials and in providing insights on the materials space by mapping into a low embedded dimensional space. Our experiments with transition metal/lanthanide metal alloys show that the local magnetic moments and formation energies can be accurately reproduced using simple nearest-neighbor regression, thus confirming the relevance of our descriptors. Using kernel ridge regressions, we could accurately reproduce formation energies and local magnetic moments calculated based on first-principles, with mean absolute errors of 0.03 μB and 0.10 eV/atom, respectively. We show that meaningful low-dimensional representations can be extracted from the original descriptor using descriptive learning algorithms. Intuitive prehension on the materials space, qualitative evaluation on the similarities in local structures or crystalline materials, and inference in the designing of new materials by element substitution can be performed effectively based on these low-dimensional representations.

  18. Production of crystalline refractory metal oxides containing colloidal metal precipitates and useful as solar-effective absorbers

    Science.gov (United States)

    Narayan, Jagdish; Chen, Yok

    1983-01-01

    This invention is a new process for producing refractory crystalline oxides having improved or unusual properties. The process comprises the steps of forming a doped-metal crystal of the oxide; exposing the doped crystal in a bomb to a reducing atmosphere at superatmospheric pressure and a temperature effecting precipitation of the dopant metal in the crystal lattice of the oxide but insufficient to effect net diffusion of the metal out of the lattice; and then cooling the crystal. Preferably, the cooling step is effected by quenching. The process forms colloidal precipitates of the metal in the oxide lattice. The process may be used, for example, to produce thermally stable black MgO crystalline bodies containing magnetic colloidal precipitates consisting of about 99% Ni. The Ni-containing bodies are solar-selective absorbers, having a room-temperature absorptivity of about 0.96 over virtually all of the solar-energy spectrum and exhibiting an absorption edge in the region of 2 .mu.m. The process parameters can be varied to control the average size of the precipitates. The process can produce a black MgO crystalline body containing colloidal Ni precipitates, some of which have the face-centered-cubic structure and others of which have the body-centered cubic structure. The products of the process are metal-precipitate-containing refractory crystalline oxides which have improved or unique optical, mechanical, magnetic, and/or electronic properties.

  19. Adverse reaction to metal debris with concomitant incidental crystalline arthropathy in hip arthroplasty

    Directory of Open Access Journals (Sweden)

    Edward J. Testa, BS

    2017-03-01

    Full Text Available Adverse reaction to metal debris (ARMD is a known cause of failed metal in hip arthroplasty. Diagnosis of this type of prosthesis failure may be difficult, and the hallmark is an abnormally elevated serum cobalt level. Concomitant diagnoses may also be present, such as infection, instability, and loosening, and this may confuse interpretation of abnormal laboratories. We present here, for the first time, 2 patients with ARMD and crystalline arthropathy. In each case, the patient chose surgery for ARMD, with resolution of symptoms and no recurrence of the crystalline arthropathy. We present these cases to alert the orthopaedist that crystalline arthropathy may be present at the same time as ARMD, but is likely not the primary cause of symptoms.

  20. Thermoelectric Performance Enhancement by Surrounding Crystalline Semiconductors with Metallic Nanoparticles

    Science.gov (United States)

    Kim, Hyun-Jung; King, Glen C.; Park, Yeonjoon; Lee, Kunik; Choi, Sang H.

    2011-01-01

    Direct conversion of thermal energy to electricity by thermoelectric (TE) devices may play a key role in future energy production and utilization. However, relatively poor performance of current TE materials has slowed development of new energy conversion applications. Recent reports have shown that the dimensionless Figure of Merit, ZT, for TE devices can be increased beyond the state-of-the-art level by nanoscale structuring of materials to reduce their thermal conductivity. New morphologically designed TE materials have been fabricated at the NASA Langley Research Center, and their characterization is underway. These newly designed materials are based on semiconductor crystal grains whose surfaces are surrounded by metallic nanoparticles. The nanoscale particles are used to tailor the thermal and electrical conduction properties for TE applications by altering the phonon and electron transport pathways. A sample of bismuth telluride decorated with metallic nanoparticles showed less thermal conductivity and twice the electrical conductivity at room temperature as compared to pure Bi2Te3. Apparently, electrons cross easily between semiconductor crystal grains via the intervening metallic nanoparticle bridges, but phonons are scattered at the interfacing gaps. Hence, if the interfacing gap is larger than the mean free path of the phonon, thermal energy transmission from one grain to others is reduced. Here we describe the design and analysis of these new materials that offer substantial improvements in thermoelectric performance.

  1. Damage generation by electronic excitations in crystalline metals

    International Nuclear Information System (INIS)

    Dunlop, A.; Lesueur, D.

    1992-01-01

    This paper will give a rapid overview of the main experimental results concerning the effects of high electronic energy deposition in metallic targets and present a tentative model based on the Coulomb explosion mechanism. More detailed reviews have been made recently concerning both the experiments and the theoretical model. High levels of localized energy deposition in electronic excitation are easily obtained using GeV heavy ions which during their slowing-down typically transfer a few keV/A to the electronic system of the target and a few eV/A in elastic collisions with target nuclei. In insulators and organic materials, it is well-known that both slowing-down processes contribute to damage creation, whereas in metals it has been claimed for a long time that the sole nuclear collisions are involved in damage processes. Although this last assertion remains true for some metals such as Cu, Ag, W, Cu 3 Au...[2], high levels of electronic excitation can induce a partial annealing of the defects resulting from nuclear collisions in Fe, Ni, Nb, Pt..., lead to additional defect creation in Fe, Co, Zr, Ti...[2] or even to phase transformations in NiZr 2 [5], Ni 3 B [6], NiTi [7], Ti [8]... In the following, we shall only focus on the last two effects. (author). 15 refs

  2. Predicting dietborne metal toxicity from metal influxes

    Science.gov (United States)

    Croteau, M.-N.; Luoma, S.N.

    2009-01-01

    Dietborne metal uptake prevails for many species in nature. However, the links between dietary metal exposure and toxicity are not well understood. Sources of uncertainty include the lack of suitable tracers to quantify exposure for metals such as copper, the difficulty to assess dietary processes such as food ingestion rate, and the complexity to link metal bioaccumulation and effects. We characterized dietborne copper, nickel, and cadmium influxes in a freshwater gastropod exposed to diatoms labeled with enriched stable metal isotopes. Metal influxes in Lymnaea stagnalis correlated linearly with dietborne metal concentrations over a range encompassing most environmental exposures. Dietary Cd and Ni uptake rate constants (kuf) were, respectively, 3.3 and 2.3 times higher than that for Cu. Detoxification rate constants (k detox) were similar among metals and appeared 100 times higher than efflux rate constants (ke). Extremely high Cu concentrations reduced feeding rates, causing the relationship between exposure and influx to deviate from linearity; i.e., Cu uptake rates leveled off between 1500 and 1800 nmol g-1 day-1. L. stagnalis rapidly takes up Cu, Cd, and Ni from food but detoxifies the accumulated metals, instead of reducing uptake or intensifying excretion. Above a threshold uptake rate, however, the detoxification capabilities of L. stagnalis are overwhelmed.

  3. The influence of metal Mg on micro-morphology and crystallinity of spherical hexagonal boron nitride

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Ning, E-mail: zhangning5832@163.com; Liu, Huan; Kan, Hongmin; Wang, Xiaoyang; Long, Haibo; Zhou, Yonghui

    2015-08-15

    Highlights: • The action mechanism of Mg to the synthesis of spherical BN was explored. • The influence of Mg content on the crystallinity of h-BN powders was studied. • Even if not added any template, the spherical h-BN could be prepared. - Abstract: This search used the boric acid and borax as a source of boron, urea as a nitrogen source, Mg as metal catalyst, and thus prepared different micro-morphology and crystallinity hexagonal boron nitride powders under a flowing ammonia atmosphere at a nitriding temperature of 750 °C. The effect of Mg content on the crystallinity and micro-morphology of hexagonal boron nitride powders was studied, and the Mg action mechanism was explored. Without the added surfactant, the graphitization index (GI) was 6.87, and the diameter of the spherical h-BN was bigger. When the added Mg were 0.1 g, 0.3 g, 0.5 g and 0.7 g, the (GI) decreased to 6.04, 5.67, 4.62 and 4.84, respectively. When the Mg content was higher (0.9 g), GI value increased rapidly, and the crystallinity became bad. When the Mg content was 0.5 g, the dispersion of h-BN powders was at its optimum and refinement apparently, and the crystallinity at its highest.

  4. Directional and short-range ordering kinetics in metallic alloys, crystalline and amorphous

    International Nuclear Information System (INIS)

    Hillairet, J.

    1985-01-01

    This presentation describes the methods (resistometric and anelastic) based on analysis of stress-induced directional ordering and short-range ordering and their application to the study of metallic alloys, crystalline and amorphous. It focuses on the determination of the atomic mobility and point defect properties. It discusses also the structural information which can be gained by Zener relaxation studies about the order-disorder transition and self-induced directional ordering phenomena

  5. Second amorphous-to-crystalline phase transformation in Cu60Ti20Zr20 bulk metallic glass

    DEFF Research Database (Denmark)

    Cao, Q.P.; Li, J.F.; Zhang, P.N.

    2007-01-01

    The second amorphous-to-crystalline phase transformation in Cu60Ti20Zr20 bulk metallic glass was investigated by differential scanning calorimetry and x-ray diffractometry. The difference of the Gibbs free energies between the amorphous phase and the crystalline products during the transformation...

  6. Precise Ab-initio prediction of terahertz vibrational modes in crystalline systems

    DEFF Research Database (Denmark)

    Jepsen, Peter Uhd; Clark, Stewart J.

    2007-01-01

    We use a combination of experimental THz time-domain spectroscopy and ab-initio density functional perturbative theory to accurately predict the terahertz vibrational spectrum of molecules in the crystalline phase. Our calculations show that distinct vibrational modes found in solid-state materials...

  7. Structure of Cu-Ti brazing filler metal in amorphous and crystalline states

    Energy Technology Data Exchange (ETDEWEB)

    Maksymova, S; Khorunov, V [Paton Electric Welding Institute, NASU, 11 Bozhenko Str., Kyiv, 03680 (Ukraine); Zelinskaya, G [G.V. Kurdyumov Institute of Metal Physics, NASU, Kyiv, 03142 (Ukraine)], E-mail: maksymova@paton.kiev.ua

    2008-02-15

    Structure, chemical homogeneity and phase composition of rapidly quenched ribbons of brazing filler metal Ti{sub 57}Cu{sub 43} were investigated. The ribbons were found to be amorphous. The alloy components are uniformly distributed along the thickness of the strip. High-temperature differential thermal analysis was used to determine temperature ranges of the ribbons crystallization. X-ray diffraction analysis was performed to study phase composition of the rapidly quenched ribbons in the initial state and after their isothermal annealing. Two crystalline phases - {gamma}-CuTi and CuTi{sub 3} being identified in the latter case.

  8. A Transition Metal-Binding, Trimeric βγ-Crystallin from Methane-Producing Thermophilic Archaea, Methanosaeta thermophila.

    Science.gov (United States)

    Srivastava, Shanti Swaroop; Jamkhindikar, Aditya Anand; Raman, Rajeev; Jobby, Maroor K; Chadalawada, Swathi; Sankaranarayanan, Rajan; Sharma, Yogendra

    2017-03-07

    βγ-Crystallins are important constituents of the vertebrate eye lens, whereas in microbes, they are prevalent as Ca 2+ -binding proteins. In archaea, βγ-crystallins are conspicuously confined to two methanogens, viz., Methanosaeta and Methanosarcina. One of these, i.e., M-crystallin from Methanosarcina acetivorans, has been shown to be a typical Ca 2+ -binding βγ-crystallin. Here, with the aid of a high-resolution crystal structure and isothermal titration calorimetry, we report that "Methallin", a βγ-crystallin from Methanosaeta thermophila, is a trimeric, transition metal-binding protein. It binds Fe, Ni, Co, or Zn ion with nanomolar affinity, which is consistent even at 55 °C, the optimal temperature for the methanogen's growth. At the center of the protein trimer, the metal ion is coordinated by six histidines, two from each protomer, leading to an octahedral geometry. Small-angle X-ray scattering analysis confirms that the trimer seen in the crystal lattice is a biological assembly; this assembly dissociates to monomers upon removal of the metal ion. The introduction of two histidines (S17H/S19H) into a homologous βγ-crystallin, Clostrillin, allows it to bind nickel at the introduced site, though with micromolar affinity. However, because of the lack of a compatible interface, nickel binding could not induce trimerization, affirming that Methallin is a naturally occurring trimer for high-affinity transition metal binding. While βγ-crystallins are known to bind Ca 2+ and form homodimers and oligomers, the transition metal-binding, trimeric Methallin is a new paradigm for βγ-crystallins. The distinct features of Methallin, such as nickel or iron binding, are also possible imprints of biogeochemical changes during the period of its origin.

  9. Predicting Shear Transformation Events in Metallic Glasses

    Science.gov (United States)

    Xu, Bin; Falk, Michael L.; Li, J. F.; Kong, L. T.

    2018-03-01

    Shear transformation is the elementary process for plastic deformation of metallic glasses, the prediction of the occurrence of the shear transformation events is therefore of vital importance to understand the mechanical behavior of metallic glasses. In this Letter, from the view of the potential energy landscape, we find that the protocol-dependent behavior of shear transformation is governed by the stress gradient along its minimum energy path and we propose a framework as well as an atomistic approach to predict the triggering strains, locations, and structural transformations of the shear transformation events under different shear protocols in metallic glasses. Verification with a model Cu64 Zr36 metallic glass reveals that the prediction agrees well with athermal quasistatic shear simulations. The proposed framework is believed to provide an important tool for developing a quantitative understanding of the deformation processes that control mechanical behavior of metallic glasses.

  10. Compaction simulation of nano-crystalline metals with molecular dynamics analysis

    Directory of Open Access Journals (Sweden)

    Khoei A.R.

    2016-01-01

    Full Text Available The molecular-dynamics analysis is presented for 3D compaction simulation of nano-crystalline metals under uniaxial compaction process. The nano-crystalline metals consist of nickel and aluminum nano-particles, which are mixed with specified proportions. The EAM pair-potential is employed to model the formation of nano-particles at different temperatures, number of nano-particles, and mixing ratio of Ni and Al nano-particles to form the component into the shape of a die. The die-walls are modeled using the Lennard-Jones inter-atomic potential between the atoms of nano-particles and die-walls. The forming process is model in uniaxial compression, which is simulated until the full-dense condition is attained at constant temperature. Numerical simulations are performed by presenting the densification of nano-particles at different deformations and distribution of dislocations. Finally, the evolutions of relative density with the pressure as well as the stress-strain curves are depicted during the compaction process.

  11. Prediction of degree of crystallinity for the LTA zeolite using artificial neural networks

    Directory of Open Access Journals (Sweden)

    Ghanbari Shahram

    2017-10-01

    Full Text Available Zeolites are microporous aluminosilicate/silicate crystalline materials with three-dimensional tetrahedral configuration. In this study, the degree of crystallinity of the synthesized Linde Type A (LTA zeolite, which is the main indicator of its quality/purity is tried to be modeled. Effect of crystallization time, temperature, molar ratio of the synthesis gel on the relative crystallinity of the LTA zeolites is investigated using artificial neural networks. Our experimental observations and some data collected from literature have been used for adjusting the parameters of the proposed model and evaluating its performance. It has been observed that two-layer perceptron network with eight hidden neurons is the most accurate approach for the considered task. The designed model predicts the experimental datasets with a mean square error of 3.99 × 10-6, absolute average relative deviation of 8.69 %, and regression coefficient of 0.9596. The proposed model can decrease the required time and number of experiments to evaluate the extent of crystallinity of the LTA zeolites.

  12. High mobility single-crystalline-like GaAs thin films on inexpensive flexible metal substrates by metal-organic chemical vapor deposition

    International Nuclear Information System (INIS)

    Dutta, P.; Rathi, M.; Gao, Y.; Yao, Y.; Selvamanickam, V.; Zheng, N.; Ahrenkiel, P.; Martinez, J.

    2014-01-01

    We demonstrate heteroepitaxial growth of single-crystalline-like n and p-type doped GaAs thin films on inexpensive, flexible, and light-weight metal foils by metal-organic chemical vapor deposition. Single-crystalline-like Ge thin film on biaxially textured templates made by ion beam assisted deposition on metal foil served as the epitaxy enabling substrate for GaAs growth. The GaAs films exhibited strong (004) preferred orientation, sharp in-plane texture, low grain misorientation, strong photoluminescence, and a defect density of ∼10 7  cm −2 . Furthermore, the GaAs films exhibited hole and electron mobilities as high as 66 and 300 cm 2 /V-s, respectively. High mobility single-crystalline-like GaAs thin films on inexpensive metal substrates can pave the path for roll-to-roll manufacturing of flexible III-V solar cells for the mainstream photovoltaics market.

  13. Highly selective electrodeposition of sub-10 nm crystalline noble metallic nanorods inside vertically aligned multiwall carbon nanotubes

    Science.gov (United States)

    Wang, Xuyang; Wang, Ranran; Wu, Qiang; Zhang, Xiaohua; Yang, Zhaohui; Guo, Jun; Chen, Muzi; Tang, Minghua; Cheng, Yajun; Chu, Haibin

    2016-07-01

    In this paper crystalline noble metallic nanorods including Au and Ag with sub-10 nm diameter, are encapsulated within prealigned and open-ended multiwall carbon nanotubes (MWCNTs) through an electrodeposition method. As the external surface of CNTs has been insulated by the epoxy the CNT channel becomes the only path for the mass transport as well as the nanoreactor for the metal deposition. Highly crystallized Au and Ag2O nanorods parallel to the radial direction of CNTs are confirmed by high-resolution transmission electron microscopy, energy dispersive x-ray spectroscopy and x-ray powder diffraction spectroscopy. The Ag2O nanorods are formed by air oxidation on the Ag metals and show a single crystalline structure with (111) planes. The Au nanorods exhibit a complex crystalline structure including twin-crystal and lattice dislocation with (111) and (200) planes. These crystalline noble metallic nanostructures may have important applications for nanocatalysts for fuel cells as well as nanoelectronic and nanophotonic devices. This method is deemed to benefit the precise deposition of other crystalline nanostructures inside CNTs with a small diameter.

  14. Impact of Nickel silicide Rear Metallization on Series Resistance of Crystalline Silicon Solar Cells

    KAUST Repository

    Bahabry, Rabab R

    2018-01-11

    The Silicon-based solar cell is one of the most important enablers toward high efficiency and low-cost clean energy resource. Metallization of silicon-based solar cells typically utilizes screen printed silver-Aluminium (Ag-Al) which affects the optimal electrical performance. To date, metal silicide-based ohmic contacts are occasionally used as an alternative candidate only to the front contact grid lines in crystalline silicon (c-Si) based solar cells. In this paper, we investigate the electrical characteristics of nickel mono-silicide (NiSi)/Cu-Al ohmic contact on the rear side of c-Si solar cells. We observe a significant enhancement in the fill factor of around 6.5% for NiSi/Cu-Al rear contacts leading to increasing the efficiency by 1.2% compared to Ag-Al. This is attributed to the improvement of the parasitic resistance in which the series resistance decreased by 0.737 Ω.cm². Further, we complement experimental observation with a simulation of different contact resistance values, which manifests NiSi/Cu-Al rear contact as a promising low-cost metallization for c-Si solar cells with enhanced efficiency.

  15. Anomalous electrical conduction in disordered and non-crystalline metallic conductors

    International Nuclear Information System (INIS)

    Tsuei, C.C.

    1978-01-01

    Many disordered and non-crystalline metallic conductors are characterized by both a negative temperature coefficient (α = rho -1 drho/dT) of resistivity rho over a wide range of temperatures T and a gradual leveling-off of rho at low temperatures. Experimental results will be presented to show that rho varies as -ln T (for T >approximately the Debye temperature) in contrast to the predication of existing theories. This anomalous electron transport can be understood in terms of an attractive interaction between conduction electrons and localized excitations arising from a structural indeterminacy in the atomic arrangement. The possibility of using this scattering mechanism to explain the unusual deviation from linear T dependence of resistivity (the bulge effect) in many structurally unstable superconductors such as A-15 Nb 3 Ge, V 3 Si, bcc Nb and alloys containing the ω-phase is also discussed. (author)

  16. Metal Chloride Induced Formation of Porous Polyhydroxybutyrate (PHB) Films: Morphology, Thermal Properties and Crystallinity

    Science.gov (United States)

    Tan, W. L.; Yaakob, N. N.; Zainal Abidin, A.; Abu Bakar, M.; Abu Bakar, N. H. H.

    2016-06-01

    Polyhydroxybutyrate (PHB) films with highly porous structures were synthesized using a one phase system comprising of metal chloride/methanol/PHB/chloroform (MCl2/CH3OH/PHB/CHCl3). SEM analyses confirmed that the MCl2 (where M = Cu2+ or Ni2+) induced porous structures with pore sizes ranging from 0.3 - 2.0 μm. The average pore size increased with the increasing MCl2 content. There existed weak physical interactions between the PHB chains and MCl2 as revealed by FTIR and NMR spectroscopies. The residue of MCl2 in the porous PHB film does not exert significant influence on the thermal stability of PHB. Nevertheless, the crystallinity of the prepared film is enhanced, as MCl2 acts as the nucleation sites to promote the growth of spherullites.

  17. Effective embedded-atom potential for metallic adsorbates on crystalline surfaces

    International Nuclear Information System (INIS)

    Förster, G D; Magnin, Y; Rabilloud, F; Calvo, F

    2014-01-01

    Based on the embedded-atom method (EAM), an analytical effective potential is developed to model the interaction of a metallic adsorbate on a perfect crystalline substrate, which is also metallic. The many-body character of the original EAM potential is preserved in the adsorbate energy and in the alteration of the substrate energy due to the presence of the adsorbate. A mean-field-type version neglecting corrugation of the substrate is first derived based on rigorous integration of individual monolayers, followed by an approximate form for the perturbation of the substrate energy. Lateral corrugation is subsequently included by additional phenomenological terms respecting the symmetry of the substrate, again preserving the many-body nature of the original potential. The effective model contains four parameters to describe uncorrugated substrates and eight extra parameters to describe every order of the Fourier lateral expansion. These parameters were fitted to reproduce the adsorption energy of a sample of random configurations of realistic 2D and 3D clusters deposited on the (1 1 1) fcc surface, for metals for which popular EAM models have been parametrized. As a simple application, the local relaxation of pre-formed icosahedral or truncated octahedral clusters soft-landed and exposing (1 1 1) faces in epitaxy to the substrate has been simulated at 0 and 300 K. The deformation of small clusters to wet the substrate is correctly captured by the effective model. This agreement with the exact potential suggests that the present model should be useful for treating metallic environments in large-scale surface studies, notably in structural optimization or as a template for more general models parametrized from ab initio data. (paper)

  18. Surfactant media to grow new crystalline cobalt 1,3,5-benzenetricarboxylate metal-organic frameworks

    KAUST Repository

    Lu, Haisheng

    2014-08-18

    In this report, three new metal-organic frameworks (MOFs), [Co 3(μ3-OH)(HBTC)(BTC)2Co(HBTC)]·(HTEA) 3·H2O (NTU-Z30), [Co(BTC)] ·HTEA·H2O (NTU-Z31), [Co3(BTC) 4]·(HTEA)4 (NTU-Z32), where H3BTC = 1,3,5-benzenetricarboxylic acid, TEA = triethylamine, and NTU = Nanyang Technological University, have been successfully synthesized under surfactant media and have been carefully characterized by single-crystal X-ray diffraction, powder X-ray diffraction, thermogravimetric analysis, and IR spectromtry. NTU-Z30 has an unusual trimeric [Co3(μ3-OH)(COO) 7] secondary building unit (SBU), which is different from the well-known trimeric [Co3O(COO)6] SBU. The topology studies indicate that NTU-Z30 and NTU-Z32 possess two new topologies, 3,3,6,7-c net and 2,8-c net, respectively, while NTU-Z31 has a known topology rtl type (3,6-c net). Magnetic analyses show that all three materials have weak antiferromagnetic behavior. Furthermore, NTU-Z30 has been selected as the heterogeneous catalyst for the aerobic epoxidation of alkene, and our results show that this material exhibits excellent catalytic activity as well as good stability. Our success in growing new crystalline cobalt 1,3,5- benzenetricarboxylate MOFs under surfactant media could pave a new road to preparing new diverse crystalline inorganic materials through a surfactant-thermal method. © 2014 American Chemical Society.

  19. Plastic deformation, residual stress, and crystalline texture measurements for in-process characterization of FCC metal alloys

    International Nuclear Information System (INIS)

    Ruud, C.O.; Jacobs, M.E.; Weedman, S.D.; Snoha, D.J.

    1989-01-01

    This paper describes the results of several on-going investigations on the measurement of plastic deformation, residual stress, and crystalline texture in nickel, copper, and aluminum base alloys by x-ray diffraction techniques. X-ray diffraction techniques have been shown to be effective in the measurement of plastic deformation, residual stress, and crystalline texture in FCC metals, from the breadth, position, and intensity of the x-ray diffraction peaks. The Ruud-Barrett position-sensitive scintillation detector has been demonstrated to be fast, non-contacting, and tolerant of detector to component distance variation -- necessary requirements for cost-effective in-process inspection of materials

  20. Predicting formation enthalpies of metal hydrides

    Energy Technology Data Exchange (ETDEWEB)

    Andreasen, A.

    2004-12-01

    In order for the hydrogen based society viz. a society in which hydrogen is the primary energy carrier to become realizable an efficient way of storing hydrogen is required. For this purpose metal hydrides are serious candidates. Metal hydrides are formed by chemical reaction between hydrogen and metal and for the stable hydrides this is associated with release of heat ({delta}H{sub f} ). The more thermodynamically stable the hydride, the larger {delta}H{sub f}, and the higher temperature is needed in order to desorp hydrogen (reverse reaction) and vice versa. For practical application the temperature needed for desorption should not be too high i.e. {delta}H{sub f} should not be too large. If hydrogen desorption is to be possible below 100 deg C (which is the ultimate goal if hydrogen storage in metal hydrides should be used in conjunction with a PEM fuel cell), {delta}H{sub f} should not exceed -48 kJ/mol. Until recently only intermetallic metal hydrides with a storage capacity less than 2 wt.% H{sub 2} have met this criterion. However, discovering reversible hydrogen storage in complex metal hydrides such as NaAlH{sub 4} (5.5 wt. % reversible hydrogen capacity) have revealed a new group of potential candiates. However, still many combination of elements from the periodic table are yet to be explored. Since experimental determination of thermodynamic properties of the vast combinations of elements is tedious it may be advantagous to have a predictive tool for this task. In this report different ways of predicting {delta}H{sub f} for binary and ternary metal hydrides are reviewed. Main focus will be on how well these methods perform numerically i.e. how well experimental results are resembled by the model. The theoretical background of the different methods is only briefly reviewed. (au)

  1. Distance-dependent metal enhanced fluorescence by flowerlike silver nanostructures fabricated in liquid crystalline phase

    Science.gov (United States)

    Zhang, Ying; Yang, Chengliang; Zhang, Guiyang; Peng, Zenghui; Yao, Lishuang; Wang, Qidong; Cao, Zhaoliang; Mu, Quanquan; Xuan, Li

    2017-10-01

    Flowerlike silver nanostructure substrates were fabricated in liquid crystalline phase and the distance dependent property of metal enhanced fluorescence for such substrate was studied for the first time. The distance between silver nanostructures and fluorophore was controlled by the well-established layer-by-layer (LbL) technique constructing alternate layers of poly (allylamine hydrochloride) (PAH) and poly (sodium 4-styrenesulfonate) (PSS). The Rhodamine 6G (R6G) molecules were electrostatically attached to the outmost negative charged PSS layer. The fluorescence enhancement factor of flowerlike nanostructure substrate increased firstly and then decreased with the distance increasing. The best enhanced fluorescence intensity of 71 fold was obtained at a distance of 5.2 nm from the surface of flowerlike silver nanostructure. The distance for best enhancement effect is an instructive parameter for the applications of such substrates and could be used in the practical MEF applications with the flowerlike nanostructure substrates fabricated in such way which is simple, controllable and cost-effective.

  2. Effect of cooling rate on microstructure and deformation behavior of Ti-based metallic glassy/crystalline powders

    Energy Technology Data Exchange (ETDEWEB)

    Wang, D.J. [State Key Laboratory of Advanced Welding Production Technology, Harbin Institute of Technology, Harbin 150001 (China); School of Mechanical and Mining Engineering, University of Queensland, Brisbane, QLD 4072 (Australia); Huang, Y.J. [State Key Laboratory of Advanced Welding Production Technology, Harbin Institute of Technology, Harbin 150001 (China); Shen, J., E-mail: junshen@hit.edu.cn [State Key Laboratory of Advanced Welding Production Technology, Harbin Institute of Technology, Harbin 150001 (China); Wu, Y.Q.; Huang, H. [School of Mechanical and Mining Engineering, University of Queensland, Brisbane, QLD 4072 (Australia); Zou, J., E-mail: j.zou@uq.edu.au [School of Mechanical and Mining Engineering, University of Queensland, Brisbane, QLD 4072 (Australia); Centre for Microscopy and Microanalysis, University of Queensland, Brisbane, QLD 4072 (Australia)

    2010-08-20

    The microstructures and deformation behavior of Ti-based metallic powders were comprehensively investigated. It has been found that, with increasing the powder size, the phase constituent alters from pure glassy to glassy with crystalline phases (face centered cubic structured NiSnZr and hexagonal structured Ti{sub 3}Sn phases). Our results suggest that the synergetic effect of the thermodynamics and kinetics determines the subsequent characteristics of the crystalline precipitations. Through comparative nanoindentation tests, it was found that the small powders exhibit more pop-in events and a larger pile-up ratio, suggesting that the plastic deformation of the metallic powders is governed by the combined effects of the free volume and the crystallization, which are determined by the cooling rate.

  3. Prediction of the forming-limit curve in steels using crystalline plasticity

    International Nuclear Information System (INIS)

    Signorelli, J; Bolmaro, R; Turner, P; Bertinetti, M; Insausti, J; Lucaioli, A; Garc, C; Iurman, L

    2006-01-01

    Forming-limit curves (FLD) are predicted by using crystalline plasticity together with the Marciniak-Kuczynski (MK) model. The location on the sheet is modeled through the presence of an initial imperfection on a thin band of material. The deformations within and outside the band are supposed to be homogenous. Conditions of compatibility and equilibrium are imposed in the interface. Therefore, the polycrystalline model is applied to both sides of the sheet (inside and outside the band). The constitutive law at simple scale crystal is visco-plastic, while the response of the aggregate is obtained with the visco-plastic self-consistent approach (VPSC) . The experiences will be carried out using two plates of two embedding qualities. The consistency of the model predictions will be verified in both cases with experimental results. Tests with uniaxial traction, plane deformation traction and biaxial traction with hydraulic cupping and SWIFT embedding with a plane punch will be carried out to obtain the embedding limit relationships. This work analyzed the formability of two steel qualities that are fit for embedding. Approximately 1mm thick sheets were examined by simple mechanical testing, their forming-limit curves and crystallographic texture at the start and finish of the test. The results were also analyzed based on numerical simulations using a crystalline plasticity model together with the methodology proposed by Marciniak y Kuczynski. The results show that the simulated FLDs using MK-VPSC agree acceptably with the available experimental evidence. The values of simulated limit deformation for both materials are similar. Such behavior may be explained by the similarity in the values for n, grain shape, CRSS and initial texture of both plates. The proposed calculation model MK-VPSC also substantially improves the MK-Taylor approximation used by Inal et al. This approximation heavily overestimates the limit deformation values for a BCC structure like the steels

  4. High mobility single-crystalline-like GaAs thin films on inexpensive flexible metal substrates by metal-organic chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Dutta, P., E-mail: pdutta2@central.uh.edu; Rathi, M.; Gao, Y.; Yao, Y.; Selvamanickam, V. [Department of Mechanical Engineering, University of Houston, Houston, Texas 77204 (United States); Zheng, N.; Ahrenkiel, P. [Department of Nanoscience and Nanoengineering, South Dakota School of Mines and Technology, Rapid City, South Dakota 57701 (United States); Martinez, J. [Materials Evaluation Laboratory, NASA Johnson Space Center, Houston, Texas 77085 (United States)

    2014-09-01

    We demonstrate heteroepitaxial growth of single-crystalline-like n and p-type doped GaAs thin films on inexpensive, flexible, and light-weight metal foils by metal-organic chemical vapor deposition. Single-crystalline-like Ge thin film on biaxially textured templates made by ion beam assisted deposition on metal foil served as the epitaxy enabling substrate for GaAs growth. The GaAs films exhibited strong (004) preferred orientation, sharp in-plane texture, low grain misorientation, strong photoluminescence, and a defect density of ∼10{sup 7 }cm{sup −2}. Furthermore, the GaAs films exhibited hole and electron mobilities as high as 66 and 300 cm{sup 2}/V-s, respectively. High mobility single-crystalline-like GaAs thin films on inexpensive metal substrates can pave the path for roll-to-roll manufacturing of flexible III-V solar cells for the mainstream photovoltaics market.

  5. Multipole induced splitting of metal-cage vibrations in crystalline endohedral D2d-M2@C84 dimetallofullerenes.

    Science.gov (United States)

    Krause, M; Popov, V N; Inakuma, M; Tagmatarchis, N; Shinohara, H; Georgi, P; Dunsch, L; Kuzmany, H

    2004-01-22

    Metal-carbon cage vibrations of crystalline endohedral D2d-M2@C84 (M=Sc,Y,Dy) dimetallofullerenes were analyzed by temperature dependent Raman scattering and a dynamical force field model. Three groups of metal-carbon cage modes were found at energies of 35-200 cm(-1) and assigned to metal-cage stretching and deformation vibrations. They exhibit a textbook example for the splitting of molecular vibrations in a crystal field. Induced dipole-dipole and quadrupole-quadrupole interactions account quantitatively for the observed mode splitting. Based on the metal-cage vibrational structure it is demonstrated that D2d-Y2@C84 dimetallofullerene retains a monoclinic crystal structure up to 550 K and undergoes a transition from a disordered to an ordered orientational state at a temperature of approximately 150 K.

  6. Electrical analysis of high dielectric constant insulator and metal gate metal oxide semiconductor capacitors on flexible bulk mono-crystalline silicon

    KAUST Repository

    Ghoneim, Mohamed T.

    2015-06-01

    We report on the electrical study of high dielectric constant insulator and metal gate metal oxide semiconductor capacitors (MOSCAPs) on a flexible ultra-thin (25 μm) silicon fabric which is peeled off using a CMOS compatible process from a standard bulk mono-crystalline silicon substrate. A lifetime projection is extracted using statistical analysis of the ramping voltage (Vramp) breakdown and time dependent dielectric breakdown data. The obtained flexible MOSCAPs operational voltages satisfying the 10 years lifetime benchmark are compared to those of the control MOSCAPs, which are not peeled off from the silicon wafer. © 2014 IEEE.

  7. Second amorphous-to-crystalline phase transformation in Cu(60)Ti(20)Zr(20) bulk metallic glass.

    Science.gov (United States)

    Cao, Q P; Li, J F; Zhang, P N; Horsewell, A; Jiang, J Z; Zhou, Y H

    2007-06-20

    The second amorphous-to-crystalline phase transformation in Cu(60)Ti(20)Zr(20) bulk metallic glass was investigated by differential scanning calorimetry and x-ray diffractometry. The difference of the Gibbs free energies between the amorphous phase and the crystalline products during the transformation is estimated to be about 2.46 kJ mol(-1) at 753 K, much smaller than the 61 kJ mol(-1) obtained assuming that it is a polymorphic transformation. It was revealed that the phase transformation occurs through a eutectic crystallization of Cu(51)Zr(14) and Cu(2)TiZr, having an effective activation energy of the order of 400 kJ mol(-1). The average Avrami exponent n is about 2.0, indicating that the crystallization is diffusion controlled.

  8. Damage Prediction in Sheet Metal Forming

    International Nuclear Information System (INIS)

    Saanouni, Khemais; Badreddine, Houssem

    2007-01-01

    to kill the fully damaged elements in order to describe the macroscopic crack propagation. Various 2D and 3D examples are given in order to show the capability of the methodology to predict the damage initiation and growth during various sheet metal forming processes

  9. Amorphous physics and materials: Interstitialcy theory of condensed matter states and its application to non-crystalline metallic materials

    International Nuclear Information System (INIS)

    Khonik, V A

    2017-01-01

    A comprehensive review of a novel promising framework for the understanding of non-crystalline metallic materials, i.e., interstitialcy theory of condensed matter states (ITCM), is presented. The background of the ITCM and its basic results for equilibrium/supercooled liquids and glasses are given. It is emphasized that the ITCM provides a new consistent, clear, and testable approach, which uncovers the generic relationship between the properties of the maternal crystal, equilibrium/supercooled liquid and glass obtained by melt quenching. (topical review)

  10. Predictive Modelling of Heavy Metals in Urban Lakes

    OpenAIRE

    Lindström, Martin

    2000-01-01

    Heavy metals are well-known environmental pollutants. In this thesis predictive models for heavy metals in urban lakes are discussed and new models presented. The base of predictive modelling is empirical data from field investigations of many ecosystems covering a wide range of ecosystem characteristics. Predictive models focus on the variabilities among lakes and processes controlling the major metal fluxes. Sediment and water data for this study were collected from ten small lakes in the ...

  11. On the relevance of the micromechanics approach for predicting the linear viscoelastic behavior of semi-crystalline poly(ethylene)terephtalates (PET)

    International Nuclear Information System (INIS)

    Diani, J.; Bedoui, F.; Regnier, G.

    2008-01-01

    The relevance of micromechanics modeling to the linear viscoelastic behavior of semi-crystalline polymers is studied. For this purpose, the linear viscoelastic behaviors of amorphous and semi-crystalline PETs are characterized. Then, two micromechanics modeling methods, which have been proven in a previous work to apply to the PET elastic behavior, are used to predict the viscoelastic behavior of three semi-crystalline PETs. The microstructures of the crystalline PETs are clearly defined using WAXS techniques. Since microstructures and mechanical properties of both constitutive phases (the crystalline and the amorphous) are defined, the simulations are run without adjustable parameters. Results show that the models are unable to reproduce the substantial decrease of viscosity induced by the increase of crystallinity. Unlike the real materials, for moderate crystallinity, both models show materials of viscosity nearly identical to the amorphous material

  12. Resonant charging and stopping power of slow channelling atoms in a crystalline metal

    International Nuclear Information System (INIS)

    Mason, D R; Race, C P; Foo, M H F; Horsfield, A P; Foulkes, W M C; Sutton, A P

    2012-01-01

    Fast moving ions travel great distances along channels between low-index crystallographic planes, slowing through collisions with electrons, until finally they hit a host atom initiating a cascade of atomic displacements. Statistical penetration ranges of incident particles are reliably used in ion-implantation technologies, but a full, necessarily quantum-mechanical, description of the stopping of slow, heavy ions is challenging and the results of experimental investigations are not fully understood. Using a self-consistent model of the electronic structure of a metal, and explicit treatment of atomic structure, we find by direct simulation a resonant accumulation of charge on a channelling ion analogous to the Okorokov effect but originating in electronic excitation between delocalized and localized valence states on the channelling ion and its transient host neighbours, stimulated by the time-periodic potential experienced by the channelling ion. The charge resonance reduces the electronic stopping power on the channelling ion. These are surprising and interesting new chemical aspects of channelling, which cannot be predicted within the standard framework of ions travelling through homogeneous electron gases or by considering either ion or target in isolation. (paper)

  13. Prediction and design of first super-strong liquid-crystalline polymers

    International Nuclear Information System (INIS)

    Dowell, F.

    1989-01-01

    This paper presents the details of the theoretical prediction and design (atom by atom, bond by bond) of the molecule chemical structures of the first candidate super-strong liquid-crystalline polymers (SS LCPs). These LCPs are the first LCPs designed to have good compressive strengths, as well as to have tensile strengths and tensile moduli significantly larger than those of existing strong LCPs (such as Kevlar). The key feature of this new class of LCPs is that the exceptional strength is three dimensional on a microscopic, molecular level (thus, on a macroscopic level), in contrast to present LCPs (such as Kevlar) with their one-dimensional exceptional strength. These SS LCPs also have some solubility and processing advantages over existing strong LCPs. These SS LCPs are specially-designed combined LCPs such that the side chains of a molecule interdigitate with the side chains of other molecules. This paper also presents other essential general and specific features required for SS LCPs. Considerations in the design of SS LCPs include the spacing distance between side chains along the backbone, the need for rigid sections in the backbone and side chains, the degree of polymerization, the length of the side chains, the regularity of spacing of the side chains along the backbone, the interdigitation of side chains in submolecular strips, the packing of the side chains on one or two sides of the backbone, the symmetry of the side chains, the points of attachment of the side chains to the backbone, the flexibility and size of the chemical group connecting each side chain to the backbone, the effect of semiflexible sections in the backbone and side chains, and the choice of types of dipolar and/or hydrogen bonding forces in the backbones and side chains for easy alignment

  14. Deformation-induced amorphization of crystalline particles in a Cu-Ti metallic glass

    International Nuclear Information System (INIS)

    Kamentzky, E.A.; Askenazy, P.D.; Johnson, W.L.; Tanner, L.E.

    1987-01-01

    Crystalline particles and grains embedded in Cu 35 Ti 65 glass ribbons have been amorphized by isothermal cold rolling. The structural evolution has been studied by X-ray diffraction and TEM techniques. Initial particle morphologies are spherulitic and spherical, the latter with sizes ranging between 10 and 100 nm. The new amorphous phase seems to nucleate at crystalline-amorphous matrix interfaces. Initially there is a well defined interface between the new and the existing amorphous phases but it disappears as rolling progresses. Crystallites on a nanoscale still present in the final stages of particle amorphization have been observed by convergent beam electron diffraction. After sufficient deformation the consolidated ribbon becomes a completely glassy. A morphological description of the transformation process in terms of crystal destabilization and solid- state particle melting is presented

  15. Crystalline thin films of transition metal hexacyanochromates grown under Langmuir monolayer

    International Nuclear Information System (INIS)

    Bagkar, Nitin; Choudhury, Sipra; Kim, Kyung-Hee; Chowdhury, Prasanta; Lee, Sung-Ik; Yakhmi, J.V.

    2006-01-01

    Crystalline films of cobalt, nickel and iron hexacyanochromates (analogues of Prussian blue) were grown at air-water interface using a surfactant monolayer as a template. These films were transferred on suitable substrates and characterized by X-ray diffraction (XRD), cyclic voltammetry and magnetization measurements. XRD patterns confirmed the formation of oriented crystals in {100} direction for all these films. Magnetization data on nickel and iron hexacyanochromate films indicated ferromagnetic behaviour below Curie temperatures of 72 and 21 K, respectively. The methodology adopted by us to grow crystalline films is useful in obtaining magnetic thin films of analogues of Prussian blue with interesting magnetic properties with respect to transition temperatures and nature of magnetic ordering

  16. Facile conversion of bulk metal surface to metal oxide single-crystalline nanostructures by microwave irradiation: Formation of pure or Cr-doped hematite nanostructure arrays

    International Nuclear Information System (INIS)

    Cho, Seungho; Jeong, Haeyoon; Lee, Kun-Hong

    2010-01-01

    We report a method for converting the surfaces of bulk metal substrates (pure iron or stainless steel) to metal oxide (hematite or Cr-doped hematite) nanostructures using microwave irradiation. When microwave radiation (2.45 GHz, single-mode) was applied to a metal substrate under the flow of a gas mixture containing O 2 and Ar, metal oxide nanostructures formed and entirely covered the substrate. The nanostructures were single crystalline, and the atomic ratios of the substrate metals were preserved in the nanostructures. When a pure iron sheet was used as a substrate, hematite nanowires (1000 W microwave radiation) or nanosheets (1800 W microwave radiation) formed on the surface of the substrate. When a SUS410 sheet was used as a substrate, slightly curved rod-like nanostructures were synthesized. The oxidation states of Fe and Cr in these nanorods were Fe 3+ and Cr 3+ . Quantitative analyses revealed an average Fe/Cr atomic ratio of 9.2, nearly identical to the ratio of the metals in the SUS410 substrate.

  17. Prediction of metal sorption in soils

    International Nuclear Information System (INIS)

    Westrich, Henry R.; Anderson, Harold L. Jr.; Arthur, Sara E.; Brady, Patrick V.; Cygan, Randall T.; Liang, Jianjie; Zhang, Pengchu; Yee, N.

    2000-01-01

    Radionuclide transport in soils and groundwaters is routinely calculated in performance assessment (PA) codes using simplified conceptual models for radionuclide sorption, such as the K D approach for linear and reversible sorption. Model inaccuracies are typically addressed by adding layers of conservativeness (e.g., very low K D 's), and often result in failed transport predictions or substantial increases in site cleanup costs. Realistic assessments of radionuclide transport over a wide range of environmental conditions can proceed only from accurate, mechanistic models of the sorption process. They have focused on the sorption mechanisms and partition coefficients for Cs + , Sr 2+ and Ba 2+ (analogue for Ra 2+ ) onto iron oxides and clay minerals using an integrated approach that includes computer simulations, sorption/desorption measurements, and synchrotron analyses of metal sorbed substrates under geochemically realistic conditions. Sorption of Ba 2+ and Sr 2+ onto smectite is strong, pH-independent, and fully reversible, suggesting that cation exchange at the interlayer basal sites controls the sorption process. Sr 2+ sorbs weakly onto geothite and quartz, and is pH-dependent. Sr 2+ sorption onto a mixture of smectite and goethite, however, is pH- and concentration dependent. The adsorption capacity of montmorillonite is higher than that of goethite, which may be attributed to the high specific surface area and reaction site density of clays. The presence of goethite also appears to control the extent of metal desorption. In-situ, extended X-ray absorption fine structure (EXAFS) spectroscopic measurements for montmorillonite and goethite show that the first shell of adsorbed Ba 2+ is coordinated by 6 oxygens. The second adsorption shell, however, varies with the mineral surface coverage of adsorbed Ba 2+ and the mineral substrate. This suggests that Ba 2+ adsorption on mineral surfaces involves more than one mechanism and that the stability of sorbed

  18. Tensile strength of Iß crystalline cellulose predicted by molecular dynamics simulation

    Science.gov (United States)

    Xiawa Wu; Robert J. Moon; Ashlie Martini

    2014-01-01

    The mechanical properties of Iß crystalline cellulose are studied using molecular dynamics simulation. A model Iß crystal is deformed in the three orthogonal directions at three different strain rates. The stress-strain behaviors for each case are analyzed and then used to calculate mechanical properties. The results show that the elastic modulus, Poisson's ratio...

  19. Numerical prediction of the cyclic behaviour of metallic polycrystals and comparison with experimental data

    International Nuclear Information System (INIS)

    Sauzay, M.; Ferrie, E.; Steckmeyer, A.

    2010-01-01

    Grain size seems to have only a minor influence on the cyclic strain strain curves (CSSCs) of metallic polycrystals of medium to high stacking fault energy (SFE). Many authors therefore tried to deduce the macroscopic CSSCs curves from the single crystals ones. Either crystals oriented for single slip or multiple slip were considered. In addition, a scale transition law should be used (from the grain scale to the macroscopic scale). The Sachs rule (homogeneous stress, single slip) or the Taylor one (homogeneous plastic strain, multiple slip) were usually used. But the predicted macroscopic CSSCs do not generally agree with the experimental data for metals and alloys, presenting various SFE values. In order to avoid the choice of a particular scale transition rule, many finite element (FE) computations are carried out using meshes of polycrystals including more than one hundred grains without texture. This allows the study of the influence of the crystalline constitutive laws on the macroscopic CSSCs. Activation of a secondary slip system in grains oriented for single slip is either allowed or hindered (slip planarity), which affects strongly the macroscopic CSSCs. The more planar the slip, the higher the predicted macroscopic stress amplitudes. If grains oriented for single slip obey slip planarity and two crystalline CSSCs are used (one for single slip grains and one for multiple slip grains), then the predicted macroscopic CSSCs agree well with experimental data provided the SFE is not too low (austenitic steel 316L, copper, nickel, aluminium). (authors)

  20. The influence of metal interlayers on the structural and optical properties of nano-crystalline TiO 2 films

    KAUST Repository

    Yang, Yong

    2012-03-01

    TiO 2-M-TiO 2 (M = W, Co and Ag) multilayer films have been deposited on glass substrates using reactive magnetron sputtering, then annealed in air for 2 h at 500°C. The structure, surface morphology and optical properties of the films have been studied using X-ray diffraction, Raman spectroscopy, atomic force microscopy and UV-vis spectroscopy. The TiO 2-W-TiO 2 and TiO 2-Co-TiO 2 films showed crystalline phases, whereas the TiO 2-Ag-TiO 2 films remained in the amorphous state. The crystallization temperature for the TiO 2-M-TiO 2 films decreased significantly compared with pure TiO 2 film deposited on quartz. Detailed analysis of the Raman spectra suggested that the crystallization of TiO 2-M-TiO 2 films was associated with the large structural deformation imposed by the oxidation of intermediate metal layers. Moreover, the optical band gap of the films narrowed due to the appearance of impurity levels as the metal ions migrated into the TiO 2 matrix. These results indicate that the insertion of intermediate metal layers provides a feasible access to improve the structural and optical properties of anatase TiO 2 films, leading to promising applications in the field of photocatalysis. © 2011 Elsevier B.V. All rights reserved.

  1. Current-Fluctuation Mechanism of Field Emitters Using Metallic Single-Walled Carbon Nanotubes with High Crystallinity

    Directory of Open Access Journals (Sweden)

    Norihiro Shimoi

    2017-12-01

    Full Text Available Field emitters can be used as a cathode electrode in a cathodoluminescence device, and single-walled carbon nanotubes (SWCNTs that are synthesized by arc discharge are expected to exhibit good field emission (FE properties. However, a cathodoluminescence device that uses field emitters radiates rays whose intensity considerably fluctuates at a low frequency, and the radiant fluctuation is caused by FE current fluctuation. To solve this problem, is very important to obtain a stable output for field emitters in a cathodoluminescence device. The authors consider that the electron-emission fluctuation is caused by Fowler–Nordheim electron tunneling and that the electrons in the Fowler–Nordheim regime pass through an inelastic potential barrier. We attempted to develop a theoretical model to analyze the power spectrum of the FE current fluctuation using metallic SWCNTs as field emitters, owing to their electrical conductivity by determining their FE properties. Field emitters that use metallic SWCNTs with high crystallinity were successfully developed to achieve a fluctuating FE current from field emitters at a low frequency by employing inelastic electron tunneling. This paper is the first report of the successful development of an inelastic-electron-tunneling model with a Wentzel–Kramers–Brillouin approximation for metallic SWCNTs based on the evaluation of FE properties.

  2. Investigation on Explosive Welding of Zr53Cu35Al12 Bulk Metallic Glass with Crystalline Copper

    Science.gov (United States)

    Feng, Jianrui; Chen, Pengwan; Zhou, Qiang

    2018-05-01

    A Zr53Cu35Al12 bulk metallic glass (BMG) was welded to a crystalline Cu using explosive welding technique. The morphology and the composition of the composite were characterized using optical microscopy, scanning electron microscopy, energy-dispersive x-ray spectroscopy and transmission electron microscopy. The investigation indicated that the BMG and Cu were tightly joined together without visible defects, and a thin diffusion layer appeared at the interface. The captured jet at the end of the welding region mostly comes from the Cu side. Amorphous and partially crystallized structures have been observed within the diffusion layer, but the BMG in close proximity to the interface still retains its amorphous state. Nanoindentation tests reveal that the interface exhibits an increment in hardness compared with the matrix on both sides.

  3. NanoCrystalline Cellulose isolated from oil palm empty fruit bunch and its potential in cadmium metal removal

    Directory of Open Access Journals (Sweden)

    Lim Yong Hui

    2016-01-01

    Full Text Available NanoCrystalline Cellulose (NCC was isolated via ultrasonic cavitation assisted acid hydrolysis method. Characterization was done using Dynamic Light Scattering (DLS together with Scanning Electron Microscope (SEM imaging to double prove the existence of NCC. DLS measures length of 236.6 nm with width of 34.40 nm, supported by SEM which showed NCC a rod-like shaped particle with large surface area and high porosity. It was then attempted for heavy metal cadmium ion (Cd2+ removal from aqueous solution. The pH implication to the rate of Cd2+ adsorption was investigated by varying the solution to pH 4, pH 7 and pH 10 over a duration of 120 minutes. The removal efficiency was analyzed using Atomic Absorption Spectroscopy (AAS resulting in pH 7 being the most favorable for Cd2+ removal.

  4. High density crystalline boron prepared by hot isostatic pressing in refractory metal containers

    Science.gov (United States)

    Hoenig, C.L.

    1993-08-31

    Boron powder is hot isostatically pressed in a refractory metal container to produce a solid boron monolith with a bulk density at least 2.22 g/cc and up to or greater than 2.34 g/cc. The refractory metal container is formed of tantalum, niobium, tungsten, molybdenum or alloys thereof in the form of a canister or alternatively plasma sprayed or chemical vapor deposited onto a powder compact. Hot isostatic pressing at 1,800 C and 30 PSI (206.8 MPa) argon pressure for four hours produces a bulk density of 2.34 g/cc. Complex shapes can be made.

  5. Microstructurally Based Prediction of High Strain Failure Modes in Crystalline Solids

    Science.gov (United States)

    2016-07-05

    interfaces in hcp– fcc systems subjected to high strain-rate deformation and fracture modes, Journal of Materials Research, (8 2015): 0. doi: 10.1557/jmr...rupture • Comparison and validation with experimental observations/ measurements • New dislocation-density crystalline plasticity that accounts for...relationships between coherent interfaces in hcp– fcc systems subjected to high strain-rate deformation and fracture modes, Journal of Materials Research, Vol. 30

  6. Radioactive and stable metal bioaccumulation, crystalline compound and siderophore detection in Clavariadelphus truncatus

    International Nuclear Information System (INIS)

    Gaso, M.I.; Segovia, N.; Morton, O.; Lopez, J.L.; Machuca, A.; Hernandez, E.

    2007-01-01

    137 Cs and 40 K activity concentrations and stable elements have been measured in Clavariadelphus truncatus collected in Mexico. Iron-chelating compounds of siderophore-type was also studied in the species. 137 Cs and 40 K were determined in soil and mushroom samples with HpGe gamma-ray spectrometry. Macro- and micro-elemental concentrations were determined by XRF and ICP-MS. Siderophore detection was obtained with a colorimetric assay and X-ray diffraction analysis was performed using a Siemens D5000 diffractometer. 137 Cs geometric mean concentration in C. truncatus was 26 times higher as compared with other Mexican edible mushroom species, while 40 K showed stability. Soil-C. truncatus concentration ratio for 137 Cs and other micro-elements such as Cs, Rb and Pb were also higher than other Mexican edible species. The 137 Cs committed effective dose due to the ingestion of C. truncatus was 8 x 10 -6 Sv year -1 . The main crystalline structure found in C. truncatus was D-Mannitol

  7. Radioactive and stable metal bioaccumulation, crystalline compound and siderophore detection in Clavariadelphus truncatus

    Energy Technology Data Exchange (ETDEWEB)

    Gaso, M.I. [ININ, Ap. Post. 18-1027, C.P. 11801, Mexico D.F. (Mexico)], E-mail: migp@nuclear.inin.mx; Segovia, N. [Instituto de Geofisica, UNAM, Ciudad Universitaria, 04510 Mexico, D.F. (Mexico)], E-mail: nurina@terra.com.mx; Morton, O. [Instituto de Geofisica, UNAM, Ciudad Universitaria, 04510 Mexico, D.F. (Mexico)], E-mail: omorton@geofisica.unam.mx; Lopez, J.L. [Instituto de Geografia, UNAM, Ciudad Universitaria, 04510 Mexico, D.F. (Mexico)], E-mail: jlc@servidor.unam.mx; Machuca, A. [Departmento Forestal, Universidad de Concepcion, Los Angeles (Chile)], E-mail: angmachu@udec.cl; Hernandez, E. [Instituto de Geofisica, UNAM, Ciudad Universitaria, 04510 Mexico, D.F. (Mexico)], E-mail: aeliza@geofisica.unam.mx

    2007-09-15

    {sup 137}Cs and {sup 40}K activity concentrations and stable elements have been measured in Clavariadelphus truncatus collected in Mexico. Iron-chelating compounds of siderophore-type was also studied in the species. {sup 137}Cs and {sup 40}K were determined in soil and mushroom samples with HpGe gamma-ray spectrometry. Macro- and micro-elemental concentrations were determined by XRF and ICP-MS. Siderophore detection was obtained with a colorimetric assay and X-ray diffraction analysis was performed using a Siemens D5000 diffractometer. {sup 137}Cs geometric mean concentration in C. truncatus was 26 times higher as compared with other Mexican edible mushroom species, while {sup 40}K showed stability. Soil-C. truncatus concentration ratio for {sup 137}Cs and other micro-elements such as Cs, Rb and Pb were also higher than other Mexican edible species. The {sup 137}Cs committed effective dose due to the ingestion of C. truncatus was 8 x 10{sup -6} Sv year{sup -1}. The main crystalline structure found in C. truncatus was D-Mannitol.

  8. Surfactant media to grow new crystalline cobalt 1,3,5-benzenetricarboxylate metal-organic frameworks

    KAUST Repository

    Lu, Haisheng; Bai, Linlu; Xiong, Weiwei; Li, Peizhou; Ding, Junfeng; Zhang, Guodong; Wu, Tao; Zhao, Yanli; Lee, Jongmin; Yang, Yanhui; Geng, Baoyou; Zhang, Qichun

    2014-01-01

    In this report, three new metal-organic frameworks (MOFs), [Co 3(μ3-OH)(HBTC)(BTC)2Co(HBTC)]·(HTEA) 3·H2O (NTU-Z30), [Co(BTC)] ·HTEA·H2O (NTU-Z31), [Co3(BTC) 4]·(HTEA)4 (NTU-Z32), where H3BTC = 1,3,5-benzenetricarboxylic acid, TEA = triethylamine

  9. Determination of electronic states in crystalline semiconductors and metals by angle-resolved photoemission

    International Nuclear Information System (INIS)

    Mills, K.A.

    1979-08-01

    An important part of the theoretical description of the solid state is band structure, which relies on the existence of dispersion relations connecting the electronic energy and wavevector in materials with translational symmetry. These relations determine the electronic behavior of such materials. The elaboration of accurate band structures, therefore, is of considerable fundamental and practical importance. Angle-resolved photoemission (ARP) spectroscopy provides the only presently available method for the detailed experimental investigation of band structures. This work is concerned with its application to both semiconducting and metallic single crystals

  10. Predicting formation enthalpies of metal hydrides

    DEFF Research Database (Denmark)

    Andreasen, A.

    2004-01-01

    of elements from the periodic table are yet to beexplored. Since experimental determination of thermodynamic properties of the vast combinations of elements is tedious it may be advantagous to have a predictive tool for this task. In this report different ways of predicting #DELTA#H_f for binary andternary...

  11. Predictability of the evolution of hydrogeological and hydrogeochemical systems; geological disposal of nuclear waste in crystalline rocks

    International Nuclear Information System (INIS)

    Murphy, W.M.; Diodato, D.M.

    2009-01-01

    Confidence in long-term geologic isolation of high-level nuclear waste and spent nuclear fuel requires confidence in predictions of the evolution of hydrogeological and hydrogeochemical systems. Prediction of the evolution of hydrogeological and hydrogeochemical systems is based on scientific understanding of those systems in the present - an understanding that can be tested with data from the past. Crystalline rock settings that have been geologically stable for millions of years and longer offer the potential of predictable, long-term waste isolation. Confidence in predictions of geologic isolation of radioactive waste can measured by evaluating the extent to which those predictions and their underlying analyses are consistent with multiple independent lines of evidence identified in the geologic system being analysed, as well as with evidence identified in analogs to that geologic system. The proposed nuclear waste repository at Yucca Mountain, Nevada, United States, differs in significant ways from potential repository sites being considered by other nations. Nonetheless, observations of hydrogeological and hydrogeochemical systems of Yucca Mountain and Yucca Mountain analogs present multiple independent lines of evidence that can be used in evaluating long-term predictions of the evolution of hydrogeological and hydrogeochemical systems at Yucca Mountain. (authors)

  12. Developments in Property Predictions for Weld Metal

    National Research Council Canada - National Science Library

    Olson, D

    2003-01-01

    With the introduction of higher strength low-carbon steels, which have properties that are based on strengthening mechanisms other than the austenitic decomposition, new predictive expressions are required...

  13. Metal-Catalyst-Free Synthesis and Characterization of Single-Crystalline Silicon Oxynitride Nanowires

    Directory of Open Access Journals (Sweden)

    Shuang Xi

    2012-01-01

    Full Text Available Large quantities of single-crystal silicon oxynitride nanowires with high N concentration have been synthesized directly on silicon substrate at 1200°C without using any metal catalyst. The diameter of these ternary nanowires is ranging from 10 to 180 nm with log-normal distribution, and the length of these nanowires varies from a few hundreds of micrometers to several millimeters. A vapor-solid mechanism was proposed to explain the growth of the nanowires. These nanowires are grown to form a disordered mat with an ultrabright white nonspecular appearance. The mat demonstrates highly diffusive reflectivity with the optical reflectivity of around 80% over the whole visible wavelength, which is comparable to the most brilliant white beetle scales found in nature. The whiteness might be resulted from the strong multiscattering of a large fraction of incident light on the disordered nanowire mat. These ultra-bright white nanowires could form as reflecting surface to meet the stringent requirements of bright-white light-emitting-diode lighting for higher optical efficiency. They can also find applications in diverse fields such as sensors, cosmetics, paints, and tooth whitening.

  14. Tensile behavior of Cu50Zr50 metallic glass nanowire with a B2 crystalline precipitate

    Science.gov (United States)

    Sepulveda-Macias, Matias; Amigo, Nicolas; Gutierrez, Gonzalo

    2018-02-01

    A molecular dynamics study of the effect of a single B2-CuZr precipitate on the mechanical properties of Cu50Zr50 metallic glass nanowires is presented. Four different samples are considered: three with a 2, 4 and 6 nm radii precipitate and a precipitate-free sample. These systems are submitted to uniaxial tensile test up to 25% of strain. The interface region between the precipitate and the glass matrix has high local atomic shear strain, activating shear transformation zones, which concentrates in the neighborhood of the precipitate. The plastic regime is dominated by necking, and no localized shear band is observed for the samples with a 4 and 6 nm radii precipitate. In addition, the yield stress decreases as the size of the precipitate increases. Regarding the precipitate structure, no martensitic phase transformation is observed, since neither the shear band hit the precipitate nor the stress provided by the tensile test is enough to initiate the transformation. It is concluded that, in contrast to the case when multiple precipitates are present in the sample, a single precipitate concentrates the shear strain around its surface, eventually causing the failure of the nanowire.

  15. The effect of metallic coatings and crystallinity on the volume expansion of silicon during electrochemical lithiation/delithiation

    KAUST Repository

    McDowell, Matthew T.

    2012-05-01

    Applying surface coatings to alloying anodes for Li-ion batteries can improve rate capability and cycle life, but it is unclear how this second phase affects mechanical deformation during electrochemical reaction. Here, in-situ transmission electron microscopy is employed to investigate the electrochemical lithiation and delithiation of silicon nanowires (NWs) with copper coatings. When copper is coated on only one sidewall, the NW bilayer structure bends during delithiation due to length changes in the silicon. Tensile hoop stress causes conformal copper coatings to fracture during lithiation without undergoing bending deformation. In addition, in-situ and ex-situ observations indicate that a copper coating plays a role in suppressing volume expansion during lithiation. Finally, the deformation characteristics and dimensional changes of amorphous, polycrystalline, and single-crystalline silicon are compared and related to observed electrochemical behavior. This study reveals important aspects of the deformation process of silicon anodes, and the results suggest that metallic coatings can be used to improve rate behavior and to manage or direct volume expansion in optimized silicon anode frameworks. © 2012 Elsevier Ltd.

  16. Effect of the coupling between electronic structure and crystalline structure on some properties of transition metals

    International Nuclear Information System (INIS)

    Nastar, M.

    1994-01-01

    The elastic constants, energetic stabilities and vacancy formation energies in transition metals are calculated within a Tight Binding model. In order to outline the effect of the electronic structure, these properties are represented as functions of band filling. The variation of the shear elastic constants of hexagonal close packed (HCP), body centered cubic (BCC) and face centered cubic (FCC) structures, is in contrast with the roughly parabolic behavior of bulk modulus. The general trends are in very good agreement with available experimental and 'ab initio' data. The vacancy formation energy in the BCC structure shows strong deviations from bell shape behavior with a maximum corresponding approximately to the band filling of group 6. This band filling effect contributes to the noticeable decrease of the self diffusion rate between group 4 and group 6. We demonstrate that the abrupt increase of the C' elastic constant, the NT 1 (0.-1.1) phonon frequency, the energy differences between BCC and HCP and between FCC and HCP as well as the vacancy formation energy, that occurs when going from Zr to Mo, is related to the presence of a pseudo-gap in the density of states of the BCC structure. Using the recursion method, we show that the general trends of these properties are correctly reproduced when considering only a few moments of the density of states (about 6). On the other hand, details such as the elastic constant singularities, are displayed only with an exact calculation of the density of states. (Author). 173 refs., 84 figs., 5 tabs

  17. Structure and Dynamics of the Metal Site of Cadmium-Substituted Carboxypeptidase A in Solution and Crystalline States and under Steady-State peptide Catalysis

    DEFF Research Database (Denmark)

    Bauer, R.; Danielsen, E.; Hemmingsen, L.

    1997-01-01

    are consistent with an intact scissile peptide bond in the enzyme-substrate complex of Bz-Gly-L-Phe and Bz-Gly-Gly-L-Phe. A single nuclear quadrupole interaction (NQI) is observed for the crystalline state of the enzyme between pH 5.7 and pH 9.4. This NQI agrees with calculations based on the metal coordination...... geometry for cadmium in crystalline CPD derived from X-ray diffraction studies. A single broad distribution of NQIs is observed for CPD in sucrose solutions and 0.1 M NaCl at pH values below 6.5. This NQI (NQI-1') has parameters very close to those for the crystalline state. The enzyme metal site......, characterized by this NQI, is converted into two new enzyme metal sites over the pH range of 6.5-8.3. The metal coordination sphere of one of these has a NQI (NQI-1) with parameters similar to those at lower pH values (NQI-1') while the other NQI (NQI-2) is characterized by markedly different NQI parameters...

  18. Predicting the performance of amorphous and crystalline silicon based photovoltaic solar thermal collectors

    International Nuclear Information System (INIS)

    Daghigh, Ronak; Ibrahim, Adnan; Jin, Goh Li; Ruslan, Mohd Hafidz; Sopian, Kamaruzzaman

    2011-01-01

    BIPVT is an application where solar PV/T modules are integrated into the building structure. System design parameters such as thermal conductivity and fin efficiency, type of cells, type of coolant and operating conditions are factors which influence the performance of BIPVT. Attempts have been made to improve the efficiency of building-integrated photovoltaic thermal (BIPVT). A new design concept of water-based PVT collector for building-integrated applications has been designed and evaluated. The results of simulation study of amorphous silicon (a-Si) PV/T and crystalline silicon (c-Si) module types are based on the metrological condition of Malaysia for a typical day in March. At a flow rate of 0.02 kg/s, solar radiation level between 700 and 900 W/m 2 and ambient temperature between 22 and 32 o C, the electrical, thermal and combined photovoltaic thermal efficiencies for the PV/T (a-Si) were 4.9%, 72% and 77%, respectively. Moreover, the electrical, thermal and combined photovoltaic thermal efficiencies of the PV/T (c-Si) were 11.6%, 51% and 63%.

  19. Prediction of toxic metals concentration using artificial intelligence techniques

    Science.gov (United States)

    Gholami, R.; Kamkar-Rouhani, A.; Doulati Ardejani, F.; Maleki, Sh.

    2011-12-01

    Groundwater and soil pollution are noted to be the worst environmental problem related to the mining industry because of the pyrite oxidation, and hence acid mine drainage generation, release and transport of the toxic metals. The aim of this paper is to predict the concentration of Ni and Fe using a robust algorithm named support vector machine (SVM). Comparison of the obtained results of SVM with those of the back-propagation neural network (BPNN) indicates that the SVM can be regarded as a proper algorithm for the prediction of toxic metals concentration due to its relative high correlation coefficient and the associated running time. As a matter of fact, the SVM method has provided a better prediction of the toxic metals Fe and Ni and resulted the running time faster compared with that of the BPNN.

  20. Predicting crystalline lens fall caused by accommodation from changes in wavefront error

    Science.gov (United States)

    He, Lin; Applegate, Raymond A.

    2011-01-01

    PURPOSE To illustrate and develop a method for estimating crystalline lens decentration as a function of accommodative response using changes in wavefront error and show the method and limitations using previously published data (2004) from 2 iridectomized monkey eyes so that clinicians understand how spherical aberration can induce coma, in particular in intraocular lens surgery. SETTINGS College of Optometry, University of Houston, Houston, USA. DESIGN Evaluation of diagnostic test or technology. METHODS Lens decentration was estimated by displacing downward the wavefront error of the lens with respect to the limiting aperture (7.0 mm) and ocular first surface wavefront error for each accommodative response (0.00 to 11.00 diopters) until measured values of vertical coma matched previously published experimental data (2007). Lens decentration was also calculated using an approximation formula that only included spherical aberration and vertical coma. RESULTS The change in calculated vertical coma was consistent with downward lens decentration. Calculated downward lens decentration peaked at approximately 0.48 mm of vertical decentration in the right eye and approximately 0.31 mm of decentration in the left eye using all Zernike modes through the 7th radial order. Calculated lens decentration using only coma and spherical aberration formulas was peaked at approximately 0.45 mm in the right eye and approximately 0.23 mm in the left eye. CONCLUSIONS Lens fall as a function of accommodation was quantified noninvasively using changes in vertical coma driven principally by the accommodation-induced changes in spherical aberration. The newly developed method was valid for a large pupil only. PMID:21700108

  1. A Review on Disorder-Driven Metal-Insulator Transition in Crystalline Vacancy-Rich GeSbTe Phase-Change Materials.

    Science.gov (United States)

    Wang, Jiang-Jing; Xu, Ya-Zhi; Mazzarello, Riccardo; Wuttig, Matthias; Zhang, Wei

    2017-07-27

    Metal-insulator transition (MIT) is one of the most essential topics in condensed matter physics and materials science. The accompanied drastic change in electrical resistance can be exploited in electronic devices, such as data storage and memory technology. It is generally accepted that the underlying mechanism of most MITs is an interplay of electron correlation effects (Mott type) and disorder effects (Anderson type), and to disentangle the two effects is difficult. Recent progress on the crystalline Ge₁Sb₂Te₄ (GST) compound provides compelling evidence for a disorder-driven MIT. In this work, we discuss the presence of strong disorder in GST, and elucidate its effects on electron localization and transport properties. We also show how the degree of disorder in GST can be reduced via thermal annealing, triggering a disorder-driven metal-insulator transition. The resistance switching by disorder tuning in crystalline GST may enable novel multilevel data storage devices.

  2. Predictive testing of performance of metals in HTR service environments

    International Nuclear Information System (INIS)

    Kondo, T.; Shindo, M.; Tamura, M.; Tsuji, H.; Kurata, Y.; Tsukada, T.

    1982-01-01

    Status of the material testing in simulated HTGR environment is reviewed with special attention focused on the methodology of the prediction of performance in long time. Importance of controlling effective chemical potentials relations in the material-environmental interface is stressed in regard of the complex inter-dependent kinetic relation between oxidation and carbon transport. Based on the recent experimental observations, proposals are made to establish some procedures for conservative prediction of the metal performance

  3. Crystalline self-assembly of organic molecules with metal ions at the air-aqueous solution interface. A grazing incidence X-ray scattering study

    DEFF Research Database (Denmark)

    Weissbuch, I.; Buller, R.; Kjær, K.

    2002-01-01

    The advent of intense X-rays from synchrotron sources made possible to probe, at the molecular level, the structural aspects of self-assemblies generated at interfaces. Here we present the two-dimensional (2-D) packing arrangements of two-, three- and multi-component organo-metallic self......-assemblies formed via interfacial reaction at the air-aqueous solution interface, as determined by grazing incidence X-ray diffraction (GIRD) and X-ray specular reflectivity techniques. GIXD yields structural information on the crystalline part of the Langmuir film, including the ions and counterions lateral order...... of metal ions bound to the polar head groups of amphipilic molecules; use of bolaamphiphiles to generate oriented thin films with metal ions arranged in periodic layers; delineation of differences in the lateral organization of metal ions at interfaces as induced by racemates and enantiomerically pure...

  4. Regression model of support vector machines for least squares prediction of crystallinity of cracking catalysts by infrared spectroscopy

    International Nuclear Information System (INIS)

    Comesanna Garcia, Yumirka; Dago Morales, Angel; Talavera Bustamante, Isneri

    2010-01-01

    The recently introduction of the least squares support vector machines method for regression purposes in the field of Chemometrics has provided several advantages to linear and nonlinear multivariate calibration methods. The objective of the paper was to propose the use of the least squares support vector machine as an alternative multivariate calibration method for the prediction of the percentage of crystallinity of fluidized catalytic cracking catalysts, by means of Fourier transform mid-infrared spectroscopy. A linear kernel was used in the calculations of the regression model. The optimization of its gamma parameter was carried out using the leave-one-out cross-validation procedure. The root mean square error of prediction was used to measure the performance of the model. The accuracy of the results obtained with the application of the method is in accordance with the uncertainty of the X-ray powder diffraction reference method. To compare the generalization capability of the developed method, a comparison study was carried out, taking into account the results achieved with the new model and those reached through the application of linear calibration methods. The developed method can be easily implemented in refinery laboratories

  5. Stability and predictability in younger crystalline rock system: Japanese Islands case

    International Nuclear Information System (INIS)

    Yoshida, S.

    2009-01-01

    The Japanese Islands consist of igneous, sedimentary, and metamorphic rocks ranging in age from Paleozoic to Cenozoic. Among these, Carboniferous to Paleogene rocks occupy about 60% of the total area of the Japanese Islands. It should be noted that Quaternary volcanic rocks occupy only about 9% of the total area, although Quaternary volcanoes occur throughout the Japanese Islands. Long-term stability and predictability in the rock system are discussed in terms of volcanic activity, active faulting, and plate motion. Volcanic activity in the Japanese Islands is intimately related to subduction of the Pacific Plate and the Philippine Sea Plate. The volcanic front related to the Pacific and the Philippine Sea plates has been essentially fixed since about 6 Ma. The main active faults, which are distributed sporadically throughout the Japanese Islands, number about 150 and have been extensively investigated. The modes of the Pacific Plate and the Philippine Sea Plate have been essentially invariable since 10 Ma and 6 Ma, respectively. These lines of evidence imply that volcanism and tectonism in the Japanese Islands will scarcely change for hundreds of thousands of years into the future. It is clear that many places suitable for geological disposal will be present in this rock system. (author)

  6. Metal impurities profile in a 450kg multi-crystalline silicon ingot by Cold Neutron Prompt Gamma-ray Activation Analysis

    International Nuclear Information System (INIS)

    Baek, Hani; Sun, Gwang Min; Kim, Ji seok; Oh, Mok; Chung, Yong Sam; Moon, Jong Hwa; Kim, Sun Ha; Baek, Sung Yeol; Tuan, Hoang Sy Minh

    2014-01-01

    Metal impurities are harmful to multi-crystalline silicon solar cells. They reduce solar cell conversion efficiencies through increased carrier recombination. They are present as isolated point-like impurities or precipitates. This work is to study the concentration profiles of some metal impurities of the directionally solidified 450kg multi-crystalline silicon ingot grown for solar cell production. The concentration of such impurities are generally below 10 15 cm -3 , and as such cannot be detected by physical techniques such as secondary-ion-mass spectroscopy(SIMS). So, we have tried to apply Cold Neutron - Prompt Gamma ray Activation Analysis(CN-PGAA) at the HANARO reactor research. The impurity concentrations of Au, Mn, Pt, Mo of a photovoltaic grade multi-crystalline silicon ingot appear by segregation from the liquid to the solid phase in the central region of the ingot during the crystallization. In the impurities concentration of the bottom region is higher than middle region due to the solid state diffusion. Towards the top region the segregation impurities diffused, during cooling process

  7. Predictive modeling of reactive wetting and metal joining.

    Energy Technology Data Exchange (ETDEWEB)

    van Swol, Frank B.

    2013-09-01

    The performance, reproducibility and reliability of metal joints are complex functions of the detailed history of physical processes involved in their creation. Prediction and control of these processes constitutes an intrinsically challenging multi-physics problem involving heating and melting a metal alloy and reactive wetting. Understanding this process requires coupling strong molecularscale chemistry at the interface with microscopic (diffusion) and macroscopic mass transport (flow) inside the liquid followed by subsequent cooling and solidification of the new metal mixture. The final joint displays compositional heterogeneity and its resulting microstructure largely determines the success or failure of the entire component. At present there exists no computational tool at Sandia that can predict the formation and success of a braze joint, as current capabilities lack the ability to capture surface/interface reactions and their effect on interface properties. This situation precludes us from implementing a proactive strategy to deal with joining problems. Here, we describe what is needed to arrive at a predictive modeling and simulation capability for multicomponent metals with complicated phase diagrams for melting and solidification, incorporating dissolutive and composition-dependent wetting.

  8. Ericksen number and Deborah number cascade predictions of a model for liquid crystalline polymers for simple shear flow

    Science.gov (United States)

    Klein, D. Harley; Leal, L. Gary; García-Cervera, Carlos J.; Ceniceros, Hector D.

    2007-02-01

    We consider the behavior of the Doi-Marrucci-Greco (DMG) model for nematic liquid crystalline polymers in planar shear flow. We found the DMG model to exhibit dynamics in both qualitative and quantitative agreement with experimental observations reported by Larson and Mead [Liq. Cryst. 15, 151 (1993)] for the Ericksen number and Deborah number cascades. For increasing shear rates within the Ericksen number cascade, the DMG model displays three distinct regimes: stable simple shear, stable roll cells, and irregular structure accompanied by disclination formation. In accordance with experimental observations, the model predicts both ±1 and ±1/2 disclinations. Although ±1 defects form via the ridge-splitting mechanism first identified by Feng, Tao, and Leal [J. Fluid Mech. 449, 179 (2001)], a new mechanism is identified for the formation of ±1/2 defects. Within the Deborah number cascade, with increasing Deborah number, the DMG model exhibits a streamwise banded texture, in the absence of disclinations and roll cells, followed by a monodomain wherein the mean orientation lies within the shear plane throughout the domain.

  9. STRUCTURAL INTERACTIONS OF HYDROGEN WITH BULK AMORPHOUS MICROSTRUCTURES IN METALLIC SYSTEMS UNDERSTANDING THE ROLE OF PARTIAL CRYSTALLINITY ON PERMEATION AND EMBRITTLEMENT

    Energy Technology Data Exchange (ETDEWEB)

    Brinkman, Kyle; Fox, Elise; Korinko, Paul; Adams, Thad

    2010-05-10

    The development of metallic glasses in bulk form has led to a resurgence of interest into the utilization of these materials for a variety of applications. A potentially exciting application for these bulk metallic glass (BMG) materials is their use as composite membranes to replace high cost Pd/Pd-alloy membranes for enhanced gas separation processes. One of the major drawbacks to the industrial use of Pd/Pd-alloy membranes is that during cycling above and below a critical temperature an irreversible change takes place in the palladium lattice structure which can result in significant damage to the membrane. Furthermore, the cost associated with Pd-based membranes is a potential detractor for their continued use and BMG alloys offer a potentially attractive alternative. Several BMG alloys have been shown to possess high permeation rates, comparable to those measured for pure Pd metal. In addition, high strength and toughness when either in-situ or ex-situ second phase dispersoids are present. Both of these properties, high permeation and high strength/toughness, potentially make these materials attractive for gas separation membranes that could resist hydrogen 'embrittlement'. However, a fundamental understanding of the relationship between partially crystalline 'structure'/devitrification and permeation/embrittlement in these BMG materials is required in order to determine the operating window for separation membranes and provide additional input to the material synthesis community for improved alloy design. This project aims to fill the knowledge gap regarding the impact of crystallization on the permeation properties of metallic glass materials. The objectives of this study are to (i) determine the crystallization behavior in different gas environments of Fe and Zr based commercially available bulk metallic glass and (ii) quantify the effects of partial crystallinity on the hydrogen permeation properties of these metallic glass membranes.

  10. Empirical prediction of optical transitions in metallic armchair SWCNTs

    Directory of Open Access Journals (Sweden)

    G. R. Ahmed Jamal

    2015-12-01

    Full Text Available In this work, a quick and effective method to calculate the second and third optical transition energies of metallic armchair single-wall carbon nanotubes (SWCNT is presented. In this proposed method, the transition energy of any armchair SWCNT can be predicted directly by knowing its one chiral index as both of its chiral indices are same. The predicted results are compared with recent experimental data and found to be accurate over a wide diameter range from 2 to 4.8 nm. The empirical equation proposed here is also compared with that proposed in earlier works. The proposed way may help the research works or applications where information of optical transitions of armchair metallic nanotubes is needed.

  11. Predicting the optimal process window for the coating of single-crystalline organic films with mobilities exceeding 7 cm2/Vs.

    Science.gov (United States)

    Janneck, Robby; Vercesi, Federico; Heremans, Paul; Genoe, Jan; Rolin, Cedric

    2016-09-01

    Organic thin film transistors (OTFTs) based on single crystalline thin films of organic semiconductors have seen considerable development in the recent years. The most successful method for the fabrication of single crystalline films are solution-based meniscus guided coating techniques such as dip-coating, solution shearing or zone casting. These upscalable methods enable rapid and efficient film formation without additional processing steps. The single-crystalline film quality is strongly dependent on solvent choice, substrate temperature and coating speed. So far, however, process optimization has been conducted by trial and error methods, involving, for example, the variation of coating speeds over several orders of magnitude. Through a systematic study of solvent phase change dynamics in the meniscus region, we develop a theoretical framework that links the optimal coating speed to the solvent choice and the substrate temperature. In this way, we can accurately predict an optimal processing window, enabling fast process optimization. Our approach is verified through systematic OTFT fabrication based on films grown with different semiconductors, solvents and substrate temperatures. The use of best predicted coating speeds delivers state of the art devices. In the case of C8BTBT, OTFTs show well-behaved characteristics with mobilities up to 7 cm2/Vs and onset voltages close to 0 V. Our approach also explains well optimal recipes published in the literature. This route considerably accelerates parameter screening for all meniscus guided coating techniques and unveils the physics of single crystalline film formation.

  12. Surface structure determinations of crystalline ionic thin films grown on transition metal single crystal surfaces by low energy electron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Roberts, Joel Glenn [Univ. of California, Berkeley, CA (United States)

    2000-05-01

    The surface structures of NaCl(100), LiF(100) and alpha-MgCl2(0001) adsorbed on various metal single crystals have been determined by low energy electron diffraction (LEED). Thin films of these salts were grown on metal substrates by exposing the heated metal surface to a molecular flux of salt emitted from a Knudsen cell. This method of investigating thin films of insulators (ionic salts) on a conducting substrate (metal) circumvents surface charging problems that plagued bulk studies, thereby allowing the use of electron-based techniques to characterize the surface.

  13. Numerical Prediction of Springback Shape of Severely Bent Sheet Metal

    International Nuclear Information System (INIS)

    Iwata, Noritoshi; Murata, Atsunobu; Yogo, Yasuhiro; Tsutamori, Hideo; Niihara, Masatomo; Ishikura, Hiroshi; Umezu, Yasuyoshi

    2007-01-01

    In the sheet metal forming simulation, the shell element widely used is assumed as a plane stress state based on the Mindlin-Reissner theory. Numerical prediction with the conventional shell element is not accurate when the bending radius is small compared to the sheet thickness. The main reason is because the strain and stress formulation of the conventional shell element does not fit the actual phenomenon. In order to predict precisely the springback of a bent sheet with a severe bend, a measurement method for through-thickness strain has been proposed. The strain was formulated based on measurement results and calculation results from solid element. Through-thickness stress distribution was formulated based on the equilibrium. The proposed shell element based on the formulations was newly introduced into the FEM code. The accuracy of this method's prediction of the springback shape of two bent processes has been confirmed. As a result, it was found that the springback shape even in severe bending can be predicted with high accuracy. Moreover, the calculation time in the proposed shell element is about twice that in the conventional shell element, and has been shortened to about 1/20 compared to a solid element

  14. Evaluation of Ce3+ and alkali metal ions Co-doped LiSrAlF6 crystalline scintillators

    International Nuclear Information System (INIS)

    Wakahara, Shingo; Yanagida, Takayuki; Fujimoto, Yutaka; Yokota, Yuui; Pejchal, Jan; Kurosawa, Shunsuke; Suzuki, Shotaro; Kawaguchi, Noriaki; Fukuda, Kentaro; Yoshikawa, Akira

    2013-01-01

    High scintillation efficiency of Eu-doped LiSrAlF 6 (LiSAF) and LiCaAlF 6 (LiCAF) codoped with alkali metal ions has been reported in our recent studies. Thus in this paper, we demonstrated the scintillation properties of 1% Ce-doped LiSAF crystals with 1% alkali metal ions co-doping to increase the light yield and understand the scintillation mechanism. The crystals showed intense emission band corresponding to the 5d-4f transition of Ce 3+ , and their light yields under thermal neutron excitation were higher than that of the Ce only doped crystal. Especially, the light yield of Ce–Na co-doped crystal exceeded about two times that of Ce only doped one. -- Highlights: ► Ce-doped and alkali metal co-doped LiSAF crystals were grown by μ-PD method. ► Alkali metal co-doped crystals showed higher light yield than Ce only doped crystal. ► Decay time of alkali metal co-doped LiSAF were longer than that of Ce only doped one

  15. Electrical analysis of high dielectric constant insulator and metal gate metal oxide semiconductor capacitors on flexible bulk mono-crystalline silicon

    KAUST Repository

    Ghoneim, Mohamed T.; Rojas, Jhonathan Prieto; Young, Chadwin D.; Bersuker, Gennadi; Hussain, Muhammad Mustafa

    2015-01-01

    We report on the electrical study of high dielectric constant insulator and metal gate metal oxide semiconductor capacitors (MOSCAPs) on a flexible ultra-thin (25 μm) silicon fabric which is peeled off using a CMOS compatible process from a standard

  16. Thermodynamics of Crystalline States

    CERN Document Server

    Fujimoto, Minoru

    2010-01-01

    Thermodynamics is a well-established discipline of physics for properties of matter in thermal equilibrium surroundings. Applying to crystals, however, the laws encounter undefined properties of crystal lattices, which therefore need to be determined for a clear and well-defined description of crystalline states. Thermodynamics of Crystalline States explores the roles played by order variables and dynamic lattices in crystals in a wholly new way. This book is divided into three parts. The book begins by clarifying basic concepts for stable crystals. Next, binary phase transitions are discussed to study collective motion of order variables, as described mostly as classical phenomena. In the third part, the multi-electron system is discussed theoretically, as a quantum-mechanical example, for the superconducting state in metallic crystals. Throughout the book, the role played by the lattice is emphasized and examined in-depth. Thermodynamics of Crystalline States is an introductory treatise and textbook on meso...

  17. Poly(vinyl chloride) membrane alkali metal ion-selective electrodes based on crystalline synthetic zeolite of the Faujasite type

    International Nuclear Information System (INIS)

    Aghai, H.; Giahi, M.; Arvand Barmehi, M.

    2002-01-01

    Potentiometric electrodes based on the incorporation of zeolite particle in to poly (vinyl chloride) (pvc) membranes are described. The electrodes characteristics are evaluated regarding the response towards alkali ions. Pvc membranes plasticised with dibutyl phthalate and without lipophilic additives (co-exchanger) were used throughout this study. The electrode exhibits a Nernst ion response over the alkali metal cations concentration a range of 1.0x10 - 4 - 1.0 x 10 1 M with a slop of 57.0 ± 0.9 mV per decade of concentration a working ph range (3.0- 9.0) and a fast response time (≤15 c). The selective coefficients for cesium ion as test species with respect to alkaline earth, ammonium and some heavy metal ions were determined. Zeolite-PVC electrodes were applied to the determination of ionic surfactant

  18. Reflectance study on the metal-insulator transition driven by crystallinity change in poly(3,4-ethylenedioxy thiophene)/poly(styrenesulfonate) films

    International Nuclear Information System (INIS)

    Cho, Shinuk; Park, Sungheum; Lee, Kwanghee

    2005-01-01

    We report optical reflectance, R(ω), studies on free-standing films of poly(3,4-ethylene dioxy thiophene)/poly(style ne sulfonate) (PEDOT-PSS) measured over a range from 0.02 - 5.0 eV. When the PEDOT-PSS films were prepared at an elevated temperature of 60 .deg. C, the films exhibit an increased dc-conductivity (σ dc ∼ 104 S/cm) and an optical conductivity, σ(ω), in the intraband transitions below 1.0 eV as compared with the films prepared at room temperature (σ dc ∼ 47 S/cm). Detailed analysis of σ(ω) in terms of the 'localization-modified Drude (LMD) model' demonstrated that the heat-treated PEDOT-PSS was a disordered metal near the metal-insulator transition (MIT) while the as-grown films could be better described as a Fermi glass on the insulating side of MIT. The heat-annealing process increased the degree of crystallinity of the films, thereby inducing a MIT near the critical limit.

  19. Application of CTLM method combining interfacial structure characterization to investigate contact formation of silver paste metallization on crystalline silicon solar cells

    Science.gov (United States)

    Xiong, Shenghu; Yuan, Xiao; Tong, Hua; Yang, Yunxia; Liu, Cui; Ye, Xiaojun; Li, Yongsheng; Wang, Xianhao; Luo, Lan

    2018-04-01

    Circular transmission line model (CTLM) measurements were applied to study the contact formation mechanism of the silver paste metallization on n-type emitter of crystalline silicon solar cells. The electrical performance parameters ρc,Rsk , and Lt , which are related to the physical and chemical states of the multiphase materials at the interface, were extracted from the CTLM measurements, and were found to be sensitive to sintering temperature. As the temperature increased from 585 °C to 780 °C, initially the ρc value decreased rapidly, then flattened out and increased slightly. The order of resistivity magnitude was restricted by the SiNx passivation layer in the early sintering stages, and relied on the carrier tunneling probability affected by the precipitated silver crystallites or colloids, emitter doping concentration and molten glass layer. Based on the calculations that the sheet resistance underneath the electrode was reduced form 110 Ω / □ to 0.186 Ω / □ , it could be inferred that there was formation of a highly conductive layer of silver crystallites and colloids contained glass on the emitter. The transfer length Lt exhibited a U-shaped variation along with the temperature, reflecting the variation of the interfacial electrical properties. Overall, this article shows that the CTLM method can become a new powerful tool for researchers to meet the challenges of silver paste metallization innovation for manufacturing high-efficiency silicon solar cells.

  20. Modelling chelate-Induced phytoextraction: functional models predicting bioavailability of metals in soil, metal uptake and shoot biomass

    Directory of Open Access Journals (Sweden)

    Pasqualina Sacco

    Full Text Available Chelate-induced phytoextraction of heavy metals from contaminated soils requires special care to determine, a priori, the best method of chelate application, in terms of both dose and timing. In fact, the chelate dose must assure the bioavailability of the metal to the plant without increasing leaching risk and giving toxic effects. Three mathematical models are here proposed for usefully interpreting the processes taking place: a increased soil bioavailability of metals by chelants; b metal uptake by plants; c variation in plant biomass. The models are implemented and validated using data from pot and lysimeter trials. Both the chelate dose and the time elapsed since its application affected metal bioavailability and plant response. Contrariwise, the distribution strategy (single vs. split application seems to produce significant differences both in plant growth and metal uptake, but not in soil metal bioavailability. The proposed models may help to understand and predict the chelate dose – effect relationship with less experimental work.

  1. Modelling chelate-Induced phytoextraction: functional models predicting bioavailability of metals in soil, metal uptake and shoot biomass

    Directory of Open Access Journals (Sweden)

    Pasqualina Sacco

    2006-06-01

    Full Text Available Chelate-induced phytoextraction of heavy metals from contaminated soils requires special care to determine, a priori, the best method of chelate application, in terms of both dose and timing. In fact, the chelate dose must assure the bioavailability of the metal to the plant without increasing leaching risk and giving toxic effects. Three mathematical models are here proposed for usefully interpreting the processes taking place: a increased soil bioavailability of metals by chelants; b metal uptake by plants; c variation in plant biomass. The models are implemented and validated using data from pot and lysimeter trials. Both the chelate dose and the time elapsed since its application affected metal bioavailability and plant response. Contrariwise, the distribution strategy (single vs. split application seems to produce significant differences both in plant growth and metal uptake, but not in soil metal bioavailability. The proposed models may help to understand and predict the chelate dose – effect relationship with less experimental work.

  2. Predicting toxic heavy metal movements in upper Sanyati catchment ...

    African Journals Online (AJOL)

    Water samples from boreholes located in areas where mining, mineral processing and agricultural activities were dominant, yielded the highest values of toxic heavy metals. Dilution Attenuation Factor (DAF) for each toxic heavy metal was calculated to observe metal behaviour along the contaminant path for each season.

  3. Lateral topological crystalline insulator heterostructure

    Science.gov (United States)

    Sun, Qilong; Dai, Ying; Niu, Chengwang; Ma, Yandong; Wei, Wei; Yu, Lin; Huang, Baibiao

    2017-06-01

    The emergence of lateral heterostructures fabricated by two-dimensional building blocks brings many exciting realms in material science and device physics. Enriching available nanomaterials for creating such heterostructures and enabling the underlying new physics is highly coveted for the integration of next-generation devices. Here, we report a breakthrough in lateral heterostructure based on the monolayer square transition-metal dichalcogenides MX2 (M  =  W, X  =  S/Se) modules. Our results reveal that the MX2 lateral heterostructure (1S-MX2 LHS) can possess excellent thermal and dynamical stability. Remarkably, the highly desired two-dimensional topological crystalline insulator phase is confirmed by the calculated mirror Chern number {{n}\\text{M}}=-1 . A nontrivial band gap of 65 meV is obtained with SOC, indicating the potential for room-temperature observation and applications. The topologically protected edge states emerge at the edges of two different nanoribbons between the bulk band gap, which is consistent with the mirror Chern number. In addition, a strain-induced topological phase transition in 1S-MX2 LHS is also revealed, endowing the potential utilities in electronics and spintronics. Our predictions not only introduce new member and vitality into the studies of lateral heterostructures, but also highlight the promise of lateral heterostructure as appealing topological crystalline insulator platforms with excellent stability for future devices.

  4. Nanoscale leakage current measurements in metal organic chemical vapor deposition crystalline SrTiO3 films

    International Nuclear Information System (INIS)

    Rozier, Y.; Gautier, B.; Hyvert, G.; Descamps, A.; Plossu, C.; Dubourdieu, C.; Ducroquet, F.

    2009-01-01

    The properties of SrTiO 3 thin films, grown by liquid injection metal organic chemical vapor deposition on Si/SiO 2 , using a mixture of precursors, have been investigated at the nanoscale using an Atomic Force Microscope in the so-called Conductive Atomic Force Microscopy mode. Maps of the leakage currents with a nanometric resolution have been obtained on films elaborated at different temperatures and stoichiometries in order to discriminate the role of each parameter on the onset of leakage currents in the resulting layers. It appears that the higher the deposition temperature, the higher the leakage currents of the films. The mapping with a nanometric precision allows to show a heterogeneous behaviour of the surface with leaky grains and insulating boundaries. The study of films elaborated at the same temperature with different compositions supports the assumption that the leakage currents on Ti-rich layers are far higher than on Sr-rich layers

  5. Concentrator bifacial crystalline silicon solar cells with multi-wire metallization attached to TCO layers using transparent conductive polymers

    Science.gov (United States)

    Untila, Gennady; Chebotareva, Alla; Kost, Tatiana; Salazkin, Sergei; Shaposhnikova, Vera; Shvarts, Maxim

    2017-09-01

    Replacing expensive silver with inexpensive copper for the metallization of silicon wafer solar cells can lead to substantial reductions in material costs associated with cell production. A promising approach is the use of multi-wire design. This technology uses many wires in the place of busbars, and the copper wires are "soldered" during the low-temperature lamination process to the fingers (printed or plated) or to the transparent conductive oxide (TCO) layer, e.g. in the case of the α-Si/c-Si heterojunction cells. Here we describe a solar cell design in which wires are attached to TCO layers using transparent conductive polymer (TCP) films. To this end, we have synthesized a number of thermoplastics, poly(arylene ether ketone) copolymers (co-PAEKs), containing phthalide in their main chain. The fraction of phthalide-containing units in the copolymers was p = 3, 5, 15, and 50 mol %. With increasing p, the peak strain temperature of the co-PAEKs rises from 205 to 290 °C and their optical band gap and refractive index increase from 3.12 to 3.15 eV and from 1.6 to 1.614, respectively. The copolymers have a negligible absorption coefficient in the wavelength range 400- 1100 nm. When exposed to an excess pressure of 1 atm or above, co-PAEK films less than 30 µm in thickness undergo a transition from a dielectric to a conductive state. The resistivity (ρC) of wire/TCP/TCO (ITO = In2O3:Sn and IFO = In2O3:F) contacts ranges from 0.37 to 1.43 mΩ cm2. The polymer with the highest phthalide content (p = 50 mol %) has the lowest ρC. The average work of adhesion per unit area determined by pulling off the wires from the polymer surface depends on both the phthalide content of the co-PAEKs and their reduced viscosity, ranging from 14.3 to 43.5 N/cm. The highest value was obtained for the co-PAEK with p = 50 mol %. We have fabricated low-concentration bifacial IFO/(n+pp+)Cz-Si/ITO solar cells with a wire contact grid attached to IFO and ITO using a co-PAEK film. The

  6. Gravure-Offset Printed Metallization of Multi-Crystalline Silicon Solar Cells with Low Metal-Line Width for Mass Production.

    Science.gov (United States)

    Lee, Jonghwan; Jeong, Chaehwan

    2016-05-01

    The gravure offset method has been developed toward an industrially viable printing technique for electronic circuitry. In this paper, a roller type gravure offset manufacturing process was developed to fabricate fine line for using front electrode for solar cells. In order to obtain the optimum metallization printing lines, thickness of 20 μm which is narrow line is required. The main targets are the reduction of metallized area to reduce the shading loss, and a high conductivity to transport the current as loss free as possible out of the cell. However, it is well known that there is a poor contact resistance between the front Ag electrode and the n(+) emitter. Nickel plating was conducted to prevent the increase of contact resistance and the increase of fill factor (FF). The performance of n-Si/Ag (seed layer)/Ni solar cells were observed in 609 mV of open circuit voltage, 35.54 mA/cm2 of short circuit current density, 75.75% of fill factor, and 16.04% of conversion efficiency.

  7. Thermodynamics of Crystalline States

    CERN Document Server

    Fujimoto, Minoru

    2013-01-01

    Thermodynamics is a well-established discipline of physics for properties of matter in thermal equilibrium with the surroundings. Applying to crystals, however, the laws encounter undefined properties of crystal lattice, which therefore need to be determined for a clear and well-defined description of crystalline states. Thermodynamics of Crystalline States explores the roles played by order variables and dynamic lattices in crystals in a wholly new way. The book begins by clarifying basic concepts for stable crystals. Next, binary phase transitions are discussed to study collective motion of order variables, as described mostly as classical phenomena. New to this edition is the examination of magnetic crystals, where magnetic symmetry is essential for magnetic phase transitions. The multi-electron system is also discussed  theoretically, as a quantum-mechanical example, for superconductivity in metallic crystals. Throughout the book, the role played by the lattice is emphasized and studied in-depth. Thermod...

  8. Characterization of crystallinity of Ge{sub 1−x}Sn{sub x} epitaxial layers grown using metal-organic chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Inuzuka, Yuki [Department of Crystalline Materials Science, Graduate School of Engineering, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8603 (Japan); Ike, Shinichi; Asano, Takanori [Department of Crystalline Materials Science, Graduate School of Engineering, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8603 (Japan); Japan Society for the Promotion of Science, Chiyoda-ku, Tokyo 102-8472 (Japan); Takeuchi, Wakana [Department of Crystalline Materials Science, Graduate School of Engineering, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8603 (Japan); Nakatsuka, Osamu, E-mail: nakatuka@alice.xtal.nagoya-u.ac.jp [Department of Crystalline Materials Science, Graduate School of Engineering, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8603 (Japan); Zaima, Shigeaki [Department of Crystalline Materials Science, Graduate School of Engineering, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8603 (Japan); EcoTopia Science Institute, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8603 (Japan)

    2016-03-01

    The epitaxial growth of a Ge{sub 1−x}Sn{sub x} layer was examined using metal-organic chemical vapor deposition (MOCVD) with two types of Ge precursors; tetra-ethyl-germane (TEGe) and tertiary-butyl-germane (TBGe); and the Sn precursor tri-butyl-vinyl-tin (TBVSn). Though the growth of a Ge{sub 1−x}Sn{sub x} layer on a Ge(001) substrate by MOCVD has been reported, a high-Sn-content Ge{sub 1−x}Sn{sub x} layer and the exploration of MO material combinations for Ge{sub 1−x}Sn{sub x} growth have not been reported. Therefore, the epitaxial growth of a Ge{sub 1−x}Sn{sub x} layer on Ge(001) and Si(001) substrates was examined using these precursors. The Ge{sub 1−x}Sn{sub x} layers were pseudomorphically grown on a Ge(001) substrate, while the Ge{sub 1−x}Sn{sub x} layer with a high degree of strain relaxation was obtained on a Si(001) substrate. Additionally, it was found that the two Ge precursors have different growth temperature ranges, where the TBGe could realize a higher growth rate at a lower growth temperature than the TEGe. The Ge{sub 1−x}Sn{sub x} layers grown using a combination of TBGe and TBVSn exhibited a higher crystalline quality and a smoother surface compared with the Ge{sub 1−x}Sn{sub x} layer prepared by low-temperature molecular beam epitaxy. In this study, a Ge{sub 1−x}Sn{sub x} epitaxial layer with a Sn content as high as 5.1% on a Ge(001) substrate was achieved by MOCVD at 300 °C. - Highlights: • Tertiary-butyl-germane and tri-butyl-vinyl-tin are suitable for Ge{sub 1−x}Sn{sub x} MOCVD growth. • We achieved a Sn content of 5.1% in Ge{sub 1−x}Sn{sub x} epitaxial layer on Ge(001). • The Ge{sub 1−x}Sn{sub x} layers grown on Ge and Si by MOCVD have high crystalline quality.

  9. Predictive Model for the Meniscus-Guided Coating of High-Quality Organic Single-Crystalline Thin Films.

    Science.gov (United States)

    Janneck, Robby; Vercesi, Federico; Heremans, Paul; Genoe, Jan; Rolin, Cedric

    2016-09-01

    A model that describes solvent evaporation dynamics in meniscus-guided coating techniques is developed. In combination with a single fitting parameter, it is shown that this formula can accurately predict a processing window for various coating conditions. Organic thin-film transistors (OTFTs), fabricated by a zone-casting setup, indeed show the best performance at the predicted coating speeds with mobilities reaching 7 cm 2 V -1 s -1 . © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Multiple metals predict prolactin and thyrotropin (TSH) levels in men

    Energy Technology Data Exchange (ETDEWEB)

    Meeker, John D., E-mail: meekerj@umich.edu [Department of Environmental Health Sciences, University of Michigan School of Public Health, 6635 SPH Tower, 109 S. Observatory St., Ann Arbor, MI 48109 (United States); Rossano, Mary G. [Department of Animal and Food Sciences, University of Kentucky, Lexington, KY (United States); Protas, Bridget [Department of Epidemiology, Michigan State University, East Lansing, MI (United States); Diamond, Michael P.; Puscheck, Elizabeth [Department of Obstetrics and Gynecology, Wayne State University, Detroit, MI (United States); Daly, Douglas [Grand Rapids Fertility and IVF, Grand Rapids, MI (United States); Paneth, Nigel [Department of Obstetrics and Gynecology, Michigan State University, East Lansing, MI (United States); Wirth, Julia J. [Department of Epidemiology, Michigan State University, East Lansing, MI (United States); Department of Obstetrics and Gynecology, Michigan State University, East Lansing, MI (United States)

    2009-10-15

    Exposure to a number of metals can affect neuroendocrine and thyroid signaling, which can result in adverse effects on development, behavior, metabolism, reproduction, and other functions. The present study assessed the relationship between metal concentrations in blood and serum prolactin (PRL) and thyrotropin (TSH) levels, markers of dopaminergic, and thyroid function, respectively, among men participating in a study of environmental influences on male reproductive health. Blood samples from 219 men were analyzed for concentrations of 11 metals and serum levels of PRL and TSH. In multiple linear regression models adjusted for age, BMI and smoking, PRL was inversely associated with arsenic, cadmium, copper, lead, manganese, molybdenum, and zinc, but positively associated with chromium. Several of these associations (Cd, Pb, Mo) are consistent with limited studies in humans or animals, and a number of the relationships (Cr, Cu, Pb, Mo) remained when additionally considering multiple metals in the model. Lead and copper were associated with non-monotonic decrease in TSH, while arsenic was associated with a dose-dependent increase in TSH. For arsenic these findings were consistent with recent experimental studies where arsenic inhibited enzymes involved in thyroid hormone synthesis and signaling. More research is needed for a better understanding of the role of metals in neuroendocrine and thyroid function and related health implications.

  11. Multiple metals predict prolactin and thyrotropin (TSH) levels in men

    International Nuclear Information System (INIS)

    Meeker, John D.; Rossano, Mary G.; Protas, Bridget; Diamond, Michael P.; Puscheck, Elizabeth; Daly, Douglas; Paneth, Nigel; Wirth, Julia J.

    2009-01-01

    Exposure to a number of metals can affect neuroendocrine and thyroid signaling, which can result in adverse effects on development, behavior, metabolism, reproduction, and other functions. The present study assessed the relationship between metal concentrations in blood and serum prolactin (PRL) and thyrotropin (TSH) levels, markers of dopaminergic, and thyroid function, respectively, among men participating in a study of environmental influences on male reproductive health. Blood samples from 219 men were analyzed for concentrations of 11 metals and serum levels of PRL and TSH. In multiple linear regression models adjusted for age, BMI and smoking, PRL was inversely associated with arsenic, cadmium, copper, lead, manganese, molybdenum, and zinc, but positively associated with chromium. Several of these associations (Cd, Pb, Mo) are consistent with limited studies in humans or animals, and a number of the relationships (Cr, Cu, Pb, Mo) remained when additionally considering multiple metals in the model. Lead and copper were associated with non-monotonic decrease in TSH, while arsenic was associated with a dose-dependent increase in TSH. For arsenic these findings were consistent with recent experimental studies where arsenic inhibited enzymes involved in thyroid hormone synthesis and signaling. More research is needed for a better understanding of the role of metals in neuroendocrine and thyroid function and related health implications.

  12. Predicting Metal Speciation & Bioavailability via Estimation of Metal-Organic Thermodynamic Properties

    Science.gov (United States)

    Prasad, A.; Howells, A. E.; Shock, E.

    2017-12-01

    The biological fate of any metal depends on its chemical form in the environment. Arsenic for example, is extremely toxic in the form of inorganic As+3 but completely benign in the organic form of arsenobetaine. Thus, given an exhaustive set of reactions and their equilibrium constants (logK), the bioavailability of any metal can be obtained for blood plasma, hydrothermal fluids or any system of interest. While many data exist for metal-inorganic ligands, logK data covering the temperature range of life for metal-organic complexes are sparse. Hence, we decided to estimate metal-organic logK values from correlations with the commonly available values of ligand pKa. Metal ion specific correlations were made with ligands classified according to their electron donor atoms, denticity and other chemical factors. While this approach has been employed before (Carbonaro et al. 2007, GCA 71, 3958-3968), new correlations were developed that provide estimates even when no metal-organic logK is available. In addition, we have used the same methods to make estimates of metal-organic entropy of association (ΔaS), which can provide logK for any temperature of biological relevance. Our current correlations employ logK and ΔaS data from 30 metal ions (like the biologically relevant Fe+3 & Zn+2) and 74 ligands (like formate and ethylenediamine), which can be expanded to estimate the metal-ligand reaction properties for these 30 metal ions with a possibly limitless number of ligands that may belong to our categories of ligands. With the help of such data, copper speciation was obtained for a defined growth medium for methanotrophs employed by Morton et al. (2000, AEM 66, 1730-1733) that agrees with experimental measurements showing that the free metal ion may not be the bioavailable form in all conditions. These results encourage us to keep filling the gaps in metal-organic logK data and continue finding relationships between biological responses (like metal-accumulation ratios

  13. Cooperative Magnetism in Crystalline N-Aryl-Substituted Verdazyl Radicals: First-Principles Predictions and Experimental Results.

    Science.gov (United States)

    Eusterwiemann, Steffen; Dresselhaus, Thomas; Doerenkamp, Carsten; Janka, Oliver; Niehaus, Oliver; Massolle, Anja; Daniliuc, Constantin G; Eckert, Hellmut; Pöttgen, Rainer; Neugebauer, Johannes; Studer, Armido

    2017-05-02

    We report on a series of eight diaryl-6-oxo-verdazyl radicals containing a tert-butyl group at the C(3) position with regard to their crystal structure and magnetic properties by means of magnetic susceptibility measurements in combination with quantum chemical calculations using a first-principles bottom-up approach. The latter method allows for a qualitative prediction and detailed analysis of the correlation between the solid-state architecture and magnetic properties. Although the perturbation in the molecular structure by varying the substituent on the N-aryl ring may appear small, the effects upon the structural parameters controlling intermolecular magnetic coupling interactions are strong, resulting in a wide spectrum of cooperative magnetic behavior. The non-substituted 1,5-diphenyl-tert-butyl-6-oxo-verdazyl radical features a ferromagnetic one-dimensional spin ladder type magnetic network-an extremely rarely observed phenomenon for verdazyl radicals. By varying substituents at the phenyl group, different non-isostructural compounds were obtained with widely different magnetic motifs ranging from linear and zigzag one-dimensional chains to potentially two-dimensional networks, from which we predict magnetic susceptibility data that are in qualitative agreement with experiments and reveal a large sensitivity to packing effects of the molecules. The present study advances the fundamental understanding between solid-state structure and magnetism in organically based radical systems. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Predicting the phytoextraction duration to remediate heavy metal contaminated soils

    NARCIS (Netherlands)

    Koopmans, G.F.; Römkens, P.F.A.M.; Song, J.; Temminghoff, E.J.M.; Japenga, J.

    2007-01-01

    The applicability of phytoextraction to remediate soils contaminated with heavy metals (HMs) depends on, amongst others, the duration before remediation is completed. The impact of changes in the HM content in soil occurring during remediation on plant uptake has to be considered in order to obtain

  15. The Extent and Prediction of Heavy Metal Pollution in Soils of Shahrood and Damghan, Iran.

    Science.gov (United States)

    Sakizadeh, Mohamad; Mirzaei, Rouhollah; Ghorbani, Hadi

    2015-12-01

    The levels of 12 heavy metals (Ag, Ba, Be, Cd, Co, Cr, Cu, Ni, Pb, Tl, V, Zn) were considered in 229 soil samples in Semnan Province, Iran. To discriminate between natural and anthropogenic inputs of heavy metals, factor analysis was used. Seven factors accounting for 90.5 % of the total variance were extracted. The mining and agricultural activities along with geogenic sources have been attributed as the main causes of the levels of heavy metals in the study area. The partial least squares regression was utilized to predict the level of soil pollution index (SPI) considering the concentrations of 12 heavy metals. The eigenvectors from the first three PLS represented more than 98 % of the overall variance. The correlation coefficient between the observed and predicted SPI was 0.99 indicating the high efficiency of this method. The resultant coefficient of determination for three PLS components was 0.984 confirming the predictive ability of this method.

  16. Ductility prediction of substrate-supported metal layers based on rate-independent crystal plasticity theory

    Directory of Open Access Journals (Sweden)

    Akpama Holanyo K.

    2016-01-01

    Full Text Available In this paper, both the bifurcation theory and the initial imperfection approach are used to predict localized necking in substrate-supported metal layers. The self-consistent scale-transition scheme is used to derive the mechanical behavior of a representative volume element of the metal layer from the behavior of its microscopic constituents (the single crystals. The mechanical behavior of the elastomer substrate follows the neo-Hookean hyperelastic model. The adherence between the two layers is assumed to be perfect. Through numerical results, it is shown that the limit strains predicted by the initial imperfection approach tend towards the bifurcation predictions when the size of the geometric imperfection in the metal layer vanishes. Also, it is shown that the addition of an elastomer layer to a metal layer enhances ductility.

  17. Predicting Mechanical Properties of Metal Matrix Syntactic Foams Reinforced with Ceramic Spheres

    Science.gov (United States)

    2012-01-01

    predicting the properties of interest listed above. Kiser et al. [12] extended a metal foam model to account for ceramic reinforcement to predict the...Daoud A. J Alloys Compd. 2009; 487:618. 11. Drury WJ, Rickles SA, Sanders Jr TH, Cochran JK. In Light-Weight Alloys for Aerospace Applications, ed. Loe

  18. Prediction of metal corrosion using feed-forward neural networks

    International Nuclear Information System (INIS)

    Mahjani, M.G.; Jalili, S.; Jafarian, M.; Jaberi, A.

    2004-01-01

    The reliable prediction of corrosion behavior for the effective control of corrosion is a fundamental requirement. Since real world corrosion never seems to involve quite the same conditions that have previously been tested, using corrosion literature does not provide the necessary answers. In order to provide a methodology for predicting corrosion in real and complex situations, artificial neural networks can be utilized. Feed-forward artificial neural network (FFANN) is an information-processing paradigm inspired by the way the densely interconnected, parallel structure of the human brain process information.The aim of the present work is to predict corrosion behavior in critical conditions, such as industrial applications, based on some laboratory experimental data. Electrochemical behavior of stainless steel in different conditions were studied, using polarization technique and Tafel curves. Back-propagation neural networks models were developed to predict the corrosion behavior. The trained networks result in predicted value in good comparison to the experimental data. They have generally been claimed to be successful in modeling the corrosion behavior. The results are presented in two tables. Table 1 gives corrosion behavior of stainless-steel as a function of pH and CuSO 4 concentration and table 2 gives corrosion behavior of stainless - steel as a function of electrode surface area and CuSO 4 concentration. (authors)

  19. Predicting trace metal solubility and fractionation in Urban soils from isotopic exchangeability

    International Nuclear Information System (INIS)

    Mao, L.C.; Young, S.D.; Tye, A.M.; Bailey, E.H.

    2017-01-01

    Metal-salt amended soils (MA, n = 23), and historically-contaminated urban soils from two English cities (Urban, n = 50), were investigated to assess the effects of soil properties and contaminant source on metal lability and solubility. A stable isotope dilution method, with and without a resin purification step, was used to measure the lability of Cd, Cu, Ni, Pb and Zn. For all five metals in MA soils, lability (%E-values) could be reasonably well predicted from soil pH value with a simple logistic equation. However, there was evidence of continuing time-dependent fixation of Cd and Zn in the MA soils, following more than a decade of storage under air-dried conditions, mainly in high pH soils. All five metals in MA soils remained much more labile than in Urban soils, strongly indicating an effect of contaminant source on metal lability in the latter. Metal solubility was predicted for both sets of soil by the geochemical speciation model WHAM-VII, using E-value as an input variable. For soils with low metal solution concentrations, over-estimation of Cd, Ni and Zn solubility was associated with binding to the Fe oxide fraction while accurate prediction of Cu solubility was dependent on humic acid content. Lead solubility was most poorly described, especially in the Urban soils. Generally, slightly poorer estimation of metal solubility was observed in Urban soils, possibly due to a greater incidence of high pH values. The use of isotopically exchangeable metal to predict solubility is appropriate both for historically contaminated soils and where amendment with soluble forms of metal is used, as in toxicological trials. However, the major limitation to predicting solubility may lie with the accuracy of model input variables such as humic acid and Fe oxide contents where there is often a reliance on relatively crude analytical estimations of these variables. Trace metal reactivity in urban soils depends on both soil properties and the original source material

  20. Uncertainties associated with lacking data for predictions of solid-solution partitioning of metals in soil

    International Nuclear Information System (INIS)

    Le, T.T. Yen; Hendriks, A. Jan

    2014-01-01

    Soil properties, i.e., pH and contents of soil organic matter (SOM), dissolved organic carbon (DOC), clay, oxides, and reactive metals, are required inputs to both mechanistic and empirical modeling in assessing metal solid-solution partitioning. Several of these properties are rarely measured in site-specific risk assessment. We compared the uncertainties induced by lacking data on these soil properties in estimating metal soil solution concentrations. The predictions by the Orchestra framework were more sensitive to lacking soil property data than the predictions by the transfer functions. The deviations between soil solution concentrations of Cd, Ni, Zn, Ba, and Co estimated with measured SOM and those estimated with generic SOM by the Orchestra framework were about 10 times larger than the deviations in the predictions by the transfer functions. High uncertainties were induced by lacking data in assessing solid-solution partitioning of oxy-anions like As, Mo, Sb, Se, and V. Deviations associated with lacking data in predicting soil solution concentrations of these metals by the Orchestra framework reached three-to-six orders of magnitude. The solid-solution partitioning of metal cations was strongly influenced by pH and contents of organic matter, oxides, and reactive metals. Deviations of more than two orders of magnitude were frequently observed between the estimates of soil solution concentrations with the generic values of these properties and the estimates based on the measured data. Reliable information on these properties is preferred to be included in the assessment by either the Orchestra framework or transfer functions. - Highlights: • Estimates of metal solid-solution partitioning sensitive to soil property data. • Uncertainty mainly due to lacking reactive metal contents, pH, and organic matter. • Soil solution concentrations of oxy-anions highly influenced by oxide contents. • Clay contents had least effects on solid-solution partitioning

  1. Uncertainties associated with lacking data for predictions of solid-solution partitioning of metals in soil

    Energy Technology Data Exchange (ETDEWEB)

    Le, T.T. Yen, E-mail: YenLe@science.ru.nl; Hendriks, A. Jan

    2014-08-15

    Soil properties, i.e., pH and contents of soil organic matter (SOM), dissolved organic carbon (DOC), clay, oxides, and reactive metals, are required inputs to both mechanistic and empirical modeling in assessing metal solid-solution partitioning. Several of these properties are rarely measured in site-specific risk assessment. We compared the uncertainties induced by lacking data on these soil properties in estimating metal soil solution concentrations. The predictions by the Orchestra framework were more sensitive to lacking soil property data than the predictions by the transfer functions. The deviations between soil solution concentrations of Cd, Ni, Zn, Ba, and Co estimated with measured SOM and those estimated with generic SOM by the Orchestra framework were about 10 times larger than the deviations in the predictions by the transfer functions. High uncertainties were induced by lacking data in assessing solid-solution partitioning of oxy-anions like As, Mo, Sb, Se, and V. Deviations associated with lacking data in predicting soil solution concentrations of these metals by the Orchestra framework reached three-to-six orders of magnitude. The solid-solution partitioning of metal cations was strongly influenced by pH and contents of organic matter, oxides, and reactive metals. Deviations of more than two orders of magnitude were frequently observed between the estimates of soil solution concentrations with the generic values of these properties and the estimates based on the measured data. Reliable information on these properties is preferred to be included in the assessment by either the Orchestra framework or transfer functions. - Highlights: • Estimates of metal solid-solution partitioning sensitive to soil property data. • Uncertainty mainly due to lacking reactive metal contents, pH, and organic matter. • Soil solution concentrations of oxy-anions highly influenced by oxide contents. • Clay contents had least effects on solid-solution partitioning

  2. Electrical transport in crystalline phase change materials

    International Nuclear Information System (INIS)

    Woda, Michael

    2012-01-01

    In this thesis, the electrical transport properties of crystalline phase change materials are discussed. Phase change materials (PCM) are a special class of semiconducting and metallic thin film alloys, typically with a high amount of the group five element antimony or the group six element tellurium, such as Ge 2 Sb 2 Te 5 . The unique property portfolio of this material class makes it suitable for memory applications. PCMs reveal fast switching between two stable room-temperature phases (amorphous and crystalline) realized by optical laser or electrical current pulses in memory devices. Additionally, a pronounced property contrast in form of optical reflectivity and electrical conductivity between the amorphous and crystalline phase is the characteristic fingerprint of PCMs. The emerging electrical solid state memory PCRAM is a very promising candidate to replace Flash memory in the near future or to even become a universal memory, which is non-volatile and shows the speed and cyclability of DRAM. One of the main technological challenges is the switching process into the amorphous state, which is the most power demanding step. In order to reduce the switching power, the crystalline resistivity needs to be increased at a given voltage. Thus understanding and tayloring of this property is mandatory. In this work, first the technological relevance, i.e. optical and electrical memory concepts based on PCMs are introduced. Subsequently a description of the physical properties of PCMs in four categories is given. Namely, structure, kinetics, optical properties and electrical properties are discussed. Then important recent developments such as the identification of resonant bonding in crystalline PCMs and a property predicting coordination scheme are briefly reviewed. The following chapter deals with the theoretical background of electrical transport, while the next chapter introduces the experimental techniques: Sputtering, XRR, XRD, DSC, thermal annealing

  3. Electrical transport in crystalline phase change materials

    Energy Technology Data Exchange (ETDEWEB)

    Woda, Michael

    2012-01-06

    In this thesis, the electrical transport properties of crystalline phase change materials are discussed. Phase change materials (PCM) are a special class of semiconducting and metallic thin film alloys, typically with a high amount of the group five element antimony or the group six element tellurium, such as Ge{sub 2}Sb{sub 2}Te{sub 5}. The unique property portfolio of this material class makes it suitable for memory applications. PCMs reveal fast switching between two stable room-temperature phases (amorphous and crystalline) realized by optical laser or electrical current pulses in memory devices. Additionally, a pronounced property contrast in form of optical reflectivity and electrical conductivity between the amorphous and crystalline phase is the characteristic fingerprint of PCMs. The emerging electrical solid state memory PCRAM is a very promising candidate to replace Flash memory in the near future or to even become a universal memory, which is non-volatile and shows the speed and cyclability of DRAM. One of the main technological challenges is the switching process into the amorphous state, which is the most power demanding step. In order to reduce the switching power, the crystalline resistivity needs to be increased at a given voltage. Thus understanding and tayloring of this property is mandatory. In this work, first the technological relevance, i.e. optical and electrical memory concepts based on PCMs are introduced. Subsequently a description of the physical properties of PCMs in four categories is given. Namely, structure, kinetics, optical properties and electrical properties are discussed. Then important recent developments such as the identification of resonant bonding in crystalline PCMs and a property predicting coordination scheme are briefly reviewed. The following chapter deals with the theoretical background of electrical transport, while the next chapter introduces the experimental techniques: Sputtering, XRR, XRD, DSC, thermal annealing

  4. Promising half-metallicity in ductile NbF3: a first-principles prediction.

    Science.gov (United States)

    Yang, Bo; Wang, Junru; Liu, Xiaobiao; Zhao, Mingwen

    2018-02-14

    Materials with half-metallicity are long desired in spintronics. Using first-principles calculations, we predicted that the already-synthesized NbF 3 crystal is a promising half-metal with a large exchange splitting and stable ferromagnetism. The mechanical stability, ductility and softness of the NbF 3 crystal were confirmed by its elastic constants and moduli. The Curie temperature (T C = 120 K) estimated from the Monte Carlo simulations based on the 3D Ising model is above the liquid nitrogen temperature (78 K). The ferromagnetism and half-metallicity can be preserved on the surfaces of NbF 3 . The NbOF 2 formed by substituting F with O atoms, however, has an antiferromagnetic ground state and a normal metallic band structure. This work opens an avenue for half-metallic materials and may find applications in spintronic devices.

  5. Metal accumulation in the earthworm Lumbricus rubellus. Model predictions compared to field data

    Science.gov (United States)

    Veltman, K.; Huijbregts, M.A.J.; Vijver, M.G.; Peijnenburg, W.J.G.M.; Hobbelen, P.H.F.; Koolhaas, J.E.; van Gestel, C.A.M.; van Vliet, P.C.J.; Jan, Hendriks A.

    2007-01-01

    The mechanistic bioaccumulation model OMEGA (Optimal Modeling for Ecotoxicological Applications) is used to estimate accumulation of zinc (Zn), copper (Cu), cadmium (Cd) and lead (Pb) in the earthworm Lumbricus rubellus. Our validation to field accumulation data shows that the model accurately predicts internal cadmium concentrations. In addition, our results show that internal metal concentrations in the earthworm are less than linearly (slope < 1) related to the total concentration in soil, while risk assessment procedures often assume the biota-soil accumulation factor (BSAF) to be constant. Although predicted internal concentrations of all metals are generally within a factor 5 compared to field data, incorporation of regulation in the model is necessary to improve predictability of the essential metals such as zinc and copper. ?? 2006 Elsevier Ltd. All rights reserved.

  6. Development of METAL-ACTIVE SITE and ZINCCLUSTER tool to predict active site pockets.

    Science.gov (United States)

    Ajitha, M; Sundar, K; Arul Mugilan, S; Arumugam, S

    2018-03-01

    The advent of whole genome sequencing leads to increasing number of proteins with known amino acid sequences. Despite many efforts, the number of proteins with resolved three dimensional structures is still low. One of the challenging tasks the structural biologists face is the prediction of the interaction of metal ion with any protein for which the structure is unknown. Based on the information available in Protein Data Bank, a site (METALACTIVE INTERACTION) has been generated which displays information for significant high preferential and low-preferential combination of endogenous ligands for 49 metal ions. User can also gain information about the residues present in the first and second coordination sphere as it plays a major role in maintaining the structure and function of metalloproteins in biological system. In this paper, a novel computational tool (ZINCCLUSTER) is developed, which can predict the zinc metal binding sites of proteins even if only the primary sequence is known. The purpose of this tool is to predict the active site cluster of an uncharacterized protein based on its primary sequence or a 3D structure. The tool can predict amino acids interacting with a metal or vice versa. This tool is based on the occurrence of significant triplets and it is tested to have higher prediction accuracy when compared to that of other available techniques. © 2017 Wiley Periodicals, Inc.

  7. Predicting supramolecular self-assembly on reconstructed metal surfaces

    Science.gov (United States)

    Roussel, Thomas J.; Barrena, Esther; Ocal, Carmen; Faraudo, Jordi

    2014-06-01

    The prediction of supramolecular self-assembly onto solid surfaces is still challenging in many situations of interest for nanoscience. In particular, no previous simulation approach has been capable to simulate large self-assembly patterns of organic molecules over reconstructed surfaces (which have periodicities over large distances) due to the large number of surface atoms and adsorbing molecules involved. Using a novel simulation technique, we report here large scale simulations of the self-assembly patterns of an organic molecule (DIP) over different reconstructions of the Au(111) surface. We show that on particular reconstructions, the molecule-molecule interactions are enhanced in a way that long-range order is promoted. Also, the presence of a distortion in a reconstructed surface pattern not only induces the presence of long-range order but also is able to drive the organization of DIP into two coexisting homochiral domains, in quantitative agreement with STM experiments. On the other hand, only short range order is obtained in other reconstructions of the Au(111) surface. The simulation strategy opens interesting perspectives to tune the supramolecular structure by simulation design and surface engineering if choosing the right molecular building blocks and stabilising the chosen reconstruction pattern.The prediction of supramolecular self-assembly onto solid surfaces is still challenging in many situations of interest for nanoscience. In particular, no previous simulation approach has been capable to simulate large self-assembly patterns of organic molecules over reconstructed surfaces (which have periodicities over large distances) due to the large number of surface atoms and adsorbing molecules involved. Using a novel simulation technique, we report here large scale simulations of the self-assembly patterns of an organic molecule (DIP) over different reconstructions of the Au(111) surface. We show that on particular reconstructions, the molecule

  8. Interatomic potential to predict the favored and optimized compositions for ternary Cu-Zr-Hf metallic glasses

    International Nuclear Information System (INIS)

    Luo, S. Y.; Cui, Y. Y.; Dai, Y.; Li, J. H.; Liu, B. X.

    2012-01-01

    Under the framework of smoothed and long range second-moment approximation of tight-binding, a realistic interatomic potential was first constructed for the Cu-Zr-Hf ternary metal system. Applying the constructed potential, Monte Carlo simulations were carried out to compare the relative stability of crystalline solid solution versus its disordered counterpart over the entire composition triangle of the system (as a function of alloy composition). Simulations not only reveal that the origin of metallic glass formation but also determine, in the composition triangle, a quadrilateral region, within which metallic glass formation is energetically favored. It is proposed to define the energy differences between the crystalline solid solutions and disordered states as the driving force for amorphization and the corresponding calculations pinpoint an optimized composition locating at an composition of Cu 55 Zr 10 Hf 35 , around which the driving force for metallic glass formation reaches its maximum, suggesting that the ternary Cu-Zr-Hf metallic glasses designed to have the compositions around Cu 55 Zr 10 Hf 35 could be more stable than other alloys in the system. Moreover, for the Cu 55 Zr 10 Hf 35 metallic glass, the Voronoi tessellation calculations reveal some interesting features of its atomic configurations and coordination polyhedra distribution.

  9. The make up of crystalline bedrock - crystalline body and blocks

    International Nuclear Information System (INIS)

    Huber, M.; Huber, A.

    1986-01-01

    Statements of a geological nature can be made on the basis of investigations of the bedrock exposed in southern Black Forest and these can, in the form of prognoses, be applied to the crystalline Basement of northern Switzerland. Such statements relate to the average proportions of the main lithological groups at the bedrock surface and the surface area of the granite body. Some of the prognoses can be compared and checked with the results from the deep drilling programme in northern Switzerland. Further, analogical interferences from the situation in the southern Black Forest allow predictions to be made on the anticipated block structure of the crystalline Basement. (author)

  10. Springback prediction in sheet metal forming process based on the hybrid SA

    International Nuclear Information System (INIS)

    Guo Yuqin; Jiang Hong; Wang Xiaochun; Li Fuzhu

    2005-01-01

    In terms of the intensive similarity between the sheet metal forming-springback process and that of the annealing of metals, it is suggested that the simulation of the sheet metal forming process is performed with the Nonlinear FEM and the springback prediction is implemented by solving the large-scale combinational optimum problem established on the base of the energy descending and balancing in deformed part. The BFGS-SA hybrid SA approach is proposed to solve this problem and improve the computing efficiency of the traditional SA and its capability of obtaining the global optimum solution. At the same time, the correlative annealing strategies for the SA algorithm are determined in here. By comparing the calculation results of sample part with those of experiment measurement at the specified sections, the rationality of the schedule of springback prediction used and the validity of the BFGS-SA algorithm proposed are verified

  11. Microstructure-based approach for predicting crack initiation and early growth in metals.

    Energy Technology Data Exchange (ETDEWEB)

    Cox, James V.; Emery, John M.; Brewer, Luke N.; Reedy, Earl David, Jr.; Puskar, Joseph David; Bartel, Timothy James; Dingreville, Remi P. M.; Foulk, James W., III; Battaile, Corbett Chandler; Boyce, Brad Lee

    2009-09-01

    Fatigue cracking in metals has been and is an area of great importance to the science and technology of structural materials for quite some time. The earliest stages of fatigue crack nucleation and growth are dominated by the microstructure and yet few models are able to predict the fatigue behavior during these stages because of a lack of microstructural physics in the models. This program has developed several new simulation tools to increase the microstructural physics available for fatigue prediction. In addition, this program has extended and developed microscale experimental methods to allow the validation of new microstructural models for deformation in metals. We have applied these developments to fatigue experiments in metals where the microstructure has been intentionally varied.

  12. Prediction of contact mechanics in metal-on-metal Total Hip Replacement for parametrically comprehensive designs and loads.

    Science.gov (United States)

    Donaldson, Finn E; Nyman, Edward; Coburn, James C

    2015-07-16

    Manufacturers and investigators of Total Hip Replacement (THR) bearings require tools to predict the contact mechanics resulting from diverse design and loading parameters. This study provides contact mechanics solutions for metal-on-metal (MoM) bearings that encompass the current design space and could aid pre-clinical design optimization and evaluation. Stochastic finite element (FE) simulation was used to calculate the head-on-cup contact mechanics for five thousand combinations of design and loading parameters. FE results were used to train a Random Forest (RF) surrogate model to rapidly predict the contact patch dimensions, contact area, pressures and plastic deformations for arbitrary designs and loading. In addition to widely observed polar and edge contact, FE results included ring-polar, asymmetric-polar, and transitional categories which have previously received limited attention. Combinations of design and load parameters associated with each contact category were identified. Polar contact pressures were predicted in the range of 0-200 MPa with no permanent deformation. Edge loading (with subluxation) was associated with pressures greater than 500 MPa and induced permanent deformation in 83% of cases. Transitional-edge contact (with little subluxation) was associated with intermediate pressures and permanent deformation in most cases, indicating that, even with ideal anatomical alignment, bearings may face extreme wear challenges. Surrogate models were able to accurately predict contact mechanics 18,000 times faster than FE analyses. The developed surrogate models enable rapid prediction of MoM bearing contact mechanics across the most comprehensive range of loading and designs to date, and may be useful to those performing bearing design optimization or evaluation. Published by Elsevier Ltd.

  13. MCTBI: a web server for predicting metal ion effects in RNA structures.

    Science.gov (United States)

    Sun, Li-Zhen; Zhang, Jing-Xiang; Chen, Shi-Jie

    2017-08-01

    Metal ions play critical roles in RNA structure and function. However, web servers and software packages for predicting ion effects in RNA structures are notably scarce. Furthermore, the existing web servers and software packages mainly neglect ion correlation and fluctuation effects, which are potentially important for RNAs. We here report a new web server, the MCTBI server (http://rna.physics.missouri.edu/MCTBI), for the prediction of ion effects for RNA structures. This server is based on the recently developed MCTBI, a model that can account for ion correlation and fluctuation effects for nucleic acid structures and can provide improved predictions for the effects of metal ions, especially for multivalent ions such as Mg 2+ effects, as shown by extensive theory-experiment test results. The MCTBI web server predicts metal ion binding fractions, the most probable bound ion distribution, the electrostatic free energy of the system, and the free energy components. The results provide mechanistic insights into the role of metal ions in RNA structure formation and folding stability, which is important for understanding RNA functions and the rational design of RNA structures. © 2017 Sun et al.; Published by Cold Spring Harbor Laboratory Press for the RNA Society.

  14. Predicting the release of metals from ombrotrophic peat due to drought-induced acidification

    Energy Technology Data Exchange (ETDEWEB)

    Tipping, E.; Smith, E.J.; Lawlor, A.J.; Hughes, S.; Stevens, P.A

    2003-05-01

    Metals stored in peats can be remobilised by sulphuric acid, generated by the drought-induced oxidation of reduced sulphur. - Ombrotrophic peats in northern England and Scotland, close to industrial areas, have substantial contents of potentially toxic metals (Al, Ni, Cu, Zn, Cd and Pb) and of pollutant sulphur, all derived from atmospheric deposition. The peat sulphur, ordinarily in reduced form, may be converted to sulphuric acid under drought conditions, due to the entry of oxygen into the peats. The consequent lowering of soil solution pH is predicted to cause the release of metals held on ligand sites of the peat organic matter. The purpose of the present study was to explore, by simulation modelling, the extent of the metal response. Chemical variables (elemental composition, pH, metal contents) were measured for samples of ombrotrophic peats from three locations. Water extracts of the peats, and samples of local surface water, were also analysed, for pH, dissolved organic carbon (DOC) and metals. Metal release from peats due to acidification was demonstrated experimentally, and could be accounted for reasonably well using a speciation code (WHAM/Model VI). These data, together with information on metal and S deposition, and meteorology, were used to construct a simple description of peat hydrochemistry, based on WHAM/Model VI, that takes into account ion-binding by humic substances (assumed to be the 'active' constituents of the peat with respect to ion-binding). The model was used to simulate steady state situations that approximated the observed soil pH, metal pools and dissolved metal concentrations. Then, drought conditions were imposed, to generate increased concentrations of H{sub 2}SO{sub 4}, in line with those observed during the drought of 1995. The model calculations suggest that the pH will decrease from the initial steady state value of 4.3 to 3.3-3.6 during rewetting periods following droughts, depending upon assumptions about the

  15. Crystalline and Crystalline International Disposal Activities

    Energy Technology Data Exchange (ETDEWEB)

    Viswanathan, Hari S. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Chu, Shaoping [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Reimus, Paul William [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Makedonska, Nataliia [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Hyman, Jeffrey De' Haven [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Karra, Satish [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Dittrich, Timothy M. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2015-12-21

    This report presents the results of work conducted between September 2014 and July 2015 at Los Alamos National Laboratory in the crystalline disposal and crystalline international disposal work packages of the Used Fuel Disposition Campaign (UFDC) for DOE-NE’s Fuel Cycle Research and Development program.

  16. A thermodynamic model for predicting surface melting and overheating of different crystal planes in BCC, FCC and HCP pure metallic thin films

    International Nuclear Information System (INIS)

    Jahangir, Vafa; Riahifar, Reza; Sahba Yaghmaee, Maziar

    2016-01-01

    In order to predict as well as study the surface melting phenomena in contradiction to surface overheating, a generalized thermodynamics model including the surface free energy of solid and the melt state along with the interfacial energy of solid–liquid (melt on substrate) has been introduced. In addition, the effect of different crystal structures of surfaces in fcc, bcc and hcp metals was included in surface energies as well as in the atomistic model. These considerations lead us to predict surface melting and overheating as two contradictory melting phenomena. The results of the calculation are demonstrated on the example of Pb and Al thin films in three groups of (100), (110) and (111) surface planes. Our conclusions show good agreement with experimental results and other theoretical investigations. Moreover, a computational algorithm has been developed which enables users to investigate the surface melt or overheating of single component metallic thin film with variable crystal structures and different crystalline planes. This model and developed software can be used for studying all related surface phenomena. - Highlights: • Investigating the surface melting and overheating phenomena • Effect of crystal orientations, surface energies, geometry and different atomic surface layers • Developing a computational algorithm and its related code (free-software SMSO-Ver1) • Thickness and orientation of surface plane dominate the surface melting or overheating. • Total excess surface energy as a function of thickness and temperature explains melting.

  17. A thermodynamic model for predicting surface melting and overheating of different crystal planes in BCC, FCC and HCP pure metallic thin films

    Energy Technology Data Exchange (ETDEWEB)

    Jahangir, Vafa, E-mail: vafa.jahangir@yahoo.com; Riahifar, Reza, E-mail: reza_rfr@yahoo.com; Sahba Yaghmaee, Maziar, E-mail: fkmsahba@uni-miskolc.hu

    2016-03-31

    In order to predict as well as study the surface melting phenomena in contradiction to surface overheating, a generalized thermodynamics model including the surface free energy of solid and the melt state along with the interfacial energy of solid–liquid (melt on substrate) has been introduced. In addition, the effect of different crystal structures of surfaces in fcc, bcc and hcp metals was included in surface energies as well as in the atomistic model. These considerations lead us to predict surface melting and overheating as two contradictory melting phenomena. The results of the calculation are demonstrated on the example of Pb and Al thin films in three groups of (100), (110) and (111) surface planes. Our conclusions show good agreement with experimental results and other theoretical investigations. Moreover, a computational algorithm has been developed which enables users to investigate the surface melt or overheating of single component metallic thin film with variable crystal structures and different crystalline planes. This model and developed software can be used for studying all related surface phenomena. - Highlights: • Investigating the surface melting and overheating phenomena • Effect of crystal orientations, surface energies, geometry and different atomic surface layers • Developing a computational algorithm and its related code (free-software SMSO-Ver1) • Thickness and orientation of surface plane dominate the surface melting or overheating. • Total excess surface energy as a function of thickness and temperature explains melting.

  18. Simple metal model for predicting uptake and chemical processes in sewage-fed aquaculture ecosystem

    DEFF Research Database (Denmark)

    Azanu, David; Jorgensen, Sven Erik; Darko, Godfred

    2016-01-01

    but not working properly for chromium and mercury. Additional processes, including precipitation of chromium and bio-magnification of methylmercury were introduced to explain concentration of chromium and mercury in fish. Comparison of measured and predicted metal concentration used for validation gave a linear......% was the best, which is also in accordance to the fish growth. The ratio of fish food was also calibrated to be 70% due to a food chain in the water and 30% due to a food chain in the sediment. This gave the lowest uncertainty of the model. The simple metal model was working acceptably well for Pb, Cu and Cd...

  19. The predicted effectiveness of noble metal treatment at the Chinshan boiling water reactor

    International Nuclear Information System (INIS)

    Yeh Tsungkuang; Chu Fang; Chang Ching; Huang Chiashen

    2000-01-01

    The technique of noble metal treatment (NMT) available in a form of noble metal cooling (NMC) or noble metal chemical addition (NMCA), was introduced to enhance effectiveness of hydrogen water chemistry. Since it is technically difficult to gain access to an entire primary heat transport circuit (PHTC) of a BWR and monitor variation on electrochemical corrosion potential (ECP), a question whether the NMC technology is indeed effective for lowering the ECP of every location in a BWR is not still well understood at the moment. Then, computer modeling is so far the best tool to help investigate effectiveness of the NMT along PHCT of the BWR. Here was discussed on how the computer model was calibrated by using measured chemistry data obtained from No. 2 unit (BWR) in the Kuosheng Plant. The effect of noble metal treatment coupled with hydrogen water chemistry has been quantitatively molded, on a base of two different sets of ECD enhancement data. It was predicted that No. 1 unit in the Chinshan could be protected by noble metal treatment with lower [H 2 ] FW . In the case of competitive enhancing factors for the ECDs of oxygen reduction, hydrogen peroxide reduction, and hydrogen oxidation reactions, HWC had always to be present for noble metal treatment to be effective for protecting a reactor. Otherwise, according to a model calculation based upon the results from Kim's work, the ECP might instead be increased due to the enhanced reduction reaction rate of oxygen and hydrogen peroxide, especially in the near core regions. (G.K.)

  20. Soil parameters are key factors to predict metal bioavailability to snails based on chemical extractant data

    International Nuclear Information System (INIS)

    Pauget, B.; Gimbert, F.; Scheifler, R.; Coeurdassier, M.; Vaufleury, A. de

    2012-01-01

    Although soil characteristics modulate metal mobility and bioavailability to organisms, they are often ignored in the risk assessment of metal transfer. This paper aims to determine the ability of chemical methods to assess and predict cadmium (Cd), lead (Pb) and zinc (Zn) environmental bioavailability to the land snail Cantareus aspersus. Snails were exposed in the laboratory for 28 days to 17 soils from around a former smelter. The soils were selected for their range of pH, organic matter, clay content, and Cd, Pb and Zn concentrations. The influence of soil properties on environmental availability (estimated using HF-HClO 4 , EDTA, CaCl 2 , NH 4 NO 3 , NaNO 3 , free ion activity and total dissolved metal concentration in soil solution) and on environmental bioavailability (modelled using accumulation kinetics) was identified. Among the seven chemical methods, only the EDTA and the total soil concentration can be used to assess Cd and Pb environmental bioavailability to snails (r² adj = 0.67 and 0.77, respectively). For Zn, none of the chemical methods were suitable. Taking into account the influence of the soil characteristics (pH and CEC) allows a better prediction of Cd and Pb environmental bioavailability (r² adj = 0.82 and 0.83, respectively). Even though alone none of the chemical methods tested could assess Zn environmental bioavailability to snails, the addition of pH, iron and aluminium oxides allowed the variation of assimilation fluxes to be predicted. A conceptual and practical method to use soil characteristics for risk assessment is proposed based on these results. We conclude that as yet there is no universal chemical method to predict metal environmental bioavailability to snails, and that the soil factors having the greatest impact depend on the metal considered. - Highlights: ► New approach to identify chemical methods able to predict metal bioavailability to snails. ► Bioavailability of cadmium, lead and zinc to snails was determined by

  1. Soil parameters are key factors to predict metal bioavailability to snails based on chemical extractant data

    Energy Technology Data Exchange (ETDEWEB)

    Pauget, B.; Gimbert, F., E-mail: frederic.gimbert@univ-fcomte.fr; Scheifler, R.; Coeurdassier, M.; Vaufleury, A. de

    2012-08-01

    Although soil characteristics modulate metal mobility and bioavailability to organisms, they are often ignored in the risk assessment of metal transfer. This paper aims to determine the ability of chemical methods to assess and predict cadmium (Cd), lead (Pb) and zinc (Zn) environmental bioavailability to the land snail Cantareus aspersus. Snails were exposed in the laboratory for 28 days to 17 soils from around a former smelter. The soils were selected for their range of pH, organic matter, clay content, and Cd, Pb and Zn concentrations. The influence of soil properties on environmental availability (estimated using HF-HClO{sub 4}, EDTA, CaCl{sub 2}, NH{sub 4}NO{sub 3}, NaNO{sub 3}, free ion activity and total dissolved metal concentration in soil solution) and on environmental bioavailability (modelled using accumulation kinetics) was identified. Among the seven chemical methods, only the EDTA and the total soil concentration can be used to assess Cd and Pb environmental bioavailability to snails (r Superscript-Two {sub adj} = 0.67 and 0.77, respectively). For Zn, none of the chemical methods were suitable. Taking into account the influence of the soil characteristics (pH and CEC) allows a better prediction of Cd and Pb environmental bioavailability (r Superscript-Two {sub adj} = 0.82 and 0.83, respectively). Even though alone none of the chemical methods tested could assess Zn environmental bioavailability to snails, the addition of pH, iron and aluminium oxides allowed the variation of assimilation fluxes to be predicted. A conceptual and practical method to use soil characteristics for risk assessment is proposed based on these results. We conclude that as yet there is no universal chemical method to predict metal environmental bioavailability to snails, and that the soil factors having the greatest impact depend on the metal considered. - Highlights: Black-Right-Pointing-Pointer New approach to identify chemical methods able to predict metal bioavailability

  2. Fabrication of the tetrathiafulvalene–2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane charge transfer complex with high crystallinity by eutectic melting method

    Science.gov (United States)

    Kim, Jueun; Kang, Youngjong; Lee, Jaejong

    2018-06-01

    We show that high crystallinity and charge transporting gain can be obtained in a noble donor–acceptor system (CT complex) composed of organic complex: tetrathiafulvalene–2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (TTF–F4TCNQ). The complex is small-gap organic metallic or semiconductor (less than 1 eV), and we predict having a high conductivity. We perform an approach to fabricate organic CT complex with high crystallinity by eutectic melting method. Our process is simple and shows crystal growth with improved crystallinity when combined with soft-lithography.

  3. Annual and long-term prediction of the atmospheric corrosion of metals

    International Nuclear Information System (INIS)

    Morcillo, M.

    1998-01-01

    The atmospheric corrosion of metals is known to be a discontinuous electrochemical process which takes place only when the metallic surface is wet or moistened by different meteorological phenomena (rain, humidity condensation, fog, etc.) The magnitude of atmospheric corrosion would be relatively low if it were not for the presence of certain pollutants in the atmosphere, mainly sulphur dioxide (anthropogenic pollutant) and marine chlorides (natural pollutant). The literature contains different models for predicting the atmospheric metals over short periods (generally one year) and long periods (15, 20 or more years) of atmospheric exposure. In addition to the different meteorological factors (volume of precipitation, days of rain, relative humidity (RH), T, etc.), atmospheric SO 2 deposition rate and atmospheric salinity (Cl - ) appear as independent variables in all of these models. (Author)

  4. Predicting of bead undercut defects in high-speed gas metal arc welding (GMAW)

    Institute of Scientific and Technical Information of China (English)

    Wen-jing XU; Chuan-song WU; De-gang ZOU

    2008-01-01

    In the gas metal arc welding (GMAW) process, when the welding speed reaches a certain threshold, there will be an onset of weld bead undercut defects which limit the further increase of the welding speed. Establishing a mathematical model for high-speed GMAW to predict the tendency of bead undercuts is of great significance to pre-vent such defects. Under the action of various forces, the transferred metal from filler wire to the weld pool, and the geometry and dimension of the pool itself decide if the bead undercut occurs or not. The previous model simpli-fied the pool shape too much. In this paper, based on the actual weld pool geometry and dimension calculated from a numerical model, a hydrostatic model for liquid metal surface is used to study the onset of bead undercut defects in the high-speed welding process and the effects of dif-ferent welding parameters on the bead undercut tendency.

  5. Potential ecological risk assessment and prediction of soil heavy-metal pollution around coal gangue dump

    Science.gov (United States)

    Jiang, X.; Lu, W. X.; Zhao, H. Q.; Yang, Q. C.; Yang, Z. P.

    2014-06-01

    The aim of the present study is to evaluate the potential ecological risk and trend of soil heavy-metal pollution around a coal gangue dump in Jilin Province (Northeast China). The concentrations of Cd, Pb, Cu, Cr and Zn were monitored by inductively coupled plasma mass spectrometry (ICP-MS). The potential ecological risk index method developed by Hakanson (1980) was employed to assess the potential risk of heavy-metal pollution. The potential ecological risk in the order of ER(Cd) > ER(Pb) > ER(Cu) > ER(Cr) > ER(Zn) have been obtained, which showed that Cd was the most important factor leading to risk. Based on the Cd pollution history, the cumulative acceleration and cumulative rate of Cd were estimated, then the fixed number of years exceeding the standard prediction model was established, which was used to predict the pollution trend of Cd under the accelerated accumulation mode and the uniform mode. Pearson correlation analysis and correspondence analysis are employed to identify the sources of heavy metals and the relationship between sampling points and variables. These findings provided some useful insights for making appropriate management strategies to prevent or decrease heavy-metal pollution around a coal gangue dump in the Yangcaogou coal mine and other similar areas elsewhere.

  6. A novel approach for predicting the uptake and toxicity of metallic and metalloid ions

    Science.gov (United States)

    Wang, Peng

    2011-01-01

    Electrostatic nature of plant plasma membrane (PM) plays significant roles in the ion uptake and toxicity. Electrical potential at the PM exterior surface (ψ0o) influences ion distribution at the PM exterior surface, and the depolarization of ψ0o negativity increases the electrical driving force for cation transport, but decreases the driving force for anion transport across the PMs. Assessing environmental risks of toxic ions has been a difficult task because the ion concentration (activity) in medium is not directly corrected to its potential effects. Medium characteristics like the content of major cations have important influences on the bioavailability and toxicity of ions in natural waters and soils. Models such as the Free Ion Activity Model (FIAM) and the Biotic Ligand Model (BLM), as usually employed, neglect the ψ0o and hence often lead to false conclusions about interaction mechanisms between toxic ions and major cations for biology. The neglect of ψ0o is not inconsistent with its importance, and possibly reflects the difficulty in the measurement of ψ0o. Based on the dual effects of the ψ0o, electrostatic models were developed to better predict the uptake and toxicity of metallic and metalloid ions. These results suggest that the electrostatic models provides a more robust mechanistic framework to assess metal(loid) ecotoxicity and predict critical metal(loid) concentrations linked to a biological effect, indicating its potential utility in risk assessment of metal(loid)s in water and terrestrial ecosystems. PMID:21386661

  7. On the temperatures, colours, and ages of metal-poor stars predicted by stellar models

    International Nuclear Information System (INIS)

    Van den Berg, D A

    2008-01-01

    Most (but not all) of the investigations that have derived the effective temperatures of metal-poor, solar-neighbourhood field stars, from analyses of their spectra or from the infrared flux method, favour a T eff scale that is ∼100-120 K cooler than that given by stellar evolutionary models. This seems to be at odds with photometric results, given that the application of current colour-T eff relations to the observed subdwarf colours suggests a preference for hotter temperatures. Moreover, the predicted temperatures for main-sequence stars at the lowest metallicities ([Fe/H] eff for them unless some fundamental modification is made to the adopted physics. No such problems are found if the temperatures of metal-poor field stars are ∼100-120 K warmer than most determinations. In this case, stellar models would appear to provide consistent interpretations of both field and globular cluster (GC) stars of low metallicity. However, this would imply, e.g. that M 92 has an [Fe/H] value of approximately - 2.2, which is obtained from analyses of Fe I lines, instead of approximately equal to - 2.4, as derived from Fe II lines (and favoured by studies of three-dimensional model atmospheres). Finally, the age of the local, Population II subgiant HD 140283 (and GCs having similar metal abundances) is estimated to be ∼13 Gyr, if diffusive processes are taken into account.

  8. Prediction of transmittance spectra for transparent composite electrodes with ultra-thin metal layers

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Zhao; Alford, T. L., E-mail: TA@asu.edu [School for Engineering of Matter, Transport, and Energy, Arizona State University, Tempe, Arizona 85287 (United States); Khorasani, Arash Elhami [ON Semiconductor Corp., Phoenix, Arizona 85005 (United States); Theodore, N. D. [CHD-Fab, Freescale Semiconductor Inc., Tempe, Arizona 85224 (United States); Dhar, A. [Intel Corp., 2501 NW 229th Ave, Hillsboro, Oregon 97124 (United States)

    2015-11-28

    Recent interest in indium-free transparent composite-electrodes (TCEs) has motivated theoretical and experimental efforts to better understand and enhance their electrical and optical properties. Various tools have been developed to calculate the optical transmittance of multilayer thin-film structures based on the transfer-matrix method. However, the factors that affect the accuracy of these calculations have not been investigated very much. In this study, two sets of TCEs, TiO{sub 2}/Au/TiO{sub 2} and TiO{sub 2}/Ag/TiO{sub 2}, were fabricated to study the factors that affect the accuracy of transmittance predictions. We found that the predicted transmittance can deviate significantly from measured transmittance for TCEs that have ultra-thin plasmonic metal layers. The ultrathin metal layer in the TCE is typically discontinuous. When light interacts with the metallic islands in this discontinuous layer, localized surface plasmons are generated. This causes extra light absorption, which then leads to the actual transmittance being lower than the predicted transmittance.

  9. A simple criterion to predict the glass forming ability of metallic alloys

    International Nuclear Information System (INIS)

    Falcao de Oliveira, Marcelo

    2012-01-01

    A new and simple criterion with which to quantitatively predict the glass forming ability (GFA) of metallic alloys is proposed. It was found that the critical cooling rate for glass formation (R C ) correlates well with a proper combination of two factors, the minimum topological instability (λ min ) and the Δh parameter, which depends on the average work function difference (Δφ) and the average electron density difference (Δn ws 1/3 ) among the constituent elements of the alloy. A correlation coefficient (R 2 ) of 0.76 was found between R c and the new criterion for 68 alloys in 30 different metallic systems. The new criterion and the Uhlmann's approach were used to estimate the critical amorphous thickness (Z C ) of alloys in the Cu-Zr system. The new criterion underestimated R C in the Cu-Zr system, producing predicted Z C values larger than those observed experimentally. However, when considering a scale factor, a remarkable similarity was observed between the predicted and the experimental behavior of the GFA in the binary Cu-Zr. When using the same scale factor and performing the calculation for the ternary Zr-Cu-Al, good agreement was found between the predicted and the actual best GFA region, as well as between the expected and the observed critical amorphous thickness.

  10. Crystalline and Crystalline International Disposal Activities

    Energy Technology Data Exchange (ETDEWEB)

    Viswanathan, Hari S. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Chu, Shaoping [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Dittrich, Timothy M. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Hyman, Jeffrey De' Haven [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Karra, Satish [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Makedonska, Nataliia [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Reimus, Paul William [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-03-06

    This report presents the results of work conducted between September 2015 and July 2016 at Los Alamos National Laboratory in the crystalline disposal and crystalline international disposal work packages of the Used Fuel Disposition Campaign (UFDC) for DOE-NE’s Fuel Cycle Research and Development program. Los Alamos focused on two main activities during this period: Discrete fracture network (DFN) modeling to describe flow and radionuclide transport in complex fracture networks that are typical of crystalline rock environments, and a comprehensive interpretation of three different colloid-facilitated radionuclide transport experiments conducted in a fractured granodiorite at the Grimsel Test Site in Switzerland between 2002 and 2013. Chapter 1 presents the results of the DFN work and is divided into three main sections: (1) we show results of our recent study on the correlation between fracture size and fracture transmissivity (2) we present an analysis and visualization prototype using the concept of a flow topology graph for characterization of discrete fracture networks, and (3) we describe the Crystalline International work in support of the Swedish Task Force. Chapter 2 presents interpretation of the colloidfacilitated radionuclide transport experiments in the crystalline rock at the Grimsel Test Site.

  11. Effect of continuum damage mechanics on spring back prediction in metal forming processes

    International Nuclear Information System (INIS)

    Nayebi, Ali; Shahabi, Mehdi

    2017-01-01

    The influence of considering the variations in material properties was investigated through continuum damage mechanics according to the Lemaitre isotropic unified damage law to predict the bending force and spring back in V-bending sheet metal forming processes, with emphasis on Finite element (FE) simulation considerations. The material constants of the damage model were calibrated through a uniaxial tensile test with an appropriate and convenient repeating strategy. Holloman’s isotropic and Ziegler’s linear kinematic hardening laws were employed to describe the behavior of a hardening material. To specify the ideal FE conditions for simulating spring back, the effect of the various numerical considerations during FE simulation was investigated and compared with the experimental outcome. Results indicate that considering continuum damage mechanics decreased the predicted bending force and improved the accuracy of spring back prediction.

  12. Crystalline Silica Primer

    Science.gov (United States)

    ,

    1992-01-01

    Crystalline silica is the scientific name for a group of minerals composed of silicon and oxygen. The term crystalline refers to the fact that the oxygen and silicon atoms are arranged in a threedimensional repeating pattern. This group of minerals has shaped human history since the beginning of civilization. From the sand used for making glass to the piezoelectric quartz crystals used in advanced communication systems, crystalline silica has been a part of our technological development. Crystalline silica's pervasiveness in our technology is matched only by its abundance in nature. It's found in samples from every geologic era and from every location around the globe. Scientists have known for decades that prolonged and excessive exposure to crystalline silica dust in mining environments can cause silicosis, a noncancerous lung disease. During the 1980's, studies were conducted that suggested that crystalline silica also was a carcinogen. As a result of these findings, crystalline silica has been regulated under the Occupational Safety and Health Administration's (OSHA) Hazard Communication Standard (HCS). Under HCS, OSHAregulated businesses that use materials containing 0.1% or more crystalline silica must follow Federal guidelines concerning hazard communication and worker training. Although the HCS does not require that samples be analyzed for crystalline silica, mineral suppliers or OSHAregulated

  13. What Is Crystalline Silica?

    Science.gov (United States)

    ... and ceramic manufacturing and the tool and die, steel and foundry industries. Crystalline silica is used in manufacturing, household abrasives, adhesives, paints, soaps, and glass. Additionally, ...

  14. Implementation of Cyber-Physical Production Systems for Quality Prediction and Operation Control in Metal Casting

    Directory of Open Access Journals (Sweden)

    JuneHyuck Lee

    2018-05-01

    Full Text Available The prediction of internal defects of metal casting immediately after the casting process saves unnecessary time and money by reducing the amount of inputs into the next stage, such as the machining process, and enables flexible scheduling. Cyber-physical production systems (CPPS perfectly fulfill the aforementioned requirements. This study deals with the implementation of CPPS in a real factory to predict the quality of metal casting and operation control. First, a CPPS architecture framework for quality prediction and operation control in metal-casting production was designed. The framework describes collaboration among internet of things (IoT, artificial intelligence, simulations, manufacturing execution systems, and advanced planning and scheduling systems. Subsequently, the implementation of the CPPS in actual plants is described. Temperature is a major factor that affects casting quality, and thus, temperature sensors and IoT communication devices were attached to casting machines. The well-known NoSQL database, HBase and the high-speed processing/analysis tool, Spark, are used for IoT repository and data pre-processing, respectively. Many machine learning algorithms such as decision tree, random forest, artificial neural network, and support vector machine were used for quality prediction and compared with R software. Finally, the operation of the entire system is demonstrated through a CPPS dashboard. In an era in which most CPPS-related studies are conducted on high-level abstract models, this study describes more specific architectural frameworks, use cases, usable software, and analytical methodologies. In addition, this study verifies the usefulness of CPPS by estimating quantitative effects. This is expected to contribute to the proliferation of CPPS in the industry.

  15. Implementation of Cyber-Physical Production Systems for Quality Prediction and Operation Control in Metal Casting

    Science.gov (United States)

    Lee, JuneHyuck; Noh, Sang Do; Kim, Hyun-Jung; Kang, Yong-Shin

    2018-01-01

    The prediction of internal defects of metal casting immediately after the casting process saves unnecessary time and money by reducing the amount of inputs into the next stage, such as the machining process, and enables flexible scheduling. Cyber-physical production systems (CPPS) perfectly fulfill the aforementioned requirements. This study deals with the implementation of CPPS in a real factory to predict the quality of metal casting and operation control. First, a CPPS architecture framework for quality prediction and operation control in metal-casting production was designed. The framework describes collaboration among internet of things (IoT), artificial intelligence, simulations, manufacturing execution systems, and advanced planning and scheduling systems. Subsequently, the implementation of the CPPS in actual plants is described. Temperature is a major factor that affects casting quality, and thus, temperature sensors and IoT communication devices were attached to casting machines. The well-known NoSQL database, HBase and the high-speed processing/analysis tool, Spark, are used for IoT repository and data pre-processing, respectively. Many machine learning algorithms such as decision tree, random forest, artificial neural network, and support vector machine were used for quality prediction and compared with R software. Finally, the operation of the entire system is demonstrated through a CPPS dashboard. In an era in which most CPPS-related studies are conducted on high-level abstract models, this study describes more specific architectural frameworks, use cases, usable software, and analytical methodologies. In addition, this study verifies the usefulness of CPPS by estimating quantitative effects. This is expected to contribute to the proliferation of CPPS in the industry. PMID:29734699

  16. Implementation of Cyber-Physical Production Systems for Quality Prediction and Operation Control in Metal Casting.

    Science.gov (United States)

    Lee, JuneHyuck; Noh, Sang Do; Kim, Hyun-Jung; Kang, Yong-Shin

    2018-05-04

    The prediction of internal defects of metal casting immediately after the casting process saves unnecessary time and money by reducing the amount of inputs into the next stage, such as the machining process, and enables flexible scheduling. Cyber-physical production systems (CPPS) perfectly fulfill the aforementioned requirements. This study deals with the implementation of CPPS in a real factory to predict the quality of metal casting and operation control. First, a CPPS architecture framework for quality prediction and operation control in metal-casting production was designed. The framework describes collaboration among internet of things (IoT), artificial intelligence, simulations, manufacturing execution systems, and advanced planning and scheduling systems. Subsequently, the implementation of the CPPS in actual plants is described. Temperature is a major factor that affects casting quality, and thus, temperature sensors and IoT communication devices were attached to casting machines. The well-known NoSQL database, HBase and the high-speed processing/analysis tool, Spark, are used for IoT repository and data pre-processing, respectively. Many machine learning algorithms such as decision tree, random forest, artificial neural network, and support vector machine were used for quality prediction and compared with R software. Finally, the operation of the entire system is demonstrated through a CPPS dashboard. In an era in which most CPPS-related studies are conducted on high-level abstract models, this study describes more specific architectural frameworks, use cases, usable software, and analytical methodologies. In addition, this study verifies the usefulness of CPPS by estimating quantitative effects. This is expected to contribute to the proliferation of CPPS in the industry.

  17. Amorphization of metals by ion implantation and ion beam mixing

    International Nuclear Information System (INIS)

    Rauschenbach, B.; Heera, V.

    1988-01-01

    Amorphous metallic systems can be formed either by high-fluence ion implantation of glassforming species or by irradiation of layered metal systems with inert gas ions. Both techniques and experimental examples are presented. Empirical rules are discussed which predict whether a given system can be transformed into an amorphous phase. Influence of temperature, implantation dose and pre-existing crystalline metal composition on amorphization is considered. Examples are given of the implantation induced amorphous structure, recrystallization and formation of quasicrystalline structures. (author)

  18. Tool-life prediction under multi-cycle loading during metal forming: a feasibility study

    Directory of Open Access Journals (Sweden)

    Hu Yiran

    2015-01-01

    Full Text Available In the present research, the friction and wear behaviour of a hard coating were studied by using ball-on-disc tests to simulate the wear process of the coated tools for sheet metal forming process. The evolution of the friction coefficient followed a typical dual-plateau pattern, i.e. at the initial stage of sliding, the friction coefficient was relatively low, followed by a sharp increase due to the breakdown of the coatings after a certain number of cyclic dynamic loadings. This phenomenon was caused by the interactive response between the friction and wear from a coating tribo-system, which is often neglected by metal forming researchers, and constant friction coefficient values are normally used in the finite element (FE simulations to represent the complex tribological nature at the contact interfaces. Meanwhile, most of the current FE simulations consider single-cycle loading processes, whereas many metal-forming operations are conducted in a form of multi-cycle loading. Therefore, a novel friction/wear interactive friction model was developed to, simultaneously, characterise the evolutions of friction coefficient and the remaining thickness of the coating layer, to enable the wear life of coated tooling to be predicted. The friction model was then implemented into the FE simulation of a sheet metal forming process for feasibility study.

  19. Crystalline cerium(IV) phosphates

    International Nuclear Information System (INIS)

    Herman, R.G.; Clearfield, A.

    1976-01-01

    The ion exchange behaviour of seven crystalline cerium(IV) phosphates towards some of the alkali metal cations is described. Only two of the compounds (A and C) possess ion exchange properties in acidic solutions. Four others show some ion exchange characteristics in basic media with some of the alkali cations. Compound G does not behave as an ion exchanger in solutions of pH + , but show very little Na + uptake. Compound E undergoes ion exchange with Na + and Cs + , but not with Li+. Both Li + and Na + are sorbed by compounds A and C. The results are indicative of structures which show steric exclusion phenomena. (author)

  20. Prediction Of Formability In Sheet Metal Forming Processes Using A Local Damage Model

    International Nuclear Information System (INIS)

    Teixeira, P.; Santos, Abel; Cesar Sa, J.; Andrade Pires, F.; Barata da Rocha, A.

    2007-01-01

    The formability in sheet metal forming processes is mainly conditioned by ductile fracture resulting from geometric instabilities due to necking and strain localization. The macroscopic collapse associated with ductile failure is a result of internal degradation described throughout metallographic observations by the nucleation, growth and coalescence of voids and micro-cracks. Damage influences and is influenced by plastic deformation and therefore these two dissipative phenomena should be coupled at the constitutive level. In this contribution, Lemaitre's ductile damage model is coupled with Hill's orthotropic plasticity criterion. The coupling between damaging and material behavior is accounted for within the framework of Continuum Damage Mechanics (CDM). The resulting constitutive equations are implemented in the Abaqus/Explicit code, for the prediction of fracture onset in sheet metal forming processes. The damage evolution law takes into account the important effect of micro-crack closure, which dramatically decreases the rate of damage growth under compressive paths

  1. Systematic prediction of high-pressure melting curves of transition metals

    International Nuclear Information System (INIS)

    Hieu, Ho Khac

    2014-01-01

    The pressure effects on melting temperatures of transition metals have been studied based on the combination of the modified Lindemann criterion with statistical moment method in quantum statistical mechanics. Numerical calculations have been performed for five transition metals including Cu, Pd, Pt, Ni, and Mn up to pressure 100 GPa. Our results are in good and reasonable agreements with available experimental data. This approach gives us a relatively simple method for qualitatively calculating high-pressure melting temperature. Moreover, it can be used to verify future experimental and theoretical works. This research proposes the potential of the combination of statistical moment method and the modified Lindemann criterion on predicting high-pressure melting of materials.

  2. A new constitutive model for prediction of springback in sheet metal forming

    International Nuclear Information System (INIS)

    Appiah, E.; Jain, M.

    2004-01-01

    With advances in computer capabilities, cost of sheet metal forming has being reducing mainly due to the reduction of trial and error approaches. At the moment, a complete process can be simulated on computer and appropriate forming conditions optimized before actual industrial forming process is carried out. While formability predictions have improved, the problem of springback exhibited by most metal, including aluminum alloy AA6111-T4, after forming persist and often leads to significant part fit-up problems during assembly. There are a number of factors that affect springback and perhaps the most significant one is constitutive equation. In this paper springback predicted by six advanced kinematic models are evaluated. In addition an improved constitutive kinematic model is presented. It is shown that by adding stress correction term (SCT) to Armstrong-Frederick model a relatively simple and yet accurate stress prediction could be obtained. The SCT was developed with the assumption that the yield surface remains convex, yield center depends on translation, size and shape variations of the yield surface. The model is implemented in a commercial finite element code (ABAQUS/Standard) via its user material interface (UMAT). Numerical simulations of U-bending were performed using automotive aluminum sheet material (AA6111-T4). It was noted that springback has inverse relationship with residual stress

  3. Crystalline Bioceramic Materials

    Directory of Open Access Journals (Sweden)

    de Aza, P. N.

    2005-06-01

    Full Text Available A strong interest in the use of ceramics for biomedical engineering applications developed in the late 1960´s. Used initially as alternatives to metallic materials in order to increase the biocompatibility of implants, bioceramics have become a diverse class of biomaterials, presently including three basic types: relatively bioinert ceramics; bioactive or surface reactive bioceramics and bioresorbable ceramics. This review will only refer to bioceramics “sensus stricto”, it is to say, those ceramic materials constituted for nonmetallic inorganic compounds, crystallines and consolidated by thermal treatments of powders to high temperatures. Leaving bioglasses, glass-ceramics and biocements apart, since, although all of them are obtained by thermal treatments to high temperatures, the first are amorphous, the second are obtained by desvitrification of a glass and in them vitreous phase normally prevails on the crystalline phases and the third are consolidated by means of a hydraulic or chemical reaction to room temperature. A review of the composition, physiochemical properties and biological behaviour of the principal types of crystalline bioceramics is given, based on the literature data and on the own experience of the authors.

    A finales de los años sesenta se despertó un gran interés por el uso de los materiales cerámicos para aplicaciones biomédicas. Inicialmente utilizados como una alternativa a los materiales metálicos, con el propósito de incrementar la biocompatibilidad de los implantes, las biocerámicas se han convertido en una clase diversa de biomateriales, incluyendo actualmente tres tipos: cerámicas cuasi inertes; cerámicas bioactivas o reactivas superficialmente y cerámicas reabsorbibles o biodegradables. En la presente revisión se hace referencia a las biocerámicas en sentido estricto, es decir, a aquellos materiales constitutitos por compuestos inorgánicos no metálicos, cristalinos y consolidados

  4. Graphene on insulating crystalline substrates

    International Nuclear Information System (INIS)

    Akcoeltekin, S; El Kharrazi, M; Koehler, B; Lorke, A; Schleberger, M

    2009-01-01

    We show that it is possible to prepare and identify ultra-thin sheets of graphene on crystalline substrates such as SrTiO 3 , TiO 2 , Al 2 O 3 and CaF 2 by standard techniques (mechanical exfoliation, optical and atomic force microscopy). On the substrates under consideration we find a similar distribution of single layer, bilayer and few-layer graphene and graphite flakes as with conventional SiO 2 substrates. The optical contrast C of a single graphene layer on any of those substrates is determined by calculating the optical properties of a two-dimensional metallic sheet on the surface of a dielectric, which yields values between C = -1.5% (G/TiO 2 ) and C = -8.8% (G/CaF 2 ). This contrast is in reasonable agreement with experimental data and is sufficient to make identification by an optical microscope possible. The graphene layers cover the crystalline substrate in a carpet-like mode and the height of single layer graphene on any of the crystalline substrates as determined by atomic force microscopy is d SLG = 0.34 nm and thus much smaller than on SiO 2 .

  5. Biodynamic modelling and the prediction of accumulated trace metal concentrations in the polychaete Arenicola marina

    International Nuclear Information System (INIS)

    Casado-Martinez, M. Carmen; Smith, Brian D.; DelValls, T. Angel; Luoma, Samuel N.; Rainbow, Philip S.

    2009-01-01

    The use of biodynamic models to understand metal uptake directly from sediments by deposit-feeding organisms still represents a special challenge. In this study, accumulated concentrations of Cd, Zn and Ag predicted by biodynamic modelling in the lugworm Arenicola marina have been compared to measured concentrations in field populations in several UK estuaries. The biodynamic model predicted accumulated field Cd concentrations remarkably accurately, and predicted bioaccumulated Ag concentrations were in the range of those measured in lugworms collected from the field. For Zn the model showed less but still good comparability, accurately predicting Zn bioaccumulation in A. marina at high sediment concentrations but underestimating accumulated Zn in the worms from sites with low and intermediate levels of Zn sediment contamination. Therefore, it appears that the physiological parameters experimentally derived for A. marina are applicable to the conditions encountered in these environments and that the assumptions made in the model are plausible. - Biodynamic modelling predicts accumulated field concentrations of Ag, Cd and Zn in the deposit-feeding polychaete Arenicola marina.

  6. Predicting catalyst-support interactions between metal nanoparticles and amorphous silica supports

    Science.gov (United States)

    Ewing, Christopher S.; Veser, Götz; McCarthy, Joseph J.; Lambrecht, Daniel S.; Johnson, J. Karl

    2016-10-01

    Metal-support interactions significantly affect the stability and activity of supported catalytic nanoparticles (NPs), yet there is no simple and reliable method for estimating NP-support interactions, especially for amorphous supports. We present an approach for rapid prediction of catalyst-support interactions between Pt NPs and amorphous silica supports for NPs of various sizes and shapes. We use density functional theory calculations of 13 atom Pt clusters on model amorphous silica supports to determine linear correlations relating catalyst properties to NP-support interactions. We show that these correlations can be combined with fast discrete element method simulations to predict adhesion energy and NP net charge for NPs of larger sizes and different shapes. Furthermore, we demonstrate that this approach can be successfully transferred to Pd, Au, Ni, and Fe NPs. This approach can be used to quickly screen stability and net charge transfer and leads to a better fundamental understanding of catalyst-support interactions.

  7. Prediction of heat generation in rubber or rubber-metal springs

    Directory of Open Access Journals (Sweden)

    Banić Milan S.

    2012-01-01

    Full Text Available The temperature of rubber or rubber-metal springs increases under cyclic loading, due to hysteresis losses and low rubber thermal conductivity. Hysteresis losses correspond to energy dissipation from the rubber, which is primarily converted into heat. This well-known phenomenon, called heat build-up, is the primary reason for rubber aging. Increase in temperature within the rubber compound leads to degradation of its physical and chemical properties, increase in stiffness and loss of damping capability. This paper presents a novel procedure of heat generation prediction in rubber or rubber-metal springs. The procedure encompasses the prediction of hysteresis loss, i. e. dissipated energy within the rubber, by finite element analysis and application of a modern visco-plastic rubber constitutive model. The obtained dissipated energy was used as an input for transient thermal analysis. Verification of the proposed procedure was performed by comparison of simulation results with experimentally obtained data during the dynamic loading of the rubber specimen. The proposed procedure is highly computationally efficient and it enables time integration, which can be problematic in coupled mechanical thermal analysis. [Projekat Ministarstva nauke Republike Srbije, br. TR35005: Research and Development of New Generation of Wind Turbines of High Energy Efficiency

  8. The prediction of creep damage in Type 347 weld metal: part II creep fatigue tests

    International Nuclear Information System (INIS)

    Spindler, M.W.

    2005-01-01

    Calculations of creep damage under conditions of strain control are often carried out using either a time fraction approach or a ductility exhaustion approach. In part I of this paper the rupture strength and creep ductility data for a Type 347 weld metal were fitted to provide the material properties that are used to calculate creep damage. Part II of this paper examines whether the time fraction approach or the ductility exhaustion approach gives the better predictions of creep damage in creep-fatigue tests on the same Type 347 weld metal. In addition, a new creep damage model, which was developed by removing some of the simplifying assumptions that are made in the ductility exhaustion approach, was used. This new creep damage model is a function of the strain rate, stress and temperature and was derived from creep and constant strain rate test data using a reverse modelling technique (see part I of this paper). It is shown that the new creep damage model gives better predictions of creep damage in the creep-fatigue tests than the time fraction and the ductility exhaustion approaches

  9. Crystalline color superconductivity

    International Nuclear Information System (INIS)

    Alford, Mark; Bowers, Jeffrey A.; Rajagopal, Krishna

    2001-01-01

    In any context in which color superconductivity arises in nature, it is likely to involve pairing between species of quarks with differing chemical potentials. For suitable values of the differences between chemical potentials, Cooper pairs with nonzero total momentum are favored, as was first realized by Larkin, Ovchinnikov, Fulde, and Ferrell (LOFF). Condensates of this sort spontaneously break translational and rotational invariance, leading to gaps which vary periodically in a crystalline pattern. Unlike the original LOFF state, these crystalline quark matter condensates include both spin-zero and spin-one Cooper pairs. We explore the range of parameters for which crystalline color superconductivity arises in the QCD phase diagram. If in some shell within the quark matter core of a neutron star (or within a strange quark star) the quark number densities are such that crystalline color superconductivity arises, rotational vortices may be pinned in this shell, making it a locus for glitch phenomena

  10. Macroscopic and bulk-controlled elastic modes in an interaction of interstitial alcali metal cations within a face-centered cubic crystalline fullerine

    Energy Technology Data Exchange (ETDEWEB)

    Tatarenko, V.A.; Tsysman, C.L.; Oltarzhevskaya, Y.T. [Institute for Metal Physics, Kiev (Ukraine)

    1994-12-31

    The calculations in a majority of previous works for the fulleride (AqC{sub 60}) crystals were performed within the framework of the rigid-lattice model, neglecting the distoration relaxation of the host fullerene (C{sub 60}) crystal caused by the interstitial alkali-metal (A) cations. However, an each cation is a source of a static distoration field, and the resulting field is a superposition of such fields generated by all cations. This is a reason why the host-crystal distortions depend on the A-cations configurations, i.e. on a type of a spatial bulk distribution of interstitial cations. This paper seeks to find a functional relation between the amplitudes of the doping-induced structure-distortion waves and of statistic concentration ones. A semiphenomenological model is constructed here within the scope of statistical-thermodynamic treatment and using the lattice-statistics simulation method. In this model the effects due to the presence of q solute A cations over available interstices (per unit cell) on the statistic inherent reorientation and/or displacements of the solvent molecules from the average-lattice sites as well as on the lattice parameter a of the elastically-anysotropic cubic C{sub 60} crystal are taken into account.

  11. Influences of metallic doping on anatase crystalline titanium dioxide: From electronic structure aspects to efficiency of TiO2-based dye sensitized solar cell (DSSC)

    International Nuclear Information System (INIS)

    Nguyen, Thuy Trang; Tran, Van Nam; Bach, Thanh Cong

    2014-01-01

    In this work, we examined the influences of metallic X dopants (X = Be, Mg, Ca, Zn, Al, W and Nb) on the electronic structure of anatase TiO 2 in the framework of density functional theory (DFT). The dopant-induced electronic structure modifications are believed to directly change the photovoltaic (PV) behaviors of the X-doped TiO 2 based DSSCs. The dopants are shown to either directly inhibit the intrinsic Ti 3+ and oxygen vacancy surface defects of TiO 2 or enhance these defects depending on their valence states. These dopant-induced defect modifications, in turn, strongly affect the PV behaviors of the DSSCs. The combined effect of electronic structure and surface-defect modifications determined the photoelectric efficiency of the device. - Highlights: • Ca, Al and W dopants strongly distort the lattice and narrowed the band gap. • Nb negatively shifts while the others positive shift the conduction band bottom. • Nb and W dopants reduce Ti 4+ to Ti 3+ without forming oxygen vacancy. • Be, Mg, Ca, Zn and Al dopants induce oxygen vacancy without Ti 3+ . • Nb and W inhibit the surface defects while the others do the reversed manner

  12. A study on the development of advanced models to predict the critical heat flux for water and liquid metals

    International Nuclear Information System (INIS)

    Lee, Yong Bum

    1994-02-01

    The critical heat flux (CHF) phenomenon in the two-phase convective flows has been an important issue in the fields of design and safety analysis of light water reactor (LWR) as well as sodium cooled liquid metal fast breeder reactor (LMFBR). Especially in the LWR application many physical aspects of the CHF phenomenon are understood and reliable correlations and mechanistic models to predict the CHF condition have been proposed. However, there are few correlations and models which are applicable to liquid metals. Compared with water, liquid metals show a divergent picture for boiling pattern. Therefore, the CHF conditions obtained from investigations with water cannot be applied to liquid metals. In this work a mechanistic model to predict the CHF of water and a correlation for liquid metals are developed. First, a mechanistic model to predict the CHF in flow boiling at low quality was developed based on the liquid sublayer dryout mechanism. In this approach the CHF is assumed to occur when a vapor blanket isolates the liquid sublayer from bulk liquid and then the liquid entering the sublayer falls short of balancing the rate of sublayer dryout by vaporization. Therefore, the vapor blanket velocity is the key parameter. In this work the vapor blanket velocity is theoretically determined based on mass, energy, and momentum balance and finally the mechanistic model to predict the CHF in flow boiling at low quality is developed. The accuracy of the present model is evaluated by comparing model predictions with the experimental data and tabular data of look-up tables. The predictions of the present model agree well with extensive CHF data. In the latter part a correlation to predict the CHF for liquid metals is developed based on the flow excursion mechanism. By using Baroczy two-phase frictional pressure drop correlation and Ledinegg instability criterion, the relationship between the CHF of liquid metals and the principal parameters is derived and finally the

  13. A quasi-stationary numerical model of atomized metal droplets, II: Prediction and assessment

    DEFF Research Database (Denmark)

    Pryds, Nini H.; Hattel, Jesper Henri; Thorborg, Jesper

    1999-01-01

    been illustrated.A comparison between the numerical model and the experimental results shows an excellent agreement and demonstrates the validity of the present model, e.g. the calculated gas temperature which has an important influence on the droplet solidification behaviour as well as the calculated......A new model which extends previous studies and includes the interaction between enveloping gas and an array of droplets has been developed and presented in a previous paper. The model incorporates the probability density function of atomized metallic droplets into the heat transfer equations....... The main thrust of the model is that the gas temperature was not predetermined and calculated empirically but calculated numerically based on heat balance consideration. In this paper, the accuracy of the numerical model and the applicability of the model as a predictive tool have been investigated...

  14. Nonequilibrium Molecular Simulations of New Ionic Lubricants at Metallic Surfaces: Prediction of the Friction.

    Science.gov (United States)

    Mendonça, Ana C F; Pádua, Agílio A H; Malfreyt, Patrice

    2013-03-12

    We report nonequilibrium molecular dynamics of ionic liquids interacting with metallic surfaces. A specific set of interaction parameters for ionic liquids composed of alkylammonium cations and alkylsulfonate anions with an iron surface, which has been previously developed (J. Chem. Theory Comput.2012, 8, 3348) is used here. We develop a procedure for a quantitative prediction of the friction coefficient at different loads and shear rates. The simulated friction coefficient agrees very well with the available experimental ones. The dependence of friction on the load, shear velocity, surface topology, and length of alkyl side chains in the ionic liquid is also investigated. The changes in the frictional forces are explained in terms of the specific arrangements and orientations of groups forming the ionic liquid at the vicinity of the surface.

  15. Comparison of various tool wear prediction methods during end milling of metal matrix composite

    Science.gov (United States)

    Wiciak, Martyna; Twardowski, Paweł; Wojciechowski, Szymon

    2018-02-01

    In this paper, the problem of tool wear prediction during milling of hard-to-cut metal matrix composite Duralcan™ was presented. The conducted research involved the measurements of acceleration of vibrations during milling with constant cutting conditions, and evaluation of the flank wear. Subsequently, the analysis of vibrations in time and frequency domain, as well as the correlation of the obtained measures with the tool wear values were conducted. The validation of tool wear diagnosis in relation to selected diagnostic measures was carried out with the use of one variable and two variables regression models, as well as with the application of artificial neural networks (ANN). The comparative analysis of the obtained results enable.

  16. Synthesis and Supramolecular Chemistry of Novel Liquid Crystalline Crown Ether-Substituted Phthalocyanines : Toward Molecular Wires and Molecular Ionoelectronics

    NARCIS (Netherlands)

    Nostrum, Cornelus F. van; Picken, Stephen J.; Schouten, Arend-Jan; Nolte, Roeland J.M.

    1995-01-01

    The synthesis of the metal-free and the dihydroxysilicon derivatives of tetrakis[4’,5’-bis(decoxy)benzo-18-crown-6]phthalocyanine is described. The metal-free phthalocyanine is liquid crystalline and exhibits a crystalline phase to mesophase transition at 148 °C. The structures of the crystalline

  17. Predicting heavy metal concentrations in soils and plants using field spectrophotometry

    Science.gov (United States)

    Muradyan, V.; Tepanosyan, G.; Asmaryan, Sh.; Sahakyan, L.; Saghatelyan, A.; Warner, T. A.

    2017-09-01

    Aim of this study is to predict heavy metal (HM) concentrations in soils and plants using field remote sensing methods. The studied sites were an industrial town of Kajaran and city of Yerevan. The research also included sampling of soils and leaves of two tree species exposed to different pollution levels and determination of contents of HM in lab conditions. The obtained spectral values were then collated with contents of HM in Kajaran soils and the tree leaves sampled in Yerevan, and statistical analysis was done. Consequently, Zn and Pb have a negative correlation coefficient (p regression models and artificial neural network (ANN) for HM prediction were developed. Good results were obtained for the best stress sensitive spectral band ANN (R2 0.9, RPD 2.0), Simple Linear Regression (SLR) and Partial Least Squares Regression (PLSR) (R2 0.7, RPD 1.4) models. Multiple Linear Regression (MLR) model was not applicable to predict Pb and Zn concentrations in soils in this research. Almost all full spectrum PLS models provide good calibration and validation results (RPD>1.4). Full spectrum ANN models are characterized by excellent calibration R2, rRMSE and RPD (0.9; 0.1 and >2.5 respectively). For prediction of Pb and Ni contents in plants SLR and PLS models were used. The latter provide almost the same results. Our findings indicate that it is possible to make coarse direct estimation of HM content in soils and plants using rapid and economic reflectance spectroscopy.

  18. Inelastic behavior of a dissimilar-metal-welded pipe transition joint: comparison of experimental measurements and analytical prediction

    International Nuclear Information System (INIS)

    Yang, T.M.; Dalcher, A.W.

    1979-06-01

    The subject study involved the prediction and observed behavior of a dissimilar metal pipe joint made from 2 1/4 Cr-1Mo steel welded to Type 316 austenitic stainless steel using a nickel-base filler metal, ERNiCr-3. A two-dimensional axi-symmetric finite element model was employed in the analysis, with certain assumptions made relative to the initial stress state of the joint. Internal pressure and thermal loadings which simulated the test conditions experienced by the joint, were used as inputs. Uni-axial stress-strain relationships and creep equations were applied to the multi-axial stress state through the concept of effective stress and equivalent strain. The analysis indicated that the loading history during the preparatory period (before acutal service) has a significant effect on the behavior of the transition joint in its early service life. The magnitudes of the stresses created at the vicinity of the dissimilar metal interfaces, mainly due to the differences in thermal expansions of the metals, are sufficient to yield the metals, and fast thermal down transients during service will induce more yielding of the metals before shakedown occurs. Calculated plastic ratchetting and creep responses of the joint metals were compared with ORNL strain measurements of the test joint. Very good agreement was shown to exist between the predictions and measurements

  19. Nanoscale crystallinity modulates cell proliferation on plasma sprayed surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Smith, Alan M. [School of Applied Sciences, University of Huddersfield, Huddersfield HD1 3DH (United Kingdom); Paxton, Jennifer Z.; Hung, Yi-Pei; Hadley, Martin J.; Bowen, James; Williams, Richard L. [School of Chemical Engineering, University of Birmingham, Edgbaston, B15 2TT (United Kingdom); Grover, Liam M., E-mail: l.m.grover@bham.ac.uk [School of Chemical Engineering, University of Birmingham, Edgbaston, B15 2TT (United Kingdom)

    2015-03-01

    Calcium phosphate coatings have been applied to the surface of metallic prostheses to mediate hard and soft tissue attachment for more than 40 years. Most coatings are formed of high purity hydroxyapatite, and coating methods are often designed to produce highly crystalline surfaces. It is likely however, that coatings of lower crystallinity can facilitate more rapid tissue attachment since the surface will exhibit a higher specific surface area and will be considerably more reactive than a comparable highly crystalline surface. Here we test this hypothesis by growing a population of MC3T3 osteoblast-like cells on the surface of two types of hip prosthesis with similar composition, but with differing crystallinity. The surfaces with lower crystallinity facilitated more rapid cell attachment and increased proliferation rate, despite having a less heterogeneous surface topography. This work highlights that the influence of the crystallinity of HA at the nano-scale is dominant over macro-scale topography for cell adhesion and growth. Furthermore, crystallinity could be easily adjusted by without compromising coating purity. These findings could facilitate designing novel coated calcium phosphate surfaces that more rapidly bond tissue following implantation. - Highlights: • Crystallinity of HA at the nano-scale was dominant over macro-scale topography. • Lower crystallinity caused rapid cell attachment and proliferation rate. • Crystallinity could be easily adjusted by without compromising coating purity.

  20. Nanoscale crystallinity modulates cell proliferation on plasma sprayed surfaces

    International Nuclear Information System (INIS)

    Smith, Alan M.; Paxton, Jennifer Z.; Hung, Yi-Pei; Hadley, Martin J.; Bowen, James; Williams, Richard L.; Grover, Liam M.

    2015-01-01

    Calcium phosphate coatings have been applied to the surface of metallic prostheses to mediate hard and soft tissue attachment for more than 40 years. Most coatings are formed of high purity hydroxyapatite, and coating methods are often designed to produce highly crystalline surfaces. It is likely however, that coatings of lower crystallinity can facilitate more rapid tissue attachment since the surface will exhibit a higher specific surface area and will be considerably more reactive than a comparable highly crystalline surface. Here we test this hypothesis by growing a population of MC3T3 osteoblast-like cells on the surface of two types of hip prosthesis with similar composition, but with differing crystallinity. The surfaces with lower crystallinity facilitated more rapid cell attachment and increased proliferation rate, despite having a less heterogeneous surface topography. This work highlights that the influence of the crystallinity of HA at the nano-scale is dominant over macro-scale topography for cell adhesion and growth. Furthermore, crystallinity could be easily adjusted by without compromising coating purity. These findings could facilitate designing novel coated calcium phosphate surfaces that more rapidly bond tissue following implantation. - Highlights: • Crystallinity of HA at the nano-scale was dominant over macro-scale topography. • Lower crystallinity caused rapid cell attachment and proliferation rate. • Crystallinity could be easily adjusted by without compromising coating purity

  1. Pengaruh Kecepatan Pendinginan Terhadap Perubahan Volume Leburan Polymer Crystalline dan Non-Crystalline

    OpenAIRE

    Fahrurrozi, Mohammad; Moristanto, Bagus Senowulung dan

    2003-01-01

    AbstractThe study was directed to develop a method to predict the influence of the rate of cooling to the degree of crystallittitv (DOC) and volume change of crystalline polymers. Crystalline polymer melts exhibit volume shrinkage on cooling below melting point due to crystallization. Crystallization and volunrc shrinkage will proceed with varies rate as long as the temperature is above the glass tansition temperatrre. DOC achieved by polymer is not only determined by the inherent crystallini...

  2. Dissolution of crystalline ceramics

    International Nuclear Information System (INIS)

    White, W.B.

    1982-01-01

    The present program objectives are to lay out the fundamentals of crystalline waste form dissolution. Nuclear waste ceramics are polycrystalline. An assumption of the work is that to the first order, the release rate of a particular radionuclide is the surface-weighted sum of the release rates of the radionuclide from each crystalline form that contains it. In the second order, of course, there will be synergistic effects. There will be also grain boundary and other microstructural influences. As a first approximation, we have selected crystalline phases one at a time. The sequence of investigations and measurements is: (i) Identification of the actual chemical reactions of dissolution including identification of the solid reaction products if such occur. (ii) The rates of these reactions are then determined empirically to give what may be called macroscopic kinetics. (iii) Determination of the rate-controlling mechanisms. (iv) If the rate is controlled by surface reactions, the final step would be to determine the atomic kinetics, that is the specific atomic reactions that occur at the dissolving interface. Our concern with the crystalline forms are in two areas: The crystalline components of the reference ceramic waste form and related ceramics and the alumino-silicate phases that appear in some experimental waste forms and as waste-rock interaction products. Specific compounds are: (1) Reference Ceramic Phases (zirconolite, magnetoplumbite, spinel, Tc-bearing spinel and perovskite); (2) Aluminosilicate phases (nepheline, pollucite, CsAlSi 5 O 12 , Sr-feldspar). 5 figures, 1 table

  3. Metallic ureteral stents in malignant ureteral obstruction: clinical factors predicting stent failure.

    Science.gov (United States)

    Chow, Po-Ming; Hsu, Jui-Shan; Huang, Chao-Yuan; Wang, Shuo-Meng; Lee, Yuan-Ju; Huang, Kuo-How; Yu, Hong-Jheng; Pu, Yeong-Shiau; Liang, Po-Chin

    2014-06-01

    To provide clinical outcomes of the Resonance metallic ureteral stent in patients with malignant ureteral obstruction, as well as clinical factors predicting stent failure. Cancer patients who have received Resonance stents from July 2009 to March 2012 for ureteral obstruction were included for chart review. Stent failure was detected by clinical symptoms, image studies, and renal function tests. Survival analysis for stent duration was used to estimate patency rate and factors predicting stent failure. A total of 117 stents were inserted successfully into 94 ureteral units in 79 patients. There were no major complications. These stents underwent survival analysis and proportional hazard regression. The median duration for the stents was 5.77 months. In multivariate analysis, age (P=0.043), preoperative serum creatinine level (P=0.0174), and cancer type (P=0.0494) were significant factors associated with stent failure. Cancer treatment before and after stent insertion had no effect on stent duration. Resonance stents are effective and safe in relieving malignant ureteral obstructions. Old age and high serum creatinine level are predictors for stent failure. Stents in patients with lower gastrointestinal cancers have longer functional duration.

  4. Liquid crystalline dihydroazulene photoswitches

    DEFF Research Database (Denmark)

    Petersen, Anne Ugleholdt; Jevric, Martyn; Mandle, Richard J.

    2015-01-01

    A large selection of photochromic dihydroazulene (DHA) molecules incorporating various substituents at position 2 of the DHA core was prepared and investigated for their ability to form liquid crystalline phases. Incorporation of an octyloxy-substituted biphenyl substituent resulted in nematic...... phase behavior and it was possible to convert one such compound partly into its vinylheptafulvene (VHF) isomer upon irradiation with light when in the liquid crystalline phase. This conversion resulted in an increase in the molecular alignment of the phase. In time, the meta-stable VHF returns...... to the DHA where the alignment is maintained. The systematic structural variation has revealed that a biaryl spacer between the DHA and the alkyl chain is needed for liquid crystallinity and that the one aromatic ring in the spacer cannot be substituted by a triazole. This work presents an important step...

  5. A statistical method for predicting sound absorbing property of porous metal materials by using quartet structure generation set

    International Nuclear Information System (INIS)

    Guan, Dong; Wu, Jiu Hui; Jing, Li

    2015-01-01

    Highlights: • A random internal morphology and structure generation-growth method, termed as the quartet structure generation set (QSGS), has been utilized based on the stochastic cluster growth theory for numerical generating the various microstructures of porous metal materials. • Effects of different parameters such as thickness and porosity on sound absorption performance of the generated structures are studied by the present method, and the obtained results are validated by an empirical model as well. • This method could be utilized to guide the design and fabrication of the sound-absorption porous metal materials. - Abstract: In this paper, a statistical method for predicting sound absorption properties of porous metal materials is presented. To reflect the stochastic distribution characteristics of the porous metal materials, a random internal morphology and structure generation-growth method, termed as the quartet structure generation set (QSGS), has been utilized based on the stochastic cluster growth theory for numerical generating the various microstructures of porous metal materials. Then by using the transfer-function approach along with the QSGS tool, we investigate the sound absorbing performance of porous metal materials with complex stochastic geometries. The statistical method has been validated by the good agreement among the numerical results for metal rubber from this method and a previous empirical model and the corresponding experimental data. Furthermore, the effects of different parameters such as thickness and porosity on sound absorption performance of the generated structures are studied by the present method, and the obtained results are validated by an empirical model as well. Therefore, the present method is a reliable and robust method for predicting the sound absorption performance of porous metal materials, and could be utilized to guide the design and fabrication of the sound-absorption porous metal materials

  6. Crystal plasticity-based modeling for predicting anisotropic behaviour and formability of metallic materials

    International Nuclear Information System (INIS)

    Pham, Son; Jeong, Youngung; Creuziger, Adam; Iadicola, Mark; Foecke, Tim; Rollett, Anthony

    2016-01-01

    Metallic materials often exhibit anisotropic behaviour under complex load paths because of changes in microstructure, e.g., dislocations and crystallographic texture. In this study, we present the development of constitutive model based on dislocations, point defects and texture in order to predict anisotropic response under complex load paths. In detail, dislocation/solute atom interactions were considered to account for strain aging and static recovery. A hardening matrix based on the interaction of dislocations was built to represent the cross-hardening of different slip systems. Clear differentiation between forward and backward slip directions of dislocations was made to describe back stresses during path changes. In addition, we included dynamic recovery in order to better account for large plastic deformation. The model is validated against experimental data for AA5754-O with path changes, e.g., Figure 1 [1] Another effort is to include microstructure in forming predictions with a minimal increase in computational time. This effort enables comprehensive investigations of the influence of texture-induced anisotropy on formability [2]. Application of these improvements to predict forming limits of various BCC textures, such as γ, ρ, α, η and ϵ fibers and a random (R) texture. These simulations demonstrate that the crystallographic texture has significant (both positive and negative) effects on the forming limit diagrams (Figure 2). For example, the y fiber texture, that is often sought through thermo-mechanical processing due to high r-value, had the highest forming limit in the balanced biaxial strain path but the lowest forming limit under the plane strain path among textures under consideration. (paper)

  7. Solute transport in crystalline rocks at Äspö — II: Blind predictions, inverse modelling and lessons learnt from test STT1

    Science.gov (United States)

    Jakob, Andreas; Mazurek, Martin; Heer, Walter

    2003-03-01

    Based on the results from detailed structural and petrological characterisation and on up-scaled laboratory values for sorption and diffusion, blind predictions were made for the STT1 dipole tracer test performed in the Swedish Äspö Hard Rock Laboratory. The tracers used were nonsorbing, such as uranine and tritiated water, weakly sorbing 22Na +, 85Sr 2+, 47Ca 2+and more strongly sorbing 86Rb +, 133Ba 2+, 137Cs +. Our model consists of two parts: (1) a flow part based on a 2D-streamtube formalism accounting for the natural background flow field and with an underlying homogeneous and isotropic transmissivity field and (2) a transport part in terms of the dual porosity medium approach which is linked to the flow part by the flow porosity. The calibration of the model was done using the data from one single uranine breakthrough (PDT3). The study clearly showed that matrix diffusion into a highly porous material, fault gouge, had to be included in our model evidenced by the characteristic shape of the breakthrough curve and in line with geological observations. After the disclosure of the measurements, it turned out that, in spite of the simplicity of our model, the prediction for the nonsorbing and weakly sorbing tracers was fairly good. The blind prediction for the more strongly sorbing tracers was in general less accurate. The reason for the good predictions is deemed to be the result of the choice of a model structure strongly based on geological observation. The breakthrough curves were inversely modelled to determine in situ values for the transport parameters and to draw consequences on the model structure applied. For good fits, only one additional fracture family in contact with cataclasite had to be taken into account, but no new transport mechanisms had to be invoked. The in situ values for the effective diffusion coefficient for fault gouge are a factor of 2-15 larger than the laboratory data. For cataclasite, both data sets have values comparable to

  8. Immobilized metal-affinity chromatography protein-recovery screening is predictive of crystallographic structure success

    International Nuclear Information System (INIS)

    Choi, Ryan; Kelley, Angela; Leibly, David; Nakazawa Hewitt, Stephen; Napuli, Alberto; Van Voorhis, Wesley

    2011-01-01

    An overview of the methods used for high-throughput cloning and protein-expression screening of SSGCID hexahistidine recombinant proteins is provided. It is demonstrated that screening for recombinant proteins that are highly recoverable from immobilized metal-affinity chromatography improves the likelihood that a protein will produce a structure. The recombinant expression of soluble proteins in Escherichia coli continues to be a major bottleneck in structural genomics. The establishment of reliable protocols for the performance of small-scale expression and solubility testing is an essential component of structural genomic pipelines. The SSGCID Protein Production Group at the University of Washington (UW-PPG) has developed a high-throughput screening (HTS) protocol for the measurement of protein recovery from immobilized metal-affinity chromatography (IMAC) which predicts successful purification of hexahistidine-tagged proteins. The protocol is based on manual transfer of samples using multichannel pipettors and 96-well plates and does not depend on the use of robotic platforms. This protocol has been applied to evaluate the expression and solubility of more than 4000 proteins expressed in E. coli. The UW-PPG also screens large-scale preparations for recovery from IMAC prior to purification. Analysis of these results show that our low-cost non-automated approach is a reliable method for the HTS demands typical of large structural genomic projects. This paper provides a detailed description of these protocols and statistical analysis of the SSGCID screening results. The results demonstrate that screening for proteins that yield high recovery after IMAC, both after small-scale and large-scale expression, improves the selection of proteins that can be successfully purified and will yield a crystal structure

  9. Development of a Prediction Model Based on RBF Neural Network for Sheet Metal Fixture Locating Layout Design and Optimization.

    Science.gov (United States)

    Wang, Zhongqi; Yang, Bo; Kang, Yonggang; Yang, Yuan

    2016-01-01

    Fixture plays an important part in constraining excessive sheet metal part deformation at machining, assembly, and measuring stages during the whole manufacturing process. However, it is still a difficult and nontrivial task to design and optimize sheet metal fixture locating layout at present because there is always no direct and explicit expression describing sheet metal fixture locating layout and responding deformation. To that end, an RBF neural network prediction model is proposed in this paper to assist design and optimization of sheet metal fixture locating layout. The RBF neural network model is constructed by training data set selected by uniform sampling and finite element simulation analysis. Finally, a case study is conducted to verify the proposed method.

  10. Development of a Prediction Model Based on RBF Neural Network for Sheet Metal Fixture Locating Layout Design and Optimization

    Directory of Open Access Journals (Sweden)

    Zhongqi Wang

    2016-01-01

    Full Text Available Fixture plays an important part in constraining excessive sheet metal part deformation at machining, assembly, and measuring stages during the whole manufacturing process. However, it is still a difficult and nontrivial task to design and optimize sheet metal fixture locating layout at present because there is always no direct and explicit expression describing sheet metal fixture locating layout and responding deformation. To that end, an RBF neural network prediction model is proposed in this paper to assist design and optimization of sheet metal fixture locating layout. The RBF neural network model is constructed by training data set selected by uniform sampling and finite element simulation analysis. Finally, a case study is conducted to verify the proposed method.

  11. Size distribution and concentrations of heavy metals in atmospheric aerosols originating from industrial emissions as predicted by the HYSPLIT model

    Science.gov (United States)

    Chen, Bing; Stein, Ariel F.; Maldonado, Pabla Guerrero; Sanchez de la Campa, Ana M.; Gonzalez-Castanedo, Yolanda; Castell, Nuria; de la Rosa, Jesus D.

    2013-06-01

    This study presents a description of the emission, transport, dispersion, and deposition of heavy metals contained in atmospheric aerosols emitted from a large industrial complex in southern Spain using the HYSPLIT model coupled with high- (MM5) and low-resolution (GDAS) meteorological simulations. The dispersion model was configured to simulate eight size fractions (17 μm) of metals based on direct measurements taken at the industrial emission stacks. Twelve stacks in four plants were studied and the stacks showed considerable differences for both emission fluxes and size ranges of metals. We model the dispersion of six major metals; Cr, Co, Ni, La, Zn, and Mo, which represent 77% of the total mass of the 43 measured elements. The prediction shows that the modeled industrial emissions produce an enrichment of heavy metals by a factor of 2-5 for local receptor sites when compared to urban and rural background areas in Spain. The HYSPLIT predictions based on the meteorological fields from MM5 show reasonable consistence with the temporal evolution of concentrations of Cr, Co, and Ni observed at three sites downwind of the industrial area. The magnitude of concentrations of metals at two receptors was underestimated for both MM5 (by a factor of 2-3) and GDAS (by a factor of 4-5) meteorological runs. The model prediction shows that heavy metal pollution from industrial emissions in this area is dominated by the ultra-fine (<0.66 μm) and fine (<2.5 μm) size fractions.

  12. Comparison between numeric and approximate analytic solutions for the prediction of soil metal uptake by roots. Example of cadmium.

    Science.gov (United States)

    Schneider, André; Lin, Zhongbing; Sterckeman, Thibault; Nguyen, Christophe

    2018-04-01

    The dissociation of metal complexes in the soil solution can increase the availability of metals for root uptake. When it is accounted for in models of bioavailability of soil metals, the number of partial differential equations (PDEs) increases and the computation time to numerically solve these equations may be problematic when a large number of simulations are required, for example for sensitivity analyses or when considering root architecture. This work presents analytical solutions for the set of PDEs describing the bioavailability of soil metals including the kinetics of complexation for three scenarios where the metal complex in solution was fully inert, fully labile, or partially labile. The analytical solutions are only valid i) at steady-state when the PDEs become ordinary differential equations, the transient phase being not covered, ii) when diffusion is the major mechanism of transport and therefore, when convection is negligible, iii) when there is no between-root competition. The formulation of the analytical solutions is for cylindrical geometry but the solutions rely on the spread of the depletion profile around the root, which was modelled assuming a planar geometry. The analytical solutions were evaluated by comparison with the corresponding PDEs for cadmium in the case of the French agricultural soils. Provided that convection was much lower than diffusion (Péclet's number<0.02), the cumulative uptakes calculated from the analytic solutions were in very good agreement with those calculated from the PDEs, even in the case of a partially labile complex. The analytic solutions can be used instead of the PDEs to predict root uptake of metals. The analytic solutions were also used to build an indicator of the contribution of a complex to the uptake of the metal by roots, which can be helpful to predict the effect of soluble organic matter on the bioavailability of soil metals. Copyright © 2017 Elsevier B.V. All rights reserved.

  13. Crystalline insoluble acid salts of tetravalent metals

    International Nuclear Information System (INIS)

    Alberti, G.; Bernasconi, M.G.; Casciola, M.; Costantino, U.

    1980-01-01

    The H + /NH 4 + ion-exchange and the ammonia uptake on γ-Ti(HPO 4 ) 2 .2H 2 O has been investigated. The first proton (3.63 meq/g) is completely exchanged at pH 4 .NH 4 PO 4 . H 2 O (inter-layer distance 11.2 A). From 50 to about 80% of exchange, the NH 4 + -uptake takes place at pH > 7, without appreciable change in the inter-layer distance. From 80 to 100% of exchange, there is, instead, a discontinuous change from 11.2 to 13.6 A and the phase γ-Ti(NH 4 PO 4 ) 2 .H 2 O is formed. Also the ammonia is taken up, at high rate, from aqueous solution with formation of half- and fully exchanged NH 4 + forms. Thus the use of γ-titanium phosphate in the removal of NH 3 or NH 4 + ions from waste solution, or in kidney machines, seems to be possible. The study of the potassium and ammonium forms showed that the structure of the layers of γ-titanium phosphate, as already found for α-zirconium phosphate, does not appreciably change during an ion-exchange process. (author)

  14. A new model for predicting thermodynamic properties of ternary metallic solution from binary components

    International Nuclear Information System (INIS)

    Fang Zheng; Zhang Quanru

    2006-01-01

    A model has been derived to predict thermodynamic properties of ternary metallic systems from those of its three binaries. In the model, the excess Gibbs free energies and the interaction parameter ω 123 for three components of a ternary are expressed as a simple sum of those of the three sub-binaries, and the mole fractions of the components of the ternary are identical with the sub-binaries. This model is greatly simplified compared with the current symmetrical and asymmetrical models. It is able to overcome some shortcomings of the current models, such as the arrangement of the components in the Gibbs triangle, the conversion of mole fractions between ternary and corresponding binaries, and some necessary processes for optimizing the various parameters of these models. Two ternary systems, Mg-Cu-Ni and Cd-Bi-Pb are recalculated to demonstrate the validity and precision of the present model. The calculated results on the Mg-Cu-Ni system are better than those in the literature. New parameters in the Margules equations expressing the excess Gibbs free energies of three binary systems of the Cd-Bi-Pb ternary system are also given

  15. Geographical origin of Sauvignon Blanc wines predicted by mass spectrometry and metal oxide based electronic nose

    Energy Technology Data Exchange (ETDEWEB)

    Berna, Amalia Z., E-mail: Amalia.Berna@csiro.au [CSIRO Entomology and Food Futures Flagship, PO Box 1700, Canberra, ACT 2601 (Australia); Trowell, Stephen [CSIRO Entomology and Food Futures Flagship, PO Box 1700, Canberra, ACT 2601 (Australia); Clifford, David [CSIRO Mathematical and Information Sciences, Locked Bag 17, North Ryde, NSW 1670 (Australia); Cynkar, Wies; Cozzolino, Daniel [The Australian Wine Research Institute, Waite Road, Urrbrae, PO Box 197, Adelaide, SA 5064 (Australia)

    2009-08-26

    Analysis of 34 Sauvignon Blanc wine samples from three different countries and six regions was performed by gas chromatography-mass spectrometry (GC-MS). Linear discriminant analysis (LDA) showed that there were three distinct clusters or classes of wines with different aroma profiles. Wines from the Loire region in France and Australian wines from Tasmania and Western Australia were found to have similar aroma patterns. New Zealand wines from the Marlborough region as well as the Australian ones from Victoria were grouped together based on the volatile composition. Wines from South Australia region formed one discrete class. Seven analytes, most of them esters, were found to be the relevant chemical compounds that characterized the classes. The grouping information obtained by GC-MS, was used to train metal oxide based electronic (MOS-Enose) and mass spectrometry based electronic (MS-Enose) noses. The combined use of solid phase microextraction (SPME) and ethanol removal prior to MOS-Enose analysis, allowed an average error of prediction of the regional origins of Sauvignon Blanc wines of 6.5% compared to 24% when static headspace (SHS) was employed. For MS-Enose, the misclassification rate was higher probably due to the requirement to delimit the m/z range considered.

  16. Geographical origin of Sauvignon Blanc wines predicted by mass spectrometry and metal oxide based electronic nose

    International Nuclear Information System (INIS)

    Berna, Amalia Z.; Trowell, Stephen; Clifford, David; Cynkar, Wies; Cozzolino, Daniel

    2009-01-01

    Analysis of 34 Sauvignon Blanc wine samples from three different countries and six regions was performed by gas chromatography-mass spectrometry (GC-MS). Linear discriminant analysis (LDA) showed that there were three distinct clusters or classes of wines with different aroma profiles. Wines from the Loire region in France and Australian wines from Tasmania and Western Australia were found to have similar aroma patterns. New Zealand wines from the Marlborough region as well as the Australian ones from Victoria were grouped together based on the volatile composition. Wines from South Australia region formed one discrete class. Seven analytes, most of them esters, were found to be the relevant chemical compounds that characterized the classes. The grouping information obtained by GC-MS, was used to train metal oxide based electronic (MOS-Enose) and mass spectrometry based electronic (MS-Enose) noses. The combined use of solid phase microextraction (SPME) and ethanol removal prior to MOS-Enose analysis, allowed an average error of prediction of the regional origins of Sauvignon Blanc wines of 6.5% compared to 24% when static headspace (SHS) was employed. For MS-Enose, the misclassification rate was higher probably due to the requirement to delimit the m/z range considered.

  17. Lead toxicity to Lemna minor predicted using a metal speciation chemistry approach.

    Science.gov (United States)

    Antunes, Paula M C; Kreager, Nancy J

    2014-10-01

    In the present study, predictive measures for Pb toxicity and Lemna minor were developed from bioassays with 7 surface waters having varied chemistries (0.5-12.5 mg/L dissolved organic carbon, pH of 5.4-8.3, and water hardness of 8-266 mg/L CaCO3 ). As expected based on water quality, 10%, 20%, and 50% inhibitory concentration (IC10, IC20, and IC50, respectively) values expressed as percent net root elongation (%NRE) varied widely (e.g., IC20s ranging from 306 nM to >6920 nM total dissolved Pb), with unbounded values limited by Pb solubility. In considering chemical speciation, %NRE variability was better explained when both Pb hydroxides and the free lead ion were defined as bioavailable (i.e., f{OH} ) and colloidal Fe(III)(OH)3 precipitates were permitted to form and sorb metals (using FeOx as the binding phase). Although cause and effect could not be established because of covariance with alkalinity (p = 0.08), water hardness correlated strongly (r(2)  = 0.998, p minor and highlight the importance of chemical speciation in Pb-based risk assessments for aquatic macrophytes. © 2014 SETAC.

  18. Study on the prediction of soil heavy metal elements content based on visible near-infrared spectroscopy

    Science.gov (United States)

    Liu, Jinbao; Zhang, Yang; Wang, Huanyuan; Du, Yichun

    2018-06-01

    The estimation of soils heavy metal content can reflect the impending surroundings of surface, which lays theoretical foundation for using covered vegetation to monitor environment and investigate resource. In this study, the contents of Cr, Mn, Ni, Cu, Zn, As, Cd, Hg and Pb in 44 soil samples were collected from Fufeng County, Yangling County and Wugong County, Shaanxi Province and were used as data sources. ASD FieldSpec HR (350-2500 nm), and then the NOR, MSC and SNV of the reflectance were pretreated, the first deviation, second deviation and reflectance reciprocal logarithmic transformation were carried out. The optimal spectroscopy estimation model of nine heavy metal elements of Cr, Mn, Ni, Cu, Zn, As, Cd, Hg and Pb was established by regression method. Comparing the diffuse reflectance characteristics of different heavy metal contents and the effect of different pretreatment methods on the establishment of soil heavy metal spectral inversion model. The results of chemical analysis show that there was a serious Hg pollution in the study area, and the Cd content was close to the critical value. The results show that: (1) NOR, MSC and SNV were adopted for the acquisition of visible near-infrared. Combining differential transformation can improve the information of heavy metal elements in the soil, and use the correlation band energy Significantly improve the stability and predictability of the model. (2) The modeling accuracy of the optimal model of nine heavy metal spectra of Cr, Mn, Ni, Cu, Zn, As, Cd, Hg and Pb by PLSR method were 0.70, 0.79, 0.69, 0.81, 0.86, 0.58, 0.55, 0.99, 0.62. (3) The optimal estimation model of different elements using different treatment methods has better stability and higher precision, and can realize the rapid prediction of nine kinds of heavy metal elements in this region.

  19. Study on the prediction of soil heavy metal elements content based on visible near-infrared spectroscopy.

    Science.gov (United States)

    Liu, Jinbao; Zhang, Yang; Wang, Huanyuan; Du, Yichun

    2018-06-15

    The estimation of soils heavy metal content can reflect the impending surroundings of surface, which lays theoretical foundation for using covered vegetation to monitor environment and investigate resource. In this study, the contents of Cr, Mn, Ni, Cu, Zn, As, Cd, Hg and Pb in 44 soil samples were collected from Fufeng County, Yangling County and Wugong County, Shaanxi Province and were used as data sources. ASD FieldSpec HR (350-2500nm), and then the NOR, MSC and SNV of the reflectance were pretreated, the first deviation, second deviation and reflectance reciprocal logarithmic transformation were carried out. The optimal spectroscopy estimation model of nine heavy metal elements of Cr, Mn, Ni, Cu, Zn, As, Cd, Hg and Pb was established by regression method. Comparing the diffuse reflectance characteristics of different heavy metal contents and the effect of different pretreatment methods on the establishment of soil heavy metal spectral inversion model. The results of chemical analysis show that there was a serious Hg pollution in the study area, and the Cd content was close to the critical value. The results show that: (1) NOR, MSC and SNV were adopted for the acquisition of visible near-infrared. Combining differential transformation can improve the information of heavy metal elements in the soil, and use the correlation band energy Significantly improve the stability and predictability of the model. (2) The modeling accuracy of the optimal model of nine heavy metal spectra of Cr, Mn, Ni, Cu, Zn, As, Cd, Hg and Pb by PLSR method were 0.70, 0.79, 0.69, 0.81, 0.86, 0.58, 0.55, 0.99, 0.62. (3) The optimal estimation model of different elements using different treatment methods has better stability and higher precision, and can realize the rapid prediction of nine kinds of heavy metal elements in this region. Copyright © 2018 Elsevier B.V. All rights reserved.

  20. A study on prediction of metal loss by flow-accelerated corrosion in the CANDU NPP secondary piping systems

    International Nuclear Information System (INIS)

    Shim, S. H.; Song, J. S.; Yoon, K. B.; Hwang, K. M.; Jin, T. E.; Lee, S. H.; Kim, W. S.

    2001-01-01

    Flow-Accelerated Corrosion(FAC) is a phenomenon that results in metal loss from piping, vessels, and equipment made of carbon steel. FAC occurs only under certain conditions of flow, chemistry, geometry, and material. Unfortunately, those conditions are in much of the high-energy piping in nuclear and fossil-fueled power plants. Also, for domestic NPP secondary pipings whose operating time become longer, more evidences of FAC have been reported. The authors are studying on FAC management using CHECWORKS, computer code developed by EPRI. This paper is on the prediction results of metal loss by FAC in the one of CANDU type NPP secondary piping systems

  1. Prediction of molecular separation of polar-apolar mixtures on heterogeneous metal-organic frameworks: HKUST-1.

    Science.gov (United States)

    Van Assche, Tom R C; Duerinck, Tim; Van der Perre, Stijn; Baron, Gino V; Denayer, Joeri F M

    2014-07-08

    Due to the combination of metal ions and organic linkers and the presence of different types of cages and channels, metal-organic frameworks often possess a large structural and chemical heterogeneity, complicating their adsorption behavior, especially for polar-apolar adsorbate mixtures. By allocating isotherms to individual subunits in the structure, the ideal adsorbed solution theory (IAST) can be adjusted to cope with this heterogeneity. The binary adsorption of methanol and n-hexane on HKUST-1 is analyzed using this segregated IAST (SIAST) approach and offers a significant improvement over the standard IAST model predictions. It identifies the various HKUST-1 cages to have a pronounced polar or apolar adsorptive behavior.

  2. Slow and stopped light in active gain composite materials of metal nanoparticles. Ultralarge group index-bandwidth product predicted

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Kwang-Hyon; Choe, Song-Hyok [Institute of Lasers, State Academy of Sciences, Unjong District, Pyongyang (Korea, Democratic People' s Republic of)

    2017-08-15

    Chip-compatible slow light devices with large group index-bandwidth products and low losses are of great interest in the community of modern photonics. In this work, active gain materials containing metal nanoparticles are proposed as the slow and stopped light materials. Gain-assisted high field enhancement in metal nanoparticles and the resultant strong dispersion lead to such phenomena. From the Maxwell-Garnett model, it is revealed that the metal nanocomposite exhibits the infinitely large group index when the gain of the host medium and the filling factor of metal nanoparticles satisfy a critical condition. For the gain of the host above the critical value, one can observe slowing down effect with amplification of light pulses. Significantly large group index-bandwidth products, which vary from a few to several thousand or even infinity depending on the gain value of the host medium, have been numerically predicted in active silica glasses containing spheroidal metal nanoparticles, as examples. The proposed scheme inherently provides the widely varying operating spectral range by changing the aspect ratio of metal nanoparticles and chip-compatibility with low cost. (copyright 2017 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  3. Crystalline beam ground state

    International Nuclear Information System (INIS)

    Wei, Jie; Li, Xiao-Ping

    1993-01-01

    In order to employ molecular dynamics (MD) methods, commonly used in condensed matter physics, we have derived the equations of motion for a beam of charged particles in the rotating rest frame of the reference particle. We include in the formalism that the particles are confined by the guiding and focusing magnetic fields, and that they are confined in a conducting vacuum pipe while interacting with each other via a Coulomb force. Numerical simulations using MD methods has been performed to obtain the equilibrium crystalline beam structure. The effect of the shearing force, centrifugal force, and azimuthal variation of the focusing strength are investigated. It is found that a constant gradient storage ring can not give a crystalline beam, but that an alternating-gradient (AG) structure can. In such a machine the ground state is, except for one-dimensional (1-D) crystals, time dependent. The ground state is a zero entropy state, despite the time-dependent, periodic variation of the focusing force. The nature of the ground state, similar to that found by Schiffer et al. depends upon the density and the relative focusing strengths in the transverse directions. At low density, the crystal is 1-D. As the density increases, it transforms into various kinds of 2-D and 3-D crystals. If the energy of the beam is higher than the transition energy of the machine, the crystalline structure can not be formed for lack of radial focusing

  4. Schottky spectra and crystalline beams

    International Nuclear Information System (INIS)

    Pestrikov, D.V.

    1996-01-01

    In this paper we revise the current dependence of the Schottky noise power of a cooled proton beam previously measured at NAP-M. More careful study of experimental data indicates a linear decrease in the inverse Schottky noise power with an increase in the beam intensity (N). The root of this function determines a threshold current which occurs at N = N th ≅1.2 x 10 8 particles. The inspection of measured Schottky spectra shows that this threshold does not correspond to some collective instability of the measured harmonic of the linear beam density. The found value of N th does not depend on the longitudinal beam temperature. For the case of NAP-M lattice, the study of the spectral properties of the Schottky noise in the crystalline string predicts the current dependence of the equilibrium momentum spread of the beam, which qualitatively agrees with that, recalculated from the NAP-M data. (orig.)

  5. Atomistic approach to predict the glass-forming ability in Zr–Cu–Al ternary metallic glasses

    Energy Technology Data Exchange (ETDEWEB)

    Yu, C.Y. [Center for Advanced Structural Materials, Department of Mechanical and Biomedical Engineering, College of Science and Engineering, City University of Hong Kong, Kowloon, Hong Kong (China); Liu, X.J. [State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083 (China); Zheng, G.P. [Department of Mechanical Engineering, The Hong Kong Polytechnic University, Kowloon, Hong Kong (China); Niu, X.R. [Center for Advanced Structural Materials, Department of Mechanical and Biomedical Engineering, College of Science and Engineering, City University of Hong Kong, Kowloon, Hong Kong (China); Liu, C.T., E-mail: chainliu@cityu.edu.hk [Center for Advanced Structural Materials, Department of Mechanical and Biomedical Engineering, College of Science and Engineering, City University of Hong Kong, Kowloon, Hong Kong (China)

    2015-04-05

    Highlights: • An atomistic approach has been developed to predict the glass forming ability (GFA) in Zr–Cu–Al ternary alloy system. • Both of the thermodynamic and structure-dependent kinetic effects to glass formation have been taken into account. • The first-principles calculation and molecular dynamics simulation have been performed. • The approach predicts the best glass former in the model Zr–Cu–Al alloy system. • The predicted GFA is consistent with various experimental results. - Abstract: Prediction of composition-dependent glass-forming ability (GFA) remains to be a key scientific challenge in the metallic-glass community, especially in multi-component alloy systems. In the present study, we apply an atomistic approach to predict the trend of GFA effectively in the Zr–Cu–Al ternary alloy system from alloy compositions alone. This approach is derived from the first-principles calculations based on the density-functional theory and molecular dynamic (MD) simulations. By considering of both the thermodynamic and atomic-structure induced kinetic effects, the predicted GFA trend from this approach shows an excellent agreement with experimental data available in this alloy system, manifesting its capability of seeking metallic glasses with superior GFA in ternary alloy systems.

  6. Prediction of size-fractionated airborne particle-bound metals using MLR, BP-ANN and SVM analyses.

    Science.gov (United States)

    Leng, Xiang'zi; Wang, Jinhua; Ji, Haibo; Wang, Qin'geng; Li, Huiming; Qian, Xin; Li, Fengying; Yang, Meng

    2017-08-01

    Size-fractionated heavy metal concentrations were observed in airborne particulate matter (PM) samples collected from 2014 to 2015 (spanning all four seasons) from suburban (Xianlin) and industrial (Pukou) areas in Nanjing, a megacity of southeast China. Rapid prediction models of size-fractionated metals were established based on multiple linear regression (MLR), back propagation artificial neural network (BP-ANN) and support vector machine (SVM) by using meteorological factors and PM concentrations as input parameters. About 38% and 77% of PM 2.5 concentrations in Xianlin and Pukou, respectively, were beyond the Chinese National Ambient Air Quality Standard limit of 75 μg/m 3 . Nearly all elements had higher concentrations in industrial areas, and in winter among the four seasons. Anthropogenic elements such as Pb, Zn, Cd and Cu showed larger percentages in the fine fraction (ø≤2.5 μm), whereas the crustal elements including Al, Ba, Fe, Ni, Sr and Ti showed larger percentages in the coarse fraction (ø > 2.5 μm). SVM showed a higher training correlation coefficient (R), and lower mean absolute error (MAE) as well as lower root mean square error (RMSE), than MLR and BP-ANN for most metals. All the three methods showed better prediction results for Ni, Al, V, Cd and As, whereas relatively poor for Cr and Fe. The daily airborne metal concentrations in 2015 were then predicted by the fully trained SVM models and the results showed the heaviest pollution of airborne heavy metals occurred in December and January, whereas the lightest pollution occurred in June and July. Copyright © 2017 Elsevier Ltd. All rights reserved.

  7. Differences in SEM-AVS and ERM-ERL predictions of sediment impacts from metals in two US Virgin Islands marinas.

    Science.gov (United States)

    Hinkey, Lynne M; Zaidi, Baqar R

    2007-02-01

    Two US Virgin Islands marinas were examined for potential metal impacts by comparing sediment chemistry data with two sediment quality guideline (SQG) values: the ratio of simultaneously extractable metals to acid volatile sulfides (SEM-AVS), and effects range-low and -mean (ERL-ERM) values. ERL-ERMs predicted the marina/boatyard complex (IBY: 2118 microg/g dry weight total metals, two exceeded ERMs) would have greater impacts than the marina with no boatyard (CBM: 231 microg/g dry weight total metals, no ERMs exceeded). The AVS-SEM method predicted IBY would have fewer effects due to high AVS-forming metal sulfide complexes, reducing trace metal bioavailability. These contradictory predictions demonstrate the importance of validating the results of either of these methods with other toxicity measures before making any management or regulatory decisions regarding boating and marina impacts. This is especially important in non-temperate areas where sediment quality guidelines have not been validated.

  8. Concentration addition and independent action model: Which is better in predicting the toxicity for metal mixtures on zebrafish larvae.

    Science.gov (United States)

    Gao, Yongfei; Feng, Jianfeng; Kang, Lili; Xu, Xin; Zhu, Lin

    2018-01-01

    The joint toxicity of chemical mixtures has emerged as a popular topic, particularly on the additive and potential synergistic actions of environmental mixtures. We investigated the 24h toxicity of Cu-Zn, Cu-Cd, and Cu-Pb and 96h toxicity of Cd-Pb binary mixtures on the survival of zebrafish larvae. Joint toxicity was predicted and compared using the concentration addition (CA) and independent action (IA) models with different assumptions in the toxic action mode in toxicodynamic processes through single and binary metal mixture tests. Results showed that the CA and IA models presented varying predictive abilities for different metal combinations. For the Cu-Cd and Cd-Pb mixtures, the CA model simulated the observed survival rates better than the IA model. By contrast, the IA model simulated the observed survival rates better than the CA model for the Cu-Zn and Cu-Pb mixtures. These findings revealed that the toxic action mode may depend on the combinations and concentrations of tested metal mixtures. Statistical analysis of the antagonistic or synergistic interactions indicated that synergistic interactions were observed for the Cu-Cd and Cu-Pb mixtures, non-interactions were observed for the Cd-Pb mixtures, and slight antagonistic interactions for the Cu-Zn mixtures. These results illustrated that the CA and IA models are consistent in specifying the interaction patterns of binary metal mixtures. Copyright © 2017 Elsevier B.V. All rights reserved.

  9. Probabilistic approaches to accounting for data variability in the practical application of bioavailability in predicting aquatic risks from metals.

    Science.gov (United States)

    Ciffroy, Philippe; Charlatchka, Rayna; Ferreira, Daniel; Marang, Laura

    2013-07-01

    The biotic ligand model (BLM) theoretically enables the derivation of environmental quality standards that are based on true bioavailable fractions of metals. Several physicochemical variables (especially pH, major cations, dissolved organic carbon, and dissolved metal concentrations) must, however, be assigned to run the BLM, but they are highly variable in time and space in natural systems. This article describes probabilistic approaches for integrating such variability during the derivation of risk indexes. To describe each variable using a probability density function (PDF), several methods were combined to 1) treat censored data (i.e., data below the limit of detection), 2) incorporate the uncertainty of the solid-to-liquid partitioning of metals, and 3) detect outliers. From a probabilistic perspective, 2 alternative approaches that are based on log-normal and Γ distributions were tested to estimate the probability of the predicted environmental concentration (PEC) exceeding the predicted non-effect concentration (PNEC), i.e., p(PEC/PNEC>1). The probabilistic approach was tested on 4 real-case studies based on Cu-related data collected from stations on the Loire and Moselle rivers. The approach described in this article is based on BLM tools that are freely available for end-users (i.e., the Bio-Met software) and on accessible statistical data treatments. This approach could be used by stakeholders who are involved in risk assessments of metals for improving site-specific studies. Copyright © 2013 SETAC.

  10. Predicted stability, structures, and magnetism of 3d transition metal nitrides: the M4N phases

    NARCIS (Netherlands)

    Fang, C.M.; Koster, R.S.; Li, W.F.; van Huis, M.A.

    2014-01-01

    The 3d transition metal nitrides M4N (Sc4N, Ti4N, V4N, Cr4N, Mn4N, Fe4N, Co4N, Ni4N, and Cu4N) have unique phase relationships, crystal structures, and electronic and magnetic properties. Here we present a systematic density functional theory (DFT) study on these transition metal nitrides, assessing

  11. Multi-Scale Modeling for Predicting the Stiffness and Strength of Hollow-Structured Metal Foams with Structural Hierarchy

    Directory of Open Access Journals (Sweden)

    Yong Yi

    2018-03-01

    Full Text Available This work was inspired by previous experiments which managed to establish an optimal template-dealloying route to prepare ultralow density metal foams. In this study, we propose a new analytical–numerical model of hollow-structured metal foams with structural hierarchy to predict its stiffness and strength. The two-level model comprises a main backbone and a secondary nanoporous structure. The main backbone is composed of hollow sphere-packing architecture, while the secondary one is constructed of a bicontinuous nanoporous network proposed to describe the nanoscale interactions in the shell. Firstly, two nanoporous models with different geometries are generated by Voronoi tessellation, then the scaling laws of the mechanical properties are determined as a function of relative density by finite volume simulation. Furthermore, the scaling laws are applied to identify the uniaxial compression behavior of metal foams. It is shown that the thickness and relative density highly influence the Young’s modulus and yield strength, and vacancy defect determines the foams being self-supported. The present study provides not only new insights into the mechanical behaviors of both nanoporous metals and metal foams, but also a practical guide for their fabrication and application.

  12. WORKSHOP: Crystalline beams

    International Nuclear Information System (INIS)

    Anon.

    1989-01-01

    Following pioneer work by specialists at the Soviet Novosibirsk Laboratory some ten years ago, interest developed in the possibility of 'freezing' ion beams in storage rings by pushing cooling (to smooth out beam behaviour) to its limits, the final goal being to lock the ions into a neat crystal pattern. After advances by groups working on laser cooled ions in traps, and with several cooling rings now in operation, a workshop on crystalline ion beams was organized recently by the GSI (Darmstadt) Laboratory and held at Wertheim in Germany

  13. Laser Direct Metal Deposition of 2024 Al Alloy: Trace Geometry Prediction via Machine Learning.

    Science.gov (United States)

    Caiazzo, Fabrizia; Caggiano, Alessandra

    2018-03-19

    Laser direct metal deposition is an advanced additive manufacturing technology suitably applicable in maintenance, repair, and overhaul of high-cost products, allowing for minimal distortion of the workpiece, reduced heat affected zones, and superior surface quality. Special interest is growing for the repair and coating of 2024 aluminum alloy parts, extensively utilized for a wide range of applications in the automotive, military, and aerospace sectors due to its excellent plasticity, corrosion resistance, electric conductivity, and strength-to-weight ratio. A critical issue in the laser direct metal deposition process is related to the geometrical parameters of the cross-section of the deposited metal trace that should be controlled to meet the part specifications. In this research, a machine learning approach based on artificial neural networks is developed to find the correlation between the laser metal deposition process parameters and the output geometrical parameters of the deposited metal trace produced by laser direct metal deposition on 5-mm-thick 2024 aluminum alloy plates. The results show that the neural network-based machine learning paradigm is able to accurately estimate the appropriate process parameters required to obtain a specified geometry for the deposited metal trace.

  14. Laser Direct Metal Deposition of 2024 Al Alloy: Trace Geometry Prediction via Machine Learning

    Directory of Open Access Journals (Sweden)

    Fabrizia Caiazzo

    2018-03-01

    Full Text Available Laser direct metal deposition is an advanced additive manufacturing technology suitably applicable in maintenance, repair, and overhaul of high-cost products, allowing for minimal distortion of the workpiece, reduced heat affected zones, and superior surface quality. Special interest is growing for the repair and coating of 2024 aluminum alloy parts, extensively utilized for a wide range of applications in the automotive, military, and aerospace sectors due to its excellent plasticity, corrosion resistance, electric conductivity, and strength-to-weight ratio. A critical issue in the laser direct metal deposition process is related to the geometrical parameters of the cross-section of the deposited metal trace that should be controlled to meet the part specifications. In this research, a machine learning approach based on artificial neural networks is developed to find the correlation between the laser metal deposition process parameters and the output geometrical parameters of the deposited metal trace produced by laser direct metal deposition on 5-mm-thick 2024 aluminum alloy plates. The results show that the neural network-based machine learning paradigm is able to accurately estimate the appropriate process parameters required to obtain a specified geometry for the deposited metal trace.

  15. Metal-ceramic materials. Study and prediction of effective mechanical properties

    International Nuclear Information System (INIS)

    Karakulov, Valerii V.; Smolin, Igor Yu.

    2016-01-01

    Mechanical behavior of stochastic metal-ceramic composite materials was numerically simulated on mesoscopic scale level. Deformation of mesoscopic volumes of composites, whose structure consists of a metal matrix and randomly distributed ceramic inclusions, was numerically simulated. The results of the numerical simulation were used for evaluation of the effective elastic and strength properties of metal-ceramic materials with different parameters of the structure. The values of the effective mechanical properties of investigated materials were obtained, and the character of the dependence of the effective elastic and strength properties on the structure parameters of composites was determined.

  16. A new code for predicting the thermo-mechanical and irradiation behavior of metallic fuels in sodium fast reactors

    Energy Technology Data Exchange (ETDEWEB)

    Karahan, Aydin, E-mail: karahan@mit.ed [Center for Advanced Nuclear Energy Systems, Nuclear Science and Engineering Department, Massachusetts Institute of Technology (United States); Buongiorno, Jacopo [Center for Advanced Nuclear Energy Systems, Nuclear Science and Engineering Department, Massachusetts Institute of Technology (United States)

    2010-01-31

    An engineering code to predict the irradiation behavior of U-Zr and U-Pu-Zr metallic alloy fuel pins and UO{sub 2}-PuO{sub 2} mixed oxide fuel pins in sodium-cooled fast reactors was developed. The code was named Fuel Engineering and Structural analysis Tool (FEAST). FEAST has several modules working in coupled form with an explicit numerical algorithm. These modules describe fission gas release and fuel swelling, fuel chemistry and restructuring, temperature distribution, fuel-clad chemical interaction, and fuel and clad mechanical analysis including transient creep-fracture for the clad. Given the fuel pin geometry, composition and irradiation history, FEAST can analyze fuel and clad thermo-mechanical behavior at both steady-state and design-basis (non-disruptive) transient scenarios. FEAST was written in FORTRAN-90 and has a simple input file similar to that of the LWR fuel code FRAPCON. The metal-fuel version is called FEAST-METAL, and is described in this paper. The oxide-fuel version, FEAST-OXIDE is described in a companion paper. With respect to the old Argonne National Laboratory code LIFE-METAL and other same-generation codes, FEAST-METAL emphasizes more mechanistic, less empirical models, whenever available. Specifically, fission gas release and swelling are modeled with the GRSIS algorithm, which is based on detailed tracking of fission gas bubbles within the metal fuel. Migration of the fuel constituents is modeled by means of thermo-transport theory. Fuel-clad chemical interaction models based on precipitation kinetics were developed for steady-state operation and transients. Finally, a transient intergranular creep-fracture model for the clad, which tracks the nucleation and growth of the cavities at the grain boundaries, was developed for and implemented in the code. Reducing the empiricism in the constitutive models should make it more acceptable to extrapolate FEAST-METAL to new fuel compositions and higher burnup, as envisioned in advanced sodium

  17. A new code for predicting the thermo-mechanical and irradiation behavior of metallic fuels in sodium fast reactors

    International Nuclear Information System (INIS)

    Karahan, Aydin; Buongiorno, Jacopo

    2010-01-01

    An engineering code to predict the irradiation behavior of U-Zr and U-Pu-Zr metallic alloy fuel pins and UO 2 -PuO 2 mixed oxide fuel pins in sodium-cooled fast reactors was developed. The code was named Fuel Engineering and Structural analysis Tool (FEAST). FEAST has several modules working in coupled form with an explicit numerical algorithm. These modules describe fission gas release and fuel swelling, fuel chemistry and restructuring, temperature distribution, fuel-clad chemical interaction, and fuel and clad mechanical analysis including transient creep-fracture for the clad. Given the fuel pin geometry, composition and irradiation history, FEAST can analyze fuel and clad thermo-mechanical behavior at both steady-state and design-basis (non-disruptive) transient scenarios. FEAST was written in FORTRAN-90 and has a simple input file similar to that of the LWR fuel code FRAPCON. The metal-fuel version is called FEAST-METAL, and is described in this paper. The oxide-fuel version, FEAST-OXIDE is described in a companion paper. With respect to the old Argonne National Laboratory code LIFE-METAL and other same-generation codes, FEAST-METAL emphasizes more mechanistic, less empirical models, whenever available. Specifically, fission gas release and swelling are modeled with the GRSIS algorithm, which is based on detailed tracking of fission gas bubbles within the metal fuel. Migration of the fuel constituents is modeled by means of thermo-transport theory. Fuel-clad chemical interaction models based on precipitation kinetics were developed for steady-state operation and transients. Finally, a transient intergranular creep-fracture model for the clad, which tracks the nucleation and growth of the cavities at the grain boundaries, was developed for and implemented in the code. Reducing the empiricism in the constitutive models should make it more acceptable to extrapolate FEAST-METAL to new fuel compositions and higher burnup, as envisioned in advanced sodium reactors

  18. Crystalline beam ground state

    International Nuclear Information System (INIS)

    Wei, Jie; Li, Xiao-Ping; Sessler, A.M.

    1993-01-01

    In order to employ Molecular Dynamics method, commonly used in condensed matter physics, we have derived the equations of motion for a beam of charged particles in the rotating rest frame of the reference particle. We include in the formalism that the particles are confined by the guiding and focusing magnetic fields, and that they are confined in a conducting vacuum pipe while interacting with each other via a Coulomb force. Numerical simulations has been performed to obtain the equilibrium structure. The effects of the shearing force, centrifugal force, and azimuthal variation of the focusing strength are investigated. It is found that a constant gradient storage ring can not give a crystalline beam, but that an alternating-gradient (AG) structure can. In such a machine the ground state is, except for one-dimensional (1-D) crystals, time-dependent. The ground state is a zero entropy state, despite the time-dependent, periodic variation of the focusing force. The nature of the ground state, similar to that found by Rahman and Schiffer, depends upon the density and the relative focusing strengths in the transverse directions. At low density, the crystal is 1-D. As the density increases, it transforms into various kinds of 2-D and 3-D crystals. If the energy of the beam is higher than the transition energy of the machine, the crystalline structure can not be formed for lack of radial focusing

  19. Crystalline beam ground state

    International Nuclear Information System (INIS)

    Wei, J.; Li, X.P.

    1993-01-01

    In order to employ the Molecular Dynamics method, commonly used in condensed matter physics, the authors have derived the equations of motion for a beam of charged particles in the rotating rest frame of the reference particle. They include in the formalism that the particles are confined by the guiding and focusing magnetic fields, and that they are confined in a conducting vacuum pipe while interacting with each other via a Coulomb force. Numerical simulations has been performed to obtain the equilibrium structure. The effects of the shearing force, centrifugal force, and azimuthal variation of the focusing strength are investigated. It is found that a constant gradient storage ring can not give a crystalline beam, but that an alternating-gradient (AG) structure can. In such a machine the ground state is, except for one-dimensional (1-D) crystals, time-dependent. The ground state is a zero entropy state, despite the time-dependent, periodic variation of the focusing force. The nature of the ground state, similar to that found by Rahman and Schiffer, depends upon the density and the relative focusing strengths in the transverse directions. At low density, the crystal is 1-D. As the density increases, it transforms into various kinds of 2-D and 3-D crystals. If the energy of the beam is higher than the transition energy of the machine, the crystalline structure can not be formed for lack of radial focusing

  20. Predicting heavy metals' adsorption edges and adsorption isotherms on MnO2 with the parameters determined from Langmuir kinetics.

    Science.gov (United States)

    Hu, Qinghai; Xiao, Zhongjin; Xiong, Xinmei; Zhou, Gongming; Guan, Xiaohong

    2015-01-01

    Although surface complexation models have been widely used to describe the adsorption of heavy metals, few studies have verified the feasibility of modeling the adsorption kinetics, edge, and isotherm data with one pH-independent parameter. A close inspection of the derivation process of Langmuir isotherm revealed that the equilibrium constant derived from the Langmuir kinetic model, KS-kinetic, is theoretically equivalent to the adsorption constant in Langmuir isotherm, KS-Langmuir. The modified Langmuir kinetic model (MLK model) and modified Langmuir isotherm model (MLI model) incorporating pH factor were developed. The MLK model was employed to simulate the adsorption kinetics of Cu(II), Co(II), Cd(II), Zn(II) and Ni(II) on MnO2 at pH3.2 or 3.3 to get the values of KS-kinetic. The adsorption edges of heavy metals could be modeled with the modified metal partitioning model (MMP model), and the values of KS-Langmuir were obtained. The values of KS-kinetic and KS-Langmuir are very close to each other, validating that the constants obtained by these two methods are basically the same. The MMP model with KS-kinetic constants could predict the adsorption edges of heavy metals on MnO2 very well at different adsorbent/adsorbate concentrations. Moreover, the adsorption isotherms of heavy metals on MnO2 at various pH levels could be predicted reasonably well by the MLI model with the KS-kinetic constants. Copyright © 2014. Published by Elsevier B.V.

  1. Prediction of residual stress for dissimilar metals welding at nuclear power plants using fuzzy neural network models

    International Nuclear Information System (INIS)

    Na, Man Gyun; Kim, Jin Weon; Lim, Dong Hyuk

    2007-01-01

    A fuzzy neural network model is presented to predict residual stress for dissimilar metal welding under various welding conditions. The fuzzy neural network model, which consists of a fuzzy inference system and a neuronal training system, is optimized by a hybrid learning method that combines a genetic algorithm to optimize the membership function parameters and a least squares method to solve the consequent parameters. The data of finite element analysis are divided into four data groups, which are split according to two end-section constraints and two prediction paths. Four fuzzy neural network models were therefore applied to the numerical data obtained from the finite element analysis for the two end-section constraints and the two prediction paths. The fuzzy neural network models were trained with the aid of a data set prepared for training (training data), optimized by means of an optimization data set and verified by means of a test data set that was different (independent) from the training data and the optimization data. The accuracy of fuzzy neural network models is known to be sufficiently accurate for use in an integrity evaluation by predicting the residual stress of dissimilar metal welding zones

  2. Effect doses for protection of human health predicted from physicochemical properties of metals/metalloids.

    Science.gov (United States)

    Wang, Ying; Wu, Fengchang; Liu, Yuedan; Mu, Yunsong; Giesy, John P; Meng, Wei; Hu, Qing; Liu, Jing; Dang, Zhi

    2018-01-01

    Effect doses (EDs) of metals/metalloids, usually obtained from toxicological experiments are required for developing environmental quality criteria/standards for use in assessment of hazard or risks. However, because in vivo tests are time-consuming, costly and sometimes impossible to conduct, among more than 60 metals/metalloids, there are sufficient data for development of EDs for only approximately 25 metals/metalloids. Hence, it was deemed a challenge to derive EDs for additional metals by use of alternative methods. This study found significant relationships between EDs and physicochemical parameters for twenty-five metals/metalloids. Elements were divided into three classes and then three individual empirical models were developed based on the most relevant parameters for each class. These parameters included log-βn, ΔE 0 and X m 2 r, respectively (R 2  = 0.988, 0.839, 0.871, P metalloids. Here, these alternative models for deriving thresholds of toxicity that could be used to perform preliminarily, screen-level health assessments for metals are presented. Copyright © 2017. Published by Elsevier Ltd.

  3. Development and Validation of a Biodynamic Model for Mechanistically Predicting Metal Accumulation in Fish-Parasite Systems.

    Directory of Open Access Journals (Sweden)

    T T Yen Le

    Full Text Available Because of different reported effects of parasitism on the accumulation of metals in fish, it is important to consider parasites while interpreting bioaccumulation data from biomonitoring programmes. Accordingly, the first step is to take parasitism into consideration when simulating metal bioaccumulation in the fish host under laboratory conditions. In the present study, the accumulation of metals in fish-parasite systems was simulated by a one-compartment toxicokinetic model and compared to uninfected conspecifics. As such, metal accumulation in fish was assumed to result from a balance of different uptake and loss processes depending on the infection status. The uptake by parasites was considered an efflux from the fish host, similar to elimination. Physiological rate constants for the uninfected fish were parameterised based on the covalent index and the species weight while the parameterisation for the infected fish was carried out based on the reported effects of parasites on the uptake kinetics of the fish host. The model was then validated for the system of the chub Squalius cephalus and the acanthocephalan Pomphorhynchus tereticollis following 36-day exposure to waterborne Pb. The dissolved concentration of Pb in the exposure tank water fluctuated during the exposure, ranging from 40 to 120 μg/L. Generally, the present study shows that the one-compartment model can be an effective method for simulating the accumulation of metals in fish, taking into account effects of parasitism. In particular, the predicted concentrations of Cu, Fe, Zn, and Pb in the uninfected chub as well as in the infected chub and the acanthocephalans were within one order of magnitude of the measurements. The variation in the absorption efficiency and the elimination rate constant of the uninfected chub resulted in variations of about one order of magnitude in the predicted concentrations of Pb. Inclusion of further assumptions for simulating metal accumulation

  4. Liquid crystalline order in polymers

    CERN Document Server

    Blumstein, Alexandre

    1978-01-01

    Liquid Crystalline Order in Polymers examines the topic of liquid crystalline order in systems containing rigid synthetic macromolecular chains. Each chapter of the book provides a review of one important area of the field. Chapter 1 discusses scattering in polymer systems with liquid crystalline order. It also introduces the field of liquid crystals. Chapter 2 treats the origin of liquid crystalline order in macromolecules by describing the in-depth study of conformation of such macromolecules in their unassociated state. The chapters that follow describe successively the liquid crystalli

  5. Labile rhizosphere soil solution fraction for prediction of bioavailability of heavy metals and rare earth elements to plants.

    Science.gov (United States)

    Shan, Xiao-Quan; Wang, Zhongwen; Wang, Weisheng; Zhang, Shuzhen; Wen, Bei

    2003-02-01

    A labile rhizosphere soil solution fraction has been recommended to predict the bioavailability of heavy metals and rare earth elements to plants. This method used moist rhizosphere soil in combination with a mixture of 0.01 mol L(-1) of low-molecular-weight organic acids (LMWOAs) as extractant. The extracted soil solutions were fractionated into two colloidal fractions of soil solution fraction, F(lrss). For the soil solutions extracted with a mixture of LMWOAs the concentrations of heavy metals and rare earth elements in F(2) and F(3) were quite similar. However, the mean concentrations of Cr, Ni, Zn, Cu, Pb, Cd, La, Ce, Pr, and Nd in F(lrss) accounted for 79.9%, 91.3%, 90.8%, 60.1%, 77.5%, 75.3%, 81.2%, 77.2%, 80.3%, and 79.5%, respectively, of their concentrations in F(2). In contrast, there were no differences in the extractable metal concentrations between the three fractions while the first step of the method recommended by the European Community of Reference (BCR), where 0.1 mol L(-1) acetic acid was used as an extractant. The single correlation analysis was made between metal concentrations in the different fractions of soil solutions and their concentrations in wheat. If the first step of BCR method was used there was no good correlation between heavy metals in soil pools and that in wheat shoots and roots. When LMWAOs were used a good correlation was obtained between the concentrations of heavy metals in soil pools and that in wheat roots, which followed a general order of r(1 kD, LMWOAs) >r(0.2 microm, LMWOAs) approximately r(0.45 microm, LMWOAs). In the case of rare earth elements the good correlation was obtained for both the wheat roots and shoots. Generally, the correlation coefficients obtained by LMWAOs were better than that obtained by the first step of BCR method. Therefore, LMWAOs and F(lrss) were strongly recommended to predict the bioavailability of metals in soil pools to plants.

  6. Crystalline lens radioprotectors

    International Nuclear Information System (INIS)

    Belkacemi, Y.; Pasquier, D.; Castelain, B.; Lartigau, E.; Warnet, J.M.

    2003-01-01

    During more than a half of century, numerous compounds have been tested in different models against radiation-induced cataract. In this report, we will review the radioprotectors that have been already tested for non-human crystalline lens protection. We will focus on the most important published studies in this topic and the mechanisms of cyto-protection reported in. vitro and in. vivo from animals. The most frequent mechanisms incriminated in the cyto-protective effect are: free radical scavenging, limitation of lipid peroxidation, modulation of cycle progression increase of intracellular reduced glutathione pool, reduction of DNA strand breaks and limitation of apoptotic cell death. Arnifostine (or Ethyol) and anethole dithiolethione (or Sulfarlem), already used clinically as chemo- and radio-protectants, could be further test?r for ocular radioprotection particularly for radiation-induced cataract. (author)

  7. Estimating and Predicting Metal Concentration Using Online Turbidity Values and Water Quality Models in Two Rivers of the Taihu Basin, Eastern China.

    Science.gov (United States)

    Yao, Hong; Zhuang, Wei; Qian, Yu; Xia, Bisheng; Yang, Yang; Qian, Xin

    2016-01-01

    Turbidity (T) has been widely used to detect the occurrence of pollutants in surface water. Using data collected from January 2013 to June 2014 at eleven sites along two rivers feeding the Taihu Basin, China, the relationship between the concentration of five metals (aluminum (Al), titanium (Ti), nickel (Ni), vanadium (V), lead (Pb)) and turbidity was investigated. Metal concentration was determined using inductively coupled plasma mass spectrometry (ICP-MS). The linear regression of metal concentration and turbidity provided a good fit, with R(2) = 0.86-0.93 for 72 data sets collected in the industrial river and R(2) = 0.60-0.85 for 60 data sets collected in the cleaner river. All the regression presented good linear relationship, leading to the conclusion that the occurrence of the five metals are directly related to suspended solids, and these metal concentration could be approximated using these regression equations. Thus, the linear regression equations were applied to estimate the metal concentration using online turbidity data from January 1 to June 30 in 2014. In the prediction, the WASP 7.5.2 (Water Quality Analysis Simulation Program) model was introduced to interpret the transport and fates of total suspended solids; in addition, metal concentration downstream of the two rivers was predicted. All the relative errors between the estimated and measured metal concentration were within 30%, and those between the predicted and measured values were within 40%. The estimation and prediction process of metals' concentration indicated that exploring the relationship between metals and turbidity values might be one effective technique for efficient estimation and prediction of metal concentration to facilitate better long-term monitoring with high temporal and spatial density.

  8. Groundwater in crystalline bedrock

    International Nuclear Information System (INIS)

    Palmqvist, K.

    1990-06-01

    The aim of this project was to make detailed descriptions of the geological conditions and the different kinds of leakage in some tunnels in Sweden, to be able to describe the presence of ground water in crystalline bedrock. The studies were carried out in TBM tunnels as well as in conventionally drilled and blasted tunnels. Thanks to this, it has been possible to compare the pattern and appearance of ground water leakage in TBM tunnels and in blasted tunnels. On the basis of some experiments in a TBM tunnel, it has been confirmed that a detailed mapping of leakage gives a good picture of the flow paths and their aquiferous qualities in the bedrock. The same picture is found to apply even in cautious blasted tunnels. It is shown that the ground water flow paths in crystalline bedrock are usually restricted to small channels along only small parts of the fractures. This is also true for fracture zones. It has also been found that the number of flow paths generally increases with the degree of tectonisation, up to a given point. With further tectonisation the bedrock is more or less crushed which, along with mineral alteration, leaves only a little space left for the formation of water channels. The largest individual flow paths are usually found in fracture zones. The total amount of ground water leakage per m tunnel is also greater in fracture zones than in the bedrock between the fracture zones. In mapping visible leakage, five classes have been distinguished according to size. Where possible, the individual leak inflow has been measured during the mapping process. The quantification of the leakage classes made in different tunnels are compared, and some quantification standards suggested. A comparison of leakage in different rock types, tectonic zones, fractures etc is also presented. (author)

  9. Predicting the onset of cracks in bulk metal forming by ductile damage criteria

    DEFF Research Database (Denmark)

    Christiansen, Peter; Nielsen, Chris Valentin; Martins, Paulo A.F.

    2017-01-01

    Three different ductile damage criteria, Ayada, normalized Cockcroft and Latham and a new shear stress based criterion taking into account hydrostatic tension, are utilized for predicting the onset of cracks in various deformation processes. It is found that the Ayada criterion predicts well...... the onset of cracks when they originate from hydrostatic tension. The shear based criterion predicts cracks triggered by shear and the normalized Cockcroft and Latham criterion indicates the overall area of onset of cracks caused by either hydrostatic or shear stresses. However the prediction...... is not as accurate as the Ayada criterion for cracks caused by hydrostatic tension....

  10. Predicting the stability constants of metal-ion complexes from first principles

    Czech Academy of Sciences Publication Activity Database

    Gutten, Ondrej; Rulíšek, Lubomír

    2013-01-01

    Roč. 52, č. 18 (2013), s. 10347-10355 ISSN 0020-1669 Institutional support: RVO:61388963 Keywords : stability constants * solvation energy * metal-ion complexation * theoretical calculations * DFT methods Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.794, year: 2013

  11. Hot metal temperature prediction by neural networks in the blast furnace

    International Nuclear Information System (INIS)

    Cantera, C.; Jimenez, J.; Varela, I.; Formoso, A.

    2002-01-01

    Based on a simplified model, the underlying temperature criteria is proposed as a method to study the temperature trends in a blast furnace. As an application, a neural network able to forecast hot metal temperatures from 2 to 16 h in advance (with decreasing precision) has been built. This neural network has been designed to work at real time in a production plant. (Author)

  12. Model predictions of metal speciation in freshwaters compared to measurements by in situ techniques.

    NARCIS (Netherlands)

    Unsworth, Emily R; Warnken, Kent W; Zhang, Hao; Davison, William; Black, Frank; Buffle, Jacques; Cao, Jun; Cleven, Rob; Galceran, Josep; Gunkel, Peggy; Kalis, Erwin; Kistler, David; Leeuwen, Herman P van; Martin, Michel; Noël, Stéphane; Nur, Yusuf; Odzak, Niksa; Puy, Jaume; Riemsdijk, Willem van; Sigg, Laura; Temminghoff, Erwin; Tercier-Waeber, Mary-Lou; Toepperwien, Stefanie; Town, Raewyn M; Weng, Liping; Xue, Hanbin

    2006-01-01

    Measurements of trace metal species in situ in a softwater river, a hardwater lake, and a hardwater stream were compared to the equilibrium distribution of species calculated using two models, WHAM 6, incorporating humic ion binding model VI and visual MINTEQ incorporating NICA-Donnan. Diffusive

  13. Magnetic Properties of Nanometer-sized Crystalline and Amorphous Particles

    DEFF Research Database (Denmark)

    Mørup, Steen; Bødker, Franz; Hansen, Mikkel Fougt

    1997-01-01

    Amorphous transition metal-metalloid alloy particles can be prepared by chemical preparation techniques. We discuss the preparation of transition metal-boron and iron-carbon particles and their magnetic properties. Nanometer-sized particles of both crystalline and amorphous magnetic materials...... are superparamagnetic at finite temperatures. The temperature dependence of the superparamagnetic relaxation time and the influence of inter-particle interactions is discussed. Finally, some examples of studies of surface magnetization of alpha-Fe particles are presented....

  14. Increasing the Robustness of the Sheet Metal Forming Simulation by the Prediction of the Forming Limit Band

    Science.gov (United States)

    Banabic, D.; Vos, M.; Paraianu, L.; Jurco, P.

    2007-05-01

    The experimental research on the formability of metal sheets has shown that there is a significant dispersion of the limit strains in an area delimited by two curves: a lower curve (LFLC) and an upper one (UFLC). The region between the two curves defines the so-called Forming Limit Band (FLB). So far, this forming band has only been determined experimentally. In this paper the authors suggested a method to predict the Forming Limit Band. The proposed method is illustrated on the AA6111-T43 aluminium alloy.

  15. Increasing the Robustness of the Sheet Metal Forming Simulation by the Prediction of the Forming Limit Band

    International Nuclear Information System (INIS)

    Banabic, D.; Paraianu, L.; Vos, M.; Jurco, P.

    2007-01-01

    The experimental research on the formability of metal sheets has shown that there is a significant dispersion of the limit strains in an area delimited by two curves: a lower curve (LFLC) and an upper one (UFLC). The region between the two curves defines the so-called Forming Limit Band (FLB). So far, this forming band has only been determined experimentally. In this paper the authors suggested a method to predict the Forming Limit Band. The proposed method is illustrated on the AA6111-T43 aluminium alloy

  16. Wafer-scale laser lithography. I. Pyrolytic deposition of metal microstructures

    International Nuclear Information System (INIS)

    Herman, I.P.; Hyde, R.A.; McWilliams, B.M.; Weisberg, A.H.; Wood, L.L.

    1982-01-01

    Mechanisms for laser-driven pyrolytic deposition of micron-scale metal structures on crystalline silicon have been studied. Models have been developed to predict temporal and spatial propeties of laser-induced pyrolytic deposition processes. An argon ion laser-based apparatus has been used to deposit metal by pyrolytic decomposition of metal alkyl and carbonyl compounds, in order to evaluate the models. These results of these studies are discussed, along with their implications for the high-speed creation of micron-scale metal structures in ultra-large scale integrated circuit systems. 4 figures

  17. Optimal descriptor as a translator of eclectic data into prediction of cytotoxicity for metal oxide nanoparticles under different conditions.

    Science.gov (United States)

    Toropova, Alla P; Toropov, Andrey A; Rallo, Robert; Leszczynska, Danuta; Leszczynski, Jerzy

    2015-02-01

    The Monte Carlo technique has been used to build up quantitative structure-activity relationships (QSARs) for prediction of dark cytotoxicity and photo-induced cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli (minus logarithm of lethal concentration for 50% bacteria pLC50, LC50 in mol/L). The representation of nanoparticles include (i) in the case of the dark cytotoxicity a simplified molecular input-line entry system (SMILES), and (ii) in the case of photo-induced cytotoxicity a SMILES plus symbol '^'. The predictability of the approach is checked up with six random distributions of available data into the visible training and calibration sets, and invisible validation set. The statistical characteristics of these models are correlation coefficient 0.90-0.94 (training set) and 0.73-0.98 (validation set). Copyright © 2014 Elsevier Inc. All rights reserved.

  18. The possibility of prediction of the lifetime of metallic nuclear fuel elements in a radiation field of thermal nuclear reactors

    International Nuclear Information System (INIS)

    Livne, Z.; Ramon, P.

    1979-01-01

    An attempt is made to clarify the possible causes of failure of irradiated nuclear fuel cartridges, in order to determine the parameters which govern the lifetime of the fuel and a way to predict it. Measurements of mechanical properties of irradiated uranium metal and cladding, can serve as a basis for failure prediction. Testing irradiated fuel elements by bending till fracture enables to evaluate the integral character of the fuel element, along the cross-section, taking into account the difference in brittleness of several zones. It is likely that the bending test, which indicates the behaviour of a stress-strain function, is a faster and more reliable way to determine the mechanical properties of irradiated nuclear fuel. Since the stresses applied to the cladding during irradiation are locally hydrostatic, its postirradiation blow-up provide information on strength and elasticity variations of the irradiated cladding material. (B.G.)

  19. Hot metal temperature prediction and simulation by fuzzy logic in a blast furnace

    International Nuclear Information System (INIS)

    Romero, M. A.; Jimenez, J.; Mochon, J.; Formoso, A.; Bueno, F.; Menendez, J. L.

    2000-01-01

    This work describes the development and further validation of a model devoted to blast furnace hot metal temperature forecast, based on Fuzzy logic principles. The model employs as input variables, the control variables of an actual blast furnace: Blast volume, moisture, coal injection, oxygen addition, etc. and it yields as a result the hot metal temperature with a forecast horizon of forty minutes. As far as the variables used to develop the model have been obtained from data supplied by an actual blast furnaces sensors, it is necessary to properly analyse and handle such data. Especial attention was paid to data temporal correlation, fitting by interpolation the different sampling rates. In the training stage of the model the ANFIS (Adaptive Neuro-Fuzzy Inference System) and the Subtractive Clustering algorithms have been used. (Author) 9 refs

  20. Stress analysis and deformation prediction of sheet metal workpieces based on finite element simulation

    OpenAIRE

    Ren Penghao; Wang Aimin; Wang Xiaolong; Zhang Yanlin

    2017-01-01

    After aluminum alloy sheet metal parts machining, the residual stress release will cause a large deformation. To solve this problem, this paper takes a aluminum alloy sheet aerospace workpiece as an example, establishes the theoretical model of elastic deformation and the finite element model, and places quantitative initial stress in each element of machining area, analyses stress release simulation and deformation. Through different initial stress release simulative analysis of deformation ...

  1. Are persistent organic pollutants and metals in eel muscle predictive for the ecological water quality?

    International Nuclear Information System (INIS)

    Van Ael, Evy; Belpaire, Claude; Breine, Jan; Geeraerts, Caroline; Van Thuyne, Gerlinde; Eulaers, Igor; Blust, Ronny; Bervoets, Lieven

    2014-01-01

    Relationships between the presence of PCBs, OCPs and metals in aquatic ecosystems and the ecological water quality were investigated by combining datasets of long-term monitoring of chemicals in European eel (Anguilla anguilla, N = 1156) in Flanders (Belgium) and the Ecological Quality Ratio (EQR), based on the assessment of fish assemblages at 185 locations. For most pollutants, EQR scores were lower when pollutant levels were higher. Threshold concentrations for a good quality could be formulated for PCB's, most metals and OCPs. Mixed models suggested that the ecological water quality was significantly correlated with the presence of PCBs. However, the low R 2 indicates that other environmental pressures may significantly influence the biotic integrity of fish communities. Empirical data and their analyses are essential to enable defining threshold values of bioaccumulated levels to allow better protection of the aquatic environment and its biota through associated food webs as demanded by the Water Framework Directive. -- Highlights: • Relation between ecological water quality and pollution load in eel was studied. • Ecological Quality Ratio was lower when concentrations in eel were higher. • Threshold levels for a good quality status were formulated. • EQS possibly too stringent for Hg and too high for Cd and Pb compared to our results. • Mixed models suggest a significant influence of PCBs on ecological water quality. -- The ecological water quality, as reflected in the biotic integrity of fish communities, is lower when concentrations of PCBs, OCPs and metals in locally sampled eels are higher

  2. A CFD-Model for prediction of unintended porosities in metal matrix composites

    DEFF Research Database (Denmark)

    Li, Shizhao; Spangenberg, Jon; Hattel, Jesper Henri

    2013-01-01

    This paper presents a numerical method that simulates the flow through the porous corridors of the preform, which in theory enables the prediction of unintended porosities at the end of the process....

  3. The Prediction of Metal Slopping in LD Converter on Base an Acoustic Signal

    Directory of Open Access Journals (Sweden)

    Kostúr, K.

    2006-01-01

    Full Text Available The negative influences of slopping in a BOF are pollution to the environment. They give lower yield and cause equipment damage. The prediction of these phenomena is based on information processing from the measuring microphone. The change of frequency in certain range is done by a signal for the prediction of slopping. In this paper two methods for prediction of slopping are described. The first method is based on measuring and processing of sound emitted from the vessel during the blow. The second method utilizes Fourier’s transformation for processing of acoustic signal from sonic meter. The success rate of prediction has been evaluated by help of five criterions. It is possible to forecast the slopping on selected frequency (band. It is the essence of the second method, because this method has high success (criterion K1. Note, that criterion K5 defines acknowledgment of duration slopping. This criterion has the highest value.

  4. Prediction of material damage in orthotropic metals for virtual structural testing

    OpenAIRE

    Ravindran, S.

    2010-01-01

    Models based on the Continuum Damage Mechanics principle are increasingly used for predicting the initiation and growth of damage in materials. The growing reliance on 3-D finite element (FE) virtual structural testing demands implementation and validation of robust material models that can predict the material behaviour accurately. The use of these models within numerical analyses requires suitable material data. EU aerospace companies along with Cranfield University and other similar resear...

  5. Methods of making metal oxide nanostructures and methods of controlling morphology of same

    Science.gov (United States)

    Wong, Stanislaus S; Hongjun, Zhou

    2012-11-27

    The present invention includes a method of producing a crystalline metal oxide nanostructure. The method comprises providing a metal salt solution and providing a basic solution; placing a porous membrane between the metal salt solution and the basic solution, wherein metal cations of the metal salt solution and hydroxide ions of the basic solution react, thereby producing a crystalline metal oxide nanostructure.

  6. Predicting criteria continuous concentrations of 34 metals or metalloids by use of quantitative ion character-activity relationships–species sensitivity distributions (QICAR–SSD) model

    International Nuclear Information System (INIS)

    Mu, Yunsong; Wu, Fengchang; Chen, Cheng; Liu, Yuedan; Zhao, Xiaoli; Haiqing Liao; Giesy, John P.

    2014-01-01

    Criteria continuous concentrations (CCCs) are useful for describing chronic exposure to pollutants and setting water quality standards to protect aquatic life. However, because of financial, practical, or ethical restrictions on toxicity testing, few data are available to derive CCCs. In this study, CCCs for 34 metals or metalloids were derived using quantitative ion character-activity relationships–species sensitivity distributions (QICAR–SSD) and the final acute-chronic ratio (FACR) method. The results showed that chronic toxic potencies were correlated with several physico-chemical properties among eight species chosen, where the softness index was the most predictive characteristic. Predicted CCCs for most of the metals, except for Lead and Iron, were within a range of 10-fold of values recommended by the U.S. EPA. The QICAR–SSD model was superior to the FACR method for prediction of data-poor metals. This would have significance for predicting toxic potencies and criteria thresholds of more metals or metalloids. - Highlights: • We investigate relationships between σp and log-NOEC in eight species. • The QICAR–SSD model, FACR, and CMC/CCC were used to predict CCCs. • They are as a supplement to screening for toxicities, criteria and standards. - CCCs for 34 metals/metalloids were predicted by use of QICAR–SSD model and FACR method

  7. Neutron transmission through crystalline Fe

    International Nuclear Information System (INIS)

    Adib, M.; Habib, N.; Kilany, M.; El-Mesiry, M.S.

    2004-01-01

    The neutron transmission through crystalline Fe has been calculated for neutron energies in the range 10 4 < E<10 eV using an additive formula. The formula permits calculation of the nuclear capture, thermal diffuse and Bragg scattering cross-section as a function of temperature and crystalline form. The obtained agreement between the calculated values and available experimental ones justifies the applicability of the used formula. A feasibility study on using poly-crystalline Fe as a cold neutron filter and a large Fe single crystal as a thermal one is given

  8. Influence of adsorption thermodynamics on guest diffusivities in nanoporous crystalline materials

    NARCIS (Netherlands)

    Krishna, R.; van Baten, J.M.

    2013-01-01

    Published experimental data, underpinned by molecular simulations, are used to highlight the strong influence of adsorption thermodynamics on diffusivities of guest molecules inside ordered nanoporous crystalline materials such as zeolites, metal-organic frameworks (MOFs), and zeolitic imidazolate

  9. Troubles in the systematic prediction of transition metal thermochemistry with contemporary out-of-the-box methods

    KAUST Repository

    Minenkov, Yury

    2016-03-22

    The recently developed DLPNO-CCSD(T) method and 7 popular DFT functionals (B3LYP, M06, M06L, PBE, PBE0, TPSS and TPSSh) with and without an empirical dispersion term have been tested to reproduce 111 gas phase reaction enthalpies involving 11 different transition metals. Our calculations, corrected for both relativistic effects and basis set incompleteness, indicate that most of the methods applied with default settings perform with acceptable accuracy on average. Nevertheless, our calculations also evidenced unexpected and non systematic large deviations for specific cases. For group 12 metals (Zn, Cd, Hg) most of the methods provided mean unsigned errors (MUE) less than 5.0 kcal/mol, with DLPNO-CCSD(T) and PBE methods performing excellently (MUE lower 2.0 kcal/mol). Problems started with group 4 metals (Ti and Zr). Best performer for Zr complexes with a MUE of 1.8 kcal/mol, PBE0-D3, provides a MUE larger than 8 kcal/mol for Ti. DLPNO-CCSD(T) provides a reasonable MUE of 3.3 kcal/mol for Ti reactions, but gives MUE a larger than 14.4 kcal/mol for Zr complexes, with all the larger deviations for reactions involving ZrF4. Large and non-systematic errors have been obtained for group 6 metals (Mo and W), for 8 reactions containing Fe, Cu, Nb and Re complexes. Finally, for the whole set of 111 reactions, the DLPNO-CCSD(T), B3LYP-D3 and PBE0-D3 methods turned out to be the best performers, both providing MUE below 5.0 kcal/mol. Since DFT results cannot be systematically improved and large non-systematic deviations of 20-30 kcal/mol were obtained even for best performers, our results indicates that current DFT methods are still unable to provide robust predictions in transition metal thermochemistry, at least for the functionals explored in this work. The same conclusion holds for both DLPNO-CCSD(T) and canonical CCSD(T) methods when used entirely as out-of-the-box. However if careful investigation core correlation is performed, relativistic effects are properly included

  10. GRSIS program to predict fission gas release and swelling behavior of metallic fast reactor fuel

    International Nuclear Information System (INIS)

    Lee, Chan Bock; Lee, Byung Ho; Nam, Cheol; Sohn, Dong Seong

    1999-03-01

    A mechanistic model of fission gas release and swelling for the U-(Pu)-Zr metallic fuel in the fast reactor, GRSIS (Gas Release and Swelling in ISotropic fuel matrix) was developed. Fission gas bubbles are assumed to nucleate isotropically from the gas atoms in the metallic fuel matrix since they can nucleate at both the grain boundaries and the phase boundaries which are randomly distributed inside the grain. Bubbles can grow to larger size by gas diffusion and coalition with other bubbles so that they are classified as three classes depending upon their sizes. When bubble swelling reaches the threshold value, bubbles become interconnected each other to make the open channel to the external free space, that is, the open bubbles and then fission gases inside the interconnected open bubbles are released instantaneously. During the irradiation, fission gases are released through the open bubbles. GRSIS model can take into account the fuel gap closure by fuel bubble swelling. When the fuel gap is closed by fuel swelling, the contact pressure between fuel and cladding in relation to the bubble swelling and temperature is calculated. GRSIS model was validated by comparison with the irradiation test results of U-(Pu)-Zr fuels in ANL as well as the parametric studies of the key variable in the model. (author). 13 refs., 1 tab., 22 figs

  11. GRSIS program to predict fission gas release and swelling behavior of metallic fast reactor fuel

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Chan Bock; Lee, Byung Ho; Nam, Cheol; Sohn, Dong Seong

    1999-03-01

    A mechanistic model of fission gas release and swelling for the U-(Pu)-Zr metallic fuel in the fast reactor, GRSIS (Gas Release and Swelling in ISotropic fuel matrix) was developed. Fission gas bubbles are assumed to nucleate isotropically from the gas atoms in the metallic fuel matrix since they can nucleate at both the grain boundaries and the phase boundaries which are randomly distributed inside the grain. Bubbles can grow to larger size by gas diffusion and coalition with other bubbles so that they are classified as three classes depending upon their sizes. When bubble swelling reaches the threshold value, bubbles become interconnected each other to make the open channel to the external free space, that is, the open bubbles and then fission gases inside the interconnected open bubbles are released instantaneously. During the irradiation, fission gases are released through the open bubbles. GRSIS model can take into account the fuel gap closure by fuel bubble swelling. When the fuel gap is closed by fuel swelling, the contact pressure between fuel and cladding in relation to the bubble swelling and temperature is calculated. GRSIS model was validated by comparison with the irradiation test results of U-(Pu)-Zr fuels in ANL as well as the parametric studies of the key variable in the model. (author). 13 refs., 1 tab., 22 figs.

  12. Observing the metal-poor solar neighbourhood: a comparison of galactic chemical evolution predictions*†

    Science.gov (United States)

    Mishenina, T.; Pignatari, M.; Côté, B.; Thielemann, F.-K.; Soubiran, C.; Basak, N.; Gorbaneva, T.; Korotin, S. A.; Kovtyukh, V. V.; Wehmeyer, B.; Bisterzo, S.; Travaglio, C.; Gibson, B. K.; Jordan, C.; Paul, A.; Ritter, C.; Herwig, F.; NuGrid Collaboration

    2017-08-01

    Atmospheric parameters and chemical compositions for 10 stars with metallicities in the region of -2.2 LTE) and non-LTE (NLTE) approaches. In particular, differences by assuming LTE or NLTE are about 0.10 dex; depending on [Fe/H], Teff, gravity and element lines used in the analysis. We find that the O abundance has the largest error, ranging from 0.10 and 0.2 dex. The best measured elements are Cr, Fe, and Mn; with errors between 0.03 and 0.11 dex. The stars in our sample were included in previous different observational work. We provide a consistent data analysis. The data dispersion introduced in the literature by different techniques and assumptions used by the different authors is within the observational errors, excepting for HD103095. We compare these results with stellar observations from different data sets and a number of theoretical galactic chemical evolution (GCE) simulations. We find a large scatter in the GCE results, used to study the origin of the elements. Within this scatter as found in previous GCE simulations, we cannot reproduce the evolution of the elemental ratios [Sc/Fe], [Ti/Fe], and [V/Fe] at different metallicities. The stellar yields from core-collapse supernovae are likely primarily responsible for this discrepancy. Possible solutions and open problems are discussed.

  13. Analytical prediction model for non-symmetric fatigue crack growth in Fibre Metal Laminates

    NARCIS (Netherlands)

    Wang, W.; Rans, C.D.; Benedictus, R.

    2017-01-01

    This paper proposes an analytical model for predicting the non-symmetric crack growth and accompanying delamination growth in FMLs. The general approach of this model applies Linear Elastic Fracture Mechanics, the principle of superposition, and displacement compatibility based on the

  14. Prediction of metal wastage produced by sodium-water reaction jets

    International Nuclear Information System (INIS)

    Payne, J.F.B.

    1979-01-01

    When a leak occurs in a sodium heated boiler, a sodium-water reaction jet is formed which causes further damage to the boiler, ie wastage. A correlation is developed which predicts wastage of ferritic steel boiler tubes for the range of leak sizes, sodium temperatures and leak to target spacing for which data available. (author)

  15. Validation of Transfer Functions Predicting Cd and Pb Free Metal Ion Activity in Soil Solution as a Function of Soil Characteristics and Reactive Metal Content

    NARCIS (Netherlands)

    Pampura, T.; Groenenberg, J.E.; Lofts, S.; Priputina, I.

    2007-01-01

    According to recent insight, the toxicity of metals in soils is better related to the free metal ion (FMI) activity in the soil solution than to the total metal concentration in soil. However, the determination of FMI activities in soil solution is a difficult and time-consuming task. An alternative

  16. Theoretical prediction of Grüneisen parameter for SiO_2.TiO_2 bulk metallic glasses

    International Nuclear Information System (INIS)

    Singh, Chandra K.; Pandey, Brijesh K.; Pandey, Anjani K.

    2016-01-01

    The Grüneisen parameter (γ) is very important to decide the limitations for the prediction of thermoelastic properties of bulk metallic glasses. It can be defined in terms of microscopic and macroscopic parameters of the material in which former is based on vibrational frequencies of atoms in the material while later is closely related to its thermodynamic properties. Different formulation and equation of states are used by the pioneer researchers of this field to predict the true sense of Gruneisen parameter for BMG but for SiO_2.TiO_2 very few and insufficient information is available till now. In the present work we have tested the validity of two different isothermal EOS viz. Poirrior-Tarantola EOS and Usual-Tait EOS to predict the true value of Gruneisen parameter for SiO_2.TiO_2 as a function of compression. Using different thermodynamic limitations related to the material constraints and analyzing obtained result it is concluded that the Poirrior-Tarantola EOS gives better numeric values of Grüneisen parameter (γ) for SiO_2.TiO_2 BMG.

  17. Testing and Prediction of Limits of Lubrication in Sheet Metal Forming

    DEFF Research Database (Denmark)

    Ceron, Ermanno; Bay, Niels

    2012-01-01

    Increasing focus on environmental issues in industrial production has urged a number of sheet metal forming companies to look for new tribo-systems, here meaning the combination of tool_material/workpiece_material/lubricant, in order to substitute hazardous lubricants such as chlorinated paraffin...... laboratory and production tests as well as numerical analyses in order to evaluate and compare performance of the new tribo-systems. A part is selected from industrial production and analyzed by this methodology in order to substitute the existing tribo-system with a new one....... oils. Testing of new tribo-systems under production conditions is, however, very costly. For preliminary testing it is more feasible to introduce laboratory tests. In this paper a new methodology for testing new tribo-systems is presented. The methodology describes a series of investigations combining...

  18. Stress analysis and deformation prediction of sheet metal workpieces based on finite element simulation

    Directory of Open Access Journals (Sweden)

    Ren Penghao

    2017-01-01

    Full Text Available After aluminum alloy sheet metal parts machining, the residual stress release will cause a large deformation. To solve this problem, this paper takes a aluminum alloy sheet aerospace workpiece as an example, establishes the theoretical model of elastic deformation and the finite element model, and places quantitative initial stress in each element of machining area, analyses stress release simulation and deformation. Through different initial stress release simulative analysis of deformation of the workpiece, a linear relationship between initial stress and deformation is found; Through simulative analysis of coupling direction-stress release, the superposing relationship between the deformation caused by coupling direction-stress and the deformation caused by single direction stress is found. The research results provide important theoretical support for the stress threshold setting and deformation controlling of the workpieces in the production practice.

  19. 3D transient model to predict temperature and ablated areas during laser processing of metallic surfaces

    Directory of Open Access Journals (Sweden)

    Babak. B. Naghshine

    2017-02-01

    Full Text Available Laser processing is one of the most popular small-scale patterning methods and has many applications in semiconductor device fabrication and biomedical engineering. Numerical modelling of this process can be used for better understanding of the process, optimization, and predicting the quality of the final product. An accurate 3D model is presented here for short laser pulses that can predict the ablation depth and temperature distribution on any section of the material in a minimal amount of time. In this transient model, variations of thermal properties, plasma shielding, and phase change are considered. Ablation depth was measured using a 3D optical profiler. Calculated depths are in good agreement with measured values on laser treated titanium surfaces. The proposed model can be applied to a wide range of materials and laser systems.

  20. Predicting intragranular misorientation distributions in polycrystalline metals using the viscoplastic self-consistent formulation

    DEFF Research Database (Denmark)

    Zecevic, Miroslav; Pantleon, Wolfgang; Lebensohn, Ricardo A.

    2017-01-01

    In a recent paper, we reported the methodology to calculate intragranular fluctuations in the instantaneous lattice rotation rates in polycrystalline materials within the mean-field viscoplastic self-consistent (VPSC) model. This paper is concerned with the time integration and subsequent use......, we calculate intragranular misorientations in face-centered cubic polycrystals deformed in tension and plane-strain compression. These predictions are tested by comparison with corresponding experiments for polycrystalline copper and aluminum, respectively, and with full-field calculations....... It is observed that at sufficiently high strains some grains develop large misorientations that may lead to grain fragmentation and/or act as driving forces for recrystallization. The proposed VPSC-based prediction of intragranular misorientations enables modeling of grain fragmentation, as well as a more...

  1. Predicting wettability behavior of fluorosilica coated metal surface using optimum neural network

    Science.gov (United States)

    Taghipour-Gorjikolaie, Mehran; Valipour Motlagh, Naser

    2018-02-01

    The interaction between variables, which are effective on the surface wettability, is very complex to predict the contact angles and sliding angles of liquid drops. In this paper, in order to solve this complexity, artificial neural network was used to develop reliable models for predicting the angles of liquid drops. Experimental data are divided into training data and testing data. By using training data and feed forward structure for the neural network and using particle swarm optimization for training the neural network based models, the optimum models were developed. The obtained results showed that regression index for the proposed models for the contact angles and sliding angles are 0.9874 and 0.9920, respectively. As it can be seen, these values are close to unit and it means the reliable performance of the models. Also, it can be inferred from the results that the proposed model have more reliable performance than multi-layer perceptron and radial basis function based models.

  2. Prediction and prevention of rockburst in metal mines – A case study of Sanshandao gold mine

    Directory of Open Access Journals (Sweden)

    Meifeng Cai

    2016-04-01

    Full Text Available Rockburst is a kind of artificial earthquake induced by human activities, such as mining excavations. The mechanism of rockburst induced by mining disturbance is revealed in terms of energy in this context. For understanding the rockburst mechanism, two necessary conditions for the occurrence of rockburst are presented: (1 the rock mass has the capability to store huge amount of energy and possesses a strong bumping-prone characteristic when damaged; and (2 the geological conditions in the mining area have favorable geo-stress environments that can form high-stress concentration area and accumulate huge energy. These two conditions are also the basic criteria for prediction of rockburst. In view of energy analysis, it is observed that artificial and natural earthquakes have similar regularities in many aspects, such as the relationship between the energy value and burst magnitude. By using the relationship between energy and magnitude of natural earthquake, rockburst is predicted by disturbance energy analysis. A practical example is illustrated using the above-mentioned theorem and technique to predict rockburst in a gold mine in China. Finally, the prevention and control techniques of rockburst are also provided based on the knowledge of the rockburst mechanism.

  3. Prediction of total dose effects on sub-micron process metal oxide semiconductor devices

    International Nuclear Information System (INIS)

    Kamimura, Hiroshi; Kato, Masataka.

    1991-01-01

    A method for correcting leakage currents is described to predict the radiation-induced threshold voltage shift of sub-micron MOSFETs. A practical model for predicting the leakage current generated by irradiation is also given on the basis of experimental results on 0.8-μm process MOSFETs. The constants in the threshold voltage shift model are determined from the 'true' I-V characteristic of the MOSFET, which is obtained by correction of leakage currents due to characteristic change of a parasitic transistor. In this way, the threshold voltage shift of the n-channel MOSFET irradiated at a low dose rate of 2 Gy(Si)/h was also calculated by using data from a high dose rate irradiation experiment (100 Gy(Si)/h, 5 h). The calculated result well represented the tendency of measured data on threshold voltage shift. The radiation-induced leakage current was considered to decay approximately in two exponential modes. The constants in this leakage current model were determined from the above high dose rate experiment. The response of leakage current predicted at a low dose rate of 2 Gy(Si)/h approximately agreed with that measured during and after irradiation. (author)

  4. Prediction of liquid metal alloy radiant properties from measurements of the Hall coefficient and the direct current resistivity

    International Nuclear Information System (INIS)

    Havstad, M.A.; Qiu, T.

    1995-04-01

    The thermal radiative properties of high temperature solid and liquid metal alloys are particularly useful to research and development efforts in laser cladding and machining, electron beam welding and laser isotope separation. However the cost, complexity, and difficulty of measuring these properties have forced the use of crude estimates from the Hagen-Rubens relation, the Drude relations, or extrapolation from low temperature or otherwise flawed data (e.g., oxidized). The authors have found in this work that published values for the Hall coefficient and the electrical resistivity of liquid metal alloys can provide useful estimates of the reflectance and emittance of some groups of binary liquid metal and high temperature solid alloys. The estimation method computes the Drude free electron parameters, and thence the optical constants and the radiant properties from the dependence of the Hall coefficient and direct current resistivity on alloy composition (the Hall coefficient gives the free electron density and the resistivity gives the average time between collisions). They find that predictions of the radiant properties of molten cerium-copper alloy, which use the measured variations in the Hall coefficient and resistivity (both highly nonlinear) as a function of alloy fraction (rather than linear combinations of the values of the pure elements) yield a good comparison to published measurements of the variation of the normal spectral emittance (a different but also nonlinear function) of cerium-copper alloy at the single wavelength available for comparison, 0.645 μm. The success of the approach in the visible range is particularly notable because one expects a Drude based approach to improve with increasing wavelength from the visible into the infrared. Details of the estimation method, the comparison between the calculation and the measured emittance, and a discussion of what groups of elements may also provide agreement is given

  5. Half-metallic ferromagnetism prediction in MoS2-based two-dimensional superlattice from first-principles

    Science.gov (United States)

    Wen, Yan-Ni; Gao, Peng-Fei; Xia, Ming-Gang; Zhang, Sheng-Li

    2018-03-01

    Half-metallic ferromagnetism (HMFM) has great potential application in spin filter. However, it is extremely rare, especially in two-dimensional (2D) materials. At present, 2D materials have drawn international interest in spintronic devices. Here, we use ab initio density functional theory (DFT) calculations to study the structural stability and electrical and magnetic properties of the MoS2-based 2D superlattice formed by inserting graphene hexagonal ring in 6 × 6 × 1 MoS2 supercell. Two kinds of structures with hexagonal carbon ring were predicted with structural stability and were shown HMFM. The two structures combine the spin transport capacity of graphene with the magnetism of the defective 2D MoS2. And they have strong covalent bonding between the C and S or Mo atoms near the interface. This work is very useful to help us to design reasonable MoS2-based spin filter.

  6. Predicting the Hydraulic Conductivity of Metallic Iron Filters: Modeling Gone Astray

    Directory of Open Access Journals (Sweden)

    Chicgoua Noubactep

    2016-04-01

    Full Text Available Since its introduction about 25 years ago, metallic iron (Fe0 has shown its potential as the key component of reactive filtration systems for contaminant removal in polluted waters. Technical applications of such systems can be enhanced by numerical simulation of a filter design to improve, e.g., the service time or the minimum permeability of a prospected system to warrant the required output water quality. This communication discusses the relevant input quantities into such a simulation model, illustrates the possible simplifications and identifies the lack of relevant thermodynamic and kinetic data. As a result, necessary steps are outlined that may improve the numerical simulation and, consequently, the technical design of Fe0 filters. Following a general overview on the key reactions in a Fe0 system, the importance of iron corrosion kinetics is illustrated. Iron corrosion kinetics, expressed as a rate constant kiron, determines both the removal rate of contaminants and the average permeability loss of the filter system. While the relevance of a reasonable estimate of kiron is thus obvious, information is scarce. As a conclusion, systematic experiments for the determination of kiron values are suggested to improve the database of this key input parameter to Fe0 filters.

  7. Application of Semiempirical Methods to Transition Metal Complexes: Fast Results but Hard-to-Predict Accuracy.

    KAUST Repository

    Minenkov, Yury

    2018-05-22

    A series of semiempirical PM6* and PM7 methods has been tested in reproducing of relative conformational energies of 27 realistic-size complexes of 16 different transition metals (TMs). An analysis of relative energies derived from single-point energy evaluations on density functional theory (DFT) optimized conformers revealed pronounced deviations between semiempirical and DFT methods indicating fundamental difference in potential energy surfaces (PES). To identify the origin of the deviation, we compared fully optimized PM7 and respective DFT conformers. For many complexes, differences in PM7 and DFT conformational energies have been confirmed often manifesting themselves in false coordination of some atoms (H, O) to TMs and chemical transformations/distortion of coordination center geometry in PM7 structures. Despite geometry optimization with fixed coordination center geometry leads to some improvements in conformational energies, the resulting accuracy is still too low to recommend explored semiempirical methods for out-of-the-box conformational search/sampling: careful testing is always needed.

  8. Prediction of Intrinsic Ferromagnetic Ferroelectricity in a Transition-Metal Halide Monolayer

    Science.gov (United States)

    Huang, Chengxi; Du, Yongping; Wu, Haiping; Xiang, Hongjun; Deng, Kaiming; Kan, Erjun

    2018-04-01

    The realization of multiferroics in nanostructures, combined with a large electric dipole and ferromagnetic ordering, could lead to new applications, such as high-density multistate data storage. Although multiferroics have been broadly studied for decades, ferromagnetic ferroelectricity is rarely explored, especially in two-dimensional (2D) systems. Here we report the discovery of 2D ferromagnetic ferroelectricity in layered transition-metal halide systems. On the basis of first-principles calculations, we reveal that a charged CrBr3 monolayer exhibits in-plane multiferroicity, which is ensured by the combination of orbital and charge ordering as realized by the asymmetric Jahn-Teller distortions of octahedral Cr - Br6 units. As an example, we further show that (CrBr3)2Li is a ferromagnetic ferroelectric multiferroic. The explored phenomena and mechanism of multiferroics in this 2D system not only are useful for fundamental research in multiferroics but also enable a wide range of applications in nanodevices.

  9. Predicting arsenic and heavy metals contamination in groundwater resources of Ghahavand plain based on an artificial neural network optimized by imperialist competitive algorithm

    Directory of Open Access Journals (Sweden)

    Meysam Alizamir

    2017-10-01

    Full Text Available Background: The effects of trace elements on human health and the environment gives importance to the analysis of heavy metals contamination in environmental samples and, more particularly, human food sources. Therefore, the current study aimed to predict arsenic and heavy metals (Cu, Pb, and Zn contamination in the groundwater resources of Ghahavand Plain based on an artificial neural network (ANN optimized by imperialist competitive algorithm (ICA. Methods: This study presents a new method for predicting heavy metal concentrations in the groundwater resources of Ghahavand plain based on ANN and ICA. The developed approaches were trained using 75% of the data to obtain the optimum coefficients and then tested using 25% of the data. Two statistical indicators, the coefficient of determination (R2 and the root-mean-square error (RMSE, were employed to evaluate model performance. A comparison of the performances of the ICA-ANN and ANN models revealed the superiority of the new model. Results of this study demonstrate that heavy metal concentrations can be reliably predicted by applying the new approach. Results: Results from different statistical indicators during the training and validation periods indicate that the best performance can be obtained with the ANN-ICA model. Conclusion: This method can be employed effectively to predict heavy metal concentrations in the groundwater resources of Ghahavand plain.

  10. Uncertainty analysis of the nonideal competitive adsorption-donnan model: effects of dissolved organic matter variability on predicted metal speciation in soil solution.

    Science.gov (United States)

    Groenenberg, Jan E; Koopmans, Gerwin F; Comans, Rob N J

    2010-02-15

    Ion binding models such as the nonideal competitive adsorption-Donnan model (NICA-Donnan) and model VI successfully describe laboratory data of proton and metal binding to purified humic substances (HS). In this study model performance was tested in more complex natural systems. The speciation predicted with the NICA-Donnan model and the associated uncertainty were compared with independent measurements in soil solution extracts, including the free metal ion activity and fulvic (FA) and humic acid (HA) fractions of dissolved organic matter (DOM). Potentially important sources of uncertainty are the DOM composition and the variation in binding properties of HS. HS fractions of DOM in soil solution extracts varied between 14 and 63% and consisted mainly of FA. Moreover, binding parameters optimized for individual FA samples show substantial variation. Monte Carlo simulations show that uncertainties in predicted metal speciation, for metals with a high affinity for FA (Cu, Pb), are largely due to the natural variation in binding properties (i.e., the affinity) of FA. Predictions for metals with a lower affinity (Cd) are more prone to uncertainties in the fraction FA in DOM and the maximum site density (i.e., the capacity) of the FA. Based on these findings, suggestions are provided to reduce uncertainties in model predictions.

  11. neutron transmission through crystalline materials

    International Nuclear Information System (INIS)

    El Mesiry, M.S.

    2011-01-01

    The aim of the present work is to study the neutron transmission through crystalline materials. Therefore a study of pyrolytic graphite (PG) as a highly efficient selective thermal neutron filter and Iron single crystal as a whole one, as well as the applicability of using their polycrystalline powders as a selective cold neutron filters is given. Moreover, the use of PG and iron single crystal as an efficient neutron monochromator is also investigated. An additive formula is given which allows calculating the contribution of the total neutron cross-section including the Bragg scattering from different )(hkl planes to the neutron transmission through crystalline iron and graphite. The formula takes into account their crystalline form. A computer CFe program was developed in order to provide the required calculations for both poly- and single-crystalline iron. The validity of the CFe program was approved from the comparison of the calculated iron cross-section data with the available experimental ones. The CFe program was also adapted to calculate the reflectivity from iron single crystal when it used as a neutron monochromator The computer package GRAPHITE, developed in Neutron Physics laboratory, Nuclear Research Center, has been used in order to provide the required calculations for crystalline graphite in the neutron energy range from 0.1 meV to 10 eV. A Mono-PG code was added to the computer package GRAPHITE in order to calculate the reflectivity from PG crystal when it used as a neutron monochromator.

  12. Diverse topics in crystalline beams

    International Nuclear Information System (INIS)

    Wei, Jie; Draeseke, A.; Sessler, A.M.; Li, Xiao-Ping

    1995-01-01

    Equations of motion are presented, appropriate to interacting charged particles of diverse charge and mass, subject to the external forces produced by various kinds of magnetic fields and radio-frequency (rf) electric fields in storage rings. These equations are employed in the molecular dynamics simulations to study the properties of crystalline beams. The two necessary conditions for the formation and maintenance of crystalline beams are summarized. The transition from ID to 2D, and from 2D to 3D is explored, and the scaling behavior of the heating rates is discussed especially in the high temperature limit. The effectiveness of various cooling techniques in achieving crystalline states has been investigated. Crystalline beams made of two different species of ions via sympathetic cooling are presented, as well as circulating ''crystal balls'' bunched in all directions by magnetic focusing and rf field. By numerically reconstructing the original experimental conditions of the NAP-M ring, it is found that only at extremely low beam intensities, outside of the range of the original measurement, proton particles can form occasionally-passing disks. The proposed New ASTRID ring is shown to be suitable for the formation and maintenance of crystalline beams of all dimensions

  13. Disorder-induced localization in crystalline phase-change materials.

    Science.gov (United States)

    Siegrist, T; Jost, P; Volker, H; Woda, M; Merkelbach, P; Schlockermann, C; Wuttig, M

    2011-03-01

    Localization of charge carriers in crystalline solids has been the subject of numerous investigations over more than half a century. Materials that show a metal-insulator transition without a structural change are therefore of interest. Mechanisms leading to metal-insulator transition include electron correlation (Mott transition) or disorder (Anderson localization), but a clear distinction is difficult. Here we report on a metal-insulator transition on increasing annealing temperature for a group of crystalline phase-change materials, where the metal-insulator transition is due to strong disorder usually associated only with amorphous solids. With pronounced disorder but weak electron correlation, these phase-change materials form an unparalleled quantum state of matter. Their universal electronic behaviour seems to be at the origin of the remarkable reproducibility of the resistance switching that is crucial to their applications in non-volatile-memory devices. Controlling the degree of disorder in crystalline phase-change materials might enable multilevel resistance states in upcoming storage devices.

  14. Molecular Dynamics Study of Crystalline Swelling of Montmorillonite as Affected by Interlayer Cation Hydration

    Science.gov (United States)

    Li, Hongliang; Song, Shaoxian; Dong, Xianshu; Min, Fanfei; Zhao, Yunliang; Peng, Chenliang; Nahmad, Yuri

    2018-04-01

    Swelling of montmorillonite (Mt) is an important factor for many industrial applications. In this study, crystalline swelling of alkali-metal- and alkaline-earth-metal-Mt has been studied through energy optimization and molecular dynamics simulations using the clay force field by Materials Studio 8.0. The delamination and exfoliation of Mt are primarily realized by crystalline swelling caused by the enhanced interlayer cation hydration. The initial position of the interlayer cations and water molecules is the dominated factor for the accuracy of the Mt simulations. Crystalline swelling can be carried out in alkali-metal-Mt and Mg-Mt but with difficulty in Ca-Mt, Sr-Mt and Ba-Mt. The crystalline swelling capacity values are in the order Na-Mt > K-Mt > Cs-Mt > Mg-Mt. This order of crystalline swelling of Mt in the same group can be attributed to the differences between the interlayer cation hydration strengths. In addition, the differences in the crystalline swelling between the alkali-metal-Mt and alkaline-earth-metal-Mt can be primarily attributed to the valence of the interlayer cations.

  15. Predictive calculations of volatilities of metals and oxides in steam-containing environments

    International Nuclear Information System (INIS)

    Krikorian, O.H.

    1981-01-01

    Predictive methods are developed for estimating the bond energies and free energy functions of volatile species having the general formula MO/sub x/ (OH)/sub y/, in order to shed some light on the mechanisms and extent of steam accelerated volatilization processes. A specific example of applying the data is illustrated for the case of a proposed underground radioactive waste disposal process, where oxides of radionuclides are allowed to equilibrate with 100 atm steam and 10 -2 atm oxygen at 1000 to 2000K. Vapor species found to have high volatilities include Cs 2 (OH) 2 , CsOH, AmO 2 (OH) 2 , AmO(OH) 3 , UO 2 (OH) 2 , NbO(OH) 3 , PuO 2 (OH) 2 , CeO(OH) 2 , Ba(OH) 2 , and Eu(OH) 3 . Thermodynamic data are tabulated for all possible monomeric species for this specific example

  16. Nitrogen in highly crystalline carbon nanotubes

    International Nuclear Information System (INIS)

    Ducati, C; Koziol, K; Stavrinadis, A; Friedrichs, S; Windle, A H; Midgley, P A

    2006-01-01

    Multiwall carbon nanotubes (MWCNTs) with an unprecedented degree of internal order were synthesised by chemical vapour deposition (CVD) adding a nitrogen-containing compound to the hydrocarbon feedstock. Ferrocene was used as the metal catalyst precursor. The remarkable crystallinity of these nanotubes lies both in the isochirality and in the crystallographic register of their walls, as demonstrated by electron diffraction and high resolution electron microscopy experiments. High resolution transmission electron microscopy analysis shows that the walls of the nanotubes consist of truncated stacked cones, instead of perfect cylinders, with a range of apex angles that appears to be related to the nitrogen concentration in the synthesis process. The structure of armchair, zigzag and chiral nanotubes is modelled and discussed in terms of density of topological defects, providing an interesting comparison with our microscopy experiments. A growth mechanism based on the interplay of base- and tip-growth is proposed to account for our experimental observations

  17. Stage of hilar cholangiocarcinoma predicts recurrence of biliary obstruction in patients with metal stents.

    Science.gov (United States)

    Siddiqui, Ali; Shahid, Haroon; Sarkar, Avik; Cox, Kristen; Kowalski, Thomas E; Loren, David E; Sharma, Ashish; Laing, Patrick; Birch, Madeline; Adler, Douglas G

    2013-09-01

    Most patients with hilar cholangiocarcinomas present with unresectable tumors, so only palliative biliary drainage with self-expanding metal stents (SEMS) is possible. Stents eventually cease to function because of tumor overgrowth and/or other causes, so it is important to identify factors that affect stent patency and failure. We examined the patency of endoscopically placed SEMS in patients with hilar cholangiocarcinoma and factors associated with patency. We performed a retrospective study of 120 consecutive patients (mean age, 67 ± 14.6 years; 74 male) who presented with obstructive jaundice from hilar cholangiocarcinoma and underwent bilateral SEMS from September 2006 through April 2012 at 2 US tertiary medical centers. We collected data on patient demographics and survival, success of stent placement and function, and immediate adverse events. The primary outcome was duration of stent patency (time from insertion to failure). Thirty-eight patients had stage 1 hilar cholangiocarcinomas, 45 had stage 2, 12 had stage 3, and 25 had stage 4. The median length of the hilar stricture was 9 mm (range, 8-50 mm). The stent was successfully passaged across the stricture in all patients and was functional in 115; its median length was 8 mm (range, 8-10 mm), and diameter was 80 mm (range, 60-100 mm). Fourteen patients had immediate adverse events, including perforation (n = 2), bleeding (n = 2), pancreatitis (n = 9), and cholangitis (n = 1). Median survival was 17 weeks (range, 1-211 weeks), and 50 patients had stent occlusion. On Kaplan-Meier analysis, the median time from stent placement to occlusion was 17 weeks (range, 1-104 weeks). More patients with stage 3 or 4 tumors (64%) had SEMS occlusion than patients with stage 1 or 2 tumors (28%) in univariate analysis (P = .017). In multivariate analysis, only cancer stage was independently and significantly associated with patency (P = .006; hazard ratio, 2.77); age, sex, length of stricture, and SEMS diameter and

  18. Laterally inherently thin amorphous-crystalline silicon heterojunction photovoltaic cell

    Energy Technology Data Exchange (ETDEWEB)

    Chowdhury, Zahidur R., E-mail: zr.chowdhury@utoronto.ca; Kherani, Nazir P., E-mail: kherani@ecf.utoronto.ca [Department of Electrical and Computer Engineering, University of Toronto, 10 King' s College Road, Toronto, Ontario M5S 3G4 (Canada)

    2014-12-29

    This article reports on an amorphous-crystalline silicon heterojunction photovoltaic cell concept wherein the heterojunction regions are laterally narrow and distributed amidst a backdrop of well-passivated crystalline silicon surface. The localized amorphous-crystalline silicon heterojunctions consisting of the laterally thin emitter and back-surface field regions are precisely aligned under the metal grid-lines and bus-bars while the remaining crystalline silicon surface is passivated using the recently proposed facile grown native oxide–plasma enhanced chemical vapour deposited silicon nitride passivation scheme. The proposed cell concept mitigates parasitic optical absorption losses by relegating amorphous silicon to beneath the shadowed metallized regions and by using optically transparent passivation layer. A photovoltaic conversion efficiency of 13.6% is obtained for an untextured proof-of-concept cell illuminated under AM 1.5 global spectrum; the specific cell performance parameters are V{sub OC} of 666 mV, J{sub SC} of 29.5 mA-cm{sup −2}, and fill-factor of 69.3%. Reduced parasitic absorption, predominantly in the shorter wavelength range, is confirmed with external quantum efficiency measurement.

  19. A model for prediction of fume formation rate in gas metal arc welding (GMAW), globular and spray modes, DC electrode positive.

    Science.gov (United States)

    Dennis, J H; Hewitt, P J; Redding, C A; Workman, A D

    2001-03-01

    Prediction of fume formation rate during metal arc welding and the composition of the fume are of interest to occupational hygienists concerned with risk assessment and to manufacturers of welding consumables. A model for GMAW (DC electrode positive) is described based on the welder determined process parameters (current, wire feed rate and wire composition), on the surface area of molten metal in the arc and on the partial vapour pressures of the component metals of the alloy wire. The model is applicable to globular and spray welding transfer modes but not to dip mode. Metal evaporation from a droplet is evaluated for short time increments and total evaporation obtained by summation over the life of the droplet. The contribution of fume derived from the weld pool and spatter (particles of metal ejected from the arc) is discussed, as are limitations of the model. Calculated droplet temperatures are similar to values determined by other workers. A degree of relationship between predicted and measured fume formation rates is demonstrated but the model does not at this stage provide a reliable predictive tool.

  20. Flow and Fracture of Bulk Metallic Glass Alloys and their Composites

    International Nuclear Information System (INIS)

    Flores, K M; Suh, D; Howell, R; Asoka-Kumar, P; Dauskardt, R H

    2001-01-01

    The fracture and plastic deformation mechanisms of a Zr-Ti-Ni-Cu-Be bulk metallic glass and a composite utilizing a crystalline reinforcement phase are reviewed. The relationship between stress state, free volume and shear band formation are discussed. Positron annihilation techniques were used to confirm the predicted increase in free volume after plastic straining. Strain localization and failure were examined for a wide range of stress states. Finally, methods for toughening metallic glasses are considered. Significant increases in toughness are demonstrated for a composite bulk metallic glass containing a ductile second phase which stabilizes shear band formation and distributes plastic deformation

  1. Predicting criteria continuous concentrations of 34 metals or metalloids by use of quantitative ion character-activity relationships-species sensitivity distributions (QICAR-SSD) model.

    Science.gov (United States)

    Mu, Yunsong; Wu, Fengchang; Chen, Cheng; Liu, Yuedan; Zhao, Xiaoli; Haiqing Liao; Giesy, John P

    2014-05-01

    Criteria continuous concentrations (CCCs) are useful for describing chronic exposure to pollutants and setting water quality standards to protect aquatic life. However, because of financial, practical, or ethical restrictions on toxicity testing, few data are available to derive CCCs. In this study, CCCs for 34 metals or metalloids were derived using quantitative ion character-activity relationships-species sensitivity distributions (QICAR-SSD) and the final acute-chronic ratio (FACR) method. The results showed that chronic toxic potencies were correlated with several physico-chemical properties among eight species chosen, where the softness index was the most predictive characteristic. Predicted CCCs for most of the metals, except for Lead and Iron, were within a range of 10-fold of values recommended by the U.S. EPA. The QICAR-SSD model was superior to the FACR method for prediction of data-poor metals. This would have significance for predicting toxic potencies and criteria thresholds of more metals or metalloids. Copyright © 2014 Elsevier Ltd. All rights reserved.

  2. Glycation precedes lens crystallin aggregation

    International Nuclear Information System (INIS)

    Swamy, M.S.; Perry, R.E.; Abraham, E.C.

    1987-01-01

    Non-enzymatic glycosylation (glycation) seems to have the potential to alter the structure of crystallins and make them susceptible to thiol oxidation leading to disulfide-linked high molecular weight (HMW) aggregate formation. They used streptozotocin diabetic rats during precataract and cataract stages and long-term cell-free glycation of bovine lens crystallins to study the relationship between glycation and lens crystallin aggregation. HMW aggregates and other protein components of the water-soluble (WS) and urea-soluble (US) fractions were separated by molecular sieve high performance liquid chromatography. Glycation was estimated by both [ 3 H]NaBH 4 reduction and phenylboronate agarose affinity chromatography. Levels of total glycated protein (GP) in the US fractions were about 2-fold higher than in the WS fractions and there was a linear increase in GP in both WS and US fractions. This increase was parallelled by a corresponding increase in HMW aggregates. Total GP extracted by the affinity method from the US fraction showed a predominance of HMW aggregates and vice versa. Cell-free glycation studies with bovine crystallins confirmed the results of the animals studies. Increasing glycation caused a corresponding increase in protein insolubilization and the insoluble fraction thus formed also contained more glycated protein. It appears that lens protein glycation, HMW aggregate formation, and protein insolubilization are interrelated

  3. Glass-crystalline materials for active waste incorporation

    International Nuclear Information System (INIS)

    Kulichenko, V.V.; Krylova, N.V.; Vlasov, V.I.; Polyakov, A.S.

    1979-01-01

    This paper presents the results of investigations into the possibility and conditions for using glass-crystalline materials for the incorporation of radionuclides. Materials of a cast pyroxene type that are obtained by smelting calcined wastes with acid blast furnace slags are described. A study was also made of materials of a basalt type prepared from wastes with and without alkali metal salt. Changes in the structure and properties of materials in the process of storage at different temperatures have been studied

  4. Generic Crystalline Disposal Reference Case

    Energy Technology Data Exchange (ETDEWEB)

    Painter, Scott Leroy [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Chu, Shaoping [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Harp, Dylan Robert [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Perry, Frank Vinton [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Wang, Yifeng [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2015-02-20

    A generic reference case for disposal of spent nuclear fuel and high-level radioactive waste in crystalline rock is outlined. The generic cases are intended to support development of disposal system modeling capability by establishing relevant baseline conditions and parameters. Establishment of a generic reference case requires that the emplacement concept, waste inventory, waste form, waste package, backfill/buffer properties, EBS failure scenarios, host rock properties, and biosphere be specified. The focus in this report is on those elements that are unique to crystalline disposal, especially the geosphere representation. Three emplacement concepts are suggested for further analyses: a waste packages containing 4 PWR assemblies emplaced in boreholes in the floors of tunnels (KBS-3 concept), a 12-assembly waste package emplaced in tunnels, and a 32-assembly dual purpose canister emplaced in tunnels. In addition, three failure scenarios were suggested for future use: a nominal scenario involving corrosion of the waste package in the tunnel emplacement concepts, a manufacturing defect scenario applicable to the KBS-3 concept, and a disruptive glaciation scenario applicable to both emplacement concepts. The computational approaches required to analyze EBS failure and transport processes in a crystalline rock repository are similar to those of argillite/shale, with the most significant difference being that the EBS in a crystalline rock repository will likely experience highly heterogeneous flow rates, which should be represented in the model. The computational approaches required to analyze radionuclide transport in the natural system are very different because of the highly channelized nature of fracture flow. Computational workflows tailored to crystalline rock based on discrete transport pathways extracted from discrete fracture network models are recommended.

  5. Fine crystalline powders. Analysis of scientific and technical literature

    International Nuclear Information System (INIS)

    Denisenko, Eh.T.; Kulik, O.P.; Eremina, T.V.

    1983-01-01

    The state of development and studies of fine crystalline powders for recent five years is reviewed in the paper. Based on data available in literature, the most significant methods for fine metal and alloy powder production are considered and physicochemical properties of ultrafine particles are discussed from the standpoint of their interrelation with promising techniques for powder production. It is stated that the most important feature of ultrafine powder production technique at the present stage is a transition from the stage of data accumulation to that of controlled production of ultrafine structures of various metals and alloys under controllable conditions

  6. Active colloidal propulsion over a crystalline surface

    Science.gov (United States)

    Choudhury, Udit; Straube, Arthur V.; Fischer, Peer; Gibbs, John G.; Höfling, Felix

    2017-12-01

    We study both experimentally and theoretically the dynamics of chemically self-propelled Janus colloids moving atop a two-dimensional crystalline surface. The surface is a hexagonally close-packed monolayer of colloidal particles of the same size as the mobile one. The dynamics of the self-propelled colloid reflects the competition between hindered diffusion due to the periodic surface and enhanced diffusion due to active motion. Which contribution dominates depends on the propulsion strength, which can be systematically tuned by changing the concentration of a chemical fuel. The mean-square displacements (MSDs) obtained from the experiment exhibit enhanced diffusion at long lag times. Our experimental data are consistent with a Langevin model for the effectively two-dimensional translational motion of an active Brownian particle in a periodic potential, combining the confining effects of gravity and the crystalline surface with the free rotational diffusion of the colloid. Approximate analytical predictions are made for the MSD describing the crossover from free Brownian motion at short times to active diffusion at long times. The results are in semi-quantitative agreement with numerical results of a refined Langevin model that treats translational and rotational degrees of freedom on the same footing.

  7. Ab-Initio Description and Prediction of Properties of Carbon-Based and Other Non-Metallic Materials

    Science.gov (United States)

    Bagayoko, D.; Zhao, G. L.; Hasan, S.

    2001-01-01

    We have resolved the long-standing problem consisting of 30%-50% theoretical underestimates of the band gaps of non-metallic materials. We describe the Bagayoko, Zhao, and Williams (BZW) method that rigorously circumvents the basis-set and variational effect presumed to be a cause of these underestimates. We present ab-initio, computational results that are in agreement with experiment for diamond (C), silicon (Si), silicon carbides (3C-SiC and 4H-SiC), and other semiconductors (GaN, BaTiO3, AlN, ZnSe, ZnO). We illustrate the predictive capability of the BZW method in the case of the newly discovered cubic phase of silicon nitride (c-Si3N4) and of selected carbon nanotabes [(10,0), and (8,4)]. Our conclusion underscores the inescapable need for the BZW method in ab-initio calculations that employ a basis set in a variational approach. Current nanoscale trends amplify this need. We estimate that the potential impact of applications of the BZW method in advancing our understanding of nonmetallic materials, in informing experiment, and particularly in guiding device design and fabrication is simply priceless.

  8. Incorporation of defects into the central atoms model of a metallic glass

    International Nuclear Information System (INIS)

    Lass, Eric A.; Zhu Aiwu; Shiflet, G.J.; Joseph Poon, S.

    2011-01-01

    The central atoms model (CAM) of a metallic glass is extended to incorporate thermodynamically stable defects, similar to vacancies in a crystalline solid, within the amorphous structure. A bond deficiency (BD), which is the proposed defect present in all metallic glasses, is introduced into the CAM equations. Like vacancies in a crystalline solid, BDs are thermodynamically stable entities because of the increase in entropy associated with their creation, and there is an equilibrium concentration present in the glassy phase. When applied to Cu-Zr and Ni-Zr binary metallic glasses, the concentration of thermally induced BDs surrounding Zr atoms reaches a relatively constant value at the glass transition temperature, regardless of composition within a given glass system. Using this 'critical' defect concentration, the predicted temperatures at which the glass transition is expected to occur are in good agreement with the experimentally determined glass transition temperatures for both alloy systems.

  9. Risk Assessment and Prediction of Heavy Metal Pollution in Groundwater and River Sediment: A Case Study of a Typical Agricultural Irrigation Area in Northeast China

    Directory of Open Access Journals (Sweden)

    Shuang Zhong

    2015-01-01

    Full Text Available The areas with typical municipal sewage discharge river and irrigation water function were selected as study sites in northeast China. The samples from groundwater and river sediment in this area were collected for the concentrations and forms of heavy metals (Cr(VI, Cd, As, and Pb analysis. The risk assessment of heavy metal pollution was conducted based on single-factor pollution index (I and Nemerow pollution index (NI. The results showed that only one groundwater sampling site reached a polluted level of heavy metals. There was a high potential ecological risk of Cd on the N21-2 sampling site in river sediment. The morphological analysis results of heavy metals in sediment showed that the release of heavy metals can be inferred as one of the main pollution sources of groundwater. In addition, the changes in the concentration and migration scope of As were predicted by using the Groundwater Modeling System (GMS. The predicted results showed that As will migrate downstream in the next decade, and the changing trend of As polluted areas was changed with As content districts because of some pump wells downstream to form groundwater depression cone, which made the solute transfer upstream.

  10. Risk Assessment and Prediction of Heavy Metal Pollution in Groundwater and River Sediment: A Case Study of a Typical Agricultural Irrigation Area in Northeast China

    Science.gov (United States)

    Zhong, Shuang; Geng, Hui; Zhang, Fengjun; Liu, Zhaoying; Wang, Tianye; Song, Boyu

    2015-01-01

    The areas with typical municipal sewage discharge river and irrigation water function were selected as study sites in northeast China. The samples from groundwater and river sediment in this area were collected for the concentrations and forms of heavy metals (Cr(VI), Cd, As, and Pb) analysis. The risk assessment of heavy metal pollution was conducted based on single-factor pollution index (I) and Nemerow pollution index (NI). The results showed that only one groundwater sampling site reached a polluted level of heavy metals. There was a high potential ecological risk of Cd on the N21-2 sampling site in river sediment. The morphological analysis results of heavy metals in sediment showed that the release of heavy metals can be inferred as one of the main pollution sources of groundwater. In addition, the changes in the concentration and migration scope of As were predicted by using the Groundwater Modeling System (GMS). The predicted results showed that As will migrate downstream in the next decade, and the changing trend of As polluted areas was changed with As content districts because of some pump wells downstream to form groundwater depression cone, which made the solute transfer upstream. PMID:26366176

  11. Ferrofluids in liquid crystalline systems

    International Nuclear Information System (INIS)

    Figueiredo Neto, A.M.; Liebert, L.

    1989-08-01

    It is a well-known fact that intermediate or mesomorphic phase may exist between the crystalline and the isotropic liquid phases. The symmetry properties of these mesophases are intermediate between those of a crystal and a liquid. In this paper, some aspects of the use of ferrofluids in thermotropic and lyotropic systems are studied both the experimental difficulties as well as the fundamental phypical phenomena involved. (A.C.A.S.) [pt

  12. EELS from organic crystalline materials

    International Nuclear Information System (INIS)

    Brydson, R; Seabourne, C R; Hondow, N; Eddleston, M D; Jones, W

    2014-01-01

    We report the use of the electron energy loss spectroscopy (EELS) for providing light element chemical composition information from organic, crystalline pharmaceutical materials including theophylline and paracetamol and discuss how this type of data can complement transmission electron microscopy (TEM) imaging and electron diffraction when investigating polymorphism. We also discuss the potential for the extraction of bonding information using electron loss near-edge structure (ELNES)

  13. Soliton structure in crystalline acetanilide

    International Nuclear Information System (INIS)

    Eilbeck, J.C.; Lomdahl, P.S.; Scott, A.C.

    1984-01-01

    The theory of self-trapping of amide I vibrational energy in crystalline acetanilide is studied in detail. A spectrum of stationary, self-trapped (soliton) solutions is determined and tested for dynamic stability. Only those solutions for which the amide I energy is concentrated near a single molecule were found to be stable. Exciton modes were found to be unstable to decay into solitons

  14. Biocompatibility of crystalline opal nanoparticles.

    Science.gov (United States)

    Hernández-Ortiz, Marlen; Acosta-Torres, Laura S; Hernández-Padrón, Genoveva; Mendieta, Alicia I; Bernal, Rodolfo; Cruz-Vázquez, Catalina; Castaño, Victor M

    2012-10-22

    Silica nanoparticles are being developed as a host of biomedical and biotechnological applications. For this reason, there are more studies about biocompatibility of silica with amorphous and crystalline structure. Except hydrated silica (opal), despite is presents directly and indirectly in humans. Two sizes of crystalline opal nanoparticles were investigated in this work under criteria of toxicology. In particular, cytotoxic and genotoxic effects caused by opal nanoparticles (80 and 120 nm) were evaluated in cultured mouse cells via a set of bioassays, methylthiazolyldiphenyl-tetrazolium-bromide (MTT) and 5-bromo-2'-deoxyuridine (BrdU). 3T3-NIH cells were incubated for 24 and 72 h in contact with nanocrystalline opal particles, not presented significant statistically difference in the results of cytotoxicity. Genotoxicity tests of crystalline opal nanoparticles were performed by the BrdU assay on the same cultured cells for 24 h incubation. The reduction of BrdU-incorporated cells indicates that nanocrystalline opal exposure did not caused unrepairable damage DNA. There is no relationship between that particles size and MTT reduction, as well as BrdU incorporation, such that the opal particles did not induce cytotoxic effect and genotoxicity in cultured mouse cells.

  15. A metastable liquid melted from a crystalline solid under decompression

    Science.gov (United States)

    Lin, Chuanlong; Smith, Jesse S.; Sinogeikin, Stanislav V.; Kono, Yoshio; Park, Changyong; Kenney-Benson, Curtis; Shen, Guoyin

    2017-01-01

    A metastable liquid may exist under supercooling, sustaining the liquid below the melting point such as supercooled water and silicon. It may also exist as a transient state in solid-solid transitions, as demonstrated in recent studies of colloidal particles and glass-forming metallic systems. One important question is whether a crystalline solid may directly melt into a sustainable metastable liquid. By thermal heating, a crystalline solid will always melt into a liquid above the melting point. Here we report that a high-pressure crystalline phase of bismuth can melt into a metastable liquid below the melting line through a decompression process. The decompression-induced metastable liquid can be maintained for hours in static conditions, and transform to crystalline phases when external perturbations, such as heating and cooling, are applied. It occurs in the pressure-temperature region similar to where the supercooled liquid Bi is observed. Akin to supercooled liquid, the pressure-induced metastable liquid may be more ubiquitous than we thought.

  16. A unified description of crystalline-to-amorphous transitions

    Energy Technology Data Exchange (ETDEWEB)

    Lam, N.Q.; Okamoto, P.R. [Argonne National Lab., IL (United States); Devanathan, R. [Argonne National Lab., IL (United States)]|[Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering; Meshii, M. [Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering

    1993-07-01

    Amorphous metallic alloys can now be synthesized by a variety of solid-state processes demonstrating the need for a more general approach to crystalline-to-amorphous (c-a) transitions. By focusing on static atomic displacements as a measure of chemical and topological disorder, we show that a unified description of c-a transformations can be based on a generalization of the phenomenological melting criterion proposed by Lindemann. The generalized version assumes that melting of a defective crystal occurs whenever the sum of thermal and static mean-square displacements exceeds a critical value identical to that for melting of the defect-free crystal. This implies that chemical or topological disorder measured by static displacements is thermodynamically equivalent to heating, and therefore that the melting temperature of the defective crystal will decrease with increasing amount of disorder. This in turn implies the existence of a critical state of disorder where the melting temperature becomes equal to a glass-transition temperature below which the metastable crystal melts to a glass. The generalized Lindemann melting criterion leads naturally to an interpretation of c-a transformations as defect-induced, low-temperature melting of critically disordered crystals. Confirmation of this criterion is provided by molecular-dynamics simulations of heat-induced melting and of defect-induced amorphization of intermetallic compounds caused either by the production of Frenkel pairs or anti-site defects. The thermodynamic equivalence between static atomic disorder and heating is reflected in the identical softening effects which they have on elastic properties and also in the diffraction analysis of diffuse scattering from disordered crystals, where the effect of static displacements appears as an artificially-enlarged thermal Debye-Waller factor. Predictions of this new, unified approach to melting and amorphization are compared with available experimental information.

  17. From basic physics to mechanisms of toxicity: the ``liquid drop'' approach applied to develop predictive classification models for toxicity of metal oxide nanoparticles

    Science.gov (United States)

    Sizochenko, Natalia; Rasulev, Bakhtiyor; Gajewicz, Agnieszka; Kuz'min, Victor; Puzyn, Tomasz; Leszczynski, Jerzy

    2014-10-01

    Many metal oxide nanoparticles are able to cause persistent stress to live organisms, including humans, when discharged to the environment. To understand the mechanism of metal oxide nanoparticles' toxicity and reduce the number of experiments, the development of predictive toxicity models is important. In this study, performed on a series of nanoparticles, the comparative quantitative-structure activity relationship (nano-QSAR) analyses of their toxicity towards E. coli and HaCaT cells were established. A new approach for representation of nanoparticles' structure is presented. For description of the supramolecular structure of nanoparticles the ``liquid drop'' model was applied. It is expected that a novel, proposed approach could be of general use for predictions related to nanomaterials. In addition, in our study fragmental simplex descriptors and several ligand-metal binding characteristics were calculated. The developed nano-QSAR models were validated and reliably predict the toxicity of all studied metal oxide nanoparticles. Based on the comparative analysis of contributed properties in both models the LDM-based descriptors were revealed to have an almost similar level of contribution to toxicity in both cases, while other parameters (van der Waals interactions, electronegativity and metal-ligand binding characteristics) have unequal contribution levels. In addition, the models developed here suggest different mechanisms of nanotoxicity for these two types of cells.Many metal oxide nanoparticles are able to cause persistent stress to live organisms, including humans, when discharged to the environment. To understand the mechanism of metal oxide nanoparticles' toxicity and reduce the number of experiments, the development of predictive toxicity models is important. In this study, performed on a series of nanoparticles, the comparative quantitative-structure activity relationship (nano-QSAR) analyses of their toxicity towards E. coli and HaCaT cells were

  18. Time series models for prediction the total and dissolved heavy metals concentration in road runoff and soil solution of roadside embankments

    Science.gov (United States)

    Aljoumani, Basem; Kluge, Björn; sanchez, Josep; Wessolek, Gerd

    2017-04-01

    Highways and main roads are potential sources of contamination for the surrounding environment. High traffic rates result in elevated heavy metal concentrations in road runoff, soil and water seepage, which has attracted much attention in the recent past. Prediction of heavy metals transfer near the roadside into deeper soil layers are very important to prevent the groundwater pollution. This study was carried out on data of a number of lysimeters which were installed along the A115 highway (Germany) with a mean daily traffic of 90.000 vehicles per day. Three polyethylene (PE) lysimeters were installed at the A115 highway. They have the following dimensions: length 150 cm, width 100 cm, height 60 cm. The lysimeters were filled with different soil materials, which were recently used for embankment construction in Germany. With the obtained data, we will develop a time series analysis model to predict total and dissolved metal concentration in road runoff and in soil solution of the roadside embankments. The time series consisted of monthly measurements of heavy metals and was transformed to a stationary situation. Subsequently, the transformed data will be used to conduct analyses in the time domain in order to obtain the parameters of a seasonal autoregressive integrated moving average (ARIMA) model. Four phase approaches for identifying and fitting ARIMA models will be used: identification, parameter estimation, diagnostic checking, and forecasting. An automatic selection criterion, such as the Akaike information criterion, will use to enhance this flexible approach to model building

  19. Effect of the coupling between electronic structure and crystalline structure on some properties of transition metals; Couplage entre structure electronique et structure cristalline: effet sur quelques proprietes des metaux de transition

    Energy Technology Data Exchange (ETDEWEB)

    Nastar, M

    1994-10-14

    The elastic constants, energetic stabilities and vacancy formation energies in transition metals are calculated within a Tight Binding model. In order to outline the effect of the electronic structure, these properties are represented as functions of band filling. The variation of the shear elastic constants of hexagonal close packed (HCP), body centered cubic (BCC) and face centered cubic (FCC) structures, is in contrast with the roughly parabolic behavior of bulk modulus. The general trends are in very good agreement with available experimental and `ab initio` data. The vacancy formation energy in the BCC structure shows strong deviations from bell shape behavior with a maximum corresponding approximately to the band filling of group 6. This band filling effect contributes to the noticeable decrease of the self diffusion rate between group 4 and group 6. We demonstrate that the abrupt increase of the C` elastic constant, the NT{sub 1} (0.-1.1) phonon frequency, the energy differences between BCC and HCP and between FCC and HCP as well as the vacancy formation energy, that occurs when going from Zr to Mo, is related to the presence of a pseudo-gap in the density of states of the BCC structure. Using the recursion method, we show that the general trends of these properties are correctly reproduced when considering only a few moments of the density of states (about 6). On the other hand, details such as the elastic constant singularities, are displayed only with an exact calculation of the density of states. (Author). 173 refs., 84 figs., 5 tabs.

  20. General predictive model of friction behavior regimes for metal contacts based on the formation stability and evolution of nanocrystalline surface films.

    Energy Technology Data Exchange (ETDEWEB)

    Argibay, Nicolas [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Cheng, Shengfeng [Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States); Sawyer, W. G. [Univ. of Florida, Gainesville, FL (United States); Michael, Joseph R. [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Chandross, Michael E. [Sandia National Lab. (SNL-CA), Livermore, CA (United States)

    2015-09-01

    The prediction of macro-scale friction and wear behavior based on first principles and material properties has remained an elusive but highly desirable target for tribologists and material scientists alike. Stochastic processes (e.g. wear), statistically described parameters (e.g. surface topography) and their evolution tend to defeat attempts to establish practical general correlations between fundamental nanoscale processes and macro-scale behaviors. We present a model based on microstructural stability and evolution for the prediction of metal friction regimes, founded on recently established microstructural deformation mechanisms of nanocrystalline metals, that relies exclusively on material properties and contact stress models. We show through complementary experimental and simulation results that this model overcomes longstanding practical challenges and successfully makes accurate and consistent predictions of friction transitions for a wide range of contact conditions. This framework not only challenges the assumptions of conventional causal relationships between hardness and friction, and between friction and wear, but also suggests a pathway for the design of higher performance metal alloys.

  1. Saline groundwater in crystalline bedrock

    International Nuclear Information System (INIS)

    Lampen, P.

    1992-11-01

    The State-of-art report describes research made on deep saline groundwaters and brines found in crystalline bedrock, mainly in site studies for nuclear waste disposal. The occurrence, definitions and classifications of saline groundwaters are reviewed with a special emphasis on the different theories concerning the origins of saline groundwaters. Studies of the saline groundwaters in Finland and Sweden have been reviewed more thoroughly. Also the mixing of different bodies of groundwaters, observations of the contact of saline groundwaters and permafrost, and the geochemical modelling of saline groundwaters as well as the future trends of research have been discussed. (orig.)

  2. Crystalline beams: The vertical zigzag

    International Nuclear Information System (INIS)

    Haffmans, A.F.; Maletic, D.; Ruggiero, A.G.

    1994-01-01

    This note is the continuation of our comprehensive investigation of Crystalline Beams. After having determined the equations of motion and the conditions for the formation of the simplest configuration, i.e. the string, we study the possibility of storing an intense beam of charged particles in a storage ring where they form a vertical zigzag. We define the equilibrium configuration, and examine the confinement conditions. Subsequently, we derive the transfer matrix for motion through various elements of the storage ring. Finally we investigate the stability conditions for such a beam

  3. Amorphous-crystalline transition in thermoelectric NbO2

    International Nuclear Information System (INIS)

    Music, Denis; Chen, Yen-Ting; Bliem, Pascal; Geyer, Richard W

    2015-01-01

    Density functional theory was employed to design enhanced amorphous NbO 2 thermoelectrics. The covalent-ionic nature of Nb–O bonding is identical in amorphous NbO 2 and its crystalline counterpart. However, the Anderson localisation occurs in amorphous NbO 2 , which may affect the transport properties. We calculate a multifold increase in the absolute Seebeck coefficient for the amorphous state. These predictions were critically appraised by measuring the Seebeck coefficient of sputtered amorphous and crystalline NbO 2 thin films with the identical short-range order. The first-order phase transition occurs at approximately 550 °C, but amorphous NbO 2 possesses enhanced transport properties at all temperatures. Amorphous NbO 2 , reaching  −173 μV K −1 , exhibits up to a 29% larger absolute Seebeck coefficient value, thereby validating the predictions. (paper)

  4. Control of the Accumulation of Non-Process Elements in Pulp Mills with Bleach Filtrate Reuse: A Chemical Equilibrium Approach to Predicting the Partitioning of Metals in Pulp Mill and Bleach Plant Streams

    Energy Technology Data Exchange (ETDEWEB)

    Frederick, W.J. Jr.; Rudie, A.W.; Schmidl, G.W.; Sinquefield, S.A.; Rorrer, G.L.; Laver, M.L.; Yantasee, W.; Ming, D.

    2000-08-01

    The overall goal of this project was to develop fundamental, experimentally based methods for predicting the solubility or organic and inorganic matter and their interactions in recycled effluent from kraft pulp mills and bleach plants. This included: characterizing the capacity of wood pulp and dissolved organic matter to bind metal ions, developing a thermodynamic database of properties needed to describe the solubility of inorganic matter in pulp mill streams, incorporation of the database into equilibrium calculation software for predicting the solubility of the metals of interest, and evaluating its capability to predict the distribution of the metals between pulp fibers, inorganic precipitates, and solution.

  5. Charge-density study of crystalline beryllium

    Energy Technology Data Exchange (ETDEWEB)

    Stewart, R F [Carnegie-Mellon Univ., Pittsburgh, Pa. (USA). Dept. of Chemistry

    1977-01-01

    The X-ray structure factors for crystalline beryllium measured by Brown (Phil. Mag. (1972), 26, 1377) have been analyzed with multipole deformation functions for charge-density information. Single exponential radial functions were used for the valence charge density. A valence monopole plus the three harmonics, P/sup 3//sub 5/(cos theta) sin 3phi, P/sub 6/(cos theta) and P/sup 3//sub 7/(cos theta) sin 3phi, provide a least-squares fit to the data with Rsub(w)=0.0081. The superposition of these density functions describes a bonding charge density between Be atoms along the c axis through the tetrahedral vacancy. The results reported here are in qualitative agreement with a recent pseudo-potential calculation of metallic beryllium. The final residuals in the analysis are largest at high sin theta/lambda values. This suggests that core charge deformation is present and/or anharmonic motion of the nuclei is appreciable.

  6. Topological Crystalline Insulators and Dirac Octets in Anti-perovskites

    OpenAIRE

    Hsieh, Timothy H.; Liu, Junwei; Fu, Liang

    2014-01-01

    We predict a new class of topological crystalline insulators (TCI) in the anti-perovskite material family with the chemical formula A$_3$BX. Here the nontrivial topology arises from band inversion between two $J=3/2$ quartets, which is described by a generalized Dirac equation for a "Dirac octet". Our work suggests that anti-perovskites are a promising new venue for exploring the cooperative interplay between band topology, crystal symmetry and electron correlation.

  7. ir overtone spectrum of the vibrational soliton in crystalline acetanilide

    International Nuclear Information System (INIS)

    Scott, A.C.; Gratton, E.; Shyamsunder, E.; Careri, G.

    1985-01-01

    The self-trapping (soliton) theory which was recently developed to account for the anomalous amide-I band at 1650 cm -1 in crystalline acetanilide (a model system for protein) has been extended to predict the anharmonicity constant of the overtone spectrum. These infrared-active overtones which have been detected at 3250, 4803, and 6304 cm -1 yield an anharmonicity constant that is in good agreement with the theory

  8. ir overtone spectrum of the vibrational soliton in crystalline acetanilide

    Science.gov (United States)

    Scott, A. C.; Gratton, E.; Shyamsunder, E.; Careri, G.

    1985-10-01

    The self-trapping (soliton) theory which was recently developed to account for the anomalous amide-I band at 1650 cm-1 in crystalline acetanilide (a model system for protein) has been extended to predict the anharmonicity constant of the overtone spectrum. These infrared-active overtones which have been detected at 3250, 4803, and 6304 cm-1 yield an anharmonicity constant that is in good agreement with the theory.

  9. Electronic computer prediction of properties of binary refractory transition metal compounds on the base of their simplificated electronic structure

    International Nuclear Information System (INIS)

    Kutolin, S.A.; Kotyukov, V.I.

    1979-01-01

    An attempt is made to obtain calculation equations of macroscopic physico-chemical properties of transition metal refractory compounds (density, melting temperature, Debye characteristic temperature, microhardness, standard formation enthalpy, thermo-emf) using the method of the regression analysis. Apart from the compound composition the argument of the regression equation is the distribution of electron bands of d-transition metals, created by the energy electron distribution in the simplified zone structure of transition metals and approximated by Chebishev polynoms, by the position of Fermi energy on the map of distribution of electron band energy depending upon the value of quasi-impulse, multiple to the first, second and third Brillouin zone for transition metals. The maximum relative error of the regressions obtained as compared with the literary data is 15-20 rel.%

  10. Assessment of trace metals pollution in estuarine sediments using SEM-AVS and ERM-ERL predictions.

    Science.gov (United States)

    Garcia, Carlos Alexandre Borges; Passos, Elisangela de Andrade; Alves, José do Patrocínio Hora

    2011-10-01

    This paper presents the distributions of the investigation of trace metals geochemistry in surface sediments of the Sergipe river estuary, northeast Brazil. Analyses were carried out by Flame or electrothermal atomic absorption spectrometry (FAAS or ETAAS). Principal component analysis was applied to results to identify any groupings among the different sampling sites. In order to determine the extent of contamination, taking into account natural variability within the region, metal concentrations were normalized relative to aluminium. Cr, Cu, Ni and Zn contamination was observed in sediments from the area receiving highest inputs of domestic wastes, while cadmium contamination occurred in sediments from the region affected by highest inflows of industrial effluents. Possible toxicity related to these metals was examined using the relationship simultaneously extracted metals/acid volatile sulfide and by comparing sediment chemical data with sediment quality guidelines ERL-ERM values. Results obtained using the two methods were in agreement and indicated that adverse effects on aquatic biota should rarely occur.

  11. Ultra-stiff metallic glasses through bond energy density design.

    Science.gov (United States)

    Schnabel, Volker; Köhler, Mathias; Music, Denis; Bednarcik, Jozef; Clegg, William J; Raabe, Dierk; Schneider, Jochen M

    2017-07-05

    The elastic properties of crystalline metals scale with their valence electron density. Similar observations have been made for metallic glasses. However, for metallic glasses where covalent bonding predominates, such as metalloid metallic glasses, this relationship appears to break down. At present, the reasons for this are not understood. Using high energy x-ray diffraction analysis of melt spun and thin film metallic glasses combined with density functional theory based molecular dynamics simulations, we show that the physical origin of the ultrahigh stiffness in both metalloid and non-metalloid metallic glasses is best understood in terms of the bond energy density. Using the bond energy density as novel materials design criterion for ultra-stiff metallic glasses, we are able to predict a Co 33.0 Ta 3.5 B 63.5 short range ordered material by density functional theory based molecular dynamics simulations with a high bond energy density of 0.94 eV Å -3 and a bulk modulus of 263 GPa, which is 17% greater than the stiffest Co-B based metallic glasses reported in literature.

  12. Radionuclide migration in crystalline rock fractures

    International Nuclear Information System (INIS)

    Hoelttae, P.

    2002-01-01

    Crystalline rock has been considered as a host medium for the repository of high radioactive spent nuclear fuel in Finland. The geosphere will act as an ultimate barrier retarding the migration of radionuclides to the biosphere if they are released through the technical barriers. Radionuclide transport is assumed to take place along watercarrying fractures, and retardation will occur both in the fracture and within the rock matrix. To be able to predict the transport and retardation of radionuclides in rock fractures and rock matrices, it is essential to understand the different phenomena involved. Matrix diffusion has been indicated to be an important mechanism, which will retard the transport of radionuclides in rock fractures. Both dispersion and matrix diffusion are processes, which can have similar influences on solute breakthrough curves in fractured crystalline rock. In this work, the migration of radionuclides in crystalline rock fractures was studied by means of laboratory scale column methods. The purpose of the research was to gain a better understanding of various phenomena - particularly matrix diffusion - affecting the transport and retardation behaviour of radionuclides in fracture flow. Interaction between radionuclides and the rock matrix was measured in order to test the compatibility of experimental retardation parameters and transport models used in assessing the safety of underground repositories for spent nuclear fuel. Rock samples of mica gneiss and of unaltered, moderately altered and strongly altered tonalite represented different rock features and porosities offering the possibility to determine experimental boundary limit values for parameters describing both the transport and retardation of radionuclides and rock matrix properties. The dominant matrix diffusion behaviour was demonstrated in porous ceramic column and gas diffusion experiments. Demonstration of the effects of matrix diffusion in crystalline rock fracture succeeded for the

  13. Investigation of soil properties influence on the heavy metals sorption by plants and possibilities for prediction of their bioaccumulation by response surface methodology

    Directory of Open Access Journals (Sweden)

    Veličković Zlate

    2016-01-01

    Full Text Available The aim of this study was to determine soil properties influence on the heavy metals sorption by vegetables which are used in the diet and possibilities for prediction of their bioaccumulation by response surface methodology (RSM. Lettuce was used as biosorbent, and cadmium (Cd and lead (Pb were used as contaminants. Lettuce is grown on compost (previously contaminated with different concentrations of Cd and Pb which pH was adjusted with different amounts of NPK fertilizers. The content of heavy metals was determined by ICP-MS. Results showed that Cd content in lettuce was below the toxic values, but Pb concentration was above allowable, which indicates that limit value for Pb is not set in accordance with the food safety regulations. It was found that the heavy metals accumulation in plants depends not only on its content in the soil, but also on the plant affinity to the specific metal, and the individual or the interactive effects of different soil properties. Through the transfer factor it was found that lettuce has a much higher affinity to Cd in relation to Pb. RSM has proved to be very good for the examination of a large number of variables with a small number of experiments.

  14. Geofractionation of heavy metals and application of indices for pollution prediction in paddy field soil of Tumpat, Malaysia.

    Science.gov (United States)

    Sow, Ai Yin; Ismail, Ahmad; Zulkifli, Syaizwan Zahmir

    2013-12-01

    The present study investigates the concentration of Pb, Cd, Ni, Zn, and Cu in the paddy field soils collected from Tumpat, Kelantan. Soil samples were treated with sequential extraction to distinguish the anthropogenic and lithogenic origin of Pb, Cd, Ni, Zn, and Cu. ELFE and oxidizable-organic fractions were detected as the lowest accumulation of Pb, Cd, Ni, Zn, and Cu. Therefore, all the heavy metals examined were concentrated, particularly in resistant fraction, indicating that those heavy metals occurred and accumulated in an unavailable form. The utilization of agrochemical fertilizers and pesticides might not elevate the levels of heavy metals in the paddy field soils. In comparison, the enrichment factor and geoaccumulation index for Pb, Cd, Ni, Zn, and Cu suggest that these heavy metals have the potential to cause environmental risk, although they present abundance in resistant fraction. Therefore, a complete study should be conducted based on the paddy cycle, which in turn could provide a clear picture of heavy metals distribution in the paddy field soils.

  15. Facile "modular assembly" for fast construction of a highly oriented crystalline MOF nanofilm.

    Science.gov (United States)

    Xu, Gang; Yamada, Teppei; Otsubo, Kazuya; Sakaida, Shun; Kitagawa, Hiroshi

    2012-10-10

    The preparation of crystalline, ordered thin films of metal-organic frameworks (MOFs) will be a critical process for MOF-based nanodevices in the future. MOF thin films with perfect orientation and excellent crystallinity were formed with novel nanosheet-structured components, Cu-TCPP [TCPP = 5,10,15,20-tetrakis(4-carboxyphenyl)porphyrin], by a new "modular assembly" strategy. The modular assembly process involves two steps: a "modularization" step is used to synthesize highly crystalline "modules" with a nanosized structure that can be conveniently assembled into a thin film in the following "assembly" step. With this method, MOF thin films can easily be set up on different substrates at very high speed with controllable thickness. This new approach also enabled us to prepare highly oriented crystalline thin films of MOFs that cannot be prepared in thin-film form by traditional techniques.

  16. Applications of the KKR-DCA: A Finite-Temperature Density Functional Theory to Predict Chemical Short-Range Order Effects in Disordered Metallic Alloys

    Science.gov (United States)

    Biava, D. A.; Johnson, D. D.

    2009-03-01

    Short-range order (SRO) is ubiquitous in metallic alloys, affecting changes in their electronic, thermodynamic, mechanical, magnetic, and structural properties. For example, SRO is responsible for the yield-strength anomalies observed in Cu-Al at high temperatures, i.e., the materials is more resistant to dislocation motion at high temperature than it is at room temperature. Within the Korringa-Kohn-Rostorker (KKR) electronic-structure method, we present results using the dynamical cluster approximations (DCA) to obtain the temperature-dependent SRO in disordered alloys. We obtain the KKR-DCA SRO energetics versus local neighbor SRO parameters and minimize it at fixed temperature to predict the SRO. We show that the calculated SRO at fixed temperature compares well with available experimental results, and then correlate the results to the electronic structure. We discuss how an accurate analytic estimate can be made for the SRO in most metals due to the dependence of the grand potential on SRO.

  17. Predicted energy densitites for nickel-hydrogen and silver-hydrogen cells embodying metallic hydrides for hydrogen storage

    Science.gov (United States)

    Easter, R. W.

    1974-01-01

    Simplified design concepts were used to estimate gravimetric and volumetric energy densities for metal hydrogen battery cells for assessing the characteristics of cells containing metal hydrides as compared to gaseous storage cells, and for comparing nickel cathode and silver cathode systems. The silver cathode was found to yield superior energy densities in all cases considered. The inclusion of hydride forming materials yields cells with very high volumetric energy densities that also retain gravimetric energy densities nearly as high as those of gaseous storage cells.

  18. Qualification of multi-crystalline silicon wafers by optical imaging for industrial use

    Energy Technology Data Exchange (ETDEWEB)

    Janssen, G.J.M.; Van der Borg, N.J.C.M.; Manshanden, P.; De Bruijne, M.; Bende, E.E. [ECN Solar Energy, Petten (Netherlands)

    2012-09-15

    We have developed a method to qualify multi-crystalline silicon (mc-Si) wafers that are being used in a production process. An optical image of an etched wafer is made. This etching can be a standard industrial acid etching for mc-Si wafers as is commonly used for saw damage removal and simultaneous iso-texturing. Digital image processing is then applied to identify the number of dislocations and their distribution over the wafer. This information is used as input for a cell performance prediction model, where the performance is characterized by the open circuit voltage (Voc) or the efficiency. The model can include various levels of sophistication, i.e. from using an average density of dislocations to the full spatial resolution of the dislocations in a 2D simulation that includes also the metallization pattern on the cell. The predicted performance is then evaluated against pre-selected criteria. The possibility to apply this optical qualification method in an initial stage in the production enables early rejection of the wafers, further tailoring of the cell production process or identification of instabilities in the production process.

  19. Troubles in the systematic prediction of transition metal thermochemistry with contemporary out-of-the-box methods

    KAUST Repository

    Minenkov, Yury; Chermak, Edrisse; Cavallo, Luigi

    2016-01-01

    (MUE lower 2.0 kcal/mol). Problems started with group 4 metals (Ti and Zr). Best performer for Zr complexes with a MUE of 1.8 kcal/mol, PBE0-D3, provides a MUE larger than 8 kcal/mol for Ti. DLPNO-CCSD(T) provides a reasonable MUE of 3.3 kcal/mol for Ti

  20. Industrial PVD metallization for high efficiency crystalline silicon solar cells

    OpenAIRE

    Nekarda, J.; Reinwand, D.; Grohe, A.; Hartmann, P.; Preu, R.; Trassl, R.; Wieder, S.

    2009-01-01

    In this paper we present first results concerning different thermal evaporation processes for thin aluminum layers, which are carried out on a pilot system with a throughput of up to 540 wafers/h (156x156 mm2). To qualify the processes the deposited aluminum layers were evaluated with respect to homogeneity and conductivity. Additionally the effect of the different processes on the passivation quality of a thermally grown 100 nm thick SiO 2 was analyzed by means of lifetime measurements, indi...

  1. A Single Crystalline Porphyrinic Titanium MetalOrganic Framework

    Science.gov (United States)

    2015-04-28

    radius is considered (Fig. S8†). PCN-22 was obtained as dark red crystals (Fig. 1a). The diffuse reectance UV -vis spectrum of PCN-22 shows a broad range...Gas sorption measurements were conducted on a Micro- metritics ASAP 2020 system. Energy dispersive X-ray spectros - copy was carried out by JEOL JSM...40 and 120 minutes respectively. The samples were analyzed with HPLC (Shimadzu HPLC System with LC-20AD pump, SIL-20A Autoinjector and SPD-20A UV -vis

  2. Discrete time-crystalline order in black diamond

    Science.gov (United States)

    Zhou, Hengyun; Choi, Soonwon; Choi, Joonhee; Landig, Renate; Kucsko, Georg; Isoya, Junichi; Jelezko, Fedor; Onoda, Shinobu; Sumiya, Hitoshi; Khemani, Vedika; von Keyserlingk, Curt; Yao, Norman; Demler, Eugene; Lukin, Mikhail D.

    2017-04-01

    The interplay of periodic driving, disorder, and strong interactions has recently been predicted to result in exotic ``time-crystalline'' phases, which spontaneously break the discrete time-translation symmetry of the underlying drive. Here, we report the experimental observation of such discrete time-crystalline order in a driven, disordered ensemble of 106 dipolar spin impurities in diamond at room-temperature. We observe long-lived temporal correlations at integer multiples of the fundamental driving period, experimentally identify the phase boundary and find that the temporal order is protected by strong interactions; this order is remarkably stable against perturbations, even in the presence of slow thermalization. Our work opens the door to exploring dynamical phases of matter and controlling interacting, disordered many-body systems.

  3. Chaotic Fluid Mixing in Crystalline Sphere Arrays

    Science.gov (United States)

    Turuban, Regis; Lester, Daniel; Meheust, Yves; Le Borgne, Tanguy

    2017-11-01

    We study the Lagrangian dynamics of steady 3D Stokes flow over simple cubic (SC) and body-centered cubic (BCC) lattices of close-packed spheres, and uncover the mechanisms governing chaotic mixing. Due to the cusp-shaped sphere contacts, the topology of the skin friction field is fundamentally different to that of continuous (non-granular) media (e.g. open pore networks), with significant implications for fluid mixing. Weak symmetry breaking of the flow orientation with respect to the lattice symmetries imparts a transition from regular to strong chaotic mixing in the BCC lattice, whereas the SC lattice only exhibits weak mixing. Whilst the SC and BCC lattices share the same symmetry point group, these differences are explained in terms of their space groups, and we find that a glide symmetry of the BCC lattice generates chaotic mixing. These insights are used to develop accurate predictions of the Lyapunov exponent distribution over the parameter space of mean flow orientation, and point to a general theory of mixing and dispersion based upon the inherent symmetries of arbitrary crystalline structures. The authors acknowledge the support of ERC project ReactiveFronts (648377).

  4. Chaotic Fluid Mixing in Crystalline Sphere Arrays

    Science.gov (United States)

    Turuban, R.; Lester, D. R.; Le Borgne, T.; Méheust, Y.

    2017-12-01

    We study the Lagrangian dynamics of steady 3D Stokes flow over simple cubic (SC) and body-centered cubic (BCC) lattices of close-packed spheres, and uncover the mechanisms governing chaotic mixing. Due to the cusp-shaped sphere contacts, the topology of the skin friction field is fundamentally different to that of continuous (non-granular) media (e.g. open pore networks), with significant implications for fluid mixing. Weak symmetry breaking of the flow orientation with respect to the lattice symmetries imparts a transition from regular to strong chaotic mixing in the BCC lattice, whereas the SC lattice only exhibits weak mixing. Whilst the SC and BCC lattices share the same symmetry point group, these differences are explained in terms of their space groups, and we find that a glide symmetry of the BCC lattice generates chaotic mixing. These insight are used to develop accurate predictions of the Lyapunov exponent distribution over the parameter space of mean flow orientation, and point to a general theory of mixing and dispersion based upon the inherent symmetries of arbitrary crystalline structures.

  5. Crystalline silicotitanate gate review analysis

    International Nuclear Information System (INIS)

    Schlahta, S.N.; Carreon, R.; Gentilucci, J.A.

    1997-11-01

    Crystalline silicotitanate (CST) is an ion-exchange method for removing radioactive cesium from tank waste to allow the separation of the waste into high- and low-level fractions. The CST, originally developed Sandia National Laboratories personnel in association with Union Oil Products Corporation, has both a high affinity and selectivity for sorbing cesium-137 from highly alkaline or acidic solutions. For several years now, the U.S. Department of Energy has funded work to investigate applying CST to large-scale removal of cesium-137 from radioactive tank wastes. In January 1997, an expert panel sponsored by the Tanks Focus Area met to review the current state of the technology and to determine whether it was ready for routine use. The review also sought to identify any technical issues that must be resolved or additional CST development that must occur before full implementation by end-users. The CST Gate Review Group concluded that sufficient work has been done to close developmental work on CST and turn the remaining site-specific tasks over to the users. This report documents the review group''s findings, issues, concerns, and recommendations as well as responses from the Tanks Focus Area expert staff to specific pretreatment and immobilization issues

  6. Preliminary Empirical Models for Predicting Shrinkage, Part Geometry and Metallurgical Aspects of Ti-6Al-4V Shaped Metal Deposition Builds

    Science.gov (United States)

    Escobar-Palafox, Gustavo; Gault, Rosemary; Ridgway, Keith

    2011-12-01

    Shaped Metal Deposition (SMD) is an additive manufacturing process which creates parts layer by layer by weld depositions. In this work, empirical models that predict part geometry (wall thickness and outer diameter) and some metallurgical aspects (i.e. surface texture, portion of finer Widmanstätten microstructure) for the SMD process were developed. The models are based on an orthogonal fractional factorial design of experiments with four factors at two levels. The factors considered were energy level (a relationship between heat source power and the rate of raw material input.), step size, programmed diameter and travel speed. The models were validated using previous builds; the prediction error for part geometry was under 11%. Several relationships between the factors and responses were identified. Current had a significant effect on wall thickness; thickness increases with increasing current. Programmed diameter had a significant effect on percentage of shrinkage; this decreased with increasing component size. Surface finish decreased with decreasing step size and current.

  7. Preliminary Empirical Models for Predicting Shrinkage, Part Geometry and Metallurgical Aspects of Ti-6Al-4V Shaped Metal Deposition Builds

    International Nuclear Information System (INIS)

    Escobar-Palafox, Gustavo; Gault, Rosemary; Ridgway, Keith

    2011-01-01

    Shaped Metal Deposition (SMD) is an additive manufacturing process which creates parts layer by layer by weld depositions. In this work, empirical models that predict part geometry (wall thickness and outer diameter) and some metallurgical aspects (i.e. surface texture, portion of finer Widmanstätten microstructure) for the SMD process were developed. The models are based on an orthogonal fractional factorial design of experiments with four factors at two levels. The factors considered were energy level (a relationship between heat source power and the rate of raw material input.), step size, programmed diameter and travel speed. The models were validated using previous builds; the prediction error for part geometry was under 11%. Several relationships between the factors and responses were identified. Current had a significant effect on wall thickness; thickness increases with increasing current. Programmed diameter had a significant effect on percentage of shrinkage; this decreased with increasing component size. Surface finish decreased with decreasing step size and current.

  8. CRYSTALLINE CERAMIC WASTE FORMS: REFERENCE FORMULATION REPORT

    Energy Technology Data Exchange (ETDEWEB)

    Brinkman, K.; Fox, K.; Marra, J.

    2012-05-15

    The research conducted in this work package is aimed at taking advantage of the long term thermodynamic stability of crystalline ceramics to create more durable waste forms (as compared to high level waste glass) in order to reduce the reliance on engineered and natural barrier systems. Durable ceramic waste forms that incorporate a wide range of radionuclides have the potential to broaden the available disposal options and to lower the storage and disposal costs associated with advanced fuel cycles. Assemblages of several titanate phases have been successfully demonstrated to incorporate radioactive waste elements, and the multiphase nature of these materials allows them to accommodate variation in the waste composition. Recent work has shown that they can be successfully produced from a melting and crystallization process. The objective of this report is to explain the design of ceramic host systems culminating in a reference ceramic formulation for use in subsequent studies on process optimization and melt property data assessment in support of FY13 melter demonstration testing. The waste stream used as the basis for the development and testing is a combination of the projected Cs/Sr separated stream, the Trivalent Actinide - Lanthanide Separation by Phosphorous reagent Extraction from Aqueous Komplexes (TALSPEAK) waste stream consisting of lanthanide fission products, the transition metal fission product waste stream resulting from the transuranic extraction (TRUEX) process, and a high molybdenum concentration with relatively low noble metal concentrations. In addition to the combined CS/LN/TM High Mo waste stream, variants without Mo and without Mo and Zr were also evaluated. Based on the results of fabricating and characterizing several simulated ceramic waste forms, two reference ceramic waste form compositions are recommended in this report. The first composition targets the CS/LN/TM combined waste stream with and without Mo. The second composition targets

  9. Effects of Carbonyl Bond and Metal Cluster Dissociation and Evaporation Rates on Predictions of Nanotube Production in HiPco

    Science.gov (United States)

    Scott, Carl D.; Smalley, Richard E.

    2002-01-01

    The high-pressure carbon monoxide (HiPco) process for producing single-wall carbon nanotubes (SWNT) uses iron pentacarbonyl as the source of iron for catalyzing the Boudouard reaction. Attempts using nickel tetracarbonyl led to no production of SWNTs. This paper discusses simulations at a constant condition of 1300 K and 30 atm in which the chemical rate equations are solved for different reaction schemes. A lumped cluster model is developed to limit the number of species in the models, yet it includes fairly large clusters. Reaction rate coefficients in these schemes are based on bond energies of iron and nickel species and on estimates of chemical rates for formation of SWNTs. SWNT growth is measured by the co-formation of CO2. It is shown that the production of CO2 is significantly greater for FeCO due to its lower bond energy as compared with that ofNiCO. It is also shown that the dissociation and evaporation rates of atoms from small metal clusters have a significant effect on CO2 production. A high rate of evaporation leads to a smaller number of metal clusters available to catalyze the Boudouard reaction. This suggests that if CO reacts with metal clusters and removes atoms from them by forming MeCO, this has the effect of enhancing the evaporation rate and reducing SWNT production. The study also investigates some other reactions in the model that have a less dramatic influence.

  10. Accuracy of dielectric-dependent hybrid functionals in the prediction of optoelectronic properties of metal oxide semiconductors: a comprehensive comparison with many-body GW and experiments

    Science.gov (United States)

    Gerosa, M.; E Bottani, C.; Di Valentin, C.; Onida, G.; Pacchioni, G.

    2018-01-01

    Understanding the electronic structure of metal oxide semiconductors is crucial to their numerous technological applications, such as photoelectrochemical water splitting and solar cells. The needed experimental and theoretical knowledge goes beyond that of pristine bulk crystals, and must include the effects of surfaces and interfaces, as well as those due to the presence of intrinsic defects (e.g. oxygen vacancies), or dopants for band engineering. In this review, we present an account of the recent efforts in predicting and understanding the optoelectronic properties of oxides using ab initio theoretical methods. In particular, we discuss the performance of recently developed dielectric-dependent hybrid functionals, providing a comparison against the results of many-body GW calculations, including G 0 W 0 as well as more refined approaches, such as quasiparticle self-consistent GW. We summarize results in the recent literature for the band gap, the band level alignment at surfaces, and optical transition energies in defective oxides, including wide gap oxide semiconductors and transition metal oxides. Correlated transition metal oxides are also discussed. For each method, we describe successes and drawbacks, emphasizing the challenges faced by the development of improved theoretical approaches. The theoretical section is preceded by a critical overview of the main experimental techniques needed to characterize the optoelectronic properties of semiconductors, including absorption and reflection spectroscopy, photoemission, and scanning tunneling spectroscopy (STS).

  11. Development of a neural network model to predict distortion during the metal forming process by line heating

    OpenAIRE

    Pinzón, César; Plazaola, Carlos; Banfield, Ilka; Fong, Amaly; Vega, Adán

    2013-01-01

    In order to achieve automation of the plate forming process by line heating, it is necessary to know in advance the deformation to be obtained under specific heating conditions. Currently, different methods exist to predict deformation, but these are limited to specific applications and most of them depend on the computational capacity so that only simple structures can be analyzed. In this paper, a neural network model that can accurately predict distortions produced during the plate forming...

  12. Metallic ureteral stents in malignant ureteral obstruction: short-term results and radiological features predicting stent failure in patients with non-urological malignancies.

    Science.gov (United States)

    Chow, Po-Ming; Hsu, Jui-Shan; Wang, Shuo-Meng; Yu, Hong-Jheng; Pu, Yeong-Shiau; Liu, Kao-Lang

    2014-06-01

    To provide short-term result of the metallic ureteral stent in patients with malignant ureteral obstruction and identify radiological findings predicting stent failure. The records of all patients with non-urological malignant diseases who have received metallic ureteral stents from July 2009 to March 2012 for ureteral obstruction were reviewed. Stent failure was detected by clinical symptoms and imaging studies. Survival analysis was used to estimate patency rates and factors predicting stent failure. A total of 74 patients with 130 attempts of stent insertion were included. A total of 113 (86.9 %) stents were inserted successfully and 103 (91.2 %) achieved primary patency. After excluding cases without sufficient imaging data, 94 stents were included in the survival analysis. The median functional duration of the 94 stents was 6.2 months (range 3-476 days). Obstruction in abdominal ureter (p = 0.0279) and lymphatic metastasis around ureter (p = 0.0398) were risk factors for stent failure. The median functional durations of the stents for abdominal and pelvic obstructions were 4.5 months (range 3-263 days) and 6.5 months (range 4-476 days), respectively. The median durations of the stents with and without lymphatic metastasis were 5.3 months (range 4-398 days) and 7.8 months (range 31-476 days), respectively. Metallic ureteral stents are effective and safe in relieving ureteral obstructions resulting from non-urological malignancies, and abdominal ureteral obstruction and lymphatic metastasis around ureter were associated with shorter functional duration.

  13. Hydraulic testing in crystalline rock

    International Nuclear Information System (INIS)

    Almen, K.E.; Andersson, J.E.; Carlsson, L.; Hansson, K.; Larsson, N.A.

    1986-12-01

    Swedish Geolocical Company (SGAB) conducted and carried out single-hole hydraulic testing in borehole Fi 6 in the Finnsjoen area of central Sweden. The purpose was to make a comprehensive evaluation of different methods applicable in crystalline rocks and to recommend methods for use in current and scheduled investigations in a range of low hydraulic conductivity rocks. A total of eight different methods of testing were compared using the same equipment. This equipment was thoroughly tested as regards the elasticity of the packers and change in volume of the test section. The use of a hydraulically operated down-hole valve enabled all the tests to be conducted. Twelve different 3-m long sections were tested. The hydraulic conductivity calculated ranged from about 5x10 -14 m/s to 1x10 -6 m/s. The methods used were water injection under constant head and then at a constant rate-of-flow, each of which was followed by a pressure fall-off period. Water loss, pressure pulse, slug and drill stem tests were also performed. Interpretation was carried out using standard transient evaluation methods for flow in porous media. The methods used showed themselves to be best suited to specific conductivity ranges. Among the less time-consuming methods, water loss, slug and drill stem tests usually gave somewhat higher hydraulic conductivity values but still comparable to those obtained using the more time-consuming tests. These latter tests, however, provided supplementary information on hydraulic and physical properties and flow conditions, together with hydraulic conductivity values representing a larger volume of rock. (orig./HP)

  14. Unique Bond Breaking in Crystalline Phase Change Materials and the Quest for Metavalent Bonding.

    Science.gov (United States)

    Zhu, Min; Cojocaru-Mirédin, Oana; Mio, Antonio M; Keutgen, Jens; Küpers, Michael; Yu, Yuan; Cho, Ju-Young; Dronskowski, Richard; Wuttig, Matthias

    2018-05-01

    Laser-assisted field evaporation is studied in a large number of compounds, including amorphous and crystalline phase change materials employing atom probe tomography. This study reveals significant differences in field evaporation between amorphous and crystalline phase change materials. High probabilities for multiple events with more than a single ion detected per laser pulse are only found for crystalline phase change materials. The specifics of this unusual field evaporation are unlike any other mechanism shown previously to lead to high probabilities of multiple events. On the contrary, amorphous phase change materials as well as other covalently bonded compounds and metals possess much lower probabilities for multiple events. Hence, laser-assisted field evaporation in amorphous and crystalline phase change materials reveals striking differences in bond rupture. This is indicative for pronounced differences in bonding. These findings imply that the bonding mechanism in crystalline phase change materials differs substantially from conventional bonding mechanisms such as metallic, ionic, and covalent bonding. Instead, the data reported here confirm a recently developed conjecture, namely that metavalent bonding is a novel bonding mechanism besides those mentioned previously. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Predictive modeling, simulation, and optimization of laser processing techniques: UV nanosecond-pulsed laser micromachining of polymers and selective laser melting of powder metals

    Science.gov (United States)

    Criales Escobar, Luis Ernesto

    One of the most frequently evolving areas of research is the utilization of lasers for micro-manufacturing and additive manufacturing purposes. The use of laser beam as a tool for manufacturing arises from the need for flexible and rapid manufacturing at a low-to-mid cost. Laser micro-machining provides an advantage over mechanical micro-machining due to the faster production times of large batch sizes and the high costs associated with specific tools. Laser based additive manufacturing enables processing of powder metals for direct and rapid fabrication of products. Therefore, laser processing can be viewed as a fast, flexible, and cost-effective approach compared to traditional manufacturing processes. Two types of laser processing techniques are studied: laser ablation of polymers for micro-channel fabrication and selective laser melting of metal powders. Initially, a feasibility study for laser-based micro-channel fabrication of poly(dimethylsiloxane) (PDMS) via experimentation is presented. In particular, the effectiveness of utilizing a nanosecond-pulsed laser as the energy source for laser ablation is studied. The results are analyzed statistically and a relationship between process parameters and micro-channel dimensions is established. Additionally, a process model is introduced for predicting channel depth. Model outputs are compared and analyzed to experimental results. The second part of this research focuses on a physics-based FEM approach for predicting the temperature profile and melt pool geometry in selective laser melting (SLM) of metal powders. Temperature profiles are calculated for a moving laser heat source to understand the temperature rise due to heating during SLM. Based on the predicted temperature distributions, melt pool geometry, i.e. the locations at which melting of the powder material occurs, is determined. Simulation results are compared against data obtained from experimental Inconel 625 test coupons fabricated at the National

  16. Feeding patterns of migratory and non-migratory fourth instar larvae of two coexisting Chaoborus species in an acidic and metal contaminated lake: Importance of prey ingestion rate in predicting metal bioaccumulation

    Science.gov (United States)

    Croteau, M.-N.; Hare, L.; Marcoux, P.

    2003-01-01

    We studied diel variations in the feeding habits and migratory behaviors of two coexisting Chaoborus species in an acidic and metal contaminated lake (Lake Turcotte, QC, Canada). We found that although the zooplankton community was dominated by rotifers, both Chaoborus species fed mostly on chironomids and crustaceans despite the relatively low abundance of these prey types in the lake plankton. Chaoborus americanus larvae fed on those of Chaoborus punctipennis, but not vice versa. The non-migratory species (C. americanus) fed throughout the day and night whereas the migratory species (C. punctipennis) fed only at night while in the water column. The larger-bodied C. americanus consumed more prey and had a more diverse diet than did the smaller-bodied C. punctipennis. Differences in feeding habits between the Chaoborus species inhabiting Lake Turcotte (prey biomass, prey types) likely explain in part their ability to coexist. Attempts to predict Cd in the Chaoborus species using our measurements of Cd in their prey and their prey ingestion rates met with mixed success; although we correctly predicted higher Cd concentrations for C. americanus larvae than for C. punctipennis larvae, we under-predicted absolute Cd concentrations. We suggest that studies such as ours that are based on analyses of gut contents of larvae collected at intervals of 4h or longer likely underestimate prey ingestion rates.

  17. Photoemission study of electronic structure of the half-metallic ferromagnet Co3Sn2S2

    Science.gov (United States)

    Holder, M.; Dedkov, Yu. S.; Kade, A.; Rosner, H.; Schnelle, W.; Leithe-Jasper, A.; Weihrich, R.; Molodtsov, S. L.

    2009-05-01

    Surface electronic structure of polycrystalline and single-crystalline samples of the half-metallic ferromagnet Co3Sn2S2 was studied by means of angle-resolved and core-level photoemissions. The experiments were performed in temperature regimes both above and below a Curie temperature of 176.9 K. The spectroscopic results are compared to local-spin density approximation band-structure calculations for the bulk samples. It is found that the surface sensitive experimental data are generally reproduced by the bulk computation suggesting that the theoretically predicted half-metallic properties of Co3Sn2S2 are retained at the surface.

  18. "Silicon millefeuille": From a silicon wafer to multiple thin crystalline films in a single step

    Science.gov (United States)

    Hernández, David; Trifonov, Trifon; Garín, Moisés; Alcubilla, Ramon

    2013-04-01

    During the last years, many techniques have been developed to obtain thin crystalline films from commercial silicon ingots. Large market applications are foreseen in the photovoltaic field, where important cost reductions are predicted, and also in advanced microelectronics technologies as three-dimensional integration, system on foil, or silicon interposers [Dross et al., Prog. Photovoltaics 20, 770-784 (2012); R. Brendel, Thin Film Crystalline Silicon Solar Cells (Wiley-VCH, Weinheim, Germany 2003); J. N. Burghartz, Ultra-Thin Chip Technology and Applications (Springer Science + Business Media, NY, USA, 2010)]. Existing methods produce "one at a time" silicon layers, once one thin film is obtained, the complete process is repeated to obtain the next layer. Here, we describe a technology that, from a single crystalline silicon wafer, produces a large number of crystalline films with controlled thickness in a single technological step.

  19. The quest for crystalline ion beams

    CERN Document Server

    Schramm, U; Bussmann, M; Habs, D

    2002-01-01

    The phase transition of an ion beam into its crystalline state has long been expected to dramatically influence beam dynamics beyond the limitations of standard accelerator physics. Yet, although considerable improvement in beam cooling techniques has been made, strong heating mechanisms inherent to existing high-energy storage rings have prohibited the formation of the crystalline state in these machines up to now. Only recently, laser cooling of low-energy beams in the table-top rf quadrupole storage ring PAaul Laser cooLing Acceleration System (PALLAS) has lead to the experimental realization of crystalline beams. In this article, the quest for crystalline beams as well as their unique properties as experienced in PALLAS will be reviewed.

  20. Mechanical dispersion in fractured crystalline rock systems

    International Nuclear Information System (INIS)

    Lafleur, D.W.; Raven, K.G.

    1986-12-01

    This report compiles and evaluates the hydrogeologic parameters describing the flow of groundwater and transport of solutes in fractured crystalline rocks. This report describes the processes of mechanical dispersion in fractured crystalline rocks, and compiles and evaluates the dispersion parameters determined from both laboratory and field tracer experiments. The compiled data show that extrapolation of the reliable test results performed over intermediate scales (10's of m and 10's to 100's of hours) to larger spatial and temporal scales required for performance assessment of a nuclear waste repository in crystalline rock is not justified. The reliable measures of longitudinal dispersivity of fractured crystalline rock are found to range between 0.4 and 7.8 m

  1. Excimer fluorescence of liquid crystalline systems

    Science.gov (United States)

    Sakhno, Tamara V.; Khakhel, Oleg A.; Barashkov, Nikolay N.; Korotkova, Irina V.

    1996-04-01

    The method of synchronous scanning fluorescence spectroscopy shows a presence of dimers of pyrene in a polymeric matrix. The results suggest that excimer formation takes place with dimers in liquid crystalline systems.

  2. Syntheses, molecular and crystalline architectures, and ...

    Indian Academy of Sciences (India)

    Syntheses, molecular and crystalline architectures, and luminescence behaviour of terephthalate bridged heptacoordinated dinuclear lead(II) complexes containing a pentadentate N-donor Schiff base. SUBHASIS ROYa, SOMNATH CHOUBEYa, SUMITAVA KHANa, KISHALAY BHARa,. PARTHA MITRAb and BARINDRA ...

  3. Amorphous and Crystalline Particulates: Challenges and Perspectives in Drug Delivery.

    Science.gov (United States)

    Al-Obaidi, Hisham; Majumder, Mridul; Bari, Fiza

    2017-01-01

    Crystalline and amorphous dispersions have been the focus of academic and industrial research due to their potential role in formulating poorly water-soluble drugs. This review looks at the progress made starting with crystalline carriers in the form of eutectics moving towards more complex crystalline mixtures. It also covers using glassy polymers to maintain the drug as amorphous exhibiting higher energy and entropy. However, the amorphous form tends to recrystallize on storage, which limits the benefits of this approach. Specific interactions between the drug and the polymer may retard this spontaneous conversion of the amorphous drug. Some studies have shown that it is possible to maintain the drug in the amorphous form for extended periods of time. For the drug and the polymer to form a stable mixture they have to be miscible on a molecular basis. Another form of solid dispersions is pharmaceutical co-crystals, for which research has focused on understanding the chemistry, crystal engineering and physico-chemical properties. USFDA has issued a guidance in April 2013 suggesting that the co-crystals as a pharmaceutical product may be a reality; but just not yet! While some of the research is still oriented towards application of these carriers, understanding the mechanism by which drug-carrier miscibility occurs is also covered. Within this context is the use of thermodynamic models such as Flory-Huggins model with some examples of studies used to predict miscibility. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  4. Mesoporous metal oxides and processes for preparation thereof

    Energy Technology Data Exchange (ETDEWEB)

    Suib, Steven L.; Poyraz, Altug Suleyman

    2018-03-06

    A process for preparing a mesoporous metal oxide, i.e., transition metal oxide. Lanthanide metal oxide, a post-transition metal oxide and metalloid oxide. The process comprises providing an acidic mixture comprising a metal precursor, an interface modifier, a hydrotropic ion precursor, and a surfactant; and heating the acidic mixture at a temperature and for a period of time sufficient to form the mesoporous metal oxide. A mesoporous metal oxide prepared by the above process. A method of controlling nano-sized wall crystallinity and mesoporosity in mesoporous metal oxides. The method comprises providing an acidic mixture comprising a metal precursor, an interface modifier, a hydrotropic ion precursor, and a surfactant; and heating the acidic mixture at a temperature and for a period of time sufficient to control nano-sized wall crystallinity and mesoporosity in the mesoporous metal oxides. Mesoporous metal oxides and a method of tuning structural properties of mesoporous metal oxides.

  5. Electrochemical synthesis of highly crystalline copper nanowires

    International Nuclear Information System (INIS)

    Kaur, Amandeep; Gupta, Tanish; Kumar, Akshay; Kumar, Sanjeev; Singh, Karamjeet; Thakur, Anup

    2015-01-01

    Copper nanowires were fabricated within the pores of anodic alumina template (AAT) by template synthesis method at pH = 2.9. X-ray diffraction (XRD), scanning electron microscopy (SEM) and energy dispersive spectroscopy (EDS) were used to investigate the structure, morphology and composition of fabricated nanowires. These characterizations revealed that the deposited copper nanowires were highly crystalline in nature, dense and uniform. The crystalline copper nanowires are promising in application of future nanoelectronic devices and circuits

  6. Irradiation sterilization of semi-crystalline polymers

    International Nuclear Information System (INIS)

    Williams, J.; Dunn, T.; Stannett, V.

    1978-01-01

    A semi-crystalline polymer such as polypropylene, is sterilized by high energy irradiation, with the polymer containing a non-crystalline mobilizing additive which increases the free volume of the polymer, to prevent embrittlement of the polymer during and subsequent to the irradiation. The additive has a density of from 0.6 to 1.9 g/cm 3 and a molecular weight from 100 to 10,000 g/mole

  7. Measuring and predicting the dynamic effects of a confined thin metal plate pulse heated into the liquid-vapor regime

    International Nuclear Information System (INIS)

    Baxter, R.C.

    1977-01-01

    The dynamic response of a confined thin layer of lead heated rapidly and uniformly to a supercritical state was investigated. Lead targets 0.025 mm and 0.05 mm thick were contained between a thin titanium tamping layer and a thick layer of fused quartz with several different gap widths between the lead and the confining surfaces. After being heated by an electron beam for about 50 ns, lead specimens expanded to a state of approximately half liquid and half vapor. Measurements of the stress in the quartz and the velocity of the tamper produced by the expanding lead were compared with one dimensional hydrodynamic computer program predictions. Measured and predicted peak stresses in the quartz for no gaps were approximately 12 kilobars and agreed within one kilobar. Peak stresses decreased rapidly with gap size to values, at 0.02 mm gaps, of about one kilobar for the 0.025 mm lead targets and five kilobars for the 0.05 mm targets. These values were confirmed by measurements. Predictions and measurements of tamper velocity (momentum) were within 10% only when the lead and confining walls were in close contact. The observed velocities for even very small gaps were substantially below predictions. These differences are attributed primarily to separation of the liquid and vapor phases during the expansion

  8. Solution-phase synthesis of single-crystalline Fe3O4 magnetic nanobelts

    International Nuclear Information System (INIS)

    Li Lili; Chu Ying; Liu Yang; Wang Dan

    2009-01-01

    Single-crystalline Fe 3 O 4 nanobelt was first synthesized on a large scale by a facile and efficient hydrothermal process. The samples were characterized by transmission electron microscopy (TEM), X-ray diffraction (XRD), and vibrating sample magnetometer (VSM). The SAED pattern obtained from a typical individual nanobelt has a highly symmetrical dotted lattice, which reveals the single-crystalline nature of belt-like Fe 3 O 4 . The saturation magnetization of the Fe 3 O 4 nanobelt is higher than the wire, hollow sphere and octahedral structure. Such methods are easy and mild, and could synthesize other metal oxide in such experiment situation

  9. Predictive factors for the failure of endoscopic stent-in-stent self-expandable metallic stent placement to treat malignant hilar biliary obstruction.

    Science.gov (United States)

    Sugimoto, Mitsuru; Takagi, Tadayuki; Suzuki, Rei; Konno, Naoki; Asama, Hiroyuki; Watanabe, Ko; Nakamura, Jun; Kikuchi, Hitomi; Waragai, Yuichi; Takasumi, Mika; Sato, Yuki; Hikichi, Takuto; Ohira, Hiromasa

    2017-09-14

    To investigate the factors predictive of failure when placing a second biliary self-expandable metallic stents (SEMSs). This study evaluated 65 patients with an unresectable malignant hilar biliary obstruction who were examined in our hospital. Sixty-two of these patients were recruited to the study and divided into two groups: the success group, which consisted of patients in whom a stent-in-stent SEMS had been placed successfully, and the failure group, which consisted of patients in whom the stent-in-stent SEMS had not been placed successfully. We compared the characteristics of the patients, the stricture state of their biliary ducts, and the implemented endoscopic retrograde cholangiopancreatography (ERCP) procedures between the two groups. The angle between the target biliary duct stricture and the first implanted SEMS was significantly larger in the failure group than in the success group. There were significantly fewer wire or dilation devices (ERCP catheter, dilator, or balloon catheter) passing the first SEMS cell in the failure group than in the success group. The cut-off value of the angle predicting stent-in-stent SEMS placement failure was 49.7 degrees according to the ROC curve (sensitivity 91.7%, specificity 61.2%). Furthermore, the angle was significantly smaller in patients with wire or dilation devices passing the first SEMS cell than in patients without wire or dilation devices passing the first SEMS cell. A large angle was identified as a predictive factor for failure of stent-in-stent SEMS placement.

  10. Buried Volume Analysis for Propene Polymerization Catalysis Promoted by Group 4 Metals: a Tool for Molecular Mass Prediction

    KAUST Repository

    Falivene, Laura; Cavallo, Luigi; Talarico, Giovanni

    2015-01-01

    A comparison of the steric properties of homogeneous single site catalysts for propene polymerization using the percentage of buried volume (%VBur) as molecular descriptor is reported. The %VBur calculated on the neutral precursors of the active species seems to be a reliable tool to explain several experimental data related to the propene insertion and to the monomer chain transfer. Interestingly, a linear correlation between the buried volume calculated for a large set of neutral precursors and the energetic difference between propagation and termination steps calculated by DFT methods is found for Group 4 metal catalysts. The “master curves” derived for Ti, Zr and Hf confirm not only that the %VBur is an appropriate molecular descriptor for the systems considered but also that it could be used as tool for a large computational screening of new ligands.

  11. Buried Volume Analysis for Propene Polymerization Catalysis Promoted by Group 4 Metals: a Tool for Molecular Mass Prediction

    KAUST Repository

    Falivene, Laura

    2015-10-02

    A comparison of the steric properties of homogeneous single site catalysts for propene polymerization using the percentage of buried volume (%VBur) as molecular descriptor is reported. The %VBur calculated on the neutral precursors of the active species seems to be a reliable tool to explain several experimental data related to the propene insertion and to the monomer chain transfer. Interestingly, a linear correlation between the buried volume calculated for a large set of neutral precursors and the energetic difference between propagation and termination steps calculated by DFT methods is found for Group 4 metal catalysts. The “master curves” derived for Ti, Zr and Hf confirm not only that the %VBur is an appropriate molecular descriptor for the systems considered but also that it could be used as tool for a large computational screening of new ligands.

  12. Is the Factor-of-2 Rule Broadly Applicable for Evaluating the Prediction Accuracy of Metal-Toxicity Models?

    Science.gov (United States)

    Meyer, Joseph S; Traudt, Elizabeth M; Ranville, James F

    2018-01-01

    In aquatic toxicology, a toxicity-prediction model is generally deemed acceptable if its predicted median lethal concentrations (LC50 values) or median effect concentrations (EC50 values) are within a factor of 2 of their paired, observed LC50 or EC50 values. However, that rule of thumb is based on results from only two studies: multiple LC50 values for the fathead minnow (Pimephales promelas) exposed to Cu in one type of exposure water, and multiple EC50 values for Daphnia magna exposed to Zn in another type of exposure water. We tested whether the factor-of-2 rule of thumb also is supported in a different dataset in which D. magna were exposed separately to Cd, Cu, Ni, or Zn. Overall, the factor-of-2 rule of thumb appeared to be a good guide to evaluating the acceptability of a toxicity model's underprediction or overprediction of observed LC50 or EC50 values in these acute toxicity tests.

  13. Prediction and verification of creep behavior in metallic materials and components for the space shuttle thermal protection system

    Science.gov (United States)

    Davis, J. W.; Cramer, B. A.

    1976-01-01

    A method of analysis was developed for predicting permanent cyclic creep deflections in stiffened panel structures. This method uses creep equations based on cyclic tensile creep tests and a computer program to predict panel deflections as a function of mission cycle. Four materials were investigated - a titanium alloy (Ti-6Al-4V), a cobalt alloy (L605), and two nickel alloys (Rene'41 and TDNiCr). Steady-state and cyclic creep response data were obtained by testing tensile specimens fabricated from thin gage sheet (0.025 and 0.63 cm nominal). Steady-state and cyclic creep equations were developed which describe creep as a function of time, temperature and load. Tests were also performed on subsize (6.35 x 30.5 cm) rib and corrugation stiffened panels. These tests were used to correlate creep responses between elemental specimens and panels. The panel response was analyzed by use of a specially written computer program.

  14. Application of the strain energy for fatigue life prediction (LCF) of metals by the energy-based criterion

    International Nuclear Information System (INIS)

    Shahram Shahrooi; Ibrahim Henk Metselaar; Zainul Huda; Ghezavati, H.R.

    2009-01-01

    Full text: In this study, the plastic strain energy under multiaxial fatigue condition has been calculated in the cyclic plasticity models by the stress-strain hysteresis loops. Then, using the results of these models, the fatigue lives in energy-based fatigue model is predicted and compared to experimental data. Moreover, a weighting factor on shear plastic work is presented to decrease the life factors in the model fatigue. (author)

  15. On the Use of Maximum Force Criteria to Predict Localised Necking in Metal Sheets under Stretch-Bending

    Directory of Open Access Journals (Sweden)

    Domingo Morales-Palma

    2017-11-01

    Full Text Available The maximum force criteria and their derivatives, the Swift and Hill criteria, have been extensively used in the past to study sheet formability. Many extensions or modifications of these criteria have been proposed to improve necking predictions under only stretching conditions. This work analyses the maximum force principle under stretch-bending conditions and develops two different approaches to predict necking. The first is a generalisation of classical maximum force criteria to stretch-bending processes. The second approach is an extension of a previous work of the authors based on critical distance concepts, suggesting that necking of the sheet is controlled by the damage of a critical material volume located at the inner side of the sheet. An analytical deformation model is proposed to characterise the stretch-bending process under plane-strain conditions. Different parameters are considered, such as the thickness reduction, the gradient of variables through the sheet thickness, the thickness stress and the anisotropy of the material. The proposed necking models have been successfully applied to predict the failure in different materials, such as steel, brass and aluminium.

  16. Characterization of highly crystalline lead iodide nanosheets prepared by room-temperature solution processing

    Science.gov (United States)

    Frisenda, Riccardo; Island, Joshua O.; Lado, Jose L.; Giovanelli, Emerson; Gant, Patricia; Nagler, Philipp; Bange, Sebastian; Lupton, John M.; Schüller, Christian; Molina-Mendoza, Aday J.; Aballe, Lucia; Foerster, Michael; Korn, Tobias; Niño, Miguel Angel; Perez de Lara, David; Pérez, Emilio M.; Fernandéz-Rossier, Joaquín; Castellanos-Gomez, Andres

    2017-11-01

    Two-dimensional (2D) semiconducting materials are particularly appealing for many applications. Although theory predicts a large number of 2D materials, experimentally only a few of these materials have been identified and characterized comprehensively in the ultrathin limit. Lead iodide, which belongs to the transition metal halides family and has a direct bandgap in the visible spectrum, has been known for a long time and has been well characterized in its bulk form. Nevertheless, studies of this material in the nanometer thickness regime are rather scarce. In this article we demonstrate an easy way to synthesize ultrathin, highly crystalline flakes of PbI2 by precipitation from a solution in water. We thoroughly characterize the produced thin flakes with different techniques ranging from optical and Raman spectroscopy to temperature-dependent photoluminescence and electron microscopy. We compare the results to ab initio calculations of the band structure of the material. Finally, we fabricate photodetectors based on PbI2 and study their optoelectronic properties.

  17. Moessbauer investigation of static-disorder crystalline media. V. Hyperfine fields' dispersion in static-disordered crystalline media of tetragonal and trigonal iron germanates

    International Nuclear Information System (INIS)

    Constantinescu, S.

    2007-01-01

    The refined 57 Fe Moessbauer spectra of some static-disordered crystalline media (with melilite and Ca-gallate structure) evidenced observable electric and magnetic crystal field dispersions. It is the fifth in a series of papers published previously in the same journal on this subject. The data of crystalline hyperfine fields and their dispersion parameters have calculated using the modeling procedure given in a paper by Kaminskii, et al. published in 1986. The obtained values of the magnetic and quadrupole splitting parameters compared with to experimental data showed the possibility to predict the crystal fields' dispersion. (author)

  18. The prediction of creep damage in type 347 weld metal. Part I: the determination of material properties from creep and tensile tests

    International Nuclear Information System (INIS)

    Spindler, M.W.

    2005-01-01

    Calculations of creep damage under conditions of strain control are often carried out using either a time fraction approach or a ductility exhaustion approach. In the case of the time fraction approach the rupture strength is used to calculate creep damage, whereas creep ductility is used in the ductility exhaustion approach. In part I of this paper the methods that are used to determine these material properties are applied to some creep and constant strain rate tests on a Type 347 weld metal. In addition, new developments to the ductility exhaustion approach are described which give improved predictions of creep damage at failure in these tests. These developments use reverse modelling to determine the most appropriate creep damage model as a function of strain rate, stress and temperature. Hence, the new approach is no longer a ductility exhaustion approach but is a true creep damage model

  19. Prediction of the Sodium Void Reactivity in the Metal-fueled SFR Using the ENDF/B-VII.0 Library

    Energy Technology Data Exchange (ETDEWEB)

    Yun, Sunghwan; Lim, Jae-Yong [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2016-10-15

    The SVR (Sodium Void Reactivity) is one of the most important parameters in SFR (Sodium-cooled Fast Reactor) safety analysis. In this paper, to estimate the error of the SVR in metal-fueled SFR, three physics experiments named as BFS-75-1, BFS-109-2A, and BFS-84-1 were examined using recent cross-section library, ENDF/B-VII.0 and the MCNP code. In the MCNP6 calculation, two million histories/generation with 50 inactive/300 active generations are used with the continuous-energy ENDF/B-VII.0 library. We expect that accuracy of total cross-section of the sodium may play a dominant role in errors of SVRs at core peripheral and sodium plenum regions, whereas accuracy of capture cross-section of the sodium may play a dominant role for the results in errors of SVRs at core central region. In addition, capture cross-sections of the sodium in the ENDF/B-VII.0, the JEFF-3.2, and the JENDL-4.0 libraries show significant differences between each other, while total cross-sections of sodium in three libraries show good agreement.

  20. Predictive values of some atherogenic risk factors in young workers occupationally exposed to vinyl chloride and heavy metals

    Directory of Open Access Journals (Sweden)

    Aziza Abdel Azim Saad

    2017-01-01

    Full Text Available Traditional risk factors do not explain all of the risk for incident coronary heart disease (CHD events. Human susceptibility to atherosclerosis and consequently coronary heart disease is maximally exhibited when the environment is unfavorable, especially in workplace. Thus, the present work was undertaken to study the relation of lipoprotein (a to the other atherogenic risk factors in young workers occupationally exposed to vinyl chloride or some heavy metals by studying the effect of exposure to these agents on the lipid profiles, immunological parameters and the antioxidant defense enzyme system. The results of this study revealed that, in metalists, the cluster features of dyslipidemia, impairment in antioxidant defense mechanism and high levels of Lp (a, CICs, C3 and C4 represent unfortunate events on their cardiovascular system. In VCW, vinyl chloride metabolites caused severe oxidative stress reflected by impairment in the antioxidant defense accompanied by propagation of lipid peroxidation. Additionally, the elevated levels of Lp (a, CICs, C3 and C4 may point out to their role as atherogenic risk factors in those workers. In conclusion, young workers occupationally exposed to VC may be at high risk of developing cardiovascular disease in spite of having normolipidemia.

  1. Metal magnetic memory technique used to predict the fatigue crack propagation behavior of 0.45%C steel

    Energy Technology Data Exchange (ETDEWEB)

    Chongchong, Li [School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130 (China); National Key Lab for Remanufacturing, Academy of Armored Forces Engineering, Beijing 100072 (China); Lihong, Dong, E-mail: lihong.dong@126.com [National Key Lab for Remanufacturing, Academy of Armored Forces Engineering, Beijing 100072 (China); Haidou, Wang [National Key Lab for Remanufacturing, Academy of Armored Forces Engineering, Beijing 100072 (China); Guolu, Li [School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130 (China); Binshi, Xu [National Key Lab for Remanufacturing, Academy of Armored Forces Engineering, Beijing 100072 (China)

    2016-05-01

    Monitoring fatigue crack propagation behavior of ferromagnetic components is very important. In this paper, the tension–tension fatigue tests of center cracked tension (CCT) specimens were carried out; the variation regularity of both tangential and normal components of magnetic signals during fatigue process were investigated. The results showed that the initial abnormal signals which appeared at the notch were reversed after cyclic loading. The abnormal magnetic signals became more significant with the increase of fatigue cycles and reversed again after failure. The characteristic parameters, i.e., the peak value of tangential component, B{sub tp}, and maximum gradient value of normal component, K{sub m}, showed similar variation trends during the fatigue process, which can be divided into three different stages. An approximate linear relationship was found between the characteristic parameters and fatigue crack length 2a. The feasibility of predicting the fatigue crack propagation using the abnormal magnetic signals was discussed. What's more, the variation and distribution of the magnetic signals were also analyzed based on the theory of magnetic charge. - Highlights: • A novel and passive NDT method, i.e. MMMT method, is proposed. • Both tangential and normal components of magnetic signals were investigated. • The prediction of crack propagation by abnormal magnetic signals was discussed. • A linear relationship was found between the parameters and fatigue crack length 2a. • The parameters can be potentially used to evaluate the crack propagation state.

  2. Poorly crystalline hydroxyapatite: A novel adsorbent for enhanced fulvic acid removal from aqueous solution

    Science.gov (United States)

    Wei, Wei; Yang, Lei; Zhong, Wenhui; Cui, Jing; Wei, Zhenggui

    2015-03-01

    In this study, poorly crystalline hydroxyapatite (HAP) was developed as an efficient adsorbent for the removal of fulvic acid (FA) from aqueous solution. Surface functionality, crystallinity, and morphology of the synthetic adsorbent were studied by Fourier-transformation infrared (FT-IR) spectroscopy, powder X-ray diffraction (XRD) and transmission electron microscopy (TEM). The effects of various parameters such as crystallinity of adsorbent, contact time, adsorbent dosage, pH, initial adsorbate concentration, temperature, ionic strength and the presence of alkaline earth metal ions on FA adsorption were investigated. Results indicated that the nanosized HAP calcined at lower temperature was poorly crystalline (Xc = 0.23) and had better adsorption capacity for FA than those (Xc = 0.52, 0.86) calcined at higher temperature. FA removal was increased with increases of adsorbent dosage, temperature, ionic strength and the presence of alkali earth metal ions, but decreased as the pH increased. Kinetic studies showed that pseudo-second-order kinetic model better described the adsorption process. Equilibrium data were best described by Sips models, and the estimated maximum adsorption capacity of poorly crystalline HAP was 90.20 mg/g at 318 K, displaying higher efficiency for FA removal than previously reported adsorbents. FT-IR results revealed that FA adsorption over the adsorbent could be attributed to the surface complexation between the oxygen atom of functional groups of FA and calcium ions of HAP. Regeneration studies indicated that HAP could be recyclable for a long term. Findings of the present work highlight the potential for using poorly crystalline HAP nanoparticles as an effective and recyclable adsorbent for FA removal from aqueous solution.

  3. Experimentation and simulation of H.S.L.A. sheet metal bending bent pats behaviour's prediction during working life

    International Nuclear Information System (INIS)

    Avril, Ludovic

    2003-01-01

    A pulsed Nd-YAG laser is used to irradiate and alloy X30Cr13 stainless steel by surface melting, with incorporation of boron or hexagonal boron nitride (h-BN), and to obtain thick coatings: multiphase borided alloys or metal-ceramic composites. The metallographic analyses allow to determine the thickness for each coating (melting zone) and reveal characteristic solidification microstructures: planar front and cellular dendrites. Optical characteristics of the laser beam are measured: divergence, focal length spot radius and power distribution in the focal plane. Heat effect simulations are based on the finite difference modelling of the temporal progression of temperature distribution in the steel irradiated by scanning of the pulsed beam. Melting zone thickness is computed and progression of melting front during irradiation is simulated and so, a better description of the conditions of material incorporation by successive melting and solidifications becomes possible. The mechanical properties, elastic modulus and hardness, of the different coatings are determined from nano-indentation tests. Under optimal irradiation conditions, the hardness reaches 14 GPa for composite coating and 10 GPa for borided alloy, whereas that for untreated steel is 4 GPa. Friction and wear tests are systematically performed in a ball-on-disc configuration, at 25 C under various loads (1 to 10 N), then at 300 and 500 C under 2 N. At ambient temperature, the dry sliding on ruby ball of these two types of coatings is characterized by a reduced friction coefficient and a weak wear rate, compared with the untreated steel, revealing a very reinforced resistance towards adhesive and/or abrasive wear. On the other hand, their wear resistance is decreased from 300 C, in the spite of the significant lowering of friction coefficient. (author)

  4. Prediction and analysis of the underground climatic conditions and their cause in deep mechanized Canadian metal mines

    Energy Technology Data Exchange (ETDEWEB)

    Kocsis, C.; Hardcastle, S.G. [Natural Resources Canada, Sudbury, ON (Canada). CANMET Mining and Mineral Sciences Laboratories

    2010-07-01

    As mines in Canada become deeper, there is a growing need to prevent worker heat exposure. The cost of ventilation and refrigeration to control heat exposure in deep mines may be one of the key factors that determines whether existing mines can continue to be economic. Appropriate design of primary and auxiliary ventilation systems is important in order to eliminate unnecessary capital investment and increased operating costs. This paper presented the findings of a background study performed by CANMET Mining and Mineral Sciences Laboratories in which a generic climate model was used to predict the working conditions in a deep Canadian mine. The study examined the relative importance of the various heat sources/sinks and energy changes that occur as air descends 3,000 m into the mine and then travels to the working areas. The study showed that local factors influence actual workplace conditions more than increased depth. 6 refs., 3 tabs., 4 figs.

  5. Effects of the use of a flat wire electrode in gas metal arc welding and fuzzy logic model for the prediction of weldment shape profile

    Energy Technology Data Exchange (ETDEWEB)

    Karuthapandi, Sripriyan; Thyla, P. R. [PSG College of Technology, Coimbatore (India); Ramu, Murugan [Amrita University, Ettimadai (India)

    2017-05-15

    This paper describes the relationships between the macrostructural characteristics of weld beads and the welding parameters in Gas metal arc welding (GMAW) using a flat wire electrode. Bead-on-plate welds were produced with a flat wire electrode and different combinations of input parameters (i.e., welding current, welding speed, and flat wire electrode orientation). The macrostructural characteristics of the weld beads, namely, deposition, bead width, total bead width, reinforcement height, penetration depth, and depth of HAZ were investigated. A mapping technique was employed to measure these characteristics in various segments of the weldment zones. Results show that the use of a flat wire electrode improves the depth-to-width (D/W) ratio by 16.5 % on average compared with the D/W ratio when a regular electrode is used in GMAW. Furthermore, a fuzzy logic model was established to predict the effects of the use of a flat electrode on the weldment shape profile with varying input parameters. The predictions of the model were compared with the experimental results.

  6. Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials Using Force Field Calculations Based on Energy Decomposed Density Functional Theory.

    Science.gov (United States)

    Heinen, Jurn; Burtch, Nicholas C; Walton, Krista S; Fonseca Guerra, Célia; Dubbeldam, David

    2016-12-12

    For the design of adsorptive-separation units, knowledge is required of the multicomponent adsorption behavior. Ideal adsorbed solution theory (IAST) breaks down for olefin adsorption in open-metal site (OMS) materials due to non-ideal donor-acceptor interactions. Using a density-function-theory-based energy decomposition scheme, we develop a physically justifiable classical force field that incorporates the missing orbital interactions using an appropriate functional form. Our first-principles derived force field shows greatly improved quantitative agreement with the inflection points, initial uptake, saturation capacity, and enthalpies of adsorption obtained from our in-house adsorption experiments. While IAST fails to make accurate predictions, our improved force field model is able to correctly predict the multicomponent behavior. Our approach is also transferable to other OMS structures, allowing the accurate study of their separation performances for olefins/paraffins and further mixtures involving complex donor-acceptor interactions. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. Bio-based liquid crystalline polyesters

    Science.gov (United States)

    Wilsens, Carolus; Rastogi, Sanjay; Dutch Collaboration

    2013-03-01

    The reported thin-film polymerization has been used as a screening method in order to find bio-based liquid crystalline polyesters with convenient melting temperatures for melt-processing purposes. An in depth study of the structural, morphological and chemical changes occurring during the ongoing polycondensation reactions of these polymers have been performed. Structural and conformational changes during polymerization for different compositions have been followed by time resolved X-ray and Infrared spectroscopy. In this study, bio-based monomers such as vanillic acid and 2,5-furandicarboxylic acid are successfully incorporated in liquid crystalline polyesters and it is shown that bio-based liquid crystalline polymers with high aromatic content and convenient processing temperatures can be synthesized. Special thanks to the Dutch Polymer Institute for financial support

  8. Irreducible tensor operators and crystalline potentials

    International Nuclear Information System (INIS)

    Boutron, F.; Saint-James, D.

    1961-01-01

    It is often accepted that the effects of its neighbourhood on the quantum state of an ion A may be obtained by the model of the crystalline effective field approximation. Within this assumption Stevens has developed a method which provides equivalent operators that facilitate the calculation of the matrix elements of the crystalline field in a given multiplicity. This method has been extended here. We demonstrate that in the expansion of the crystalline field in powers of the electrons coordinates of the ion A - for electrons of the same sub-shell of A - only even terms can contribute. Equivalent operators and matrix elements, in a given multiplicity, are given for these development terms - up to order 6 - and for potential invariant by the operations of one of the thirty-two point-groups. (author) [fr

  9. Used fuel disposition in crystalline rocks

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Y. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Hadgu, Teklu [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Kalinina, Elena Arkadievna [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Jerden, James L. [Argonne National Lab. (ANL), Argonne, IL (United States); Copple, Jacqueline M. [Argonne National Lab. (ANL), Argonne, IL (United States); Cruse, T. [Argonne National Lab. (ANL), Argonne, IL (United States); Ebert, W. [Argonne National Lab. (ANL), Argonne, IL (United States); Buck, E. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Eittman, R. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Tinnacher, R. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Tournassat, Christophe. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Davis, J. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Viswanathan, H. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Chu, S. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Dittrich, T. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Hyman, F. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Karra, S. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Makedonska, N. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Reimus, P. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Zavarin, Mavrik [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Joseph, C. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2016-09-01

    The U.S. Department of Energy Office of Nuclear Energy, Office of Fuel Cycle Technology established the Used Fuel Disposition Campaign (UFDC) in fiscal year 2010 (FY10) to conduct the research and development (R&D) activities related to storage, transportation and disposal of used nuclear fuel and high level nuclear waste. The objective of the Crystalline Disposal R&D Work Package is to advance our understanding of long-term disposal of used fuel in crystalline rocks and to develop necessary experimental and computational capabilities to evaluate various disposal concepts in such media.

  10. Irradiation induced crystalline to amorphous transition

    International Nuclear Information System (INIS)

    Bourgoin, J.

    1980-01-01

    Irradiation of a crystalline solid with energetic heavy particles results in cascades of defects which, with increasing dose, overlap and form a continuous disordered layer. In semiconductors the physical properties of such disordered layers are found to be similar to those of amorphous layers produced by evaporation. It is shown in the case of silicon, that the transition from a disordered crystalline (X) layer to an amorphous (α) layer occurs when the Gibbs energy of the X phase and of the defects it contains becomes larger than the Gibbs energy of the α phase. (author)

  11. Electronic processes in non-crystalline materials

    CERN Document Server

    Mott, Nevill Francis

    2012-01-01

    Since the first edition of this highly successful book the field saw many great developments both in experimental and theoretical studies of electrical properties of non-crystalline solids. It became necessary to rewrite nearly the whole book, while the aims of the second edition remained the same: to set out the theoretical concepts, to test them by comparison with experiment for a wide variety of phenomena, and to apply them to non-crystalline materials. Sir Nevill Mott shared the1977 Nobel Prize for Physics, awarded for his research work in this field. The reissue of this book as part of th

  12. Crystalline misfit-angle implications for solid sliding

    International Nuclear Information System (INIS)

    Manini, Nicola; Braun, O.M.

    2011-01-01

    For the contact of two finite portions of interacting rigid crystalline surfaces, we compute the pinning energy barrier dependency on the misfit angle and contact area. This simple model allows us to investigate a broad contact-size and angular range, thus obtaining the statistical properties of the energy barriers opposing sliding for a single asperity. These data are used to generate the distribution of static frictional thresholds for the contact of polycrystals, as in dry or even lubricated friction. This distribution is used as the input of a master equation to predict the sliding properties of macroscopic contacts. -- Highlights: → The pinning energy barrier depends on the misfit angle and contact area. → We compute this dependence for a idealized rigid model. → We obtain a distribution of static frictional thresholds. → It is used as input of a master-equation model for macroscopic surfaces in contact. → Overall we predict a transition from stick-slip to smooth sliding.

  13. Impact of Zr metal and coking reactions on the ex-vessel source term predictions of CORCON/VANESA

    International Nuclear Information System (INIS)

    Lee, M.; Davis, R.E.; Khatib-Rahbar, M.

    1987-01-01

    During a core meltdown accident in a LWR, molten core materials (corium) could leave the reactor vessel and interact with concrete. In this paper, the impact of the zirconium content of the corium pool and the coking reaction on the release of fission products are quantified using CORCON/Mod2 and VANESA computer codes. Detailed calculations show that the total aerosol generation is proportional to the zirconium content of the corium pool. Among the twelve fission product groups treated by the VANESA code, CsI, Cs 2 O and Nb 2 O 5 are completely released over the course of the core/concrete interaction, while an insignificant quantity of Mo, Ru and ZrO 2 are predicted to be released. The release of BaO, SrO and Ce 2 O increase, while the releases of Te and La 2 O 3 are relatively unaffected by the Zr content of the corium pool. The impact of the coking reaction on the radionuclide release and aerosol production was found to be insignificant

  14. Advancements in n-type base crystalline silicon solar cells and their emergence in the photovoltaic industry.

    Science.gov (United States)

    ur Rehman, Atteq; Lee, Soo Hong

    2013-01-01

    The p-type crystalline silicon wafers have occupied most of the solar cell market today. However, modules made with n-type crystalline silicon wafers are actually the most efficient modules up to date. This is because the material properties offered by n-type crystalline silicon substrates are suitable for higher efficiencies. Properties such as the absence of boron-oxygen related defects and a greater tolerance to key metal impurities by n-type crystalline silicon substrates are major factors that underline the efficiency of n-type crystalline silicon wafer modules. The bi-facial design of n-type cells with good rear-side electronic and optical properties on an industrial scale can be shaped as well. Furthermore, the development in the industrialization of solar cell designs based on n-type crystalline silicon substrates also highlights its boost in the contributions to the photovoltaic industry. In this paper, a review of various solar cell structures that can be realized on n-type crystalline silicon substrates will be given. Moreover, the current standing of solar cell technology based on n-type substrates and its contribution in photovoltaic industry will also be discussed.

  15. Spin polarization of single-crystalline Co2MnSi films grown by PLD on GaAs(0 0 1)

    International Nuclear Information System (INIS)

    Wang, W.H.; Przybylski, M.; Kuch, W.; Chelaru, L.I.; Wang, J.; Lu, Y.F.; Barthel, J.; Kirschner, J.

    2005-01-01

    Single-crystalline Co 2 MnSi Heusler alloy films have been grown on GaAs(0 0 1) substrates by pulsed laser deposition. The best crystallographic quality has been achieved after deposition at 450 K. Spin-resolved photoemission measurements at BESSY reveal spin-resolved density of states that are in qualitative agreement with recent band structure calculations. The spin polarization of photoelectrons close to the Fermi level is found to be at most 12% at room temperature, in contrast to the predicted half-metallic behavior. We suggest that this discrepancy may be attributed to a non-magnetic surface region and/or partial chemical disorder in the Co 2 MnSi lattice

  16. Immunity induced by a broad class of inorganic crystalline materials is directly controlled by their chemistry

    NARCIS (Netherlands)

    G.R. Williams (Gareth); K. Fierens (Kaat); S.G. Preston (Stephen); A.C. Lunn; O. Rysnik (Oliwia); S. de Prijck (Sofie); M. Kool (Mirjam); H.C. Buckley (Hannah); B.N.M. Lambrecht (Bart); D. O'Hare (Dermot); J.M. Austyn (Jonathan)

    2014-01-01

    textabstractThere is currently no paradigm in immunology that enables an accurate prediction of how the immune system will respond to any given agent. Here we show that the immunological responses induced by members of a broad class of inorganic crystalline materials are controlled purely by their

  17. Capture of negative muons in magnesium oxides and crystalline modifications of phosphorus

    International Nuclear Information System (INIS)

    Zinov, V.G.; Kachalkin, A.K.; Nikityuk, L.N.; Pokrovskij, V.N.; Rybakov, V.N.; Yutlandov, I.A.

    1977-01-01

    The paper is aimed at comparing the structure of mesic K X-ray patterns of phosphorus in its crystalline modifications, comparing the structure of mesic X-ray patterns of magnesium and oxygen in compounds of MgO, MgO 2 , H 2 O and metallic magnesium, as well as comparison of propabilities of μ - atomic capture in magnesium oxides. By analyzing the mesic K X-ray patterns of red and white phosphorus it is concluded that the phosphorus crystalline modification produces the effect on the line structure, the higher series number being somewhat larger for the allotrope of phosphorus with polymeric structure. A comparison is made of the mesic X-ray series of the magnesium in oxide and metal, of the oxygen in oxide and water with the analogous data for aluminium and silicon. The data confirm the supposition that chemical bond (valence electrons) plays a substantial role in meson capture

  18. Predictive tests to evaluate oxidative potential of engineered nanomaterials

    Science.gov (United States)

    Ghiazza, Mara; Carella, Emanuele; Oliaro-Bosso, Simonetta; Corazzari, Ingrid; Viola, Franca; Fenoglio, Ivana

    2013-04-01

    Oxidative stress constitutes one of the principal injury mechanisms through which particulate toxicants (asbestos, crystalline silica, hard metals) and engineered nanomaterials can induce adverse health effects. ROS may be generated indirectly by activated cells and/or directly at the surface of the material. The occurrence of these processes depends upon the type of material. Many authors have recently demonstrated that metal oxides and carbon-based nanoparticles may influence (increasing or decreasing) the generation of oxygen radicals in a cell environment. Metal oxide, such as iron oxides, crystalline silica, and titanium dioxide are able to generate free radicals via different mechanisms causing an imbalance within oxidant species. The increase of ROS species may lead to inflammatory responses and in some cases to the development of cancer. On the other hand carbon-based nanomaterials, such as fullerene, carbon nanotubes, carbon black as well as cerium dioxide are able to scavenge the free radicals generated acting as antioxidant. The high numbers of new-engineered nanomaterials, which are introduced in the market, are exponentially increasing. Therefore the definition of toxicological strategies is urgently needed. The development of acellular screening tests will make possible the reduction of the number of in vitro and in vivo tests to be performed. An integrated protocol that may be used to predict the oxidant/antioxidant potential of engineered nanoparticles will be here presented.

  19. Predictive tests to evaluate oxidative potential of engineered nanomaterials

    International Nuclear Information System (INIS)

    Ghiazza, Mara; Carella, Emanuele; Corazzari, Ingrid; Fenoglio, Ivana; Oliaro-Bosso, Simonetta; Viola, Franca

    2013-01-01

    Oxidative stress constitutes one of the principal injury mechanisms through which particulate toxicants (asbestos, crystalline silica, hard metals) and engineered nanomaterials can induce adverse health effects. ROS may be generated indirectly by activated cells and/or directly at the surface of the material. The occurrence of these processes depends upon the type of material. Many authors have recently demonstrated that metal oxides and carbon-based nanoparticles may influence (increasing or decreasing) the generation of oxygen radicals in a cell environment. Metal oxide, such as iron oxides, crystalline silica, and titanium dioxide are able to generate free radicals via different mechanisms causing an imbalance within oxidant species. The increase of ROS species may lead to inflammatory responses and in some cases to the development of cancer. On the other hand carbon-based nanomaterials, such as fullerene, carbon nanotubes, carbon black as well as cerium dioxide are able to scavenge the free radicals generated acting as antioxidant. The high numbers of new-engineered nanomaterials, which are introduced in the market, are exponentially increasing. Therefore the definition of toxicological strategies is urgently needed. The development of acellular screening tests will make possible the reduction of the number of in vitro and in vivo tests to be performed. An integrated protocol that may be used to predict the oxidant/antioxidant potential of engineered nanoparticles will be here presented.

  20. Determination of crystallinity of ceramic materials from the Ruland Method

    International Nuclear Information System (INIS)

    Kniess, C.T.; Prates, P.B.; Gomes Junior, J.C.; Lima, J.C. de; Riella, H.G.; Kuhnen, N.C.

    2011-01-01

    Some methods found in literature approach the different characteristics between crystalline and amorphous phases by X ray diffraction technique. These methods use the relation between the intensities of the crystalline peaks and background amorphous or the absolute intensity of one of these to determine the relative amount of crystalline and amorphous material. However, a crystalline substance presents shows coherent diffuse scattering and a loss in the intensity of the peaks of diffraction in function of thermal vibrations of atoms and imperfections in the crystalline structure. A correct method for the determination of the crystallinity must take in account these effects. This work has as objective to determine the crystallinity of ceramic materials obtained with the addition of mineral coal bottom ashes, using the X ray diffraction technique and the Ruland Method, that considers the diminution of the intensity of the crystalline peak because of the disorder affects. The Ruland Method shows adequate for the determination of the crystallinity of the ceramic materials. (author)

  1. Metamict state radiation damage in crystalline materials

    International Nuclear Information System (INIS)

    Haaker, R.F.; Ewing, R.C.

    1979-01-01

    Metamict minerals provide an excellent basis for the evaluation of long-term radiation damage effects, particularly such changes in physical and chemical properties as microfracturing, hydrothermal alteration, and solubility. This paper summarizes pertinent literature on metamictization and proposes experiments that are critical to the elucidation of structural controls on radiation damage in crystalline phases

  2. Crystalline amino acids and nitrogen emission

    NARCIS (Netherlands)

    Verstegen, M.W.A.; Jongbloed, A.W.

    2003-01-01

    Reductions in dietary protein level and supplementation with certain crystalline amino acids is a well-established method of formulating diets to achieve a more ideal amino acid pattern and to reduce nitrogen excretion. Up to 35% reduction in nitrogen excretion may be achieved by supplementing pig

  3. Attenuation of Thermal Neutrons by Crystalline Silicon

    International Nuclear Information System (INIS)

    Adib, M.; Habib, N.; Ashry, A.; Fathalla, M.

    2002-01-01

    A simple formula is given which allows to calculate the contribution of the total neutron cross - section including the Bragg scattering from different (hkt) planes to the neutron * transmission through a solid crystalline silicon. The formula takes into account the silicon form of poly or mono crystals and its parameters. A computer program DSIC was developed to provide the required calculations. The calculated values of the total neutron cross-section of perfect silicon crystal at room and liquid nitrogen temperatures were compared with the experimental ones. The obtained agreement shows that the simple formula fits the experimental data with sufficient accuracy .A good agreement was also obtained between the calculated and measured values of polycrystalline silicon in the energy range from 5 eV to 500μ eV. The feasibility study on using a poly-crystalline silicon as a cold neutron filter and mono-crystalline as a thermal neutron one is given. The optimum crystal thickness, mosaic spread, temperature and cutting plane for efficiently transmitting the thermal reactor neutrons, while rejecting both fast neutrons and gamma rays accompanying the thermal ones for the mono crystalline silicon are also given

  4. Gamma crystallins of the human eye lens.

    Science.gov (United States)

    Vendra, Venkata Pulla Rao; Khan, Ismail; Chandani, Sushil; Muniyandi, Anbukkarasi; Balasubramanian, Dorairajan

    2016-01-01

    Protein crystallins co me in three types (α, β and γ) and are found predominantly in the eye, and particularly in the lens, where they are packed into a compact, plastic, elastic, and transparent globule of proper refractive power range that aids in focusing incoming light on to the retina. Of these, the γ-crystallins are found largely in the nuclear region of the lens at very high concentrations (>400 mg/ml). The connection between their structure and inter-molecular interactions and lens transparency is an issue of particular interest. We review the origin and phylogeny of the gamma crystallins, their special structure involving the use of Greek key supersecondary structural motif, and how they aid in offering the appropriate refractive index gradient, intermolecular short range attractive interactions (aiding in packing them into a transparent ball), the role that several of the constituent amino acid residues play in this process, the thermodynamic and kinetic stability and how even single point mutations can upset this delicate balance and lead to intermolecular aggregation, forming light-scattering particles which compromise transparency. We cite several examples of this, and illustrate this by cloning, expressing, isolating and comparing the properties of the mutant protein S39C of human γS-crystallin (associated with congenital cataract-microcornea), with those of the wild type molecule. In addition, we note that human γ-crystallins are also present in other parts of the eye (e.g., retina), where their functions are yet to be understood. There are several 'crucial' residues in and around the Greek key motifs which are essential to maintain the compact architecture of the crystallin molecules. We find that a mutation that replaces even one of these residues can lead to reduction in solubility, formation of light-scattering particles and loss of transparency in the molecular assembly. Such a molecular understanding of the process helps us construct the

  5. mu-crystallin is a mammalian homologue of Agrobacterium ornithine cyclodeaminase and is expressed in human retina.

    OpenAIRE

    Kim, R Y; Gasser, R; Wistow, G J

    1992-01-01

    mu-Crystallin is the major component of the eye lens in several Australian marsupials. The complete sequence of kangaroo mu-crystallin has now been obtained by cDNA cloning. The predicted amino acid sequence shows similarity with ornithine cyclodeaminases encoded by the tumor-inducing (Ti) plasmids of Agrobacterium tumefaciens. Until now, neither ornithine cyclodeaminase nor any structurally related enzymes have been observed in eukaryotes. RNA analysis of kangaroo tissues shows that mu-cryst...

  6. The Close Relationships between the Crystal Structures of MO and MSO 4 (M = Group 10, 11, or 12 Metal), and the Predicted Structures of AuO and PtSO 4

    KAUST Repository

    Derzsi, Mariana; Hermann, Andreas; Hoffmann, Roald; Grochala, Wojciech

    2013-01-01

    The structural relations of (and between) late transition metal monoxides, MO, and monosulfates, MSO4, are analyzed. We show that all of these late transition metal oxides, as well as 4d and 5d metal sulfates, crystallize in distorted rock salt lattices and argue that the distortions are driven by collective first- and/or second order Jahn-Teller effects. The collective Jahn-Teller deformations lead either to tetragonal contraction or (seldom) elongation of the rock salt lattice. On the basis of the rock salt representation of the oxides and sulfates, we show that PdO, CuO, and AgO are metrically related and that the 4d and 5d metal sulfates are close to isostructural with their oxides. These observations guide us towards as yet unknown AuO and PtSO4, for which we predict crystal structures from electronic structure calculations. The structural relations of (and between) late transition metal monoxides, MO, and monosulfates, MSO4, are analyzed. We show that all of these late transition metal oxides, as well as 4d and 5d metal sulfates, crystallize in distorted rock salt lattices and argue that the distortions are driven by collective first- and/or second order Jahn-Teller effects, as quantified by the c′/a′ ratio. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. The Close Relationships between the Crystal Structures of MO and MSO 4 (M = Group 10, 11, or 12 Metal), and the Predicted Structures of AuO and PtSO 4

    KAUST Repository

    Derzsi, Mariana

    2013-08-21

    The structural relations of (and between) late transition metal monoxides, MO, and monosulfates, MSO4, are analyzed. We show that all of these late transition metal oxides, as well as 4d and 5d metal sulfates, crystallize in distorted rock salt lattices and argue that the distortions are driven by collective first- and/or second order Jahn-Teller effects. The collective Jahn-Teller deformations lead either to tetragonal contraction or (seldom) elongation of the rock salt lattice. On the basis of the rock salt representation of the oxides and sulfates, we show that PdO, CuO, and AgO are metrically related and that the 4d and 5d metal sulfates are close to isostructural with their oxides. These observations guide us towards as yet unknown AuO and PtSO4, for which we predict crystal structures from electronic structure calculations. The structural relations of (and between) late transition metal monoxides, MO, and monosulfates, MSO4, are analyzed. We show that all of these late transition metal oxides, as well as 4d and 5d metal sulfates, crystallize in distorted rock salt lattices and argue that the distortions are driven by collective first- and/or second order Jahn-Teller effects, as quantified by the c′/a′ ratio. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Synthesis of nano-crystalline NiFe2O4 powders in subcritical and supercritical ethanol

    Czech Academy of Sciences Publication Activity Database

    Ćosović, A.; Žák, Tomáš; Glisić, S.; Sokić, M.; Lazarević, S.; Ćosović, V.; Orlović, A.

    2016-01-01

    Roč. 113, JUL (2016), s. 96-105 ISSN 0896-8446 R&D Projects: GA MŠk(CZ) ED1.1.00/02.0068 Institutional support: RVO:68081723 Keywords : supercritical * subcritical * nano-crystalline powders * nickel ferrite * metal oxide * magnetic properties Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.991, year: 2016

  9. Investigating the relative influences of molecular dimensions and binding energies on diffusivities of guest species inside nanoporous crystalline materials

    NARCIS (Netherlands)

    Krishna, R.; van Baten, J.M.

    2012-01-01

    The primary objective of this article is to investigate the relative influences of molecular dimensions and adsorption binding energies on unary diffusivities of guest species inside nanoporous crystalline materials such as zeolites and metal-organic frameworks (MOFs). The investigations are based

  10. Crystallization peculiarities in metallic glasses

    International Nuclear Information System (INIS)

    Serebryakov, A.V.; Abrosimova, G.E.; Aronin, A.S.

    1985-01-01

    Methods of X-ray electron microscopy and X-ray diffraction analysis were used to investigate the peculiarities of crystallization of amorphous metallic Fe-B and Fe-Si-B alloys related to sufficient change of volume when passing from amorphous to crystalline state and the effect of sample prehistory on its thermal stability and crystallization kinetics. The dependence of morphology of crystalline phases formed during crystallization of amorphous Fe-B alloys on sample thickness was revealed and investigated. The model explaining this dependence was suggested. The observed differences are related, according to the model, with different diffusion ways of ''poles'' - elementary carriers of empty volume to their sinks

  11. Characterization and use of crystalline bacterial cell surface layers

    Science.gov (United States)

    Sleytr, Uwe B.; Sára, Margit; Pum, Dietmar; Schuster, Bernhard

    2001-10-01

    Crystalline bacterial cell surface layers (S-layers) are one of the most common outermost cell envelope components of prokaryotic organisms (archaea and bacteria). S-layers are monomolecular arrays composed of a single protein or glycoprotein species and represent the simplest biological membranes developed during evolution. S-layers as the most abundant of prokaryotic cellular proteins are appealing model systems for studying the structure, synthesis, genetics, assembly and function of proteinaceous supramolecular structures. The wealth of information existing on the general principle of S-layers have revealed a broad application potential. The most relevant features exploited in applied S-layer research are: (i) pores passing through S-layers show identical size and morphology and are in the range of ultrafiltration membranes; (ii) functional groups on the surface and in the pores are aligned in well-defined positions and orientations and accessible for chemical modifications and binding functional molecules in very precise fashion; (iii) isolated S-layer subunits from a variety of organisms are capable of recrystallizing as closed monolayers onto solid supports (e.g., metals, polymers, silicon wafers) at the air-water interface, on lipid films or onto the surface of liposomes; (iv) functional domains can be incorporated in S-layer proteins by genetic engineering. Thus, S-layer technologies particularly provide new approaches for biotechnology, biomimetics, molecular nanotechnology, nanopatterning of surfaces and formation of ordered arrays of metal clusters or nanoparticles as required for nanoelectronics.

  12. Liquid crystalline composites toward organic photovoltaic application (Conference Presentation)

    Science.gov (United States)

    Shimizu, Yo; Sosa-Vargas, Lydia; Shin, Woong; Higuchi, Yumi; Itani, Hiromichi; Kawano, Koki; Dao, Quang Duy; Fujii, Akihiko; Ozaki, Masanori

    2017-02-01

    Liquid crystalline semiconductor is an interesting category of organic electronic materials and also has been extensively studied in terms of "Printed Electronics". For the wider diversity in research toward new applications, one can consider how to use a combination of miscibility and phase separation in liquid crystals. Here we report discotic liquid crystals in making a composite of which structural order is controlled in nano-scale toward photovoltaic applications. Discotic columnar LCs were studied on their resultant molecular order and carrier transport properties. Liquid crystals of phthalocyanine and its analogues which exhibit columnar mesomorphism with high carrier mobility (10-1 cm2/Vs) were examined with making binary phase diagrams and the correlation to carrier transport properties by TOF measurements was discussed. The shape-analogues in chemical structure shows a good miscibility even for the different lattice-type of columnar arrangement and the carrier mobility is mostly decrease except for a case of combination with a metal-free and the metal complex. For the mixtures with non-mesogenic C60 derivatives, one sees a phase-separated structure due to its immiscibility, though the columnar order is remained in a range of component ratio.Especially, in a range of the ratio, it was observed the phase separated C60 derivatives are fused into the matrix of columnar bundles, indicating C60 derivatives could be diffused in columnar arrays in molecular level.

  13. Intrinsic localized gap states in IGZO and its parent single crystalline TCOs

    Energy Technology Data Exchange (ETDEWEB)

    Schmeißer, D.; Haeberle, J.

    2016-03-31

    We report on the X-ray absorption data for Indium–Gallium–Zink–Oxide thin films, amorphous ZnO films, amorphous SnO{sub x} films, and single crystalline In{sub 2}O{sub 3}, Ga{sub 2}O{sub 3}, ZnO, and SnO{sub 2} data. These absorption data probe the empty conduction band states explicitly. Also they allow for an elemental assignment using resonant excitation to derive the contributions of each metal ion. We find that the lowest states appear right at the Fermi energy and result from configuration interaction induced charge transfer states which we consider as intrinsic gap states. - Highlights: • We identify contributions of localized configuration interaction induced gap states. • Auger profiles taken on metal absorption edges show metallic density of states around E{sub F}. • D-shell opening leads to a charge-transfer state involving metallic d-states.

  14. Liquid Crystalline Perylene diimides : Architecture and Charge Carrier Mobilities

    NARCIS (Netherlands)

    Struijk, C.W.; Sieval, A.B.; Dakhorst, J.E.J.; Dijk, van M.; Kimkes, P.; Koehorst, R.B.M.; Donker, H.

    2000-01-01

    The phase behavior of three N-alkyl-substituted perylene diimide derivatives is examined by differential scanning calorimetry and polarized optical microscopy. The occurrence of multiple phase transitions indicates several crystalline and several liquid crystalline phases. X-ray diffraction

  15. The Effect of Attractive Interactions and Macromolecular Crowding on Crystallins Association.

    Directory of Open Access Journals (Sweden)

    Jiachen Wei

    Full Text Available In living systems proteins are typically found in crowded environments where their effective interactions strongly depend on the surrounding medium. Yet, their association and dissociation needs to be robustly controlled in order to enable biological function. Uncontrolled protein aggregation often causes disease. For instance, cataract is caused by the clustering of lens proteins, i.e., crystallins, resulting in enhanced light scattering and impaired vision or blindness. To investigate the molecular origins of cataract formation and to design efficient treatments, a better understanding of crystallin association in macromolecular crowded environment is needed. Here we present a theoretical study of simple coarse grained colloidal models to characterize the general features of how the association equilibrium of proteins depends on the magnitude of intermolecular attraction. By comparing the analytic results to the available experimental data on the osmotic pressure in crystallin solutions, we identify the effective parameters regimes applicable to crystallins. Moreover, the combination of two models allows us to predict that the number of binding sites on crystallin is small, i.e. one to three per protein, which is different from previous estimates. We further observe that the crowding factor is sensitive to the size asymmetry between the reactants and crowding agents, the shape of the protein clusters, and to small variations of intermolecular attraction. Our work may provide general guidelines on how to steer the protein interactions in order to control their association.

  16. Precursor directed synthesis - ``molecular'' mechanisms in the Soft Chemistry approaches and their use for template-free synthesis of metal, metal oxide and metal chalcogenide nanoparticles and nanostructures

    Science.gov (United States)

    Seisenbaeva, Gulaim A.; Kessler, Vadim G.

    2014-05-01

    This review provides an insight into the common reaction mechanisms in Soft Chemistry processes involved in nucleation, growth and aggregation of metal, metal oxide and chalcogenide nanoparticles starting from metal-organic precursors such as metal alkoxides, beta-diketonates, carboxylates and their chalcogene analogues and demonstrates how mastering the precursor chemistry permits us to control the chemical and phase composition, crystallinity, morphology, porosity and surface characteristics of produced nanomaterials.This review provides an insight into the common reaction mechanisms in Soft Chemistry processes involved in nucleation, growth and aggregation of metal, metal oxide and chalcogenide nanoparticles starting from metal-organic precursors such as metal alkoxides, beta-diketonates, carboxylates and their chalcogene analogues and demonstrates how mastering the precursor chemistry permits us to control the chemical and phase composition, crystallinity, morphology, porosity and surface characteristics of produced nanomaterials. To Professor David Avnir on his 65th birthday.

  17. Electromagnetic processes in strong crystalline fields

    CERN Multimedia

    2007-01-01

    We propose a number of new investigations on aspects of radiation from high energy electron and positron beams (10-300 GeV) in single crystals and amorphous targets. The common heading is radiation emission by electrons and positrons in strong electromagnetic fields, but as the setup is quite versatile, other related phenomena in radiation emission can be studied as well. The intent is to clarify the role of a number of important aspects of radiation in strong fields as e.g. observed in crystals. We propose to measure trident 'Klein-like' production in strong crystalline fields, 'crystalline undulator' radiation, 'sandwich' target phenomena, LPM suppression of pair production as well as axial and planar effects in contributions of spin to the radiation.

  18. Liquid Crystalline Semiconductors Materials, properties and applications

    CERN Document Server

    Kelly, Stephen; O'Neill, Mary

    2013-01-01

    This is an exciting stage in the development of organic electronics. It is no longer an area of purely academic interest as increasingly real applications are being developed, some of which are beginning to come on-stream. Areas that have already been commercially developed or which are under intensive development include organic light emitting diodes (for flat panel displays and solid state lighting), organic photovoltaic cells, organic thin film transistors (for smart tags and flat panel displays) and sensors. Within the family of organic electronic materials, liquid crystals are relative newcomers. The first electronically conducting liquid crystals were reported in 1988 but already a substantial literature has developed. The advantage of liquid crystalline semiconductors is that they have the easy processability of amorphous and polymeric semiconductors but they usually have higher charge carrier mobilities. Their mobilities do not reach the levels seen in crystalline organics but they circumvent all of t...

  19. Application of thermodynamics to silicate crystalline solutions

    Science.gov (United States)

    Saxena, S. K.

    1972-01-01

    A review of thermodynamic relations is presented, describing Guggenheim's regular solution models, the simple mixture, the zeroth approximation, and the quasi-chemical model. The possibilities of retrieving useful thermodynamic quantities from phase equilibrium studies are discussed. Such quantities include the activity-composition relations and the free energy of mixing in crystalline solutions. Theory and results of the study of partitioning of elements in coexisting minerals are briefly reviewed. A thermodynamic study of the intercrystalline and intracrystalline ion exchange relations gives useful information on the thermodynamic behavior of the crystalline solutions involved. Such information is necessary for the solution of most petrogenic problems and for geothermometry. Thermodynamic quantities for tungstates (CaWO4-SrWO4) are calculated.

  20. Determination of chloride content in crystalline silicotitanate

    International Nuclear Information System (INIS)

    Wilmarth, W.R.

    1999-01-01

    Crystalline Silicotitanate (CST) is one of three options under evaluation to replace the In-Tank Precipitation process. This Salt Disposition Alternatives team identified three options for pretreatment of High Level Waste supernate: non-elutable ion exchange, precipitation with sodium tetraphenylborate or direct disposal in grout. The ion exchange option would use crystalline silicotitanate (CST). Researchers at Texas A and M and Sandia National Laboratory developed CST. The engineered form of CST was procured from UOP LLC under the trade name IONSIVreg s ign IE-911. Review of vendor literature and discussions with UOP personnel led to speculation concerning the fate of chloride ion during the manufacture process of IE-911. Walker proposed tests to examine the chloride content of CST and removal methods. This report describes the results of tests to determine the chloride levels in as received CST and washed CST

  1. Total scattering of disordered crystalline functional materials

    International Nuclear Information System (INIS)

    Shamoto, Shin-Ichi; Kodama, Katsuaki; Iikubo, Satoshi; Taguchi, Tomitsugu

    2009-01-01

    There are disorders in some modern functional materials. As an example, the crystalline phase of an optical recording material has low thermal conductivity but high electrical conductivity, simultaneously. This contradiction is a challenge to material scientists in designing good functional materials, which should have at least two types of crystallographic sites. One site limits thermal conductivity while the other site carries electrons or holes with high mobility. This problem exists with not only optical recording materials but also thermoelectric materials. The periodic boundary condition gets lost in the disordered parts. This therefore, makes atomic pair distribution function (PDF) analysis with a wide range of real space suitable for investigating the form and size of crystalline parts as well as disordered parts in the material. Pulsed neutron powder diffraction is one of the best tools for use in this new type of emerging research, together with synchrotron X-ray powder diffraction and electron diffraction.

  2. Plasmonic Physics of 2D Crystalline Materials

    Directory of Open Access Journals (Sweden)

    Zahra Torbatian

    2018-02-01

    Full Text Available Collective modes of doped two-dimensional crystalline materials, namely graphene, MoS 2 and phosphorene, both monolayer and bilayer structures, are explored using the density functional theory simulations together with the random phase approximation. The many-body dielectric functions of the materials are calculated using an ab initio based model involving material-realistic physical properties. Having calculated the electron energy-loss, we calculate the collective modes of each material considering the in-phase and out-of-phase modes for bilayer structures. Furthermore, owing to many band structures and intreband transitions, we also find high-energy excitations in the systems. We explain that the material-specific dielectric function considering the polarizability of the crystalline material such as MoS 2 are needed to obtain realistic plasmon dispersions. For each material studied here, we find different collective modes and describe their physical origins.

  3. Crystallinity evaluation of polyhydroxybutyrate and polycaprolactone blends

    International Nuclear Information System (INIS)

    Cavalcante, Maxwell P.; Rodrigues, Elton Jorge R.; Tavares, Maria Ines B.

    2015-01-01

    Polyhydroxybutyrate, PHB, is a polymer obtained through bacterial or synthetic pathways. It has been used in the biomedical field as a matrix for drug delivery, medical implants and as scaffold material for tissue engineering. PHB has high structural organization, which makes it highly crystalline and brittle, making biodegradation difficult, reducing its employability. In order to enhance the mechanical and biological properties of PHB, blends with other polymers, biocompatible or not, are researched and produced. In this regard, blends of PHB and polycaprolactone, PCL, another biopolymer widely used in the biomedical industry, were obtained via solution casting and were characterized by X-ray diffraction (XRD), differential scanning calorimetry (DSC) and low field nuclear magnetic resonance (LF-NMR). Results have shown a dependence between PHB's crystallinity index and PCL quantity employed to obtain the blends.(author)

  4. University Crystalline Silicon Photovoltaics Research and Development

    Energy Technology Data Exchange (ETDEWEB)

    Ajeet Rohatgi; Vijay Yelundur; Abasifreke Ebong; Dong Seop Kim

    2008-08-18

    The overall goal of the program is to advance the current state of crystalline silicon solar cell technology to make photovoltaics more competitive with conventional energy sources. This program emphasizes fundamental and applied research that results in low-cost, high-efficiency cells on commercial silicon substrates with strong involvement of the PV industry, and support a very strong photovoltaics education program in the US based on classroom education and hands-on training in the laboratory.

  5. Reactions and Interactions in Liquid Crystalline Media

    Science.gov (United States)

    1991-10-30

    nematic lyophases of potassium laurate, myristyl tri methylammonium bromide or sodium decylsulfate with 1-decanol and 23 water. A strong retardation of the...crystalline polyacrylate crosslinked elastomers were synthesized. 198c 0 0 96 0 0 0O-(CH12 ) 2 -0O(k 97 Crosslinking, up to 10% of structural units produced...in their isotropic state and they work as the transporting phase for the azo-crown ether molecules. The permeation of K+ from a potassium p

  6. The phase diagram of crystalline surfaces

    International Nuclear Information System (INIS)

    Anagnostopoulos, K.N.; Bowick, M.J.; Catterall, S.M.

    1995-01-01

    We report the status of a high-statistics Monte Carlo simulation of non-self-avoiding crystalline surfaces with extrinsic curvature on lattices of size up to 128 2 nodes. We impose free boundary conditions. The free energy is a gaussian spring tethering potential together with a normal-normal bending energy. Particular emphasis is given to the behavior of the model in the cold phase where we measure the decay of the normal-normal correlation function

  7. Colloid properties in groundwaters from crystalline formations

    International Nuclear Information System (INIS)

    Degueldre, C.A.

    1994-09-01

    Colloids are present in all groundwaters. The role they may play in the migration of safety-relevant radionuclides in the geosphere therefore must be studied. Colloid sampling and characterisation campaigns have been carried out in Switzerland. On the bases of the results from studies in the Grimsel area, Northern Switzerland and the Black Forest, as well as those obtained by other groups concerned with crystalline waters, a consistent picture is emerging. The groundwater colloids in crystalline formations are predominantly comprised of phyllosilicates and silica originating from the aquifer rock. Under constant hydrogeochemical conditions, the colloid concentration is not expected to exceed 100 ng.ml -1 when the calcium concentration is greater than 10 -4 . However, under transient chemical or physical conditions, such as geothermal or tectonic activity, colloid generation may be enhanced and the colloid concentration may reach 10 μg.ml -1 or more, if both the calcium and sodium concentrations are low. In the Nagra Crystalline Reference Water the expected colloid concentration is -1 . This can be compared, for example, to a colloid concentration of about 10 ng.ml -1 found in Zurzach water. The small colloid concentration in the reference water is a consequence of an attachment factor for clay colloids (monmorillonite) close to 1. A model indicates that at pH 8, the nuclide partition coefficients between water and colloid (K p ) must be smaller than 10 7 ml.g -1 if sorption takes place by surface complexation on colloids, = AIOH active groups forming the dominant sorption sites. This pragmatic model is based on the competition between the formation of nuclide hydroxo complexes in solution and their sorption on colloids. Experimental nuclide sorption data on colloids are compared with those obtained by applying this model. For a low colloid concentration, a sorption capacity of the order of 10 -9 M and reversible surface complexation, their presence in the

  8. Controlled synthesis of single-crystalline graphene

    Directory of Open Access Journals (Sweden)

    Wang Xueshen

    2014-02-01

    Full Text Available This paper reports the controlled synthesis of single-crystalline graphene on the back side of copper foil using CH4 as the precursor. The influence of growth time and the pressure ratio of CH4/H2 on the structure of graphene are examined. An optimized polymer-assisted method is used to transfer the synthesized graphene onto a SiO2/Si substrate. Scanning electron microscopy and Raman spectroscopy are used to characterize the graphene.

  9. Crystallinity in starch plastics: consequences for material properties

    NARCIS (Netherlands)

    Soest, van J.J.G.; Vliegenthart, J.F.G.

    1997-01-01

    The processing of starches with biodegradable additives has made biodegradable plastics suitable for a number of applications. Starch plastics are partially crystalline as a result of residual crystallinity and the recrystallization of amylose and amylopectin. Such crystallinity is a key determinant

  10. Crystalline lens power and refractive error.

    Science.gov (United States)

    Iribarren, Rafael; Morgan, Ian G; Nangia, Vinay; Jonas, Jost B

    2012-02-01

    To study the relationships between the refractive power of the crystalline lens, overall refractive error of the eye, and degree of nuclear cataract. All phakic participants of the population-based Central India Eye and Medical Study with an age of 50+ years were included. Calculation of the refractive lens power was based on distance noncycloplegic refractive error, corneal refractive power, anterior chamber depth, lens thickness, and axial length according to Bennett's formula. The study included 1885 subjects. Mean refractive lens power was 25.5 ± 3.0 D (range, 13.9-36.6). After adjustment for age and sex, the standardized correlation coefficients (β) of the association with the ocular refractive error were highest for crystalline lens power (β = -0.41; P lens opacity grade (β = -0.42; P lens power (β = -0.95), lower corneal refractive power (β = -0.76), higher lens thickness (β = 0.30), deeper anterior chamber (β = 0.28), and less marked nuclear lens opacity (β = -0.05). Lens thickness was significantly lower in eyes with greater nuclear opacity. Variations in refractive error in adults aged 50+ years were mostly influenced by variations in axial length and in crystalline lens refractive power, followed by variations in corneal refractive power, and, to a minor degree, by variations in lens thickness and anterior chamber depth.

  11. Crystalline to amorphous transformation in silicon

    International Nuclear Information System (INIS)

    Cheruvu, S.M.

    1982-09-01

    In the present investigation, an attempt was made to understand the fundamental mechanism of crystalline-to-amorphous transformation in arsenic implanted silicon using high resolution electron microscopy. A comparison of the gradual disappearance of simulated lattice fringes with increasing Frenkel pair concentration with the experimental observation of sharp interfaces between crystalline and amorphous regions was carried out leading to the conclusion that when the defect concentration reaches a critical value, the crystal does relax to an amorphous state. Optical diffraction experiments using atomic models also supported this hypothesis. Both crystalline and amorphous zones were found to co-exist with sharp interfaces at the atomic level. Growth of the amorphous fraction depends on the temperature, dose rate and the mass of the implanted ion. Preliminary results of high energy electron irradiation experiments at 1.2 MeV also suggested that clustering of point defects occurs near room temperature. An observation in a high resolution image of a small amorphous zone centered at the core of a dislocation is presented as evidence that the nucleation of an amorphous phase is heterogeneous in nature involving clustering or segregation of point defects near existing defects

  12. The strength of crystalline color superconductors

    International Nuclear Information System (INIS)

    Mannarelli, Massimo; Rajagopal, Krishna; Sharma, Rishi

    2007-01-01

    We present a study of the shear modulus of the crystalline color superconducting phase of quark matter, showing that this phase of dense, but not asymptotically dense, quark matter responds to shear stress as a very rigid solid. This phase is characterized by a gap parameter Δ that is periodically modulated in space and therefore spontaneously breaks translational invariance. We derive the effective action for the phonon fields that describe space- and time-dependent fluctuations of the crystal structure formed by Δ, and obtain the shear modulus from the coefficients of the spatial derivative terms. Within a Ginzburg-Landau approximation, we find shear moduli which are 20 to 1000 times larger than those of neutron star crusts. This phase of matter is thus more rigid than any known material in the universe, but at the same time the crystalline color superconducting phase is also superfluid. These properties raise the possibility that the presence of this phase within neutron stars may have distinct implications for their phenomenology. For example (some) pulsar glitches may originate in crystalline superconducting neutron star cores

  13. Crystalline beams: Theory, experiments, and proposals

    International Nuclear Information System (INIS)

    Ruggiero, A.G.

    1995-01-01

    Crystalline Beams are an ordered state of an ensemble of ions, circulating in a storage ring, with very small velocity fluctuations. They can be obtained from ordinary warm ion beams with the application of intense cooling techniques (stochastic, electron, laser). A phase transition occurs when sufficiently small velocity spreads are reached, freezing the particle-to-particle spacing in strings, Zigzags, and helices ... The properties and the feasibility of Crystalline Beams depend on the choice of the lattice of the Storage Ring. There are three issues closely related to the design of the Storage Ring; namely: the determination of Equilibrium Configurations, Confinement Conditions, and Stability Conditions. Of particular concern is the effect of the trajectory curvature and of the beam momentum spread, since they set the requirements on the amount of momentum cooling, on the focussing, and on the distribution of bending in the lattice of the storage ring. The practical demonstration of Crystalline Beams may create the basis for an advanced technology for particle accelerators, where the limitations due to Coulomb intrabeam scattering and space-charge forces would finally be brought under control, so that beams of ions, more dense than normal, can be achieved for a variety of new applications

  14. The configurational energy gap between amorphous and crystalline silicon

    Energy Technology Data Exchange (ETDEWEB)

    Kail, F. [GRMT, Department of Physics, University of Girona, Montilivi Campus, 17071 Girona, Catalonia (Spain); Univ. Barcelona, Dept. Fisica Aplicada and Optica, 08028 Barcelona (Spain); Farjas, J.; Roura, P. [GRMT, Department of Physics, University of Girona, Montilivi Campus, 17071 Girona, Catalonia (Spain); Secouard, C. [Univ. Barcelona, Dept. Fisica Aplicada and Optica, 08028 Barcelona (Spain); Nos, O.; Bertomeu, J. [CEA Grenoble, LTS, 17 rue des Martyrs, 38054 Grenoble cedex (France); Roca i Cabarrocas, P. [LPICM, Ecole Polytechnique, 91128 Palaiseau (France)

    2011-11-15

    The crystallization enthalpy of pure amorphous silicon (a-Si) and hydrogenated a-Si was measured by differential scanning calorimetry (DSC) for a large set of materials deposited from the vapour phase by different techniques. Although the values cover a wide range (200-480 J/g), the minimum value is common to all the deposition techniques used and close to the predicted minimum strain energy of relaxed a-Si (240 {+-} 25 J/g). This result gives a reliable value for the configurational energy gap between a-Si and crystalline silicon. An excess of enthalpy above this minimum value can be ascribed to coordination defects. (copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  15. Volume phase transitions of cholesteric liquid crystalline gels.

    Science.gov (United States)

    Matsuyama, Akihiko

    2015-05-07

    We present a mean field theory to describe anisotropic deformations of a cholesteric elastomer without solvent molecules and a cholesteric liquid crystalline gel immersed in isotropic solvents at a thermal equilibrium state. Based on the neoclassical rubber theory of nematic elastomers, we derive an elastic energy and a twist distortion energy, which are important to determine the shape of a cholesteric elastomer (or gel). We demonstrate that when the elastic energy dominates in the free energy, the cholesteric elastomer causes a spontaneous compression in the pitch axis and elongates along the director on the plane perpendicular to the pitch axis. Our theory can qualitatively describe the experimental results of a cholesteric elastomer. We also predict the first-order volume phase transitions and anisotropic deformations of a gel at the cholesteric-isotropic phase transition temperature. Depending on a chirality of a gel, we find a prolate or oblate shape of cholesteric gels.

  16. Volume phase transitions of cholesteric liquid crystalline gels

    Energy Technology Data Exchange (ETDEWEB)

    Matsuyama, Akihiko, E-mail: matuyama@bio.kyutech.ac.jp [Department of Bioscience and Bioinformatics, Faculty of Computer Science and Systems Engineering, Kyushu Institute of Technology, Kawazu 680-4, Iizuka, Fukuoka 820-8502 (Japan)

    2015-05-07

    We present a mean field theory to describe anisotropic deformations of a cholesteric elastomer without solvent molecules and a cholesteric liquid crystalline gel immersed in isotropic solvents at a thermal equilibrium state. Based on the neoclassical rubber theory of nematic elastomers, we derive an elastic energy and a twist distortion energy, which are important to determine the shape of a cholesteric elastomer (or gel). We demonstrate that when the elastic energy dominates in the free energy, the cholesteric elastomer causes a spontaneous compression in the pitch axis and elongates along the director on the plane perpendicular to the pitch axis. Our theory can qualitatively describe the experimental results of a cholesteric elastomer. We also predict the first-order volume phase transitions and anisotropic deformations of a gel at the cholesteric-isotropic phase transition temperature. Depending on a chirality of a gel, we find a prolate or oblate shape of cholesteric gels.

  17. New theories for smectic and nematic liquid crystalline polymers

    International Nuclear Information System (INIS)

    Dowell, F.

    1987-01-01

    A summary of results from new statistical-physics theories for both backbone and side-chain liquid crystalline polymers (LCPs) and for mixtures with LCPs is presented. Thermodynamic and molecular ordering properties (including odd-even effects) have been calculated as a function of pressure, density, temperature, and molecule chemical structures (including degree of polymerization and the following properties of the chemical structures of the repeat units: lengths and shapes, intra-chain rotation energies, dipole moments, site-site polarizabilities and Lennard-Jones potentials, etc.) in nematic and multiple smectic-A LC phases and in the isotropic liquid phase. These theories can also be applied to combined LCPs. Since these theories have no ad hoc or arbitrarily adjustable parameters, these theories have been used to design new LCPs and new solvents and to predict and explain properties

  18. Poorly crystalline hydroxyapatite: A novel adsorbent for enhanced fulvic acid removal from aqueous solution

    Energy Technology Data Exchange (ETDEWEB)

    Wei, Wei [Department of Environmental Science and Engineering, Nanjing Normal University, Nanjing 210023 (China); Jiangsu Provincial Key Laboratory of Materials Cycling and Pollution Control, Nanjing Normal University, Nanjing 210023 (China); Jiangsu Center for Collaborative Innovation in Geographical Information Resource Development and Application, Nanjing Normal University, Nanjing 210023 (China); Yang, Lei; Zhong, Wenhui; Cui, Jing [Department of Environmental Science and Engineering, Nanjing Normal University, Nanjing 210023 (China); Wei, Zhenggui, E-mail: weizhenggui@gmail.com [Department of Environmental Science and Engineering, Nanjing Normal University, Nanjing 210023 (China); Jiangsu Provincial Key Laboratory of Materials Cycling and Pollution Control, Nanjing Normal University, Nanjing 210023 (China); Jiangsu Center for Collaborative Innovation in Geographical Information Resource Development and Application, Nanjing Normal University, Nanjing 210023 (China)

    2015-03-30

    Graphical abstract: - Highlights: • Poorly crystalline HAP was firstly used for FA removal from aqueous solution. • The maximum adsorption capacity was determined to be 90.20 mg/g at 318 K. • Adsorption kinetics, isotherms and thermodynamic have been studied in detail. • Adsorption mechanism involved surface complexation, electrostatic interaction and hydrogen bonding. - Abstract: In this study, poorly crystalline hydroxyapatite (HAP) was developed as an efficient adsorbent for the removal of fulvic acid (FA) from aqueous solution. Surface functionality, crystallinity, and morphology of the synthetic adsorbent were studied by Fourier-transformation infrared (FT-IR) spectroscopy, powder X-ray diffraction (XRD) and transmission electron microscopy (TEM). The effects of various parameters such as crystallinity of adsorbent, contact time, adsorbent dosage, pH, initial adsorbate concentration, temperature, ionic strength and the presence of alkaline earth metal ions on FA adsorption were investigated. Results indicated that the nanosized HAP calcined at lower temperature was poorly crystalline (X{sub c} = 0.23) and had better adsorption capacity for FA than those (X{sub c} = 0.52, 0.86) calcined at higher temperature. FA removal was increased with increases of adsorbent dosage, temperature, ionic strength and the presence of alkali earth metal ions, but decreased as the pH increased. Kinetic studies showed that pseudo-second-order kinetic model better described the adsorption process. Equilibrium data were best described by Sips models, and the estimated maximum adsorption capacity of poorly crystalline HAP was 90.20 mg/g at 318 K, displaying higher efficiency for FA removal than previously reported adsorbents. FT-IR results revealed that FA adsorption over the adsorbent could be attributed to the surface complexation between the oxygen atom of functional groups of FA and calcium ions of HAP. Regeneration studies indicated that HAP could be recyclable for a long

  19. In situ differential reflectance spectroscopy of thin crystalline films of PTCDA on different substrates

    International Nuclear Information System (INIS)

    Proehl, Holger; Nitsche, Robert; Dienel, Thomas; Leo, Karl; Fritz, Torsten

    2005-01-01

    We report an investigation of the excitonic properties of thin crystalline films of the archetypal organic semiconductor PTCDA (3,4,9,10-perylenetetracarboxylic dianhydride) grown on poly- and single crystalline surfaces. A sensitive setup capable of measuring the optical properties of ultrathin organic molecular crystals via differential reflectance spectroscopy (DRS) is presented. This tool allows to carry out measurements in situ, i.e., during the actual film growth, and over a wide spectral range, even on single crystalline surfaces with high symmetry or metallic surfaces, where widely used techniques like reflection anisotropy spectroscopy (RAS) or fluorescence excitation spectroscopy fail. The spectra obtained by DRS resemble mainly the absorption of the films if transparent substrates are used, which simplifies the analysis. In the case of mono- to multilayer films of PTCDA on single crystalline muscovite mica(0001) and Au(111) substrates, the formation of the solid state absorption from monomer to dimer and further to crystal-like absorption spectra can be monitored

  20. Extracellular requirements for the endocytosis of carcinogenic crystalline nickel sulfide particles by facultative phagocytes

    International Nuclear Information System (INIS)

    Heck, J.D.; Costa, M.

    1982-01-01

    Various culture medium components were examined for their effect upon the phagocytosis of carcinogenic crystalline and non-carcinogenic amorphous NiS by cultured fibroblastic cells using both a visual and radioactive assay for phagocytosis. Crystalline 63 NiS was phagocytosed by cells in a simple salts/glucose maintenance medium to an extent similar to that observed in complex culture medium fortified with 10% fetal bovine serum (FBS), suggesting that serum proteins and other components in complex culture medium exert little influence upon the uptake of these heavy metal particles. Phagocytosis of crystalline NiS was shown to be highly dependent upon Ca 2+ since omission of Ca 2+ from the salts/glucose medium substantially reduced phagocytosis, while readdition of Ca 2+ stimulated uptake in a concentration-dependent manner. The uptake of the NiS particles was inhibited by trifluoperazine, a calmodulin antagonist, implicating intracellular Ca 2+ in this phagocytosis process. Since the opposite surface charge of crystalline and amorphous NiS has been related to their different phagocytic uptake by cells whose primary function is not phagocytosis (facultative phagocytes), these results show that the culture medium components do not modify the surface charge of these particles in a way that significantly influences their uptake. (Auth.)

  1. A Theoretical Study on Quantitative Prediction and Evaluation of Thermal Residual Stresses in Metal Matrix Composite (Case 1 : Two-Dimensional In-Plane Fiber Distribution)

    International Nuclear Information System (INIS)

    Lee, Joon Hyun; Son, Bong Jin

    1997-01-01

    Although discontinuously reinforced metal matrix composite(MMC) is one of the most promising materials for applications of aerospace, automotive industries, the thermal residual stresses developed in the MMC due to the mismatch in coefficients of thermal expansion between the matrix and the fiber under a temperature change has been pointed out as one of the serious problem in practical applications. There are very limited nondestructive techniques to measure the residual stress of composite materials. However, many difficulties have been reported in their applications. Therefore it is important to establish analytical model to evaluate the thermal residual stress of MMC for practical engineering application. In this study, an elastic model is developed to predict the average thermal residual stresses in the matrix and fiber of a misoriented short fiber composite. The thermal residual stresses are induced by the mismatch in the coefficient of the thermal expansion of the matrix and fiber when the composite is subjected to a uniform temperature change. The model considers two-dimensional in-plane fiber misorientation. The analytical formulation of the model is based on Eshelby's equivalent inclusion method and is unique in that it is able to account for interactions among fibers. This model is more general than past models to investigate the effect of parameters which might influence thermal residual stress in composites. The present model is to investigate the effects of fiber volume fraction, distribution type, distribution cut-off angle, and aspect ratio on thermal residual stress for in-plane fiber misorientation. Fiber volume fraction, aspect ratio, and distribution cut-off angle are shown to have more significant effects on the magnitude of the thermal residual stresses than fiber distribution type for in-plane misorientation

  2. Universal fragment descriptors for predicting properties of inorganic crystals

    Science.gov (United States)

    Isayev, Olexandr; Oses, Corey; Toher, Cormac; Gossett, Eric; Curtarolo, Stefano; Tropsha, Alexander

    2017-06-01

    Although historically materials discovery has been driven by a laborious trial-and-error process, knowledge-driven materials design can now be enabled by the rational combination of Machine Learning methods and materials databases. Here, data from the AFLOW repository for ab initio calculations is combined with Quantitative Materials Structure-Property Relationship models to predict important properties: metal/insulator classification, band gap energy, bulk/shear moduli, Debye temperature and heat capacities. The prediction's accuracy compares well with the quality of the training data for virtually any stoichiometric inorganic crystalline material, reciprocating the available thermomechanical experimental data. The universality of the approach is attributed to the construction of the descriptors: Property-Labelled Materials Fragments. The representations require only minimal structural input allowing straightforward implementations of simple heuristic design rules.

  3. Heavy metal movement in metal-contaminated soil profiles

    Energy Technology Data Exchange (ETDEWEB)

    Li, Zhenbin; Shuman, L.M. [Univ. of Georgia, Griffin, GA (United States)

    1996-10-01

    Heavy metal movement in soil profiles is a major environmental concern because even slow transport through the soil may eventually lead to deterioration of groundwater quality. In this study, three metal-contaminated soil (Fuquay, Dothan, and Clarendon) were selected from cropland were a high-metal flue dust had been applied annually for 6 years to raise soil pH, with application ending 4 years before sampling. One uncontaminated soil (Tifton) from the same physiographic area was also sampled as a control. Soil samples were collected in 15-cm increments from the surface to 105 cm in depth. Total contents of Zn, Cd, and Pb in the soils samples were determined. To better understand metal movement in relation to metal fractions in the soil profile, soil samples were also extracted sequentially for exchangeable (EXC), organic matter (OM), Mn oxide (MNO), amorphous Fe oxide (AFEO), crystalline Fe oxide (CFEO), and residual (RES) fractions. 35 refs., 6 figs., 2 tabs.

  4. Controlling compositional homogeneity and crystalline orientation in Bi0.8Sb0.2 thermoelectric thin films

    Science.gov (United States)

    Rochford, C.; Medlin, D. L.; Erickson, K. J.; Siegal, M. P.

    2015-12-01

    Compositional-homogeneity and crystalline-orientation are necessary attributes to achieve high thermoelectric performance in Bi1-xSbx thin films. Following deposition in vacuum, and upon air exposure, we find that 50%-95% of the Sb in 100-nm thick films segregates to form a nanocrystalline Sb2O3 surface layer, leaving the film bulk as Bi-metal. However, we demonstrate that a thin SiN capping layer deposited prior to air exposure prevents Sb-segregation, preserving a uniform film composition. Furthermore, the capping layer enables annealing in forming gas to improve crystalline orientations along the preferred trigonal axis, beneficially reducing electrical resistivity.

  5. Interlayer exchange coupling, crystalline and magnetic structure in Fe/CsCl-FeSi multilayers grown by molecular beam epitaxy

    Energy Technology Data Exchange (ETDEWEB)

    Dekoster, J.; Degroote, S.; Meersschaut, J.; Moons, R.; Vantomme, A. [K.U. Leuven, Instituut voor Kern- en Stralingsfysica (Belgium); Bottyan, L.; Deak, L.; Szilagyi, E.; Nagy, D.L. [KFKI Research Institute for Particle and Nuclear Physics (Hungary); Baron, A.Q.R. [European Synchrotron Radiation Facility (France); Langouche, G. [K.U. Leuven, Instituut voor Kern- en Stralingsfysica (Belgium)

    1999-09-15

    Crystalline and magnetic structure as well as the interlayer exchange coupling in MBE grown Fe/FeSi multilayers are investigated. From conversion electron Moessbauer spectroscopy and ion beam channeling measurements the spacer FeSi material is found to be stabilized in a crystalline metastable metallic FeSi phase with the CsCl structure. Strong non-oscillatory interlayer exchange coupling is identified with magnetometry and synchrotron Moessbauer reflectometry. From the fits of the time spectrum and the resonant {phi}-{phi} scans a model for the sublayer magnetization of the multilayer is deduced.

  6. Salts of alkali metal anions and process of preparing same

    Science.gov (United States)

    Dye, James L.; Ceraso, Joseph M.; Tehan, Frederick J.; Lok, Mei Tak

    1978-01-01

    Compounds of alkali metal anion salts of alkali metal cations in bicyclic polyoxadiamines are disclosed. The salts are prepared by contacting an excess of alkali metal with an alkali metal dissolving solution consisting of a bicyclic polyoxadiamine in a suitable solvent, and recovered by precipitation. The salts have a gold-color crystalline appearance and are stable in a vacuum at -10.degree. C. and below.

  7. Biomimetic processing of oriented crystalline ceramic layers

    Energy Technology Data Exchange (ETDEWEB)

    Cesarano, J.; Shelnutt, J.A.

    1997-10-01

    The aim of this project was to develop the capabilities for Sandia to fabricate self assembled Langmuir-Blodgett (LB) films of various materials and to exploit their two-dimensional crystalline structure to promote the growth of oriented thin films of inorganic materials at room temperature. This includes the design and synthesis of Langmuir-active (amphiphilic) organic molecules with end groups offering high nucleation potential for various ceramics. A longer range goal is that of understanding the underlying principles, making it feasible to use the techniques presented in this report to fabricate unique oriented films of various materials for electronic, sensor, and membrane applications. Therefore, whenever possible, work completed in this report was completed with the intention of addressing the fundamental phenomena underlying the growth of crystalline, inorganic films on template layers of highly organized organic molecules. This problem was inspired by biological processes, which often produce exquisitely engineered structures via templated growth on polymeric layers. Seashells, for example, exhibit great toughness owing to their fine brick-and-mortar structure that results from templated growth of calcium carbonate on top of layers of ordered organic proteins. A key goal in this work, therefore, is to demonstrate a positive correlation between the order and orientation of the template layer and that of the crystalline ceramic material grown upon it. The work completed was comprised of several parallel efforts that encompassed the entire spectrum of biomimetic growth from solution. Studies were completed on seashells and the mechanisms of growth for calcium carbonate. Studies were completed on the characterization of LB films and the capability developed for the in-house fabrication of these films. Standard films of fatty acids were studied as well as novel polypeptides and porphyrins that were synthesized.

  8. Characterization and Structure Prediction of Partial Length Protein Sequences of pcoA, pcoR and chrB Genes from Heavy Metal Resistant Bacteria from the Klip River, South Africa

    Directory of Open Access Journals (Sweden)

    Patience Chihomvu

    2015-04-01

    Full Text Available The Klip River has suffered from severe anthropogenic effects from industrial activities such as mining. Long-term exposure to heavy metal pollution has led to the development of heavy metal resistant strains of Pseudomonas sp. KR23, Lysinibacillus sp. KR25, and E. coli KR29. The objectives of this study were to characterize the genetics of copper and chromate resistance of the isolates. Copper and chromate resistance determinants were cloned and sequenced. Open reading frames (ORFs related to the genes CopA and CopR were identified in E. coli KR29, PcoA in Lysinibacillus sp. KR25 and none related to chromate resistance were detected. The 3D-models predicted by I-TASSER disclose that the PcoA proteins consist of β-sheets, which form a part of the cupredoxin domain of the CopA copper resistance family of genes. The model for PcoR_29 revealed the presence of a helix turn helix; this forms part of a DNA binding protein, which is part of a heavy metal transcriptional regulator. The bacterial strains were cured using ethidium bromide. The genes encoding for heavy metal resistance and antibiotic resistance were found to be located on the chromosome for both Pseudomonas sp. (KR23 and E. coli (KR29. For Lysinibacillus (KR25 the heavy metal resistance determinants are suspected to be located on a mobile genetic element, which was not detected using gel electrophoresis.

  9. Characterization and structure prediction of partial length protein sequences of pcoA, pcoR and chrB genes from heavy metal resistant bacteria from the Klip River, South Africa.

    Science.gov (United States)

    Chihomvu, Patience; Stegmann, Peter; Pillay, Michael

    2015-04-01

    The Klip River has suffered from severe anthropogenic effects from industrial activities such as mining. Long-term exposure to heavy metal pollution has led to the development of heavy metal resistant strains of Pseudomonas sp. KR23, Lysinibacillus sp. KR25, and E. coli KR29. The objectives of this study were to characterize the genetics of copper and chromate resistance of the isolates. Copper and chromate resistance determinants were cloned and sequenced. Open reading frames (ORFs) related to the genes CopA and CopR were identified in E. coli KR29, PcoA in Lysinibacillus sp. KR25 and none related to chromate resistance were detected. The 3D-models predicted by I-TASSER disclose that the PcoA proteins consist of β-sheets, which form a part of the cupredoxin domain of the CopA copper resistance family of genes. The model for PcoR_29 revealed the presence of a helix turn helix; this forms part of a DNA binding protein, which is part of a heavy metal transcriptional regulator. The bacterial strains were cured using ethidium bromide. The genes encoding for heavy metal resistance and antibiotic resistance were found to be located on the chromosome for both Pseudomonas sp. (KR23) and E. coli (KR29). For Lysinibacillus (KR25) the heavy metal resistance determinants are suspected to be located on a mobile genetic element, which was not detected using gel electrophoresis.

  10. Temperature influence in crystallinity of polymer microspheres

    International Nuclear Information System (INIS)

    Rezende, Cristiane de P.; Novack, Katia M.

    2011-01-01

    Drug delivery technology is evolving through the creation of new techniques of drug delivery effectively. The new methods used in drugs administration are based in microencapsulation process. Microsphere encapsulation modifies drug delivery bringing benefits and efficiency. In this work has been evaluated the influence of temperature in microspheres preparation. Microspheres were obtained by PMMA-co-PEG (COP) copolymer with indomethacin inserted in polymer matrix. Samples were characterized by SEM, DSC and XRD. SEM micrographs confirmed the formation of different sizes of microspheres and it was verified that higher temperatures make more crystalline microspheres. (author)

  11. He implantation induced nanovoids in crystalline Si

    International Nuclear Information System (INIS)

    Kilpelaeinen, S.; Kuitunen, K.; Slotte, J.; Tuomisto, F.; Bruno, E.; Mirabella, S.; Priolo, F.

    2009-01-01

    Positron annihilation spectroscopy (PAS) in Doppler broadening mode was used to study the vacancy profile of crystalline Si after He and B implantation and subsequent annealing. In the He-implanted samples two different void layers were observed, one consisting of large voids at the projected range of He and another containing 'nanovoids' slightly larger than divacancies at roughly halfway between R p of He and the surface. The nanovoid layer was shown to be absent from samples co-implanted with B, implying that interstitials created during B implantation get trapped in the nanovoids and fill them, thus hindering interstitial-mediated B diffusion.

  12. Superacid Passivation of Crystalline Silicon Surfaces.

    Science.gov (United States)

    Bullock, James; Kiriya, Daisuke; Grant, Nicholas; Azcatl, Angelica; Hettick, Mark; Kho, Teng; Phang, Pheng; Sio, Hang C; Yan, Di; Macdonald, Daniel; Quevedo-Lopez, Manuel A; Wallace, Robert M; Cuevas, Andres; Javey, Ali

    2016-09-14

    The reduction of parasitic recombination processes commonly occurring within the silicon crystal and at its surfaces is of primary importance in crystalline silicon devices, particularly in photovoltaics. Here we explore a simple, room temperature treatment, involving a nonaqueous solution of the superacid bis(trifluoromethane)sulfonimide, to temporarily deactivate recombination centers at the surface. We show that this treatment leads to a significant enhancement in optoelectronic properties of the silicon wafer, attaining a level of surface passivation in line with state-of-the-art dielectric passivation films. Finally, we demonstrate its advantage as a bulk lifetime and process cleanliness monitor, establishing its compatibility with large area photoluminescence imaging in the process.

  13. Quasi-crystalline geometry for architectural structures

    DEFF Research Database (Denmark)

    Wester, Ture; Weinzieri, Barbara

    The quasi-crystal (QC) type of material was discovered in 1983 by Dan Schechtman from Technion, Haifa. This new crystalline structure of material broke totally with the traditional conception of crystals and geometry introducing non-periodic close packing of cells with fivefold symmetry in 3D space....... The quasi-crystal geometry can be constructed from two different cubic cells with identical rhombic facets, where the relation between the diagonals is the golden section. All cells have identical rhombic faces, identical edges and identical icosahedral/dodecahedral nodes....

  14. Singlet exciton interactions in crystalline naphthalene

    International Nuclear Information System (INIS)

    Heisel, F.; Miehe, J.A.; Sipp, B.

    1978-01-01

    The decay of prompt fluorescence in crystalline naphthalene at 300 K, excited by picosecond 266 nm pulse, has been studied as a function of excitation intensity. Experimental decay curves can be fitted only when the exponential distribution in depth of excitation and the radial (gaussian) intensity profile of the excitation are both taken into account. From analysis of decay at early time ( -10 cm 3 s -1 . If the reaction is diffusion-limited, this rate implies an average singlet diffusivity Dsub(S)=(2+-1)10 -4 cm 2 s -1

  15. New thermophilic anaerobes that decompose crystalline cellulose

    Energy Technology Data Exchange (ETDEWEB)

    Taya, M; Hinoki, H; Suzuki, Y; Yagi, T; Yap, M G.S.; Kobayashi, T

    1985-01-01

    Two strains (designated as 25A and 3B) of cellulolytic, thermophilic, anaerobic, spore-forming bacteria were newly isolated from an alkaline hot spring through enrichment cultures at 60/sup 0/C. Though strain 25A was nearly identical to Clostridium thermocellum ATCC 27405 as a reference strain, strain 3B had some characteristics different from the reference; no flagellation, alkalophilic growth property (optimum pH of 7.5-8) and orange-colored pigmentation of the cell mass. Strain 3B effectively decomposed micro-crystalline cellulose (Avicel) and raw cellulosics (rice straw, newspaper, and bagasse) without physical or chemical pretreatments. 20 references, 2 figures, 2 tables.

  16. Thermal expansion behavior of fluor-chlorapatite crystalline solutions

    Science.gov (United States)

    Hovis, G.; Harlov, D.; Gottschalk, M.; Hudacek, W.; Wildermuth, S.

    2009-04-01

    diagnostics. Mineralogical Magazine 61, 65-77. Hovis, G.L., Brennan, S., Keohane, M., Crelling, J. (1999) High-temperature X-ray investigation of sanidine - analbite crystalline solutions: Thermal expansion, phase transitions, and volumes of mixing. The Canadian Mineralogist 37, 701-709. Hovis, G.L., Crelling, J., Wattles, D., Dreibelbis, B., Dennison, A., Keohane, M., and Brennan, S. (2003) Thermal expansion of nepheline - kalsilite crystalline solutions. Mineralogical Magazine 67, 535-546. Hovis, G.L. and Graeme-Barber, A. (1997) Volumes of K-Na mixing for low albite - microcline crystalline solutions at elevated temperature: A test of regular solution thermodynamic models. American Mineralogist 82, 158-164. Hovis, G.L., Harlov, D.E., Hahn, A., and Steigert, H. (2007) Enthalpies and volumes of F-Cl mixing in fluorapatite - chlorapatite crystalline solutions. Geophysical Research Abstracts 9, abstract 01748. Hovis, G.L., Morabito, J.R. Spooner, R., Mott, A. Person, E.L., Henderson, C. Michael B., Roux, J., and Harlov, D. (2008) A simple predictive model for the thermal expansion of AlSi3 feldspars. American Mineralogist 98, 1568-1573. Hovis, G.L., Person, E., Spooner, A., and Roux, J. (2006) Thermal expansion of highly silicic nepheline - kalsilite crystalline solutions. Mineralogical Magazine 70, 383-396. O'Reilly, S.Y. and Griffin, W.L. (2000) Apatite in the mantle: implications for metasomatic processes and high heat production in Phanerozoic mantle. Lithos 53, 217-232. Parrish, W. (1953) X-Ray reflection angle tables for several standards. Technical Report No. 68, Philips Laboratories Incorporated, Irvington on Hudson, New York.

  17. The application of positron annihilation lifetime spectroscopy to the study of glassy and partially crystalline materials

    International Nuclear Information System (INIS)

    Zipper, M.D.; Hill, A.J.

    1994-01-01

    The use of positron annihilation lifetime spectroscopy (PALS) as a materials characterisation technique is discussed and is illustrated by examples from the authors' laboratory. A brief guide to interpretation of PALS results for metals, semiconductors, ionic solids and molecular solids is presented; however, the paper focuses on recent results for glassy and partially crystalline ionic and molecular solids. Case studies are presented in which the phenomena studied by PALS include miscibility of polymer blends, plasticization of solid polymer electrolytes, crystallinity in molecular and ionic solids, nanostructure of glass-ceramics, and refractivity of fluoride glasses. Future directions for PALS research of the electronic and defect structures of materials are discussed. 140 refs., 1 tab., 19 figs

  18. Effect of silicon solar cell processing parameters and crystallinity on mechanical strength

    Energy Technology Data Exchange (ETDEWEB)

    Popovich, V.A.; Yunus, A.; Janssen, M.; Richardson, I.M. [Delft University of Technology, Department of Materials Science and Engineering, Delft (Netherlands); Bennett, I.J. [Energy Research Centre of the Netherlands, Solar Energy, PV Module Technology, Petten (Netherlands)

    2011-01-15

    Silicon wafer thickness reduction without increasing the wafer strength leads to a high breakage rate during subsequent handling and processing steps. Cracking of solar cells has become one of the major sources of solar module failure and rejection. Hence, it is important to evaluate the mechanical strength of solar cells and influencing factors. The purpose of this work is to understand the fracture behavior of silicon solar cells and to provide information regarding the bending strength of the cells. Triple junctions, grain size and grain boundaries are considered to investigate the effect of crystallinity features on silicon wafer strength. Significant changes in fracture strength are found as a result of metallization morphology and crystallinity of silicon solar cells. It is observed that aluminum paste type influences the strength of the solar cells. (author)

  19. Crystallinity and mechanical effects from annealing Parylene thin films

    Energy Technology Data Exchange (ETDEWEB)

    Jackson, Nathan, E-mail: Nathan.Jackson@tyndall.ie [Tyndall National Institute, University College Cork, Cork (Ireland); Stam, Frank; O' Brien, Joe [Tyndall National Institute, University College Cork, Cork (Ireland); Kailas, Lekshmi [University of Limerick, Limerick (Ireland); Mathewson, Alan; O' Murchu, Cian [Tyndall National Institute, University College Cork, Cork (Ireland)

    2016-03-31

    Parylene is commonly used as thin film polymer for MEMS devices and smart materials. This paper investigates the impact on bulk properties due to annealing various types of Parylene films. A thin film of Parylene N, C and a hybrid material consisting of Parylene N and C were deposited using a standard Gorham process. The thin film samples were annealed at varying temperatures from room temperature up to 300 °C. The films were analyzed to determine the mechanical and crystallinity effects due to different annealing temperatures. The results demonstrate that the percentage of crystallinity and the full-width-half-maximum value on the 2θ X-ray diffraction scan increases as the annealing temperature increases until the melting temperature of the Parylene films was achieved. Highly crystalline films of 85% and 92% crystallinity were achieved for Parylene C and N respectively. Investigation of the hybrid film showed that the individual Parylene films behave independently to each other, and the crystallinity of one film had no significant impact to the other film. Mechanical testing showed that the elastic modulus and yield strength increase as a function of annealing, whereas the elongation-to-break parameter decreases. The change in elastic modulus was more significant for Parylene C than Parylene N and this is attributed to the larger change in crystallinity that was observed. Parylene C had a 112% increase in crystallinity compared to a 61% increase for Parylene N, because the original Parylene N material was more crystalline than Parylene C so the change of crystallinity was greater for Parylene C. - Highlights: • A hybrid material consisting of Parylene N and C was developed. • Parylene N has greater crystallinity than Parylene C. • Phase transition of Parylene N due to annealing results in increased crystallinity. • Annealing caused increased crystallinity and elastic modulus in Parylene films. • Annealed hybrid Parylene films crystallinity behave

  20. Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo

    Energy Technology Data Exchange (ETDEWEB)

    Azadi, Sam, E-mail: s.azadi@ucl.ac.uk [Departments of Physics and Astronomy, University College London, Thomas Young Center, London Centre for Nanotechnology, London WC1E 6BT (United Kingdom); Cohen, R. E. [Extreme Materials Initiative, Geophysical Laboratory, Carnegie Institution for Science, Washington, DC 20015 (United States); Department of Earth- and Environmental Sciences, Ludwig Maximilians Universität, Munich 80333 (Germany); Department of Physics and Astronomy, University College London, London WC1E 6BT (United Kingdom)

    2016-08-14

    We studied the low-pressure (0–10 GPa) phase diagram of crystalline benzene using quantum Monte Carlo and density functional theory (DFT) methods. We performed diffusion quantum Monte Carlo (DMC) calculations to obtain accurate static phase diagrams as benchmarks for modern van der Waals density functionals. Using density functional perturbation theory, we computed the phonon contributions to the free energies. Our DFT enthalpy-pressure phase diagrams indicate that the Pbca and P2{sub 1}/c structures are the most stable phases within the studied pressure range. The DMC Gibbs free-energy calculations predict that the room temperature Pbca to P2{sub 1}/c phase transition occurs at 2.1(1) GPa. This prediction is consistent with available experimental results at room temperature. Our DMC calculations give 50.6 ± 0.5 kJ/mol for crystalline benzene lattice energy.

  1. Depth of origin of atoms sputtered from crystalline targets

    International Nuclear Information System (INIS)

    Shapiro, M.H.; Trovato, E.; Tombrello, T.A.

    2001-01-01

    Recently, V.I. Shulga and W. Eckstein (Nucl. Instr. and Meth. B 145 (1998) 492) investigated the depth of origin of atoms sputtered from random elemental targets using the Monte Carlo code TRIM.SP and the lattice code OKSANA. They found that the mean depth of origin is proportional to N -0.86 , where N is the atomic density; and that the most probable escape depth is ∼λ 0 /2, where λ 0 is the mean atomic distance. Since earlier molecular dynamics simulations with small crystalline elemental targets typically produced a most probable escape depth of zero (i.e., most sputtered atoms came from the topmost layer of the target), we have carried out new molecular dynamics simulations of sputtered atom escape depths with much larger crystalline targets. Our new results, which include the bcc targets Cs, Rb and W, as well as the fcc targets Cu and Au predict that the majority of sputtered atoms come from the first atomic layer for the bcc(1 0 0), bcc(1 1 1), fcc(1 0 0) and fcc(1 1 1) targets studied. For the high-atomic density targets Cu, Au and W, the mean depth of origin of sputtered atoms typically is less than 0.25λ 0 . For the low-atomic density targets Cs and Rb, the mean depth of origin of sputtered atoms is considerably larger, and depends strongly on the crystal orientation. We show that the discrepancy between the single-crystal and amorphous target depth of origin values can be resolved by applying a simple correction to the single-crystal results

  2. The effects of bacteria on crystalline rock

    International Nuclear Information System (INIS)

    Brown, D.A.

    1994-01-01

    Many reactions involving inorganic minerals at water-rock interfaces have now been recognized to be bacterially mediated; these reactions could have a significant effect in the excavation of vaults for toxic and radioactive waste disposal. To investigate the role that bacteria play in the natural aqueous environment of crystalline rock the microbial growth factors of nutrition, energy and environment are described. Microbial activity has been investigated in Atomic Energy of Canada's Underground Research Laboratory (URL), situated in the Archean granitic Lac du Bonnet Batholith, Winnipeg, Manitoba. Faults, initiated in the Early Proterozoic, and later-formed fractures, provide ground-water pathways. Planktonic bacteria, free-swimming in the groundwater, have been observed in over 100 underground borehole samples. The number of bacteria varied from 10 3 to 10 5 mL -1 and appeared to decrease with depth and with increased salinity of the water. However, in the natural environment of deep (100-500 m) crystalline rocks, where nutrition is limited, formation of biofilms by sessile bacteria is a successful survival strategy. Natural biofilms at the URL and biofilms grown in bioreactors have been studied. The biofilms can accumulate different elements, depending upon the local environment. Precipitates of iron have been found in all the biofilms studied, where they are either passively accumulated or utilized as an energy source. Within the biofilm active and extensive biogeochemical immobilization of dissolved elements is controlled by distinct bacterial activities which are sufficiently discrete for hematite and siderite to be precipitated in close proximity

  3. Optical properties of crystalline semiconductors and dielectrics

    International Nuclear Information System (INIS)

    Forouhi, A.R.; Bloomer, I.

    1988-01-01

    A new formulation for the complex index of refraction, N(E) = n(E)-ik(E), as a function of photon energy E, for crystalline semiconductors and dielectrics is developed based on our previous derivation of N(E) for amorphous materials. The extinction coefficient k(E) is deduced from a one-electron model with finite lifetime for the excited electron state. The refractive index n(E) is then derived from the Kramers-Kronig relation as the Hilbert transform of k(E). It is shown that n(∞)>1. Excellent agreement is found between our equations for n(E) and k(E) and published measured values for crystalline Si, Ge, GaP, GaAs, GaSb, InP, InAs, InSb, SiC, cubic C, and α-SiO 2 , over a wide range of energies (∼0--20 eV). Far fewer parameters, all of which have physical significance, are required and they can be determined for a particular material from the position and strength of the peaks in the k spectrum

  4. Molecular reorientations in a substance with liquid-crystalline and plastic-crystalline phases

    International Nuclear Information System (INIS)

    Nguyen, Xuan Phuc.

    1986-05-01

    Results of dielectric relaxation (DR), quasielastic neutron scattering (QNS), far infrared absorption (FIR), proton magnetic resonance (PMR), differential scanning calorimetry (DSC) and preliminary X-ray diffraction measurements on the di-n-pentyloxyazoxybenzene (5.OAOB) are presented. The measurements carried out by all these methods showed that 5.OAOB exhibits a nontypical for liquid-crystalline materials phase diagram. It has two mesophases: a nematic (N) and an ''intermediate'' crystalline phase just below it. A complex interpretation of results obtained is given. All suggestions concerning the character of reorientational motions of the molecule as a whole as well as of its segments in mesomorphic phases are analyzed. From comparison of the DR and QNS studies one can conclude that in the N phase the molecule as a whole performs rotational diffusion around the long axis (τ DR ∼ 100 ps) and at the same time the two moieties perform faster independent reorientations around N - benzene rings bonds withτ QNS ∼ 5 ps. On the basis of various experimental data it is shown that the CrI phase is a plastic-crystalline phase for which the molecule and its segments perform fast stochastic unaxial reorientations. This is the first case where the existence of such a phase in liquid-crystalline materials has been experimentally confirmed. (author)

  5. Epitaxial growth of silicon and germanium on (100-oriented crystalline substrates by RF PECVD at 175 °C

    Directory of Open Access Journals (Sweden)

    Mauguin O.

    2012-11-01

    Full Text Available We report on the epitaxial growth of crystalline Si and Ge thin films by standard radio frequency plasma enhanced chemical vapor deposition at 175 °C on (100-oriented silicon substrates. We also demonstrate the epitaxial growth of silicon films on epitaxially grown germanium layers so that multilayer samples sustaining epitaxy could be produced. We used spectroscopic ellipsometry, Raman spectroscopy, transmission electron microscopy and X-ray diffraction to characterize the structure of the films (amorphous, crystalline. These techniques were found to provide consistent results and provided information on the crystallinity and constraints in such lattice-mismatched structures. These results open the way to multiple quantum-well structures, which have been so far limited to few techniques such as Molecular Beam Epitaxy or MetalOrganic Chemical Vapor Deposition.

  6. Compressive deformation of in situ formed bulk metallic glass composites

    Energy Technology Data Exchange (ETDEWEB)

    Clausen, B. [Lujan Neutron Science Center, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Lee, S.Y. [Department of Materials Science and Engineering, Iowa State University, Ames, IA 50011 (United States); Ustuendag, E. [Department of Materials Science and Engineering, Iowa State University, Ames, IA 50011 (United States)]. E-mail: ustundag@iastate.edu; Kim, C.P. [Liquidmetal Technologies, Lake Forest, CA 92630 (United States); Brown, D.W. [Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Bourke, M.A.M. [Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)

    2006-02-15

    A bulk metallic glass matrix composite with dendc second phase precipitates was investigated using neutron diffraction and self-consistent modeling (SCM) to ascertain its deformation mechanisms. The compressive behavior of both the composite and the second phase (in its monolithic form) were investigated. The diffraction data were compared to the predictions of a new SCM resulting in good agreement. For the first time, this model considered both amorphous and crystalline phases and allowed the calculation of single crystal elastic constants from polycrystalline diffraction data. It was shown that the ductile second phase yielded first upon loading, and this was followed by multiple shear band formation in the matrix, a process which enhanced the ductility of the composite.

  7. Compressive deformation of in situ formed bulk metallic glass composites

    International Nuclear Information System (INIS)

    Clausen, B.; Lee, S.Y.; Ustuendag, E.; Kim, C.P.; Brown, D.W.; Bourke, M.A.M.

    2006-01-01

    A bulk metallic glass matrix composite with dendritic second phase precipitates was investigated using neutron diffraction and self-consistent modeling (SCM) to ascertain its deformation mechanisms. The compressive behavior of both the composite and the second phase (in its monolithic form) were investigated. The diffraction data were compared to the predictions of a new SCM resulting in good agreement. For the first time, this model considered both amorphous and crystalline phases and allowed the calculation of single crystal elastic constants from polycrystalline diffraction data. It was shown that the ductile second phase yielded first upon loading, and this was followed by multiple shear band formation in the matrix, a process which enhanced the ductility of the composite

  8. Test-to-Failure of Crystalline Silicon Modules: Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Hacke, P.; Terwilliger, K.; Glick, S.; Trudell, D.; Bosco, N.; Johnston, S.; Kurtz, S. R.

    2010-10-01

    Accelerated lifetime testing of five crystalline silicon module designs was carried out according to the Terrestrial Photovoltaic Module Accelerated Test-to-Failure Protocol. This protocol compares the reliability of various module constructions on a quantitative basis. The modules under test are subdivided into three accelerated lifetime testing paths: 85..deg..C/85% relative humidity with system bias, thermal cycling between ?40..deg..C and 85..deg..C, and a path that alternates between damp heat and thermal cycling. The most severe stressor is damp heat with system bias applied to simulate the voltages that modules experience when connected in an array. Positive 600 V applied to the active layer with respect to the grounded module frame accelerates corrosion of the silver grid fingers and degrades the silicon nitride antireflective coating on the cells. Dark I-V curve fitting indicates increased series resistance and saturation current around the maximum power point; however, an improvement in junction recombination characteristics is obtained. Shunt paths and cell-metallization interface failures are seen developing in the silicon cells as determined by electroluminescence, thermal imaging, and I-V curves in the case of negative 600 V bias applied to the active layer. Ability to withstand electrolytic corrosion, moisture ingress, and ion drift under system voltage bias are differentiated.

  9. Tailor cutting of crystalline solar cells by laser micro jet

    Science.gov (United States)

    Bruckert, F.; Pilat, E.; Piron, P.; Torres, P.; Carron, B.; Richerzhagen, B.; Pirot, M.; Monna, R.

    2012-03-01

    Coupling a laser into a hair thin water micro jet (Laser Micro Jet, LMJ) for cutting applications offers a wide range of processes that are quite unique. As the laser beam is guided by internal reflections inside of a liquid cylinder, the cuts are naturally straight and do not reflect any divergence as otherwise occurs with an unguided laser beam. Furthermore, having a liquid media at the point of contact ensures a fast removal of heat and eventual debris ensuring clean cuts, which are free of any burrs. Many applications have indeed been developed for a large variety of materials, which are as different as e.g. diamond, silicon, aluminum, ceramic and hard metals. The photovoltaic industry has enjoyed in the last decades tremendous growth rates, which are still projected into the future. We focus here on the segment of Building Integrated PV (BIPV), which requests tailored solutions to actual buildings and not-one-fits-it-all standardized modules. Having the option to tailor cut solar cells opens a new field of BIPV applications. For the first time, finished crystalline solar cells have been LMJ cut into predetermined shapes. First results show that the cut is clean and neat. Preliminary solar performance measurements are positive. This opens a new avenue of tailored made modules instead of having to rely on the one-fits-alloy approach used so far.

  10. Metal-metal-hofteproteser

    DEFF Research Database (Denmark)

    Ulrich, Michael; Overgaard, Søren; Penny, Jeannette

    2014-01-01

    In Denmark 4,456 metal-on-metal (MoM) hip prostheses have been implanted. Evidence demonstrates that some patients develope adverse biological reactions causing failures of MoM hip arthroplasty. Some reactions might be systemic. Failure rates are associated with the type and the design of the Mo...

  11. Fate and transport of metals in H2S-rich waters at a treatment wetland

    Directory of Open Access Journals (Sweden)

    Frandsen Angela K

    2001-02-01

    Full Text Available The aqueous geochemistry of Zn, Cu, Cd, Fe, Mn and As is discussed within the context of an anaerobic treatment wetland in Butte, Montana. The water being treated had a circum-neutral pH with high concentrations of trace metals and sulfate. Reducing conditions in the wetland substrate promoted bacterial sulfate reduction (BSR and precipitation of dissolved metal as sulfide minerals. ZnS was the most common sulfide phase found, and consisted of framboidal clusters of individual spheres with diameters in the submicron range. Some of the ZnS particles passed through the subsurface flow, anaerobic cells in suspended form. The concentration of "dissolved" trace metals (passing through a 0.45 μm filter was monitored as a function of H2S concentration, and compared to predicted solubilities based on experimental studies of aqueous metal complexation with dissolved sulfide. Whereas the theoretical predictions produce "U-shaped" solubility curves as a function of H2S, the field data show a flat dependence of metal concentration on H2S. Observed metal concentrations for Zn, Cu and Cd were greater than the predicted values, particularly at low H2S concentration, whereas Mn and As were undersaturated with their respective metal sulfides. Results from this study show that water treatment facilities employing BSR have the potential to mobilize arsenic out of mineral substrates at levels that may exceed regulatory criteria. Dissolved iron was close to equilibrium saturation with amorphous FeS at the higher range of sulfide concentrations observed (>0.1 mmol H2S, but was more likely constrained by goethite at lower H2S levels. Inconsistencies between our field results and theoretical predictions may be due to several problems, including: (i a lack of understanding of the form, valence, and thermodynamic stability of poorly crystalline metal sulfide precipitates; (ii the possible influence of metal sulfide colloids imparting an erroneously high "dissolved

  12. Metallated metal-organic frameworks

    Energy Technology Data Exchange (ETDEWEB)

    Bury, Wojciech; Farha, Omar K.; Hupp, Joseph T.; Mondloch, Joseph E.

    2017-08-22

    Porous metal-organic frameworks (MOFs) and metallated porous MOFs are provided. Also provided are methods of metallating porous MOFs using atomic layer deposition and methods of using the metallated MOFs as catalysts and in remediation applications.

  13. Characterization of crystalline structures in Opuntia ficus-indica

    OpenAIRE

    Contreras-Padilla, Margarita; Rivera-Muñoz, Eric M.; Gutiérrez-Cortez, Elsa; del López, Alicia Real; Rodríguez-García, Mario Enrique

    2014-01-01

    This research studies the crystalline compounds present in nopal (Opuntia ficus-indica) cladodes. The identification of the crystalline structures was performed using X-ray diffraction, scanning electron microscopy, mass spectrometry, and Fourier transform infrared spectroscopy. The crystalline structures identified were calcium carbonate (calcite) [CaCO3], calcium-magnesium bicarbonate [CaMg(CO3)2], magnesium oxide [MgO], calcium oxalate monohydrate [Ca(C2O4)•(H2O)], potassium peroxydiphosph...

  14. Dangling bonds and crystalline inclusions in amorphous materials

    Energy Technology Data Exchange (ETDEWEB)

    Ferrari, L [Ferrara Univ. (Italy). Ist. di Matematica; Russo, G [Bologna Univ. (Italy). Ist. di Fisica

    1981-02-07

    It is suggested that on the surface of crystalline inclusions dangling bond formation is favoured due to unbalanced local stresses. The energy for bond tearings is probably originated from the exothermic process leading to the crystalline inclusion configuration which is more stable than the original amorphous one. A thermodynamical calculation is performed giving the ratio nsub(k) of crystalline inclusions having k dangling bonds on their surface.

  15. Used Fuel Disposition in Crystalline Rocks: FY16 Progress Report

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Y. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Hadgu, Teklu [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Kalinina, Elena Arkadievna [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Jerden, James L. [Argonne National Lab. (ANL), Argonne, IL (United States); Copple, Jacqueline M. [Argonne National Lab. (ANL), Argonne, IL (United States); Cruse, T. [Argonne National Lab. (ANL), Argonne, IL (United States); Ebert, W. [Argonne National Lab. (ANL), Argonne, IL (United States); Buck, E. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Eittman, R. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Tinnacher, R. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Tournassat, Christophe [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Davis, J. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Viswanathan, H. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Chu, S. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Dittrich, T. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Hyman, F. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Karra, S. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Makedonska, N. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Reimus, P. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Zavarin, Mavrik [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Joseph, C. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2016-09-21

    The objective of the Crystalline Disposal R&D Work Package is to advance our understanding of long-term disposal of used fuel in crystalline rocks and to develop necessary experimental and computational capabilities to evaluate various disposal concepts in such media. FY16 continued to be a successful year in both experimental and modeling arenas in evaluation of used fuel disposal in crystalline rocks. The work covers a wide range of research topics identified in the R&D plan.

  16. United States Crystalline Repository Project - key research areas

    International Nuclear Information System (INIS)

    Patera, E.S.

    1986-01-01

    The Crystalline Repository Project is responsible for siting the second high-level nuclear waste repository in crystalline rock for the US Department of Energy. A methodology is being developed to define data and information needs and a way to evaluate that information. The areas of research the Crystalline Repository Project is involved in include fluid flow in a fractured network, coupled thermal, chemical and flow processes and cooperation in other nations and OECD research programs

  17. Effects of stoichiometry on the transport properties of crystalline phase-change materials.

    Science.gov (United States)

    Zhang, Wei; Wuttig, Matthias; Mazzarello, Riccardo

    2015-09-03

    It has recently been shown that a metal-insulator transition due to disorder occurs in the crystalline state of the GeSb2Te4 phase-change compound. The transition is triggered by the ordering of the vacancies upon thermal annealing. In this work, we investigate the localization properties of the electronic states in selected crystalline (GeTe)x-(Sb2Te3)y compounds with varying GeTe content by large-scale density functional theory simulations. In our models, we also include excess vacancies, which are needed to account for the large carrier concentrations determined experimentally. We show that the models containing a high concentration of stoichiometric vacancies possess states at the Fermi energy localized inside vacancy clusters, as occurs for GeSb2Te4. On the other hand, the GeTe-rich models display metallic behavior, which stems from two facts: a) the tail of localized states shrinks due to the low probability of having sizable vacancy clusters, b) the excess vacancies shift the Fermi energy to the region of extended states. Hence, a stoichiometry-controlled metal-insulator transition occurs. In addition, we show that the localization properties obtained by scalar-relativistic calculations with gradient-corrected functionals are unaffected by the inclusion of spin-orbit coupling or the use of hybrid functionals.

  18. Enhanced superconductivity and superconductor to insulator transition in nano-crystalline molybdenum thin films

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, Shilpam; Amaladass, E.P. [Condensed Matter Physics Division, Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam 603102 (India); Sharma, Neha [Surface & Nanoscience Division, Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam 603102 (India); Harimohan, V. [Condensed Matter Physics Division, Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam 603102 (India); Amirthapandian, S. [Materials Physics Division, Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam 603102 (India); Mani, Awadhesh, E-mail: mani@igcar.gov.in [Condensed Matter Physics Division, Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam 603102 (India)

    2017-06-01

    Disorder driven superconductor to insulator transition via intermediate metallic regime is reported in nano-crystalline thin films of molybdenum. The nano-structured thin films have been deposited at room temperature using DC magnetron sputtering at different argon pressures. The grain size has been tuned using deposition pressure as the sole control parameter. A variation of particle sizes, room temperature resistivity and superconducting transition has been studied as a function of deposition pressure. The nano-crystalline molybdenum thin films are found to have large carrier concentration but very low mobility and electronic mean free path. Hall and conductivity measurements have been used to understand the effect of disorder on the carrier density and mobilities. Ioffe-Regel parameter is shown to correlate with the continuous metal-insulator transition in our samples. - Highlights: • Thin films of molybdenum using DC sputtering have been deposited on glass. • Argon background pressure during sputtering was used to tune the crystallite sizes of films. • Correlation in deposition pressure, disorder and particle sizes has been observed. • Disorder tuned superconductor to insulator transition along with an intermediate metallic phase has been observed. • Enhancement of superconducting transition temperature and a dome shaped T{sub C} vs. deposition pressure phase diagram has been observed.

  19. Electrical Conductivity in Transition Metals

    Science.gov (United States)

    Talbot, Christopher; Vickneson, Kishanda

    2013-01-01

    The aim of this "Science Note" is to describe how to test the electron-sea model to determine whether it accurately predicts relative electrical conductivity for first-row transition metals. In the electron-sea model, a metal crystal is viewed as a three-dimensional array of metal cations immersed in a sea of delocalised valence…

  20. Hydrogen storage in metal-organic frameworks: A review

    CSIR Research Space (South Africa)

    Langmi, Henrietta W

    2014-05-01

    Full Text Available Metal-organic frameworks (MOFs) for hydrogen storage have continued to receive intense interest over the past decade. MOFs are a class of organic-inorganic hybrid crystalline materials consisting of metallic moieties that are linked by strong...

  1. Quasi-crystalline geometry for architectural structures

    DEFF Research Database (Denmark)

    Weizierl, Barbara; Wester, Ture

    2001-01-01

    Artikel på CD-Rom 8 sider. The quasi-crystal (QC) type of material was discovered in 1983 by Dan Schechtman from Technion, Haifa. This new crystalline structure of material broke totally with the traditional conception of crystals and geometry introducing non-periodic close packing of cells...... with fivefold symmetry in 3D space. The quasi-crystal geometry can be constructed from two different cubic cells with identical rhombic facets, where the relation between the diagonals is the golden section. All cells have identical rhombic faces, identical edges and identical icosahedral/dedecahedral nodes....... The purpose of the paper is to investigate some possibilities for the application of Quasi-Crystal geometry for structures in architecture. The basis for the investigations is A: to use the Golden Cubes (the two different hexahedra consisting of rhombic facets where the length of the diagonals has the Golden...

  2. (Preoxidation cleaning optimization for crystalline silicon)

    Energy Technology Data Exchange (ETDEWEB)

    1991-01-01

    A series of controlled experiments has been performed in Sandia's Photovoltaic Device Fabrication Laboratory to evaluate the effect of various chemical surface treatments on the recombination lifetime of crystalline silicon wafers subjected to a high-temperature dry oxidation. From this series of experiments we have deduced a relatively simple yet effective cleaning sequence. We have also evaluated the effect of different chemical damage-removal etches for improving the recombination lifetime and surface smoothness of mechanically lapped wafers. This paper presents the methodology used, the experimental results obtained, and our experience with using this process on a continuing basis over a period of many months. 7 refs., 4 figs., 1 tab.

  3. Ground Water movement in crystalline rock aquifers

    International Nuclear Information System (INIS)

    Serejo, A.N.C.; Freire, C.; Siqueira, H.B. de; Frischkorn, H.; Torquato, J.R.F.; Santiago, M.M.F.; Barbosa, P.C.

    1984-01-01

    Ground water movement studies were performed in crystalline rock aquifers from the upper Acarau River hydrographic basin, state of Ceara, Brazil. The studies included carbon-14, 18 O/ 16 O and tritium measurements as well as chemical analysis. A total of 35 wells were surveyed during drought seasons. Carbon-14 values displayed little variation which implied that the water use was adequate despite of the slower recharge conditions. Fairly constant isotopic 18 O/ 16 O ratio values in the wells and their similarity with rainwater values indicated that the recharge is done exclusively by pluvial waters. A decreasing tendency within the tritium concentration values were interpreted as a periodic rainwater renewal for these aquifers. The chemical analysis demonstrated that there is in fact no correlation between salinity and the time the water remains in the aquifer itself. (D.J.M.) [pt

  4. Liquid crystalline order of carbon nanotubes

    Science.gov (United States)

    Georgiev, Georgi; Ahlawat, Aditya; Mulkern, Brian; Doyle, Robert; Mongeau, Jennifer; Ogilvie, Alex

    2007-03-01

    Topological defects formed during phase transitions in liquid crystals provide a direct proof of the standard Cosmological model and are direct links to the Early Universe. On the other hand in Nanotechnology, carbon nanotubes can be manipulated and oriented directly by changing the liquid crystalline state of the nanotubes, in combination with organic liquid crystals. Currently there are no nano-assemblers, which makes the liquid crystal state of the nanotubes, one of the few ways of controlling them. We show the design of a fast and efficient polarized light ellipsometric system (a new modification of previous optical systems) that can provide fast quantitative real time measurements in two dimensions of the formation of topological defects in liquid crystals during phase transitions in lab settings. Our aim is to provide fundamental information about the formation of optically anisotropic structures in liquid crystals and the orientation of carbon nanotubes in electric field.

  5. Semiclassical and quantum polarons in crystalline acetanilide

    Science.gov (United States)

    Hamm, P.; Tsironis, G. P.

    2007-08-01

    Crystalline acetanilide is a an organic solid with peptide bond structure similar to that of proteins. Two states appear in the amide I spectral region having drastically different properties: one is strongly temperature dependent and disappears at high temperatures while the other is stable at all temperatures. Experimental and theoretical work over the past twenty five years has assigned the former to a selftrapped state while the latter to an extended free exciton state. In this article we review the experimental and theoretical developments on acetanilide paying particular attention to issues that are still pending. Although the interpretation of the states is experimentally sound, we find that specific theoretical comprehension is still lacking. Among the issues that that appear not well understood is the effective dimensionality of the selftrapped polaron and free exciton states.

  6. Structural Analysis of Aromatic Liquid Crystalline Polyesters

    Directory of Open Access Journals (Sweden)

    Arpad Somogyi

    2011-01-01

    Full Text Available Laboratory preparations of liquid crystalline prepolymers, distillates accompanying prepolymers, final polymers, and sublimates accompanying final polymers were examined. NaOD/D2O depolymerization of prepolymers and polymers back to monomers with integration of the 1H NMR spectra showed up to 6% excess of carboxyls over phenol groups, caused partly by loss of the low-boiling comonomer hydroquinone through distillation during prepolymerization and leaving anhydride units in the polymer chain. ESI− MS and MS/MS of hexafluoroisopropanol extracts of the prepolymer detected small molecules including some containing anhydride groups; ESI+ MS showed the presence of small cyclic oligomers. 1H NMR (including TOCSY spectra provided more quantitative analyses of these oligomers. The final polymerization increases the length of the polymer chains and sublimes out the small oligomers. Anhydride linkages remaining in the polymer must make LCP’s more susceptible to degradation by nucleophilic reagents such as water, alkalis, and amines.

  7. Nanodefects in ultrahard crystalline cubic boron nitride

    International Nuclear Information System (INIS)

    Nistor, S. V.; Stefan, M.; Goovaerts, E.; Schoemaker, D.

    2002-01-01

    Cubic boron nitride (cBN), the second hardest known material after diamond, exhibits high thermal conductivity and an excellent ability to be n or p doped, which makes it a strong candidate for the next generation of high-temperature micro optical and micro electronic devices. According to recent studies, cBN exhibits a better resistance to radiation damage than diamond, which suggests potential applications in extreme radiation environments. Crystalline cBN powders of up to 0.5 mm linear size is obtained in a similar way as diamond, by catalytic conversion of hexagonal BN (hBN) to cBN at even higher pressures (> 5GPa) and temperatures (∼ 1900 K). Considering the essential role played by the nanodefects (point defects and impurities) in determining its physical properties, it is surprising how limited is the amount of published data concerning the properties of nanodefects in this material, especially by Electron Paramagnetic Resonance (EPR) spectroscopy, the most powerful method for identification and characterization of nanodefects in both insulators and semiconductors. This seems to be due mainly to the absence of natural cBN gems and the extreme difficulties in producing even mm 3 sized synthetic crystals. We shall present our recent EPR studies on cBN crystalline powders, performed in a broad temperature range from room temperature (RT) down to 1.2 K on several sorts of large size cBN powder grits of yellow and amber color for industrial applications. Previous multifrequency (9.3 GHz and 95 GHz) EPR studies of brown to black cBN crystallites prepared with excess of boron, resulted in the discovery of two new types of paramagnetic point defects with different spectral properties, called the D1 and D2 centers. Our X(9.3 GHz)-band EPR investigations resulted in the observation in amber cBN crystalline powders of a spectrum with a strong temperature dependence of the lineshape. It was found that for high and low temperatures, respectively, the numerical

  8. Modeling of Crystalline Silicotitanate Ion Exchange Columns

    International Nuclear Information System (INIS)

    Walker, D.D.

    1999-01-01

    Non-elutable ion exchange is being considered as a potential replacement for the In-Tank Precipitation process for removing cesium from Savannah River Site (SRS) radioactive waste. Crystalline silicotitanate (CST) particles are the reference ion exchange medium for the process. A major factor in the construction cost of this process is the size of the ion exchange column required to meet product specifications for decontaminated waste. To validate SRS column sizing calculations, SRS subcontracted two reknowned experts in this field to perform similar calculations: Professor R. G. Anthony, Department of Chemical Engineering, Texas A ampersand 038;M University, and Professor S. W. Wang, Department of Chemical Engineering, Purdue University. The appendices of this document contain reports from the two subcontractors. Definition of the design problem came through several meetings and conference calls between the participants and SRS personnel over the past few months. This document summarizes the problem definition and results from the two reports

  9. Amorphous silicon crystalline silicon heterojunction solar cells

    CERN Document Server

    Fahrner, Wolfgang Rainer

    2013-01-01

    Amorphous Silicon/Crystalline Silicon Solar Cells deals with some typical properties of heterojunction solar cells, such as their history, the properties and the challenges of the cells, some important measurement tools, some simulation programs and a brief survey of the state of the art, aiming to provide an initial framework in this field and serve as a ready reference for all those interested in the subject. This book helps to "fill in the blanks" on heterojunction solar cells. Readers will receive a comprehensive overview of the principles, structures, processing techniques and the current developmental states of the devices. Prof. Dr. Wolfgang R. Fahrner is a professor at the University of Hagen, Germany and Nanchang University, China.

  10. Metal - Insulator Transition Driven by Vacancy Ordering in GeSbTe Phase Change Materials

    OpenAIRE

    Bragaglia, Valeria; Arciprete, Fabrizio; Privitera, Stefania; Rimini, Emanuele; Mazzarello, Riccardo; Calarco, Raffaella; Zhang, Wei; Mio, Antonio Massimiliano; Zallo, Eugenio; Perumal, Karthick; Giussani, Alessandro; Cecchi, Stefano; Boschker, Jos Emiel; Riechert, Henning

    2016-01-01

    Phase Change Materials (PCMs) are unique compounds employed in non-volatile random access memory thanks to the rapid and reversible transformation between the amorphous and crystalline state that display large differences in electrical and optical properties. In addition to the amorphous-to-crystalline transition, experimental results on polycrystalline GeSbTe alloys (GST) films evidenced a Metal-Insulator Transition (MIT) attributed to disorder in the crystalline phase. Here we report on a f...

  11. Nonlinear optics of liquid crystalline materials

    International Nuclear Information System (INIS)

    Khoo, Iam Choon

    2009-01-01

    Liquid crystals occupy an important niche in nonlinear optics as a result of their unique physical and optical properties. Besides their broadband birefringence and transparency, abilities to self-assemble into various crystalline phases and to conform to various flexible forms and shapes, liquid crystals are compatible with almost all other optoelectronic materials and technology platforms. In both isotropic and ordered phases, liquid crystals possess extraordinarily large optical nonlinearities that stretch over multiple time scales. To date, almost all conceivable nonlinear optical phenomena have been observed in a very broad spectrum spanning the entire visible to infrared and beyond. In this review, we present a self-contained complete discussion of the optical nonlinearities of liquid crystals, and a thorough review of a wide range of nonlinear optical processes and phenomena enabled by these unique properties. Starting with a brief historical account of the development of nonlinear optical studies of the mesophases of liquid crystals, we then review various liquid crystalline materials and structures, and their nonlinear optical properties. Emphasis is placed on the nematic phase, which best exemplifies the dual nature of liquid crystals, although frequent references to other phases are also made. We also delve into recent work on novel structures such as photonic crystals, metamaterials and nanostructures and their special characteristics and emergent properties. The mechanisms and complex nonlocal dynamics of optical nonlinearities associated with laser induced director axis reorientation, thermal, density, and order parameter fluctuations, space charge field formation and photorefractivity are critically reviewed as a foundation for the discussions of various nonlinear optical processes detailed in this paper

  12. Quantum vibrational polarons: Crystalline acetanilide revisited

    Science.gov (United States)

    Hamm, Peter; Edler, Julian

    2006-03-01

    We discuss a refined theoretical description of the peculiar spectroscopy of crystalline acetanilide (ACN). Acetanilide is a molecular crystal with quasi-one-dimensional chains of hydrogen-bonded units, which is often regarded as a model system for the vibrational spectroscopy of proteins. In linear spectroscopy, the CO stretching (amide I) band of ACN features a double-peak structure, the lower of which shows a pronounced temperature dependence which has been discussed in the context of polaron theory. In nonlinear spectroscopy, both of these peaks respond distinctly differently. The lower-frequency band exhibits the anharmonicity expected from polaron theory, while the higher-frequency band responds as if it were quasiharmonic. We have recently related the response of the higher-frequency band to that of a free exciton [J. Edler and P. Hamm, J. Chem. Phys. 117, 2415 (2002)]. However, as discussed in the present paper, the free exciton is not an eigenstate of the full quantum version of the Holstein polaron Hamiltonian, which is commonly used to describe these phenomena. In order to resolve this issue, we present a numerically exact solution of the Holstein polaron Hamiltonian in one dimension (1D) and 3D. In 1D, we find that the commonly used displaced oscillator picture remains qualitatively correct, even for relatively large exciton coupling. However, the result is not in agreement with the experiment, as it fails to explain the free-exciton band. In contrast, when taking into account the 3D nature of crystalline acetanilide, certain parameter regimes exist where the displaced oscillator picture breaks down and states appear in the spectrum that indeed exhibit the characteristics of a free exciton. The appearance of these states is a speciality of vibrational polarons, whose source of exciton coupling is transition dipole coupling which is expected to have opposite signs of interchain and intrachain coupling.

  13. The effect of doped zinc on the structural properties of nano-crystalline (Se{sub 0.8}Te{sub 0.2}){sub 100-x}Zn{sub x}

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Arun, E-mail: arunkumar82@pu.ac.in [Department of Physics, Panjab University, Chandigarh, INDIA-160014. (India); Guru Nanak National College, Doraha, Panjab, INDIA-141421. (India); Singh, Harkawal; Gill, P. S. [Sri Guru Gobind Singh College, Sector-26, Chandigarh, INDIA-160026. (India); Goyal, Navdeep, E-mail: n.goyal@pu.ac.in [Department of Physics, Panjab University, Chandigarh, INDIA-160014. (India)

    2016-05-06

    The effect of metallic zinc (Zn) on the structural properties of (Se{sub 0.8}Te{sub 0.2}){sub 1-X}Zn{sub X} (x=0, 2, 6, 8, 10) samples analyzed by X-ray Diffraction (XRD). The presence of sharp peaks in XRD patterns confirmed the crystalline nature of the samples and is indexed in orthorhombic crystal structure. XRD studies predicts that the average particle size of all the samples are about 46.29 nm, which is less than 100 nm and hence have strong tendency of agglomeration. Williamson-Hall plot method was used to evaluate the lattice strain. The dislocation density and no. of unit cells of the samples were calculated which show the inverse relation with each other. Morphology index derived from FWHM of XRD data explains the direct relationship with the particle size.

  14. Current enhancement in crystalline silicon photovoltaic by low-cost nickel silicide back contact

    KAUST Repository

    Bahabry, R. R.; Gumus, A.; Kutbee, A. T.; Wehbe, N.; Ahmed, S. M.; Ghoneim, M. T.; Lee, K. -T.; Rogers, J. A.; Hussain, M. M.

    2016-01-01

    We report short circuit current (Jsc) enhancement in crystalline silicon (C-Si) photovoltaic (PV) using low-cost Ohmic contact engineering by integration of Nickel mono-silicide (NiSi) for back contact metallization as an alternative to the status quo of using expensive screen printed silver (Ag). We show 2.6 mA/cm2 enhancement in the short circuit current (Jsc) and 1.2 % increment in the efficiency by improving the current collection due to the low specific contact resistance of the NiSi on the heavily Boron (B) doped Silicon (Si) interface.

  15. Computer-learning methods in forecasting crystalline phases in ternary systems containing group V elements

    Energy Technology Data Exchange (ETDEWEB)

    Kiseleva, N.N.; Burkhanov, G.S.

    1988-05-01

    New ABC compounds have been forecast as having structures of TiNiSi, ZrNiAl, MgAgAs and PbFCl types, while AB/sub 2/C/sub 2/ ones have structures of ThCr/sub 2/Si/sub 2/ and CaAl/sub 2/Si/sub 2/ (C = P, As, Sb, or Bi, while A and B are metals or semimetals). Only the fundamental properties of the elements are used. Cybernetic methods and computer training are effective in forecasting new crystalline phases.

  16. Study of point defects in non crystalline alloys by high temperature mass transport experiments

    International Nuclear Information System (INIS)

    Limoge, Y.

    1986-09-01

    We present in this communication the results of new experiments designed to study the mass transport mechanism in non-crystalline metallic alloys. They are based on the isothermal measurement of the crystallization kinetics, either without constraint or under electron irradiation or hydrostatic pressure. These experiments show that in the alloys studied, (FeNi) 8 (Pb) 2 and Ni 6 Nb 4 ), irradiation enhances the diffusion on the one hand, and on the other that there exist an activation volume for diffusion, of the order of one atomic volume. We discuss then the atomic model of diffusion needed to explain our results

  17. Nanoscale silver-assisted wet etching of crystalline silicon for anti-reflection surface textures.

    Science.gov (United States)

    Li, Rui; Wang, Shuling; Chuwongin, Santhad; Zhou, Weidong

    2013-01-01

    We report here an electro-less metal-assisted chemical etching (MacEtch) process as light management surface-texturing technique for single crystalline Si photovoltaics. Random Silver nanostructures were formed on top of the Si surface based on the thin film evaporation and annealing process. Significant reflection reduction was obtained from the fabricated Si sample, with approximately 2% reflection over a wide spectra range (300 to 1050 nm). The work demonstrates the potential of MacEtch process for anti-reflection surface texture fabrication of large area, high efficiency, and low cost thin film solar cell.

  18. Current enhancement in crystalline silicon photovoltaic by low-cost nickel silicide back contact

    KAUST Repository

    Bahabry, R. R.

    2016-11-30

    We report short circuit current (Jsc) enhancement in crystalline silicon (C-Si) photovoltaic (PV) using low-cost Ohmic contact engineering by integration of Nickel mono-silicide (NiSi) for back contact metallization as an alternative to the status quo of using expensive screen printed silver (Ag). We show 2.6 mA/cm2 enhancement in the short circuit current (Jsc) and 1.2 % increment in the efficiency by improving the current collection due to the low specific contact resistance of the NiSi on the heavily Boron (B) doped Silicon (Si) interface.

  19. A better ferrimagnetic half-metal LuCu{sub 3}Mn{sub 4}O{sub 12}: Predicted from first-principles investigation

    Energy Technology Data Exchange (ETDEWEB)

    Lv Shuhui; Li Hongping [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Graduate School, Chinese Academy of Sciences, Beijing 100049 (China); Han Deming; Wu Zhijian [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Liu Xiaojuan, E-mail: lxjuan@ciac.jl.c [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Meng Jian, E-mail: jmeng@ciac.jl.c [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China)

    2011-03-15

    Electronic structure calculations based on density functional theory (DFT) within the generalized gradient approximation (GGA) and GGA+U for manganite cuprate compound LuCu{sub 3}Mn{sub 4}O{sub 12} have been performed, using the full-potential linearized augmented plane wave method. The calculated results indicate that LuCu{sub 3}Mn{sub 4}O{sub 12} is ferrimagnetic and half-metallic in both GGA and GGA+U calculations. The minority-spin band gap is 0.7 eV within GGA, which is larger than that of LaCu{sub 3}Mn{sub 4}O{sub 12} (0.3 eV), indicating its better half-metallicity. Further, the minority-spin gap enlarges from 0.7 to 2.8 eV with U taken into account, and simultaneously the Fermi level being shifted to the middle of the gap, making the half-metallic energy gap to be 1.21 eV. These results demonstrate that electronic correlation effect enhances the stability of half-metallic property. These facts make this system interesting candidates for applications in spintronic devices. - Research highlights: The electronic and magnetic properties of LuCu{sub 3}Mn{sub 4}O{sub 12} are analyzed. Both GGA and GGA+U methods are reported and compared. A better half-metal LuCu{sub 3}Mn{sub 4}O{sub 12} is obtained with large half-metallic gap. The results agree very well with the experimental data.

  20. Transistors using crystalline silicon devices on glass

    Science.gov (United States)

    McCarthy, Anthony M.

    1995-01-01

    A method for fabricating transistors using single-crystal silicon devices on glass. This method overcomes the potential damage that may be caused to the device during high voltage bonding and employs a metal layer which may be incorporated as part of the transistor. This is accomplished such that when the bonding of the silicon wafer or substrate to the glass substrate is performed, the voltage and current pass through areas where transistors will not be fabricated. After removal of the silicon substrate, further metal may be deposited to form electrical contact or add functionality to the devices. By this method both single and gate-all-around devices may be formed.

  1. Characteristic electron energy loss spectra in SiC buried layers formed by C+ implantation into crystalline silicon

    International Nuclear Information System (INIS)

    Yan Hui; Chen Guanghua; Kwok, R.W.M.

    1998-01-01

    SiC buried layers were synthesized by a metal vapor vacuum arc ion source, with C + ions implanted into crystalline Si substrates. According to X-ray photoelectron spectroscopy, the characteristic electron energy loss spectra of the SiC buried layers were studied. It was found that the characteristic electron energy loss spectra depend on the profiles of the carbon content, and correlate well with the order of the buried layers

  2. Production of TiO2 crystalline nanoparticles by laser ablation in ethanol

    International Nuclear Information System (INIS)

    Boutinguiza, M.; Rodriguez-Gonzalez, B.; Val, J. del; Comesaña, R.; Lusquiños, F.; Pou, J.

    2012-01-01

    Highlights: ► Nanoparticles of TiO 2 have been obtained by laser ablation of Ti submerged in ethanol using CW laser. ► The use of CW laser contributes to control the size distribution and to complete oxidation. ► The particles formation mechanism is the melting and rapid solidification. - Abstract: TiO 2 nanoparticles have received a special attention due to their applications in many different fields, such as catalysis, biomedical engineering, and energy conversion in solar cells. In this paper we report on the production of TiO 2 nanoparticles by means of a pulsed laser to ablate titanium metallic target submerged in ethanol. The results show that titanium crystalline dioxide nanoparticles can be obtained in a narrow size distribution. Crystalline phases, morphology and optical properties of the obtained colloidal nanoparticles were characterized by means of X-ray diffraction (XRD), transmission electron microscopy (TEM), high resolution transmission electron microscopy (HRTEM) and UV/vis absorption spectroscopy. The produced particles consisted mainly of titanium oxide crystalline nanoparticles showing spherical shape with most diameters ranging from 5 to 50 nm. Nanoparticles are polycrystalline exhibiting the coexistence of the three main phases with the predominance of brookite.

  3. Definitions of terms relating to crystalline polymers (IUPAC Recommendations 2011)

    Czech Academy of Sciences Publication Activity Database

    Meille, S. V.; Allegra, G.; Geil, P. H.; He, J.; Hess, M.; Jin, J.-I.; Kratochvíl, Pavel; Mormann, W.; Stepto, R.

    2011-01-01

    Roč. 83, č. 10 (2011), s. 1831-1871 ISSN 0033-4545 Institutional research plan: CEZ:AV0Z40500505 Keywords : IUPAC Polymer Division * crystalline polymers * crystalline polymer conformation Subject RIV: CD - Macromolecular Chemistry Impact factor: 2.789, year: 2011

  4. Fourier transform infrared spectroscopic estimation of crystallinity in ...

    Indian Academy of Sciences (India)

    Wintec

    The crystallinity parameter is calculated by using a standard procedure which can be used to estimate the distribution of quartz in various rocks for mining purpose. The infrared ... The X-ray diffraction full ... crystallinity and trace mineral components of rocks (Partha- ... infrared techniques (Rice et al 1995). ... The absorption.

  5. Proceedings of the workshop on crystalline ion beams

    International Nuclear Information System (INIS)

    Hasse, R.W.; Hofmann, I.; Liesen, D.

    1989-04-01

    The workshop consisted of mainly invited and some contributed papers. More informal discussions took place in three working groups on the following topics: beam cooling techniques; diagnostics of crystalline beams; storage rings for crystalline beams. The present volume collects all papers as well as the summaries of the working groups. See hints under the relevant topics. (orig./HSI)

  6. Determination of cellulose I crystallinity by FT-Raman spectroscopy

    Science.gov (United States)

    Umesh P. Agarwal; Richard S. Reiner; Sally A. Ralph

    2009-01-01

    Two new methods based on FT-Raman spectroscopy, one simple, based on band intensity ratio, and the other, using a partial least-squares (PLS) regression model, are proposed to determine cellulose I crystallinity. In the simple method, crystallinity in semicrystalline cellulose I samples was determined based on univariate regression that was first developed using the...

  7. Quantitative aspects of crystalline lactose in milk products

    NARCIS (Netherlands)

    Roetman, K.

    1982-01-01

    The occurrence of crystalline lactose in milk products and its influence on their physical properties are briefly reviewed. The importance of the quantitive determination of crystalline lactose for scientific and industrial purposes is indicated, and a summary is given of our earlier work. This

  8. Phase transformation induced by swift heavy ion irradiation of pure metals

    International Nuclear Information System (INIS)

    Dammak, H.; Dunlop, A.; Lesueur, D.

    1996-01-01

    It is now unambiguously established that high electronic energy deposition (HEED), obtained by swift heavy ion irradiation, plays an important role in the damage processes of pure metallic targets: (i) annealing of the defects created by elastic collisions in Fe, Nb, Ni and Pt, and (ii) creation of additional defects in Co, Fe, Ti and Zr. For Ti, we have recently evidenced by transmission electron microscopy observations that the damage creation by HEED is very important and leads to a phase transformation. Titanium evolves from the equilibrium hcp alpha-phase to the high pressure omega-phase. We studied the influence of three parameters on this phase transformation: ion fluence, electronic stopping power and irradiation temperature. The study of Ti and the results concerning other metals (Fe, Zr, etc.) and the semi-metal Bi allow us to propose criteria to predict in which metals HEED could induce damage: those which undergo a phase transformation under high pressure. As a matter of fact, beryllium is strongly damaged when submitted to HEED and seems to behave very similarly to titanium. The fact that such phase changes from a crystalline form to another form were only observed in those metals in which high pressure phases exist in the pressure-temperature diagram, strongly supports the Coulomb explosion model in which the generation of (i) a shock wave and (ii) collective atomic movements are invoked to account for the observed damage creation. (orig.)

  9. Hot metal temperature prediction by neural networks in the blast furnace; Prediccion mediante redes neuronales de la temperatura de arrabio de un horno alto. Temperatura subyacente de arrabio

    Energy Technology Data Exchange (ETDEWEB)

    Cantera, C.; Jimenez, J.; Varela, I.; Formoso, A.

    2002-07-01

    Based on a simplified model, the underlying temperature criteria is proposed as a method to study the temperature trends in a blast furnace. As an application, a neural network able to forecast hot metal temperatures from 2 to 16 h in advance (with decreasing precision) has been built. This neural network has been designed to work at real time in a production plant. (Author)

  10. First-Principle Predictions of Electronic Properties and Half-Metallic Ferromagnetism in Vanadium-Doped Rock-Salt SrO

    Science.gov (United States)

    Berber, Mohamed; Doumi, Bendouma; Mokaddem, Allel; Mogulkoc, Yesim; Sayede, Adlane; Tadjer, Abdelkader

    2018-01-01

    We have used first-principle methods of density functional theory within the full potential linearized augmented plane wave scheme to investigate the electronic and magnetic properties of cubic rock-salt, SrO, doped with vanadium (V) impurity as Sr1- x V x O at various concentrations, x = 0.25, 0.5, and 0.75. We have found that the ferromagnetic state arrangement of Sr1- x V x O is more stable compared to the anti-ferromagnetic state configuration. The electronic structures have a half-metallic (HM) ferromagnetic (F) behavior for Sr0.75V0.25O and Sr0.5V0.5O. This feature results from the metallic and semiconducting natures of majority-spin and minority-spin bands, respectively. The HMF gap decreases with the increasing concentration of vanadium atoms due to the broadening of 3 d (V) levels in the gap, and hence the Sr0.25V0.75O becomes metallic ferromagnetic. The Sr0.75V0.25O revealed a large HM gap with spin polarization of 100%. The Sr1- x V x O compound at low concentrations seems a better candidate to explore the half-metallicity for practical spintronics applications.

  11. Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials Using Force Field Calculations Based on Energy Decomposed Density Functional Theory

    NARCIS (Netherlands)

    Heinen, J.; Burtch, N.; Walton, K.; Fonseca Guerra, C.; Dubbeldam, D.

    2016-01-01

    For the design of adsorptive-separation units, knowledge is required of the multicomponent adsorption behavior. Ideal adsorbed solution theory (IAST) breaks down for olefin adsorption in open-metal site (OMS) materials due to non-ideal donor–acceptor interactions. Using a

  12. Method for continuous synthesis of metal oxide powders

    Science.gov (United States)

    Berry, David A.; Haynes, Daniel J.; Shekhawat, Dushyant; Smith, Mark W.

    2015-09-08

    A method for the rapid and continuous production of crystalline mixed-metal oxides from a precursor solution comprised of a polymerizing agent, chelated metal ions, and a solvent. The method discharges solution droplets of less than 500 .mu.m diameter using an atomizing or spray-type process into a reactor having multiple temperature zones. Rapid evaporation occurs in a first zone, followed by mixed-metal organic foam formation in a second zone, followed by amorphous and partially crystalline oxide precursor formation in a third zone, followed by formation of the substantially crystalline mixed-metal oxide in a fourth zone. The method operates in a continuous rather than batch manner and the use of small droplets as the starting material for the temperature-based process allows relatively high temperature processing. In a particular embodiment, the first zone operates at 100-300.degree. C., the second zone operates at 300-700.degree. C., and the third operates at 700-1000.degree. C., and fourth zone operates at at least 700.degree. C. The resulting crystalline mixed-metal oxides display a high degree of crystallinity and sphericity with typical diameters on the order of 50 .mu.m or less.

  13. Cost-effective computational method for radiation heat transfer in semi-crystalline polymers

    Science.gov (United States)

    Boztepe, Sinan; Gilblas, Rémi; de Almeida, Olivier; Le Maoult, Yannick; Schmidt, Fabrice

    2018-05-01

    This paper introduces a cost-effective numerical model for infrared (IR) heating of semi-crystalline polymers. For the numerical and experimental studies presented here semi-crystalline polyethylene (PE) was used. The optical properties of PE were experimentally analyzed under varying temperature and the obtained results were used as input in the numerical studies. The model was built based on optically homogeneous medium assumption whereas the strong variation in the thermo-optical properties of semi-crystalline PE under heating was taken into account. Thus, the change in the amount radiative energy absorbed by the PE medium was introduced in the model induced by its temperature-dependent thermo-optical properties. The computational study was carried out considering an iterative closed-loop computation, where the absorbed radiation was computed using an in-house developed radiation heat transfer algorithm -RAYHEAT- and the computed results was transferred into the commercial software -COMSOL Multiphysics- for solving transient heat transfer problem to predict temperature field. The predicted temperature field was used to iterate the thermo-optical properties of PE that varies under heating. In order to analyze the accuracy of the numerical model experimental analyses were carried out performing IR-thermographic measurements during the heating of the PE plate. The applicability of the model in terms of computational cost, number of numerical input and accuracy was highlighted.

  14. Proceedings of the symposium on chemistry and physics of surface of metals and their oxides

    Energy Technology Data Exchange (ETDEWEB)

    1976-01-01

    Topics covered include: structure of crystalline surfaces; thermodynamic, electrostatic, and physicochemical considerations on defect structure and metal to metal interfaces; physical properties of metal surfaces; stress corrosion cracking; corrosion; passivation; mass transfer across interfaces; electrodeposition; Auger electron spectroscopy; electron microscopy; and catalysis. (GHT)

  15. Diffractometric method for determining the degree of crystallinity of materials

    Energy Technology Data Exchange (ETDEWEB)

    Chukhchin, D. G., E-mail: dimatsch@mail.ru; Malkov, A. V.; Tyshkunova, I. V.; Mayer, L. V.; Novozhilov, E. V. [Lomonosov Northen (Arctic) Federal University (Russian Federation)

    2016-05-15

    A new method for determining the degree of crystallinity of a material from X-ray diffraction data has been developed. The method is based on estimating the rate of change in function I = f(2θ) in the entire range of scattering angles. A calculation is performed using the ratio of the integral modulus of the first derivative of intensity with respect to angle 2θ to the integral area under the diffraction pattern curve. The method was tested on two substances with known amorphous and crystalline components. A linear relationship is revealed between the specified ratio of crystalline and amorphous parts and the calculated crystallinity index. The proposed method allows one to estimate impartially and compare the degree of crystallinity for samples of different nature.

  16. Development of highly porous crystalline titania photocatalysts

    Science.gov (United States)

    Marszewski, Michal

    The objectives of this dissertation are the design, synthesis, and characterization of titania materials with surface area, porosity, crystallinity and doping tailored toward photocatalytic applications. Ultimately, the research should result in a strategy allowing the synthesis of titania with all these important features. The synthetic methods investigated in this research will include: i) soft-templating, ii) hard-templating, and iii) modified precursor strategy. Soft-templating strategy uses organic templates--either block copolymers or surfactants--that under specific conditions assemble into micelles, and later, these micelles are used to template the desired material around them. The resulting organic-inorganic composite is then calcined in air to remove the organic template and recover the final material with high surface area and large pore volume. This work explores 1) synthesis of titania materials in the presence of polymer templates, and the effects of different synthetic conditions on the structure of the resulting materials. Hard-templating, in contrast to soft-templating, uses inorganic templates. The hard template is introduced during the synthesis to cast its shape onto the fabricated material and removed afterwards, when the material has formed. The final material is an inverse replica of the hard template used, typically with a well-developed mesostructure. This work explores 1) hard templating synthesis of titania materials using silica and alumina, and 2) the effects of the template amount and type. The modified precursor strategy is a novel synthetic method, developed in this research, and designed specifically to achieve titania material with high surface area, large pore volume, high crystallinity, and possibly doping. The modified precursors are prepared by reacting generic titania precursors, such as titanium isopropoxide (TIPO), with organic acids, which results in substitution of some or all alkoxide groups in TIPO structure. The goal

  17. Systematic comparison of crystalline and amorphous phases: Charting the landscape of water structures and transformations

    International Nuclear Information System (INIS)

    Pietrucci, Fabio; Martoňák, Roman

    2015-01-01

    Systematically resolving different crystalline phases starting from the atomic positions, a mandatory step in algorithms for the prediction of structures or for the simulation of phase transitions, can be a non-trivial task. Extending to amorphous phases and liquids which lack the discrete symmetries, the problem becomes even more difficult, involving subtle topological differences at medium range that, however, are crucial to the physico-chemical and spectroscopic properties of the corresponding materials. Typically, system-tailored order parameters are devised, like global or local symmetry indicators, ring populations, etc. We show that a recently introduced metric provides a simple and general solution to this intricate problem. In particular, we demonstrate that a map can be traced displaying distances among water phases, including crystalline as well as amorphous states and the liquid, consistently with experimental knowledge in terms of phase diagram, structural features, and preparation routes

  18. Molecular origins of anisotropic shock propagation in crystalline and amorphous polyethylene

    Science.gov (United States)

    O'Connor, Thomas C.; Elder, Robert M.; Sliozberg, Yelena R.; Sirk, Timothy W.; Andzelm, Jan W.; Robbins, Mark O.

    2018-03-01

    Molecular dynamics simulations are used to analyze shock propagation in amorphous and crystalline polyethylene. Results for the shock velocity Us are compared to predictions from Pastine's equation of state and hydrostatic theory. The results agree with Pastine at high impact velocities. At low velocities the yield stress becomes important, increasing the shock velocity and leading to anisotropy in the crystalline response. Detailed analysis of changes in atomic order reveals the origin of the anisotropic response. For shock along the polymer backbone, an elastic front is followed by a plastic front where chains buckle with a characteristic wavelength. Shock perpendicular to the chain backbone can produce plastic deformation or transitions to different orthorhombic or monoclinic structures, depending on the impact speed and direction. Tensile loading does not produce stable shocks: Amorphous systems craze and fracture while for crystals the front broadens linearly with time.

  19. Crystalline matter for solidification of highly radioactive wastes

    International Nuclear Information System (INIS)

    Grauer, R.

    1984-02-01

    Highly active wastes from reprocessed nuclear fuels must be incorporated into a solid chemically resistant inorganic matrix prior to final storage. One possible alternative to glassification is to embed the complex oxide mixture in a crystalline ceramic. A discussion from the structural and chemical viewpoint is presented giving guidelines for the selection and development of such a product. The chemical and phase composition concerning the most important developments are described. SYNROC is the most highly developed solid ceramic that has been evaluated to date for power reactor wastes. However, its testing and development so far has been restricted to simulated inactive materials. One of the most important aspects of solid high activity wastes is their behaviour in water. SYNROC reacts more slowly than glasses with water at temperatures over 100 0 C. Its low release of actinides under these conditions is remarkable. At temperatures under 100 0 C the important nuclide Cs 137 is released from SYNROC and from glasses at comparable rates. These assertions concerning chemical stability are however based on short term experiments, which have not considered the possibly complex interactions occurring during final storage. The information is therefore insufficient to describe the basic model required to predict long term behaviour under final storage conditions. Finally the report makes recommendations for a further programme of work. (Auth.)

  20. Fracture of crystalline silicon nanopillars during electrochemical lithium insertion

    KAUST Repository

    Lee, S. W.

    2012-02-27

    From surface hardening of steels to doping of semiconductors, atom insertion in solids plays an important role in modifying chemical, physical, and electronic properties of materials for a variety of applications. High densities of atomic insertion in a solid can result in dramatic structural transformations and associated changes in mechanical behavior: This is particularly evident during electrochemical cycling of novel battery electrodes, such as alloying anodes, conversion oxides, and sulfur and oxygen cathodes. Silicon, which undergoes 400% volume expansion when alloying with lithium, is an extreme case and represents an excellent model system for study. Here, we show that fracture locations are highly anisotropic for lithiation of crystalline Si nanopillars and that fracture is strongly correlated with previously discovered anisotropic expansion. Contrary to earlier theoretical models based on diffusion-induced stresses where fracture is predicted to occur in the core of the pillars during lithiation, the observed cracks are present only in the amorphous lithiated shell. We also show that the critical fracture size is between about 240 and 360 nm and that it depends on the electrochemical reaction rate.