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Sample records for metal alkoxides models

  1. Direct synthesis of some significant metal alkoxides

    Emilio, Gule Buyu

    1998-11-01

    Investigations were carried out with an attempt to study direct synthesis of metal alkoxides from elemental metals and appropriate alcohols. These were done by reacting representative metals of group I, II, III 7 IV (which are Na, Mg, Al and Sn respectively) directly with dry ethanol and dry isopropanol. The products were then analysed by infrared spectrophotometer to meter to identify metal alkoxides formed. Ethanol was found to have more acidic character in reactions with these metals than isopropanol, thus its reactions with the metals were faster. Reduction in the acidic character of isopropanol, a secondary alcohol, could be due to the existence off more alkyl groups in the molecule which displays +1 inductive effect. For the same alcohol the metals reactions were found to decrease with increase in electronegativity of the metals. Sodium being the least electronegative metal reacted fasted while tin the more electronegative metal reacted slowest. Mg, Al and Sn required a catalyst,, mercury (II) chloride and heat in order to initiate and drive the reactions completion. The alkoxides formed were found to be soluble to a certain extent in the tow alcohols and the order of solubility is such that Sn≥ Al ≥ Mg ≥ Na.(Author)

  2. Preparation of oxide materials from metal alkoxides

    Turevskaya, E.P.; Turova, N.Ya.; Yanovskaya, M.I.

    2000-01-01

    The results of studies on the sol-gel technologies on the basis of alkoxides are presented. The synthesis and properties of titanates zirconates, niobates, tantalates, vanadates and solid solutions on the basis of Mo, W and Bi oxides, iron oxides and high-temperature superconductors are presented. The most important aspects, determining the choice of optimal conditions for preparation of oxides of concrete compositions with required properties are pointed out. Accomplishment of the whole chain of studies made it possible to synthesize a broad range of metal alkoxides and study their properties and also carry out large-scale studies on preparation of various oxides and materials on the basis thereof, using the source base of the sol-gel method [ru

  3. Mass spectrometry in the characterization of reactive metal alkoxides.

    Peruzzo, Valentina; Chiurato, Matteo Andrea; Favaro, Monica; Tomasin, Patrizia

    2018-01-01

    Metal alkoxides are metal-organic compounds characterized by the presence of MOC bonds (M = metal). Their chemistry seems to be, in principle, relatively simple but the number of possible reactant species arising as a consequence of their behavior is very remarkable. The physico-chemical properties of metal alkoxides are determined by many different parameters, the most important ones being the electronegativity of the metal, the ramification of the ligand, and the acidity of the corresponding alcohol. Their reactivity makes them suitable and versatile candidates for many applications, including homogeneous catalysis, synthesis of new ceramic materials through the sol-gel process and, recently, also for Cultural Heritage. Metal alkoxides are characterized by a strong tendency to give clusters and/or oligomers through oxo-bridges. Mass spectrometry has been successfully employed for the characterization of metal alkoxides in the gas-phase. Electron ionization (EI) allowed the assessment of the molecular weight and of the most relevant decomposition pathways giving information on the relative bond strength of differently substituted molecules. On the other hand, information on the reactivity in solution of these molecules have been obtained by electrospray ionization (ESI)-matrix assisted laser desorption ionization (MALDI) experiments performed on their reaction products. These data were relevant to investigate the sol-gel process. In this review, these aspects are described and the results obtained are critically evaluated. © 2016 Wiley Periodicals, Inc. Mass Spec Rev. © 2016 Wiley Periodicals, Inc.

  4. Methods for treating a metathesis feedstock with metal alkoxides

    Cohen, Steven A.; Anderson, Donde R.; Wang, Zhe; Champagne, Timothy M.; Ung, Thay A.

    2018-04-17

    Various methods are provided for treating and reacting a metathesis feedstock. In one embodiment, the method includes providing a feedstock comprising a natural oil, chemically treating the feedstock with a metal alkoxide under conditions sufficient to diminish catalyst poisons in the feedstock, and, following the treating, combining a metathesis catalyst with the feedstock under conditions sufficient to metathesize the feedstock.

  5. Metal alkoxides as starting materials for hydrolysis processes

    Mukhtar, Omaima Awad

    1999-12-01

    In this thesis the preparation of some metal alkoxides and their hydrolysis products were studied. The characteristic of each prepared alkoxides and their hydrolyzates were determined. Tetra ethoxysilane was prepared by the elemental route (the reaction of silicon powder with liquid ethanol) in the presence of tin ethoxide as a catalyst. The use of tin alkoxide is considered one of the most developed ways used recently in chemistry, compared to the usage of acids and bases as catalyst previously. It had been confirmed by the usage of (infrared) IR spectroscopy, the structure of the prepared material. Also tin isopropoxide had been prepared and hydrolyzed. Ethoxides of aluminium, magnesium and tin had been prepared by the elemental route. The gelation product had been analyzed. tetraethoxysilane had been also prepared by the halosilane route. Isopropoxide of each aluminium, magnesium and tin had been synthesized, hydrolyzed, allowed to gel and analyzed by IR (infrared) spectroscopy and gas-liquid chromatography. However, results obtained indicated that tin ethoxide is an effective catalyst in the direct synthesis of tetraethoxysilane from silicon powder and liquid ethanol. Gas-liquid chromatography, infra-red (IR) analysis showed that the final reaction product was tetraethoxysilane. (Author)

  6. Bi--Sr--Ca--Cu--O superconducting films fabricated using metal alkoxides

    Katayama, S.; Sekine, M.

    1991-01-01

    Superconducting films in the Bi--Sr--Ca--Cu--O systems were made using metal alkoxides. To prepare a dip-coating solution using a mixed alkoxide solution, insoluble Cu and Bi alkoxides were dissolved by modification with 2-dimethylaminoethanol and formation of a double alkoxide, respectively. Formation of the double alkoxides of Bi with Ca or Sr was confirmed using FT-IR and 1 H-NMR. Bi--Sr--Ca--Cu--O films on yttria-stabilized ZrO 2 and single crystal MgO(100) substrates were made using this solution. The films were closely oriented along the c-axis perpendicular to the substrate. The film on MgO(100) fired at 850 degree C for 48 h showed two resistance drops around 115 and 85 K, corresponding to the high-T c and low-T c phases, respectively, and zero resistance at 72 K

  7. Preparation of oxide glasses from metal alkoxides by sol-gel method

    Kamiya, K.; Yoko, T.; Sakka, S.

    1987-01-01

    An investigation is carried out on the types of siloxane polymers produced in the course of the hydrolysis of silicon tetraethoxide, as well as the preparation of oxide glasses from metal alkoxides by the sol-gel method.

  8. Reaction of cerium dioxide with alkali metal alkoxides

    Sato, Nobuaki; Fujino, Takeo

    1992-01-01

    The gas-solid reaction process using volatile alkali metal alkoxides has many advantages in producing the uranates (plutonates) which are expected to improve the dissolution behavior of the fuel into nitric acid. In this work, the reactions of CeO 2 , which was used as a non-radioactive stand-in of PuO 2 , with MOBu t (M = Li, K) under several conditions were examined. In the case of the M y Ce 1-y O 2-x synthesized by an aqueous method, the lattice parameter was slightly increased with increasing M concentration, y, up to 0.20. When the LiOBu t vapor reacted with CeO 2 , a new fluorite phase having a = 5.4935 A, y = 0.044, x = 0.30 was formed over 973 K. A similar compound (a = 5.4797 A, y = 0.035, x = 0.22) was observed by the reaction of CeO 2 with KOBu t . (author)

  9. The use of metal alkoxides in the preparation of ceramic powders

    Chetcuti, A.M.; Woolfrey, J.L.

    1982-01-01

    The production of fine, chemically homogeneous and highly reactive powder is particularly desirable where the synthesis and fabrication of multicomponent ceramic systems, such as SYNROC, are concerned. To produce good sinterable material, a preparation technique that allows intimate mixing of all reacting species is desirable. Traditional routes for preparing fine powders have involved ball-milling metal oxides and spray-drying or flash-drying the resulting oxide slurries. The hydrolysis of metal alkoxides has been investigated as a technique to produce fine powders. The preparation of SYNROC B powder from alkoxides involves hydrolysing a mixture of titanium and zirconium alkoxides. The precipitated product is then blended with Al 3 + , Ba 2 + and Ca 2 + nitrate solution

  10. Preparation and characterization of uranium alkoxides through oxidation of uranium metal

    Gordon, P.L.; Sauer, N.N.; Burns, C.J.; Watkin, J.G.; Van Der Sluys, W.G.

    1993-01-01

    Currently the authors are investigating the preparation of halide-containing uranium alkoxides by simultaneous halogen and alcohol oxidation of uranium metal. They recently reported the formation of U 2 I 4 (O-i-Pr) 4 (HO-i-Pr) 2 which upon addition of excess isopropanol forms UI 2 (O-i-Pr) 2 (HO-i-Pr) 2 . They report further characterization and reactivity for this monomeric species. Attempts to prepare similar complexes are being made using chlorine gas in the presence of other alcohols. They describe this ongoing research

  11. Alkoxide-based precursors for direct drawing of metal oxide micro- and nanofibres

    Taette, Tanel; Hussainov, Medhat; Paalo, Madis; Part, Marko; Talviste, Rasmus; Kiisk, Valter; Maendar, Hugo; Pohako, Kaija; Reivelt, Kaido; Lohmus, Ants [Institute of Physics, University of Tartu, Riia 142, Tartu 51014 (Estonia); Pehk, Tonis [National Institute of Chemical and Biological Physics, Akadeemia tee 23, Tallinn 12618 (Estonia); Natali, Marco [ICIS-CNR, Corso Stati Uniti 4, Padova 35127 (Italy); Gurauskis, Jonas [Instituto de Ciencia de Materiales de Aragon C.S.I.C., University of Zaragoza Fac. De Ciencias, c/Pedro Cerbuna 12, Zaragoza 50009 (Spain); Maeeorg, Uno, E-mail: tanelt@fi.tartu.ee [Institute of Chemistry, University of Tartu, Ravila 14a, Tartu 50411 (Estonia)

    2011-06-15

    The invention of electrospinning has solved the problem of producing micro- and nanoscaled metal oxide fibres in bulk quantities. However, until now no methods have been available for preparing a single nanofibre of a metal oxide. In this work, the direct drawing method was successfully applied to produce metal oxide (SnO{sub 2}, TiO{sub 2}, ZrO{sub 2}, HfO{sub 2} and CeO{sub 2}) fibres with a high aspect ratio (up to 10 000) and a diameter as small as 200 nm. The sol-gel processing includes consumption of precursors obtained from alkoxides by aqueous or non-aqueous polymerization. Shear thinning of the precursors enables pulling a material into a fibre. This rheological behaviour can be explained by sliding of particles owing to external forces. Transmission (propagation) of light along microscaled fibres and their excellent surface morphology suggest that metal oxide nanofibres can be directly drawn from sol precursors for use in integrated photonic systems.

  12. Tailoring of transition metal alkoxides via complexation for the synthesis of hybrid organic-inorganic sols and gels

    Sanchez, C.; In, M.; Toledano, P.; Griesmar, P.

    1992-01-01

    This paper reports that the chemical control of hydrolysis-condensation reactions of transition metal alkoxides can be performed through the modification of the transition metal coordination sphere by using strong complexing ligands (SCL). Complexing organic groups can be bonded to the transition metal oxide network in two different ways, as network modifiers or network formers. Different illustrations of the role of complexing ligands on Ti(IV) and Zr(IV) alkoxides are presented. As a network modifier, SCL act as termination agents for condensation reactions allowing a control of particle growth. The complexing ligands being located at the periphery of the oxo core open many opportunities for colloid surface protection. SCL carrying organofunctional groups which exhibit non linear optical (NLO) properties have also been used as probes to study sol-gel transformations. SCL functionalized with organic polymerizable functions act as network formers

  13. Synthesis and Characterization of Fluoro- and Chlorobimetallic Alkoxides as Precursors for Luminescent Metal Oxide Materials via Sol-Gel Technique

    ATHAR, Taimur; SEOK, Sang II; KWON, Jeong Oh

    2007-01-01

    Heterobimetallic alkoxides are broadly recognized as versatile precursors for luminescence materials, and efforts are being made to develop novel routes by applying the concept of geometrical molecular design, for their synthesis and to design a single source precursor suited to photoluminescent materials. Novel and new series of bimetallic alkoxides has been prepared by metathesis route. They exhibit a lower sensitivity towards hydrolysis and so they are easier to handle as compared to other alkoxides. All the compounds were characterized by elemental analysis, FT-IR and multinuclear NMR spectroscopies. FT-IR revealed that the molecular structure of these metal spectroscopy provided useful information about chemical shifts for better understanding the likely structure based on interactions with their coordinate metals. The mass spectra show similar types of fragmentation pattern.SEM-EDS analyses showed consistency with the formulation. XRD patterns show an enhanced homogeneity at high temperature. TGA measurements show that thermal decomposition occured in steps that depended entirely on the chemical compositions and the synthesis routes. SEM observation reveals that the morphology and particle size strongly depend on synthesis routes for their precursors.

  14. Comparison of Structurally–Related Alkoxide, Amine, and Thiolate–Ligated MII (M= Fe, Co) Complexes: the Influence of Thiolates on the Properties of Biologically Relevant Metal Complexes

    Brines, Lisa M.; Villar-Acevedo, Gloria; Kitagawa, Terutaka; Swartz, Rodney D.; Lugo-Mas, Priscilla; Kaminsky, Werner; Benedict, Jason B.; Kovacs, Julie A.

    2009-01-01

    Mechanistic pathways of metalloenzymes are controlled by the metal ion’s electronic and magnetic properties, which are tuned by the coordinated ligands. The functional advantage gained by incorporating cysteinates into the active site of non-heme iron enzymes such as superoxide reductase (SOR) is not entirely understood. Herein we compare the structural and redox properties of a series of structurally–related thiolate, alkoxide, and amine–ligated Fe(II) complexes in order to determine how the thiolate influences properties critical to function. Thiolates are shown to reduce metal ion Lewis acidity relative to alkoxides and amines, and have a strong trans influence thereby helping to maintain an open coordination site. Comparison of the redox potentials of the structurally analogous compounds described herein indicates that alkoxide ligands favor the higher-valent Fe3+ oxidation state, amine ligands favor the reduced Fe2+ oxidation state, and thiolates fall somewhere in between. These properties provide a functional advantange for substrate reducing enzymes in that they provide a site at the metal ion for substrate to bind, and a moderate potential that facilitates both substrate reduction, and regeneration of the catalytically active reduced state. Redox potentials for structurally–related Co(II) complexes are shown to be cathodically–shifted relative to their Fe(II) analogues, making them ineffective reducing agents for substrates such as superoxide. PMID:21731109

  15. RuO2-TiO2 mixed oxides prepared from the hydrolysis of the metal alkoxides

    Osman, Julian R.; Crayston, Joe A.; Pratt, Allin; Richens, David T.

    2008-01-01

    The hydrolysis of ruthenium alkoxide/titanium tetraethoxide mixtures to gels and powders containing 30-40 mol% Ru was investigated. Basic or neutral conditions led to powders consisting of 2-10 nm diameter crystalline RuO 2 nanoparticles embedded in a matrix of crystalline (anatase) and amorphous TiO 2 . Acid hydrolysis conditions gave gels containing smaller, amorphous RuO 2 nanoparticles (1-3 nm). In all samples the RuO 2 nanoparticles tended to clump into aggregates up to 0.5 μm across. Acid or neutral hydrolysis of ruthenium ethoxide gave samples which displayed lower surface Ru:Ti ratios as measured by XPS compared to the bulk (XRF), and also contained more low-valent Ru (as measured by XRF), probably due to incomplete hydrolysis of the precursors. These samples also contained more Ru metal after calcination (XRD). Calcination (450 deg. C) was accompanied by Ru-promoted combustion of organic material and led to crystalline (anatase) TiO 2 and Ti x Ru 1-x O 2 solid solution (rutile phase)

  16. Synthesis and properties of bimetallic aluminium alkoxides

    Vyshinskaya, K.I.; Vasil'ev, G.A.; Vishnyakova, T.A.

    1997-01-01

    A single stage method of aluminium bimetallic alkoxide synthesis, which consists in activated aluminium reaction with metal salts in the relevant alcohols, has been developed. Properties of the compounds prepared are described

  17. 50 years of superbases made from organolithium compounds and heavier alkali metal alkoxides

    Lochmann, Lubomír; Janata, Miroslav

    2014-01-01

    Roč. 12, č. 5 (2014), s. 537-548 ISSN 1895-1066 R&D Projects: GA ČR GAP106/12/0844 Institutional support: RVO:61389013 Keywords : superbases * heavier alkali metal compounds * lithium -heavier alkali metal interchange Subject RIV: CD - Macromolecular Chemistry Impact factor: 1.329, year: 2013

  18. Mechanistic studies aimed at the development of single site metal alkoxide catalysts for the production of polyoxygenates from renewable resources.

    Chisholm, Malcolm H. [The Ohio State Univ., Columbus, OH (United States)

    2015-12-15

    The work proposed herein follows on directly from the existing 3 year grant and the request for funding is for 12 months to allow completion of this work and graduation of current students supported by DOE. The three primary projects are as follows. 1.) A comparative study of the reactivity of LMg(OR) (solvent), where L= a β-diiminate or pyrromethene ligand, in the ring-opening of cyclic esters. 2.) The homopolymerization of expoxides, particularly propylene oxide and styrene oxide, and their copolymerizations with carbon dioxide or organic anhydrides to yield polycarbonates or polyesters, respectively. 3.) The development of well-defined bismuth (III) complexes for ring-opening polymerizations that are tolerant of both air and water. In each of these topics special emphasis is placed on developing a detailed mechanistic understanding of the ring-opening event and how this is modified by the employment of specific metal and ligand combinations. This document also provides a report on findings of the past grant period that are not yet in the public domain/published and shows how the proposed work will bring the original project to conclusion.

  19. Alcohol-free alkoxide process for containing nuclear waste

    Pope, James M.; Lahoda, Edward J.

    1984-01-01

    Disclosed is a method of containing nuclear waste. A composition is first prepared of about 25 to about 80%, calculated as SiO.sub.2, of a partially hydrolyzed silicon compound, up to about 30%, calculated as metal oxide, of a partially hydrolyzed aluminum or calcium compound, about 5 to about 20%, calculated as metal oxide, of a partially hydrolyzed boron or calcium compound, about 3 to about 25%, calculated as metal oxide, of a partially hydrolyzed sodium, potassium or lithium compound, an alcohol in a weight ratio to hydrolyzed alkoxide of about 1.5 to about 3% and sufficient water to remove at least 99% of the alcohol as an azeotrope. The azeotrope is boiled off and up to about 40%, based on solids in the product, of the nuclear waste, is mixed into the composition. The mixture is evaporated to about 25 to about 45% solids and is melted and cooled.

  20. Enthalpies of formation of europium alkoxides: What lessons can be drawn from them

    Branco, Joaquim B.; Carretas, José M.; Epple, Matthias; Cruz, Adelaide; Pires de Matos, A.; Leal, João Paulo

    2014-01-01

    Highlights: • First time measurement of europium(II) alkoxides enthalpy of formation. • Calculation of alkoxides thermochemical radii and M–O distances in this environment. • Comparison of experimental EXAFS distance with the calculated ones. • Hints on the type of bond existing in these compounds. • Correlation of bond type and possible use as catalysts. - Abstract: The synthesis and characterization of two europium alkoxides, Eu(OCH 3 ) 2 and Eu(OC 2 H 5 ) 2 , were described. For the first time the enthalpies of formation of divalent lanthanide alkoxides were determined by using reaction-solution calorimetry. The values obtained are Δ f H 0 [Eu(OCH 3 ) 2 ,cr] = −850.5 ± 5.0 kJ/mol and Δ f H 0 [Eu(OC 2 H 5 ) 2 ,cr] = −902.5 ± 5.5 kJ/mol, respectively. Since these compounds have a large use as catalysts or catalysts precursors, the first step of the reaction of them with CO 2 was addressed, which permits to have an idea of the kind of bond involved in those compounds. Moreover, insertion of CO 2 in the europium oxygen bond and formation of metal carboxylate complexes, is in both cases presumably bidentate

  1. Polyoxovanadate-alkoxide clusters as multi-electron charge carriers for symmetric non-aqueous redox flow batteries.

    VanGelder, L E; Kosswattaarachchi, A M; Forrestel, P L; Cook, T R; Matson, E M

    2018-02-14

    Non-aqueous redox flow batteries have emerged as promising systems for large-capacity, reversible energy storage, capable of meeting the variable demands of the electrical grid. Here, we investigate the potential for a series of Lindqvist polyoxovanadate-alkoxide (POV-alkoxide) clusters, [V 6 O 7 (OR) 12 ] (R = CH 3 , C 2 H 5 ), to serve as the electroactive species for a symmetric, non-aqueous redox flow battery. We demonstrate that the physical and electrochemical properties of these POV-alkoxides make them suitable for applications in redox flow batteries, as well as the ability for ligand modification at the bridging alkoxide moieties to yield significant improvements in cluster stability during charge-discharge cycling. Indeed, the metal-oxide core remains intact upon deep charge-discharge cycling, enabling extremely high coulombic efficiencies (∼97%) with minimal overpotential losses (∼0.3 V). Furthermore, the bulky POV-alkoxide demonstrates significant resistance to deleterious crossover, which will lead to improved lifetime and efficiency in a redox flow battery.

  2. Metallic glasses: structural models

    Nassif, E.

    1984-01-01

    The aim of this work is to give a summary of the attempts made up to the present in order to discribe by structural models the atomic arrangement in metallic glasses, showing also why the structure factors and atomic distribution functions cannot be always experimentally determined with a reasonable accuracy. (M.W.O.) [pt

  3. Surprisingly facile CO2 insertion into cobalt alkoxide bonds: A theoretical investigation

    Willem K. Offermans

    2015-07-01

    Full Text Available Exploiting carbon dioxide as co-monomer with epoxides in the production of polycarbonates is economically highly attractive. More effective catalysts for this reaction are intensively being sought. To promote better understanding of the catalytic pathways, this study uses density functional theory calculations to elucidate the reaction step of CO2 insertion into cobalt(III–alkoxide bonds, which is also the central step of metal catalysed carboxylation reactions. It was found that CO2 insertion into the cobalt(III–alkoxide bond of [(2-hydroxyethoxyCoIII(salen(L] complexes (salen = N,N”-bis(salicyliden-1,6-diaminophenyl is exothermic, whereby the exothermicity depends on the trans-ligand L. The more electron-donating this ligand is, the more exothermic the insertion step is. Interestingly, we found that the activation barrier decreases with increasing exothermicity of the CO2 insertion. Hereby, a linear Brønsted–Evans–Polanyi relationship was found between the activation energy and the reaction energy.

  4. Standard molar enthalpies of formation of sodium alkoxides

    Chandran, K.; Srinivasan, T.G.; Gopalan, A.; Ganesan, V.

    2007-01-01

    The molar enthalpies of solution of sodium in methanol, ethanol, and n-propanol and of sodium alkoxides in their corresponding alcohols were measured at T=298.15K using an isoperibol solution calorimeter. From these results and other auxiliary data, the standard molar enthalpies of formation, Δ f H m o (RONa,cr) of sodium methoxide, sodium ethoxide, and sodium n-propoxide were calculated and found to be {(-366.21+/-1.38) (-413.39+/-1.45), and (-441.57+/-1.18)}kJ.mol -1 , respectively. A linear correlation has been found between Δ f H m o (RONa)andΔ f H m o (ROH) for R=n-alkyl, enabling the prediction of data for other sodium alkoxides

  5. Method to synthesize metal chalcogenide monolayer nanomaterials

    Hernandez-Sanchez, Bernadette A.; Boyle, Timothy J.

    2016-12-13

    Metal chalcogenide monolayer nanomaterials can be synthesized from metal alkoxide precursors by solution precipitation or solvothermal processing. The synthesis routes are more scalable, less complex and easier to implement than other synthesis routes.

  6. Preparation and properties of superconducting Bi-Sr-Ca-Cu-O materials by the alkoxide process

    Uchikawa, Fusaoki; Kobayashi, Toshio; Usami, Ryo; Yoshizaki, Kiyoshi

    1989-01-01

    Homogeneous starting solutions were synthesized using Bi, Sr, Ca and Cu alkoxides. Powders, thick films and gel fibers were prepared respectively by controlling hydrolysis using the same solutions. The synthesized powder had a homogeneous particle size. The fired powder showed a good crystallization property. The thick film coated on MgO substrate using the synthesized sol solution had a smooth surface and a uniformity of each metal elements. The film showed the c-axis orientation and was shown to have the zero resistance temperature of 90 K and the critical current density of 180 A/cm 2 at 77 K. The fiber drawn from the viscous gel solution showed a comparatively large shrinkage with hear treatment. The fired fiber was brittle and had a low strength. It was also found for the fired fiber that zero resistance temperature was 70 K and the critical current density was 90 A/cm 2 at 77 K

  7. Alkoxide-based magnesium electrolyte compositions for magnesium batteries

    Dai, Sheng; Sun, Xiao-Guang; Liao, Chen; Guo, Bingkun

    2018-01-30

    Alkoxide magnesium halide compounds having the formula: RO--Mg--X (1) wherein R is a saturated or unsaturated hydrocarbon group that is unsubstituted, or alternatively, substituted with one or more heteroatom linkers and/or one or more heteroatom-containing groups comprising at least one heteroatom selected from fluorine, nitrogen, oxygen, sulfur, and silicon; and X is a halide atom. Also described are electrolyte compositions containing a compound of Formula (1) in a suitable polar aprotic or ionic solvent, as well as magnesium batteries in which such electrolytes are incorporated.

  8. Characterisation of a new alkoxide sol-gel hydroxyapatite

    Green, D.D.; Kannangara, G.S.K.; Milev, A.; Ben-Nissan, B.

    1999-01-01

    Hydroxyapatite (HAp) coatings have been used to promote bone growth and fixation towards implant surfaces to encourage faster recovery times for the recipient. Current coating processing techniques, capable of producing thin HAp layers are pulsed-laser deposition and sputtering (high-temperature processing). Other technologies are in vitro methods, electrodeposition and sol-gel, due to the fact that these techniques utilise lower processing temperatures they avoid structural instabilities of HAp at elevated temperatures. The term sol-gel encompasses any process of producing ceramic materials (single and mixed oxides, as well as non-oxides e.g. nitrides) from solutions. The sol-gel process was first identified by Ebelman, and has been used to produce ceramic powders, coatings, and bulk materials including glasses. The implementation of a sol-gel methodology enables increased stoichiometry and homogeneity, while having the ability to coat complex shapes. Sol-gel hydroxyapatite reported by Chai et al. employed tri ethyl phosphite [ P(OEt) 3 ] as the staring phosphorus alkoxide precursor, whereby it was established that in order to obtain monophasic hydroxyapatite upon firing there must be a 24 hour ripening period. The ripening period was determined to be an equilibrium step whereby the equilibrium intermediate phase lied in favour of a diethyl phosphite arrangement (species) within the sol. Therefore, the work here under taken was to produce hydroxyapatite using diethyl phosphite [HOP(OEt) 2 ] as a starting alkoxide precursor with a final aim to reduce or eliminate the ageing period as observed by Chai et al in P(OEt) 3 solutions

  9. Energetic model of metal hardening

    Ignatova O.N.

    2011-01-01

    Full Text Available Based on Bailey hypothesis on the link between strain hardening and elastic lattice defect energy this paper suggests a shear strength energetic model that takes into consideration plastic strain intensity and rate as well as softening related to temperature annealing and dislocation annihilation. Metal strain hardening was demonstrated to be determined only by elastic strain energy related to the energy of accumulated defects. It is anticipated that accumulation of the elastic energy of defects is governed by plastic work. The suggested model has a reasonable agreement with the available experimental data for copper up to P = 70 GPa , for aluminum up to P = 10 GPa and for tantalum up to P = 20 GPa.

  10. Anchoring of alkyl chain molecules on oxide surface using silicon alkoxide

    Narita, Ayumi, E-mail: narita.ayumi@jaea.go.jp [Quantum Beam Science Directorate, Japan Atomic Energy Agency, Tokai-mura, Naka-gun, Ibaraki-ken 319-1195 (Japan); Graduate School of Science and Engineering, Ibaraki University, Bunnkyo, Mito-shi, Ibaraki-ken 310-8512 (Japan); Baba, Yuji; Sekiguchi, Tetsuhiro; Shimoyama, Iwao; Hirao, Norie [Quantum Beam Science Directorate, Japan Atomic Energy Agency, Tokai-mura, Naka-gun, Ibaraki-ken 319-1195 (Japan); Yaita, Tsuyoshi [Quantum Beam Science Directorate, Japan Atomic Energy Agency, Tokai-mura, Naka-gun, Ibaraki-ken 319-1195 (Japan); Graduate School of Science and Engineering, Ibaraki University, Bunnkyo, Mito-shi, Ibaraki-ken 310-8512 (Japan)

    2012-01-01

    Chemical states of the interfaces between octadecyl-triethoxy-silane (ODTS) molecules and sapphire surface were measured by X-ray photoelectron spectroscopy (XPS) and near edge X-ray absorption fine structure (NEXAFS) using synchrotron soft X-rays. The nearly self-assembled monolayer of ODTS was formed on the sapphire surface. For XPS and NEXAFS measurements, it was elucidated that the chemical bond between silicon alkoxide in ODTS and the surface was formed, and the alkane chain of ODTS locates upper side on the surface. As a result, it was elucidated that the silicon alkoxide is a good anchor for the immobilization of organic molecules on oxides.

  11. Electrochemical reactions at sacrificial electrodes : Part VI. Synthesis of cadmium alkoxides and their coordination compounds

    Banait, J.S.; Singh, Baljit

    1991-01-01

    Cadmium alkoxides [Cd(OR) 2 ; R=methyl, ethyl, n-propyl, n-butyl and n-amyl], have been synthesised by the electrolysis of alcohols at a cadmium anode. These alkoxides do not form coordination compounds when refluxed with the ligands like 2,2'-bipyridine, 1,10-phenanthroline, dimethylsulphoxide and acetone. However, coordination compounds with the general formula, Cd(OR) 2 .L, have been prepared when the solutions of these ligands in alcohols are electrolysed at a cadmium anode. The products have been characterised by elemental analyses and IR data. Current efficiencies of all these systems are quite high. (author). 21 refs., 2 tabs

  12. Radioactive metals disposal and recycling impact modelling

    Kemp, N.W.; Lunn, R.J.; Belton, V.; Kockar, I.

    2014-01-01

    Screening life cycle assessment models developed to investigate hypothetical disposal and recycling options for the Windscale Advanced Gas-cooled Reactor heat exchangers were used to generate more complex models addressing the main UK radioactive metals inventory. Both studies show there are significant environmental advantages in the metals recycling promoted by the current low level waste disposal policies, strategies and plans. Financial benefits from current metals treatment options are supported and offer even greater benefits when applied to the UK radioactive metals inventory as a whole. (authors)

  13. Model Based Metal Transfer Control

    Thomsen, Jesper Sandberg

    2006-01-01

    In pulsed gas metal arc welding (pulsed GMAW) current pulses are used for detaching drops at the tip of the electrode. To obtain a high weld quality one drop should be detached for every pulse, and moreover, the amount of energy used for detachment should be kept at a minimum. Thus, each pulse must...

  14. One parameter model potential for noble metals

    Idrees, M.; Khwaja, F.A.; Razmi, M.S.K.

    1981-08-01

    A phenomenological one parameter model potential which includes s-d hybridization and core-core exchange contributions is proposed for noble metals. A number of interesting properties like liquid metal resistivities, band gaps, thermoelectric powers and ion-ion interaction potentials are calculated for Cu, Ag and Au. The results obtained are in better agreement with experiment than the ones predicted by the other model potentials in the literature. (author)

  15. Multiscale friction modeling for sheet metal forming

    Hol, J.; Cid Alfaro, M.V.; de Rooij, Matthias B.; Meinders, Vincent T.; Felder, Eric; Montmitonnet, Pierre

    2010-01-01

    The most often used friction model for sheet metal forming simulations is the relative simple Coulomb friction model. This paper presents a more advanced friction model for large scale forming simulations based on the surface change on the micro-scale. The surface texture of a material changes when

  16. Analytic nearest neighbour model for FCC metals

    Idiodi, J.O.A.; Garba, E.J.D.; Akinlade, O.

    1991-06-01

    A recently proposed analytic nearest-neighbour model for fcc metals is criticised and two alternative nearest-neighbour models derived from the separable potential method (SPM) are recommended. Results for copper and aluminium illustrate the utility of the recommended models. (author). 20 refs, 5 tabs

  17. Computer Modeling of Direct Metal Laser Sintering

    Cross, Matthew

    2014-01-01

    A computational approach to modeling direct metal laser sintering (DMLS) additive manufacturing process is presented. The primary application of the model is for determining the temperature history of parts fabricated using DMLS to evaluate residual stresses found in finished pieces and to assess manufacturing process strategies to reduce part slumping. The model utilizes MSC SINDA as a heat transfer solver with imbedded FORTRAN computer code to direct laser motion, apply laser heating as a boundary condition, and simulate the addition of metal powder layers during part fabrication. Model results are compared to available data collected during in situ DMLS part manufacture.

  18. Advanced friction modeling for sheet metal forming

    Hol, J.; Cid Alfaro, M.V.; de Rooij, Matthias B.; Meinders, Vincent T.

    2012-01-01

    The Coulomb friction model is frequently used for sheet metal forming simulations. This model incorporates a constant coefficient of friction and does not take the influence of important parameters such as contact pressure or deformation of the sheet material into account. This article presents a

  19. Advanced friction modeling in sheet metal forming

    Hol, J.; Cid Alfaro, M.V.; Meinders, Vincent T.; Huetink, Han

    2011-01-01

    The Coulomb friction model is frequently used for sheet metal forming simulations. This model incorporates a constant coefficient of friction and does not take the influence of important parameters such as contact pressure or deformation of the sheet material into account. This article presents a

  20. Quantifying the Sigma and Pi interactions between U(V) f orbitals and halide, alkyl, alkoxide, amide and ketimide ligands

    University of California, Berkeley; Lukens, Wayne W.; Edelstein, Norman M.; Magnani, Nicola; Hayton, Trevor W.; Fortier, Skye; Seaman, Lani A.

    2013-06-20

    f Orbital bonding in actinide and lanthanide complexes is critical to their behavior in a variety of areas from separations to magnetic properties. Octahedral f1 hexahalide complexes have been extensively used to study f orbital bonding due to their simple electronic structure and extensive spectroscopic characterization. The recent expansion of this family to include alkyl, alkoxide, amide, and ketimide ligands presents the opportunity to extend this study to a wider variety of ligands. To better understand f orbital bonding in these complexes, the existing molecular orbital (MO) model was refined to include the effect of covalency on spin orbit coupling in addition to its effect on orbital angular momentum (orbital reduction). The new MO model as well as the existing MO model and the crystal field (CF) model were applied to the octahedral f1 complexes to determine the covalency and strengths of the ? and ? bonds formed by the f orbitals. When covalency is significant, MO models more precisely determined the strengths of the bonds derived from the f orbitals; however, when covalency was small, the CF model was better than either MO model. The covalency determined using the new MO model is in better agreement with both experiment and theory than that predicted by the existing MO model. The results emphasize the role played by the orbital energy in determining the strength and covalency of bonds formed by the f orbitals.

  1. Zr alkoxide chain effect on the sol-gel synthesis of lithium metazirconate

    Pfeiffer, Heriberto; Bosch, Pedro; Bulbulian, Silvia

    2003-01-01

    Lithium metazirconate (Li 2 ZrO 3 ) was synthesized by the sol-gel method, using four different Zr alkoxides: zirconium ethoxide, zirconium iso-propoxide, zirconium propoxide and zirconium butoxide. The syntheses were made under two different catalytic regimes, acid and basic. The resulting powders were mixtures of Li 2 ZrO 3 and ZrO 2 . The best yield of Li 2 ZrO 3 (100%) was obtained when the sol-gel reaction was developed with lithium methoxide and zirconium ethoxide under acid catalysis regime. This study establishes that, for base-catalyzed reactions the ZrO 2 formation decreases when the alkyl-chain increases in the alkoxides. By contrast, for acid-catalyzed reactions the ZrO 2 formation increases as the alkyl-chain increases. Finally, when Zr propoxide and Zr iso-propoxide were used, the Li 2 ZrO 3 amounts were different due to steric effects

  2. The preparation of lithium aluminate by the hydrolysis of lithium and aluminum alkoxides

    Turner, C.W.; Clatworthy, B.C.; Gin, A.Y.H.

    1987-10-01

    Lithium aluminate was prepared by heating the hydrolysis products from various combinations of lithium and aluminum alkoxides under an atmosphere of nitrogen. The product was β-LiA1O 2 when aluminum iso-propoxide was a starting material, whereas γ-LiA1O 2 was the product for preparations starting with aluminum n-butoxide. The results were independent of the choice of lithium alkoxide. The hydrolysis of aluminum sec-butoxide with a solution of LiOH led to the γ phase as well. The temperature at which the γ phase developed depended upon the conditions of the hydrolysis reaction and was observed at a temperature as low as 550 degrees Celcius

  3. Constitutive Modeling for Sheet Metal Forming

    Barlat, Frederic

    2005-01-01

    This paper reviews aspects of the plastic behaviour common in sheet metals. Macroscopic and microscopic phenomena occurring during plastic deformation are described succinctly. Constitutive models of plasticity suitable for applications to forming, are discussed in a very broad manner. Approaches to plastic anisotropy are described in a somewhat more detailed manner

  4. Modelling the appearance of heritage metallic surfaces

    L. MacDonald

    2014-06-01

    Full Text Available Polished metallic surfaces exhibit a high degree of specularity, which makes them difficult to reproduce accurately. We have applied two different techniques for modelling a heritage object known as the Islamic handbag. Photogrammetric multi-view stereo enabled a dense point cloud to be extracted from a set of photographs with calibration targets, and a geometrically accurate 3D model produced. A new method based on photometric stereo from a set of images taken in an illumination dome enabled surface normals to be generated for each face of the object and its appearance to be rendered, to a high degree of visual realism, when illuminated by one or more light sources from any angles. The specularity of the reflection from the metal surface was modelled by a modified Lorentzian function.

  5. Morphology control for highly efficient organic–inorganic bulk heterojunction solar cell based on Ti-alkoxide

    Kato, Takehito; Hagiwara, Naoki; Suzuki, Eiji; Nasu, Yuki; Izawa, Satoru; Tanaka, Kouichi; Kato, Ariyuki

    2016-01-01

    The number of publications concerned with typical bulk-heterojunction solar cells that use fullerene derivatives and inorganic materials as electron acceptors has grown very rapidly. In this work, we focus on Ti-alkoxides as electron acceptors in the photoactive layers of fullerene-free bulk-heterojunction solar cells. We show that it is possible to control the morphology by adjusting the molecular structure and size of the Ti-alkoxides. The short-circuit current density (J_s_c) increased to 191 μA/cm"2 from 25 μA/cm"2 with a maximum, when the phase-separation structure was continuously formed to within about 20 nm below the exciton diffusion length by using either titanium(IV) ethoxide or isopropoxide as an electron acceptor. Within a thickness of 30 nm, the photoactive layer is not influenced by the electron transfer ability; thus, we demonstrate that the charge-separation efficiency is equivalent to that of a fullerene system. - Highlights: • An organic–inorganic bulk-heterojunction photoactive layer was used. • Electron donor was a semiconducting polymer and electron acceptor was Ti-alkoxide. • Demonstration of morphology control by Ti-alkoxide molecules. • Determination of Jsc value by the phase-separation structure in an ultra-thin film. • Charge-separation efficiency of Ti-alkoxide system equivalent to fullerene system.

  6. Applications versus properties of Mg–Al layered double hydroxides provided by their syntheses methods: Alkoxide and alkoxide-free sol–gel syntheses and hydrothermal precipitation

    Chubar, Natalia

    2013-12-01

    A tremendous number of studies have examined layered double hydroxides (LDH) for their technological applications in the ion exchange removal of toxic ions, recovery of valuable substances, catalysis, CO2 capture, as a layered host for storage/delivery of biologically active molecules, additives to plastics and building materials, and other functions. Numerous publications always conclude that the materials (prepared, as a rule, using the oldest synthesis method) are very promising for each investigated application; however, the main chemical industries producing these materials advertise them mainly (or only) as plastic additives. The authors performed extensive research using many of the appropriate methods to compare the structure, surface and adsorptive properties of three Mg-Al LHDs produced by advanced synthesis methods. One industrial sample (by Sasol, Germany) prepared by the alkoxide sol-gel method and two novel Mg-Al LDHs synthesised in-house by alkoxide-free sol-gel and hydrothermal precipitation approaches were investigated. Reasons for the very different adsorptive selectivity of the three LDHs towards arsenate, selenate, phosphate, arsenite and selenite have been provided, highlighting the role of speciation of the interlayer carbonate, aluminium, magnesium, interlayer hydration and moisture content in the adsorptive selectivity towards each toxic anion. This work is the first report presenting the regularities of the LDHs structure, surface and anion exchange properties as a function of their syntheses method. It establishes the links to potential technological applications of each investigated LDH and explains the necessary properties required to make the technological application cost-effective and efficient. The paper might accelerate industrial applications of these advanced materials. © 2013 Elsevier B.V.

  7. New Modelling Strategies For Metal Cutting

    Rosa, Pedro A. R.; Martins, Paulo A. F.; Atkins, Anthony G.

    2007-01-01

    This paper draws from the 'plasticity and friction only' view of metal cutting to the presentation of new modelling strategies based on the interaction between finite elements and modern ductile fracture mechanics. The overall presentation is supported by specially designed orthogonal metal cutting experiments that were performed on Lead test specimens under laboratory-controlled conditions. Comparisons between theoretical predictions and experimental results comprise a wide range of topics such as material flow, cutting forces and specific cutting pressure. The paper demonstrates that while material flow and chip formation can be successfully modelled by traditional 'plasticity and friction only' analyses, the contribution of the fracture work involved in the formation of new surfaces is essential for obtaining good estimates of cutting forces and of the specific cutting pressure

  8. An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

    Hegde, Ganesh, E-mail: ghegde@purdue.edu; Povolotskyi, Michael; Kubis, Tillmann; Klimeck, Gerhard, E-mail: gekco@purdue.edu [Network for Computational Nanotechnology (NCN), Department of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907 (United States); Boykin, Timothy [Department of Electrical and Computer Engineering, University of Alabama, Huntsville, Alabama (United States)

    2014-03-28

    Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales.

  9. An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

    Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Klimeck, Gerhard; Boykin, Timothy

    2014-01-01

    Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales

  10. An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

    Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Boykin, Timothy; Klimeck, Gerhard

    2014-03-01

    Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales.

  11. Computational modeling of Metal-Organic Frameworks

    Sung, Jeffrey Chuen-Fai

    In this work, the metal-organic frameworks MIL-53(Cr), DMOF-2,3-NH 2Cl, DMOF-2,5-NH2Cl, and HKUST-1 were modeled using molecular mechanics and electronic structure. The effect of electronic polarization on the adsorption of water in MIL-53(Cr) was studied using molecular dynamics simulations of water-loaded MIL-53 systems with both polarizable and non-polarizable force fields. Molecular dynamics simulations of the full systems and DFT calculations on representative framework clusters were utilized to study the difference in nitrogen adsorption between DMOF-2,3-NH2Cl and DMOF-2,5-NH 2Cl. Finally, the control of proton conduction in HKUST-1 by complexation of molecules to the Cu open metal site was investigated using the MS-EVB methodology.

  12. Production of dispersed nanometer sized YAG powders from alkoxide, nitrate and chloride precursors and spark plasma sintering to transparency

    Suarez, M.; Fernandez, A.; Menendez, J.L.; Torrecillas, R.

    2010-01-01

    Yttrium aluminum garnet (YAG) was synthesized from different starting materials, i.e., alkoxide, nitrate and chloride precursors. The conversion steps from the precursors to crystalline YAG were studied by Raman spectroscopy. Dispersed YAG powders were formed at a relatively low temperature, around 800 o C by the chlorides route, whereas alkoxide precursors needed firing over 900 o C and nitrates even over 1100 o C. Lyophilized YAG gel was sintered to transparency by the spark plasma sintering method at 1500 o C with in-line transmittances close to 60% at 680 nm and over 80% in the infrared range.

  13. Pre-supernova models at low metallicities

    Hirschi, Raphael

    ¢ A series of fast rotating models at very low metallicity (Z 10 8 ) was computed in order to¡ explain the surface abundances observed at the surface of CEMP stars, in particular for nitrogen. The main results are the following: - Strong mixing occurs during He-burning and leads to important primary nitrogen produc- tion. - Important mass loss takes place in the RSG stage for the most massive models. The 85 M£ model loses about three quarter of its initial mass, becomes a WO star and could produce a GRB. - The CNO elements of HE1327-2326 could have been produced in massive rotating stars and ejected by their stellar winds.

  14. Commercial Implementation of Model-Based Manufacturing of Nanostructured Metals

    Lowe, Terry C. [Los Alamos National Laboratory

    2012-07-24

    Computational modeling is an essential tool for commercial production of nanostructured metals. Strength is limited by imperfections at the high strength levels that are achievable in nanostructured metals. Processing to achieve homogeneity at the micro- and nano-scales is critical. Manufacturing of nanostructured metals is intrinsically a multi-scale problem. Manufacturing of nanostructured metal products requires computer control, monitoring and modeling. Large scale manufacturing of bulk nanostructured metals by Severe Plastic Deformation is a multi-scale problem. Computational modeling at all scales is essential. Multiple scales of modeling must be integrated to predict and control nanostructural, microstructural, macrostructural product characteristics and production processes.

  15. Modeling surface roughness scattering in metallic nanowires

    Moors, Kristof, E-mail: kristof@itf.fys.kuleuven.be [KU Leuven, Institute for Theoretical Physics, Celestijnenlaan 200D, B-3001 Leuven (Belgium); IMEC, Kapeldreef 75, B-3001 Leuven (Belgium); Sorée, Bart [IMEC, Kapeldreef 75, B-3001 Leuven (Belgium); Physics Department, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerpen (Belgium); KU Leuven, Electrical Engineering (ESAT) Department, Kasteelpark Arenberg 10, B-3001 Leuven (Belgium); Magnus, Wim [IMEC, Kapeldreef 75, B-3001 Leuven (Belgium); Physics Department, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerpen (Belgium)

    2015-09-28

    Ando's model provides a rigorous quantum-mechanical framework for electron-surface roughness scattering, based on the detailed roughness structure. We apply this method to metallic nanowires and improve the model introducing surface roughness distribution functions on a finite domain with analytical expressions for the average surface roughness matrix elements. This approach is valid for any roughness size and extends beyond the commonly used Prange-Nee approximation. The resistivity scaling is obtained from the self-consistent relaxation time solution of the Boltzmann transport equation and is compared to Prange-Nee's approach and other known methods. The results show that a substantial drop in resistivity can be obtained for certain diameters by achieving a large momentum gap between Fermi level states with positive and negative momentum in the transport direction.

  16. Predictive Modelling of Heavy Metals in Urban Lakes

    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 ...

  17. Influence of chelation ratio of metal alkoxides on aging of PZT 53/47 ...

    Administrator

    In this work, we explore the sol–gel-based synthesis route of lead zirconate titanate ..... polydispersity index, as reported by the DLS equipment, must be consistently .... datasets. Statistically equivalent groups (p-value > 0∙05) are highlighted.

  18. Kinetics and Mechanism of Calcium Hydroxide Conversion into Calcium Alkoxides: Implications in Heritage Conservation Using Nanolimes.

    Rodriguez-Navarro, Carlos; Vettori, Irene; Ruiz-Agudo, Encarnacion

    2016-05-24

    Nanolimes are alcohol dispersions of Ca(OH)2 nanoparticles used in the conservation of cultural heritage. Although it was believed that Ca(OH)2 particles were inert when dispersed in short-chain alcohols, it has been recently shown that they can undergo transformation into calcium alkoxides. Little is known, however, about the mechanism and kinetics of such a phase transformation as well as its effect on the performance of nanolimes. Here we show that Ca(OH)2 particles formed after lime slaking react with ethanol and isopropanol and partially transform (fractional conversion, α up to 0.08) into calcium ethoxide and isopropoxide, respectively. The transformation shows Arrhenius behavior, with apparent activation energy Ea of 29 ± 4 and 37 ± 6 kJ mol(-1) for Ca-ethoxide and Ca-isopropoxide conversion, respectively. High resolution transmission electron microscopy analyses of reactant and product phases show that the alkoxides replace the crystalline structure of Ca(OH)2 along specific [hkl] directions, preserving the external hexagonal (platelike) morphology of the parent phase. Textural and kinetic results reveal that this pseudomorphic replacement involves a 3D diffusion-controlled deceleratory advancement of the reaction front. The results are consistent with an interface-coupled dissolution-precipitation replacement mechanism. Analysis of the carbonation of Ca(OH)2 particles with different degree of conversion into Ca-ethoxide (α up to 0.08) and Ca-isopropoxide (α up to 0.04) exposed to air (20 °C, 80% relative humidity) reveals that Ca-alkoxides significantly reduce the rate of transformation into cementing CaCO3 and induce the formation of metastable vaterite, as opposed to stable calcite which forms in untransformed Ca(OH)2 samples. Similar effects are obtained when a commercial nanolime partially transformed into Ca-ethoxide is subjected to carbonation. Such effects may hamper/delay the strengthening or consolidation effects of nanolimes, thus having

  19. 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

    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.

  20. Use of heavy ions to model radiation damage of metals

    Shirokov, S.V.; Vyshemirskij, M.P.

    2011-01-01

    The methods for modeling radiation damage of metals using heavy ions are reviewed and the results obtained are analyzed. It is shown that irradiation of metals with heavy ion can simulate neutron exposure with the equivalent dose with adequate accuracy and permits a detailed analysis of radiation damage of metals

  1. Effect of concentrations of plasticizers on the sol-gel properties developed from alkoxides precursors

    Kunst, Sandra Raquel; Longhi, Marielen; Zini, Lucas Pandolphi [Universidade de Caxias do Sul (CCET/UCS), Caxias do Sul, RS (Brazil). Centro de Ciências Exatas e Tecnologia; Beltrami, Lilian Vanessa Rossa; Boniatti, Rosiana; Cardoso, Henrique Ribeiro Piaggio; Vega, Maria Rita Ortega; Malfatti, Célia de Fraga, E-mail: lvrossa@yahoo.com.br [Universidade Federal do Rio Grande do Sul (LAPEC/UFRGS), Porto Alegre, RS (Brazil). Laboratorio de Pesquisa em Corrosão

    2017-07-01

    Coatings developed through sol-gel method is presented as an interesting replacement to chromium coating. Sol-gel method present advantages as high purity and excellent distribution of the components. The objective of this work is to synthesize and characterize a film obtained by sol-gel route. The film was prepared with 3-(trimethoxysilylpropyl) methacrylate (TMSPMA), tetraethoxysilane (TEOS) and cerium nitrate, using water and ethanol as solvents. Polyethyleneglycol (PEG) plasticizer was added at four different concentrations. The sol was characterized by techniques of viscosity, thermogravimetric analysis (TGA), X-ray diffraction (XRD) nuclear magnetic resonance spectroscopy (NMR) and Fourier transform infrared spectroscopy (FT-IR). The results showed that tetrafunctional alkoxides condensation was retarded by the plasticizer, forming a compact film. The film with 20 g.L-1 of PEG showed the best electrochemical behavior. (author)

  2. Effect of concentrations of plasticizers on the sol-gel properties developed from alkoxides precursors

    Sandra Raquel Kunst

    Full Text Available Abstract Coatings developed through sol-gel method is presented as an interesting replacement to chromium coating. Sol-gel method present advantages as high purity and excellent distribution of the components. The objective of this work is to synthesize and characterize a film obtained by sol-gel route. The film was prepared with 3-(trimethoxysilylpropyl methacrylate (TMSPMA, tetraethoxysilane (TEOS and cerium nitrate, using water and ethanol as solvents. Polyethyleneglycol (PEG plasticizer was added at four different concentrations. The sol was characterized by techniques of viscosity, thermogravimetric analysis (TGA, X-ray diffraction (XRD nuclear magnetic resonance spectroscopy (NMR and Fourier transform infrared spectroscopy (FT-IR. The results showed that tetrafunctional alkoxides condensation was retarded by the plasticizer, forming a compact film. The film with 20 g.L-1 of PEG showed the best electrochemical behavior.

  3. Radiophase development in hot-pressed alkoxide-derived titanate ceramics for nuclear waste stabilization

    Dickson, F.J.; Mitamura, H.; White, T.J.

    1989-01-01

    This paper reports phase development as a function of hot-pressing temperature studied in alkoxide-derived titanate-based ceramics doped with a 10 wt% loading of a sodium-rich (NAR) and a sodium-poor (NAP) simulated high-level waste. Pyrochlore was found to be the most abundant phase in both calcine powders. A pseudobrookite phase existed metastably at hot-pressing temperatures between 890 degrees and 920 degrees C. After hot-pressing at 1100 degrees C, the final phase assemblage for the NAP material consisted of zirconolite, hollandite-type, perovskite, alloy, and reduced rutile (Magneli phases). In addition, NAR samples contained hibonite, freudenbergite, and loveringite. Phase development was driven to completion over a very narrow temperature range (≤50 degrees C), beginning at 870 degrees and 850 degrees C for NAP and NAR, respectively, although full densification was not achieved below 1100 degrees C. Both waste forms exhibited comparable microstructure and aqueous durability

  4. Modeling the physisorption of graphene on metals

    Tao, Jianmin; Tang, Hong; Patra, Abhirup; Bhattarai, Puskar; Perdew, John P.

    2018-04-01

    Many processes of technological and fundamental importance occur on surfaces. Adsorption is one of these phenomena that has received the most attention. However, it presents a great challenge to conventional density functional theory. Starting with the Lifshitz-Zaremba-Kohn second-order perturbation theory, here we develop a long-range van der Waals (vdW) correction for physisorption of graphene on metals. The model importantly includes quadrupole-surface interaction and screening effects. The results show that, when the vdW correction is combined with the Perdew-Burke-Enzerhof functional, it yields adsorption energies in good agreement with the random-phase approximation, significantly improving upon other vdW methods. We also find that, compared with the leading-order interaction, the higher-order quadrupole-surface correction accounts for about 25 % of the total vdW correction, suggesting the importance of the higher-order term.

  5. Drosophila melanogaster Models of Metal-Related Human Diseases and Metal Toxicity.

    Calap-Quintana, Pablo; González-Fernández, Javier; Sebastiá-Ortega, Noelia; Llorens, José Vicente; Moltó, María Dolores

    2017-07-06

    Iron, copper and zinc are transition metals essential for life because they are required in a multitude of biological processes. Organisms have evolved to acquire metals from nutrition and to maintain adequate levels of each metal to avoid damaging effects associated with its deficiency, excess or misplacement. Interestingly, the main components of metal homeostatic pathways are conserved, with many orthologues of the human metal-related genes having been identified and characterized in Drosophila melanogaster . Drosophila has gained appreciation as a useful model for studying human diseases, including those caused by mutations in pathways controlling cellular metal homeostasis. Flies have many advantages in the laboratory, such as a short life cycle, easy handling and inexpensive maintenance. Furthermore, they can be raised in a large number. In addition, flies are greatly appreciated because they offer a considerable number of genetic tools to address some of the unresolved questions concerning disease pathology, which in turn could contribute to our understanding of the metal metabolism and homeostasis. This review recapitulates the metabolism of the principal transition metals, namely iron, zinc and copper, in Drosophila and the utility of this organism as an experimental model to explore the role of metal dyshomeostasis in different human diseases. Finally, a summary of the contribution of Drosophila as a model for testing metal toxicity is provided.

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

    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.

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

    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.

  8. Precipitation of metal sulphides using gaseous hydrogen sulphide: mathematical modelling

    Al Tarazi, M.Y.M.; Heesink, Albertus B.M.; Versteeg, Geert

    2004-01-01

    A mathematical model has been developed that describes the precipitation of metal sulffides in an aqueous solution containing two different heavy metal ions. The solution is assumed to consist of a well-mixed bulk and a boundary layer that is contacted with hydrogen sulphide gas. The model makes use

  9. Precipitation of metal sulphides using gaseous hydrogen sulphide : mathematical modelling

    Tarazi, Mousa Al-; Heesink, A. Bert M.; Versteeg, Geert F.

    2004-01-01

    A mathematical model has been developed that describes the precipitation of metal sulphides in an aqueous solution containing two different heavy metal ions. The solution is assumed to consist of a well-mixed bulk and a boundary layer that is contacted with hydrogen sulphide gas. The model makes use

  10. Modelling heavy metal and phosphorus balances for farming systems

    Keller, A.N.; Schulin, R.

    2003-01-01

    Accounting for agricultural activities such as P fertilization in regional models of heavy metal accumulation provides suitable sustainable management strategies to reduce nutrient surpluses and metal inputs in agricultural soils. Using the balance model PROTERRA-S, we assessed the phosphorus ( P),

  11. Modeling of microwave heating of metallic powders

    Buchelnikov, V.D.; Louzguine-Luzgin, D.V.; Anzulevich, A.P.; Bychkov, I.V.; Yoshikawa, N.; Sato, M.; Inoue, A.

    2008-01-01

    As it is known from the experiment that bulk metallic samples reflect microwaves while powdered samples can absorb such a radiation and be heated efficiently. In the present paper we investigate theoretically the mechanisms of penetration of a layer of metallic powder by microwave radiation and microwave heating of such a system

  12. Strong influence of polymer architecture on the microstructural evolution of hafnium-alkoxide-modified silazanes upon ceramization.

    Papendorf, Benjamin; Nonnenmacher, Katharina; Ionescu, Emanuel; Kleebe, Hans-Joachim; Riedel, Ralf

    2011-04-04

    The present study focuses on the synthesis and ceramization of novel hafnium-alkoxide-modified silazanes as well as on their microstructure evolution at high temperatures. The synthesis of hafnia-modified polymer-derived SiCN ceramic nanocomposites is performed via chemical modification of a polysilazane and of a cyclotrisilazane, followed by cross-linking and pyrolysis in argon atmosphere. Spectroscopic investigation (i.e., NMR, FTIR, and Raman) shows that the hafnium alkoxide reacts with the N-H groups of the cyclotrisilazane; in the case of polysilazane, reactions of N-H as well as Si-H groups with the alkoxide are observed. Consequently, scanning and transmission electron microscopy studies reveal that the ceramic nanocomposites obtained from cyclotrisilazane and polysilazane exhibited markedly different microstructures, which is a result of the different reaction pathways of the hafnium alkoxide with cyclotrisilazane and with polysilazane. Furthermore, the two prepared ceramic nanocomposites are unexpectedly found to exhibit extremely different high-temperature behavior with respect to decomposition and crystallization; this essential difference is found to be related to the different distribution of hafnium throughout the ceramic network in the two samples. Thus, the homogeneous distribution of hafnium observed in the polysilazane-derived ceramic leads to an enhanced thermal stability with respect to decomposition, whereas the local enrichment of hafnium within the matrix of the cyclotrisilazane-based sample induces a pronounced decomposition upon annealing at high temperatures. The results indicate that the chemistry and architecture of the precursor has a crucial effect on the microstructure of the resulting ceramic material and consequently on its high-temperature behavior. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. New inorganic (an)ion exchangers based on Mg–Al hydrous oxides: (Alkoxide-free) sol–gel synthesis and characterisation

    Chubar, Natalia

    2011-01-01

    New inorganic ion exchangers based on double Mg-Al hydrous oxides were generated via the new non-traditional sol-gel synthesis method which avoids using metal alkoxides as raw materials. Surface chemical and adsorptive properties of the final products were controlled by several ways of hydrogels and xerogels treatments which produced the materials of the layered structure, mixed hydrous oxides or amorphous adsorbents. The final adsorptive materials obtained via thermal treatment of xerogels were the layered mesoporous materials with carbonate in the interlayer space, surface abundance with hydroxylic groups and maximum adsorptive capacity to arsenate. Higher affinity of Mg-Al hydrous oxides towards H2AsO4- is confirmed by steep adsorption isotherms having plateau (removal capacity) at 220. mg[As]. gdw-1 for the best sample at pH = 7, fast adsorption kinetics and little pH effect. Adsorption of arsenite, fluoride, bromate, bromide, selenate, borate by Mg-Al hydrous oxides was few times high either competitive (depending on the anion) as compare with the conventional inorganic ion exchange adsorbents. © 2011 Elsevier Inc.

  14. New inorganic (an)ion exchangers based on Mg–Al hydrous oxides: (Alkoxide-free) sol–gel synthesis and characterisation

    Chubar, Natalia

    2011-05-01

    New inorganic ion exchangers based on double Mg-Al hydrous oxides were generated via the new non-traditional sol-gel synthesis method which avoids using metal alkoxides as raw materials. Surface chemical and adsorptive properties of the final products were controlled by several ways of hydrogels and xerogels treatments which produced the materials of the layered structure, mixed hydrous oxides or amorphous adsorbents. The final adsorptive materials obtained via thermal treatment of xerogels were the layered mesoporous materials with carbonate in the interlayer space, surface abundance with hydroxylic groups and maximum adsorptive capacity to arsenate. Higher affinity of Mg-Al hydrous oxides towards H2AsO4- is confirmed by steep adsorption isotherms having plateau (removal capacity) at 220. mg[As]. gdw-1 for the best sample at pH = 7, fast adsorption kinetics and little pH effect. Adsorption of arsenite, fluoride, bromate, bromide, selenate, borate by Mg-Al hydrous oxides was few times high either competitive (depending on the anion) as compare with the conventional inorganic ion exchange adsorbents. © 2011 Elsevier Inc.

  15. Globular cluster metallicity scale: evidence from stellar models

    Demarque, P.; King, C.R.; Diaz, A.

    1982-01-01

    Theoretical giant branches have been constructed to determine their relative positions for metallicities in the range -2.3 0 )/sub 0,g/ based on these models is presented which yields good agreement over the observed range of metallicities for galactic globular clusters and old disk clusters. The metallicity of 47 Tuc and M71 given by this calibration is about -0.8 dex. Subject headings: clusters, globular: stars: abundances: stars: interiors

  16. Process Development in the Preparation and Characterization of Silicon Alkoxide From Rice Husk

    Khin San Win; Toe Shein; Nyunt Wynn

    2011-12-01

    The preparation and characterization of silicon alkoxide (silicon isopropoxide) from rice husk char has been studied. In the investigation, four kinds of Myanmar paddies were chemically assayed. Analyses showed the silicon contend varies from 73-92% . Based on the silicon content, the process development in the production of silicon isopropoxide was carried out. In the process development, silicon isopropoxide with a yield of 44.21% was achieved by the direct reaction of isopropanol in situ by silicon tetrachloride, which was directly produced by the chlorination of rice husk char at the high temperature range of 900-1100 C. The novelity of the process was that, silicon isopropoxide was achieved in situ and not by using the old process, where generally isopropanol was reacted with silicon tetrachloride. The physiochemical properties of silicon isopropoxide was confirmed by conventional and modern techniques. In the investigation, the starting materials, silica in the reaction products were characterized, identified and confirmed by modren techniques. Silicon isopropoxide can be a sources of pore silica whereby silicon of 97-99% of purity can be achieved.

  17. Unified computational model of transport in metal-insulating oxide-metal systems

    Tierney, B. D.; Hjalmarson, H. P.; Jacobs-Gedrim, R. B.; Agarwal, Sapan; James, C. D.; Marinella, M. J.

    2018-04-01

    A unified physics-based model of electron transport in metal-insulator-metal (MIM) systems is presented. In this model, transport through metal-oxide interfaces occurs by electron tunneling between the metal electrodes and oxide defect states. Transport in the oxide bulk is dominated by hopping, modeled as a series of tunneling events that alter the electron occupancy of defect states. Electron transport in the oxide conduction band is treated by the drift-diffusion formalism and defect chemistry reactions link all the various transport mechanisms. It is shown that the current-limiting effect of the interface band offsets is a function of the defect vacancy concentration. These results provide insight into the underlying physical mechanisms of leakage currents in oxide-based capacitors and steady-state electron transport in resistive random access memory (ReRAM) MIM devices. Finally, an explanation of ReRAM bipolar switching behavior based on these results is proposed.

  18. A Theoretical Model for Metal Corrosion Degradation

    David V. Svintradze

    2010-01-01

    Full Text Available Many aluminum and stainless steel alloys contain thin oxide layers on the metal surface which greatly reduce the corrosion rate. Pitting corrosion, a result of localized breakdown of such films, results in accelerated dissolution of the underlying metal through pits. Many researchers have studied pitting corrosion for several decades and the exact governing equation for corrosion pit degradation has not been obtained. In this study, the governing equation for corrosion degradation due to pitting corrosion behavior was derived from solid-state physics and some solutions and simulations are presented and discussed.

  19. 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.

    Seisenbaeva, Gulaim A; Kessler, Vadim G

    2014-06-21

    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.

  20. A numerical model for cold welding of metals

    Zhang, Wenqi; Bay, Niels

    1996-01-01

    at the weld interface. Accordingly, the general model for bond strength in cold welding earlier developed by Bay has been extended and modified. The new model presented in this paper simulates the whole cold welding process including the deformation of base metals and the establishment of welds bonding......Based on experimental investigations of cold welding of different metal combinations applying various surface preparation methods, the understanding of the mechanisms of bond formation in cold welding has been improved by introducing two parameters representing the properties of surface layers...... similar as well as dissimilar metals The calculated bond strengths are verified by comparing with experimental measurements....

  1. Werkstoffwoche 98. Vol. 6. Symposium 8: Metals. Symposium 14: Metals modelling

    Kopp, R.; Beiss, P.; Herfurth, K.; Boehme, D.; Bormann, R.; Arzt, E.; Riedel, H.

    1999-01-01

    The proceedings volume contains the papers of the symposia dealing with metals and the focus is on the following subjects: Deformation, powder metallurgy, forming by casting processes, joining, materials physics (ferrous materials, light metal materials, composite materials, high-temperature materials, functional materials), intermetallic phases and foams, modelling calculations. 26 of the papers have been analysed and processed for individual document retrieval from the ENERGY database. (orig/MM) [de

  2. Experimental Study and Dynamic Modeling of Metal Rubber Isolating Bearing

    Zhang, Ke; Zhou, Yanguo; Jiang, Jian

    2015-01-01

    In this paper, dynamic shear mechanical properties of a new metal rubber isolating bearing is tested and studied. The mixed damping model is provided for theoretical modeling of MR isolating bearing, the shear stiffness and damping characteristics of the MR bearing can be analyzed separately and easily discussed, and the mixed damping model is proved to be an rather effective approach. The test results indicate that loading frequency bears little impact over shear property of metal rubber isolating bearing, the total energy consumption of metal rubber isolating bearing increases with the increase in loading amplitude. With the increase in loading amplitude, the stiffness of the isolating bearing will reduce showing its “soft property”; and the type of damping force gradually changes to be close to dry friction. The features of “soft property” and dry friction energy consumption of metal rubber isolating bearing are very useful in practical engineering application. (paper)

  3. Overview of friction modelling in metal forming processes

    Nielsen, Chris Valentin; Bay, Niels Oluf

    2017-01-01

    In metal forming processes, friction between tool and workpiece is an important parameter influencing the material flow, surface quality and tool life. Theoretical models of friction in metal forming are based on analysis of the real contact area in tool-workpiece interfaces. Several research...... groups have studied and modelled the asperity flattening of workpiece material against tool surface in dry contact or in contact interfaces with only thin layers of lubrication with the aim to improve understanding of friction in metal forming. This paper aims at giving a review of the most important...... future work in order to advance further in modelling of real contact area in relation to implementation of frictional conditions existing finite element codes for simulation of metal forming processes. © 2017 The Authors. Published by Elsevier Ltd....

  4. Mesoscale modeling of amorphous metals by shear transformation zone dynamics

    Homer, Eric R.; Schuh, Christopher A.

    2009-01-01

    A new mesoscale modeling technique for the thermo-mechanical behavior of metallic glasses is proposed. The modeling framework considers the shear transformation zone (STZ) as the fundamental unit of deformation, and coarse-grains an amorphous collection of atoms into an ensemble of STZs on a mesh. By employing finite element analysis and a kinetic Monte Carlo algorithm, the modeling technique is capable of simulating glass processing and deformation on time and length scales greater than those usually attainable by atomistic modeling. A thorough explanation of the framework is presented, along with a specific two-dimensional implementation for a model metallic glass. The model is shown to capture the basic behaviors of metallic glasses, including high-temperature homogeneous flow following the expected constitutive law, and low-temperature strain localization into shear bands. Details of the effects of processing and thermal history on the glass structure and properties are also discussed.

  5. Demixing in a metal halide lamp, results from modelling

    Beks, M.L.; Hartgers, A.; Mullen, van der J.J.A.M.

    2006-01-01

    Convection and diffusion in the discharge region of a metal halide lamp is studied using a computer model built with the plasma modeling package Plasimo. A model lamp contg. mercury and sodium iodide is studied. The effects of the total lamp pressure on the degree of segregation of the light

  6. Modelling of static friction in rubber-metal contact

    Deladi, E.L.; de Rooij, Matthias B.; Schipper, Dirk J.

    2007-01-01

    A static friction model for contact between rough rubber and metal surfaces is developed. This model is based on the contact of a viscoelastic–rigid asperity couple. Single asperity contact is modelled in such a way that the asperities stick together in a central region and slip over an annulus at

  7. A variational void coalescence model for ductile metals

    Siddiq, Amir; Arciniega, Roman; El Sayed, Tamer

    2011-01-01

    We present a variational void coalescence model that includes all the essential ingredients of failure in ductile porous metals. The model is an extension of the variational void growth model by Weinberg et al. (Comput Mech 37:142-152, 2006

  8. Metal transport across biomembranes: emerging models for a distinct chemistry.

    Argüello, José M; Raimunda, Daniel; González-Guerrero, Manuel

    2012-04-20

    Transition metals are essential components of important biomolecules, and their homeostasis is central to many life processes. Transmembrane transporters are key elements controlling the distribution of metals in various compartments. However, due to their chemical properties, transition elements require transporters with different structural-functional characteristics from those of alkali and alkali earth ions. Emerging structural information and functional studies have revealed distinctive features of metal transport. Among these are the relevance of multifaceted events involving metal transfer among participating proteins, the importance of coordination geometry at transmembrane transport sites, and the presence of the largely irreversible steps associated with vectorial transport. Here, we discuss how these characteristics shape novel transition metal ion transport models.

  9. Characterization of amorphous yttria layers deposited by aqueous solutions of Y-chelate alkoxides complex

    Kim, Young-Soon; Lee, Yu-Ri; Kim, Byeong-Joo; Lee, Jae-Hun; Moon, Seung-Hyun; Lee, Hunju

    2015-01-01

    Crack-free amorphous yttria layers were deposited by dip coating in solutions of different Y-chelate alkoxides complex. Three Y-chelate solutions of different concentrations were prepared using yttrium acetate tetrahydrate, yttrium stearic acid as Y source materials. PEG, diethanolamine were used as chelating agents, while ethanol, methanol and tetradecane were used as solvent. Three different combinations of chelating and solvents were used to prepare solutions for Y2O3 dip coating on SUS, electropolished and non-electropolished Hastelloy C-276 substrates. The thickness of the films was varied by changing the number of dipping cycles. At an optimized condition, the substrate surface roughness (rms) value was reduced from ∼50 nm to ∼1 nm over a 10 × 10 μm2 area. After Y2O3 deposition, MgO was deposited using ion-beam assisted deposition (IBAD), then LaMnO3 (LMO) was deposited using sputtering and GdBCO was deposited using reactive co-evaporation by deposition and reaction (RCE-DR). Detailed X-ray study indicates that LMO/MgO/Y2O3 and GdBCO/LMO/MgO/Y2O3 stack films have good out-of-plane and in-plane textures with strong c-axis alignment. The critical current (Ic) of GdBCO/LMO/MgO/Y2O3 multilayer structure varied from 190 to 420 A/cm with different solutions, when measured at 77 K. These results demonstrated that amorphous yttria can be easily deposited by dip coating using Y-chelates complex as a diffusion barrier and nucleation layer.

  10. Oxide-supported metal clusters: models for heterogeneous catalysts

    Santra, A K; Goodman, D W

    2003-01-01

    Understanding the size-dependent electronic, structural and chemical properties of metal clusters on oxide supports is an important aspect of heterogeneous catalysis. Recently model oxide-supported metal catalysts have been prepared by vapour deposition of catalytically relevant metals onto ultra-thin oxide films grown on a refractory metal substrate. Reactivity and spectroscopic/microscopic studies have shown that these ultra-thin oxide films are excellent models for the corresponding bulk oxides, yet are sufficiently electrically conductive for use with various modern surface probes including scanning tunnelling microscopy (STM). Measurements on metal clusters have revealed a metal to nonmetal transition as well as changes in the crystal and electronic structures (including lattice parameters, band width, band splitting and core-level binding energy shifts) as a function of cluster size. Size-dependent catalytic reactivity studies have been carried out for several important reactions, and time-dependent catalytic deactivation has been shown to arise from sintering of metal particles under elevated gas pressures and/or reactor temperatures. In situ STM methodologies have been developed to follow the growth and sintering kinetics on a cluster-by-cluster basis. Although several critical issues have been addressed by several groups worldwide, much more remains to be done. This article highlights some of these accomplishments and summarizes the challenges that lie ahead. (topical review)

  11. A model for the electric conduction in metal/poly-TiO2/metal structure

    Hossein-Babaei, Faramarz; Alaei-Sheini, Navid-

    2017-12-01

    Intensely studied memristive devices have M‧/MO/M″ structures, wherein MO is a nanometer-sized metal oxide crystallite sandwiched between the M‧ and M″ metal electrodes. The most widely used oxide for this purpose is TiO2 and the electrodes are of noble metals such as platinum, silver, and gold. The memristive features of the device is believed to originate from the motion of the ionized oxygen vacancies within the oxide crystal. The operation of the device is further complicated by the motion of the mobile cations originating from the metal electrodes. The complexity of the device performance increases further when the noble metal electrodes form Schottky barriers at their junctions with TiO2, as the conduction takes place through these energy barriers. In a recent publication, the authors have shown that, owing to the ohmicity of the Ti/TiO2 junctions, electronic observations on the devices with Ti/TiO2/Ti structure can be easier to model. The presented model clarified that in a Ti/poly-TiO2/Ti structure, the ionic motion and the electronic conduction take place on the TiO2 grain surfaces and grain boundaries rather than the grain interiors. Here, we show that the suggested model has important implications for chemical sensor design and fabrication.

  12. Model of bidirectional reflectance distribution function for metallic materials

    Wang Kai; Zhu Jing-Ping; Liu Hong; Hou Xun

    2016-01-01

    Based on the three-component assumption that the reflection is divided into specular reflection, directional diffuse reflection, and ideal diffuse reflection, a bidirectional reflectance distribution function (BRDF) model of metallic materials is presented. Compared with the two-component assumption that the reflection is composed of specular reflection and diffuse reflection, the three-component assumption divides the diffuse reflection into directional diffuse and ideal diffuse reflection. This model effectively resolves the problem that constant diffuse reflection leads to considerable error for metallic materials. Simulation and measurement results validate that this three-component BRDF model can improve the modeling accuracy significantly and describe the reflection properties in the hemisphere space precisely for the metallic materials. (paper)

  13. Model of bidirectional reflectance distribution function for metallic materials

    Wang, Kai; Zhu, Jing-Ping; Liu, Hong; Hou, Xun

    2016-09-01

    Based on the three-component assumption that the reflection is divided into specular reflection, directional diffuse reflection, and ideal diffuse reflection, a bidirectional reflectance distribution function (BRDF) model of metallic materials is presented. Compared with the two-component assumption that the reflection is composed of specular reflection and diffuse reflection, the three-component assumption divides the diffuse reflection into directional diffuse and ideal diffuse reflection. This model effectively resolves the problem that constant diffuse reflection leads to considerable error for metallic materials. Simulation and measurement results validate that this three-component BRDF model can improve the modeling accuracy significantly and describe the reflection properties in the hemisphere space precisely for the metallic materials.

  14. Modeling of Heavy Metal Transformation in Soil Ecosystem

    Kalinichenko, Kira; Nikovskaya, Galina N.

    2017-04-01

    The intensification of industrial activity leads to an increase in heavy metals pollution of soils. In our opinion, sludge from biological treatment of municipal waste water, stabilized under aerobic-anaerobic conditions (commonly known as biosolid), may be considered as concentrate of natural soil. In their chemical, physical and chemical and biological properties these systems are similar gel-like nanocomposites. These contain microorganisms, humic substances, clay, clusters of nanoparticles of heavy metal compounds, and so on involved into heteropolysaccharides matrix. It is known that microorganisms play an important role in the transformation of different nature substances in soil and its health maintenance. The regularities of transformation of heavy metal compounds in soil ecosystem were studied at the model of biosolid. At biosolid swelling its structure changing (gel-sol transition, weakening of coagulation contacts between metal containing nanoparticles, microbial cells and metabolites, loosening and even destroying of the nanocomposite structure) can occur [1, 2]. The promotion of the sludge heterotrophic microbial activities leads to solubilization of heavy metal compounds in the system. The microbiological process can be realized in alcaligeneous or acidogeneous regimes in dependence on the type of carbon source and followed by the synthesis of metabolites with the properties of flocculants and heavy metals extragents [3]. In this case the heavy metals solubilization (bioleaching) in the form of nanoparticles of hydroxycarbonate complexes or water soluble complexes with oxycarbonic acids is observed. Under the action of biosolid microorganisms the heavy metals-oxycarbonic acids complexes can be transformed (catabolised) into nano-sizing heavy metals- hydroxycarbonates complexes. These ecologically friendly complexes and microbial heteropolysaccharides are able to interact with soil colloids, stay in the top soil profile, and improve soil structure due

  15. Metal-rich, Metal-poor: Updated Stellar Population Models for Old Stellar Systems

    Conroy, Charlie; Villaume, Alexa; van Dokkum, Pieter G.; Lind, Karin

    2018-02-01

    We present updated stellar population models appropriate for old ages (>1 Gyr) and covering a wide range in metallicities (‑1.5 ≲ [Fe/H] ≲ 0.3). These models predict the full spectral variation associated with individual element abundance variation as a function of metallicity and age. The models span the optical–NIR wavelength range (0.37–2.4 μm), include a range of initial mass functions, and contain the flexibility to vary 18 individual elements including C, N, O, Mg, Si, Ca, Ti, and Fe. To test the fidelity of the models, we fit them to integrated light optical spectra of 41 Galactic globular clusters (GCs). The value of testing models against GCs is that their ages, metallicities, and detailed abundance patterns have been derived from the Hertzsprung–Russell diagram in combination with high-resolution spectroscopy of individual stars. We determine stellar population parameters from fits to all wavelengths simultaneously (“full spectrum fitting”), and demonstrate explicitly with mock tests that this approach produces smaller uncertainties at fixed signal-to-noise ratio than fitting a standard set of 14 line indices. Comparison of our integrated-light results to literature values reveals good agreement in metallicity, [Fe/H]. When restricting to GCs without prominent blue horizontal branch populations, we also find good agreement with literature values for ages, [Mg/Fe], [Si/Fe], and [Ti/Fe].

  16. Modelling of gas-metal arc welding taking into account metal vapour

    Schnick, M; Fuessel, U; Hertel, M; Haessler, M [Institute of Surface and Manufacturing Technology, Technische Universitaet Dresden, D-01062 Dresden (Germany); Spille-Kohoff, A [CFX Berlin Software GmbH, Karl-Marx-Allee 90, 10243 Berlin (Germany); Murphy, A B [CSIRO Materials Science and Engineering, PO Box 218, Lindfield NSW 2070 (Australia)

    2010-11-03

    The most advanced numerical models of gas-metal arc welding (GMAW) neglect vaporization of metal, and assume an argon atmosphere for the arc region, as is also common practice for models of gas-tungsten arc welding (GTAW). These models predict temperatures above 20 000 K and a temperature distribution similar to GTAW arcs. However, spectroscopic temperature measurements in GMAW arcs demonstrate much lower arc temperatures. In contrast to measurements of GTAW arcs, they have shown the presence of a central local minimum of the radial temperature distribution. This paper presents a GMAW model that takes into account metal vapour and that is able to predict the local central minimum in the radial distributions of temperature and electric current density. The influence of different values for the net radiative emission coefficient of iron vapour, which vary by up to a factor of hundred, is examined. It is shown that these net emission coefficients cause differences in the magnitudes, but not in the overall trends, of the radial distribution of temperature and current density. Further, the influence of the metal vaporization rate is investigated. We present evidence that, for higher vaporization rates, the central flow velocity inside the arc is decreased and can even change direction so that it is directed from the workpiece towards the wire, although the outer plasma flow is still directed towards the workpiece. In support of this thesis, we have attempted to reproduce the measurements of Zielinska et al for spray-transfer mode GMAW numerically, and have obtained reasonable agreement.

  17. Multi Scale Models for Flexure Deformation in Sheet Metal Forming

    Di Pasquale Edmondo

    2016-01-01

    Full Text Available This paper presents the application of multi scale techniques to the simulation of sheet metal forming using the one-step method. When a blank flows over the die radius, it undergoes a complex cycle of bending and unbending. First, we describe an original model for the prediction of residual plastic deformation and stresses in the blank section. This model, working on a scale about one hundred times smaller than the element size, has been implemented in SIMEX, one-step sheet metal forming simulation code. The utilisation of this multi-scale modeling technique improves greatly the accuracy of the solution. Finally, we discuss the implications of this analysis on the prediction of springback in metal forming.

  18. Characterization of amorphous yttria layers deposited by aqueous solutions of Y-chelate alkoxides complex

    Kim, Young-Soon, E-mail: kyscjb@i-sunam.com; Lee, Yu-Ri; Kim, Byeong-Joo; Lee, Jae-Hun; Moon, Seung-Hyun; Lee, Hunju

    2015-01-15

    Highlights: • Economical method for crack-free amorphous yttria layer deposition by dip coating. • Simpler process for planar yttria film as a diffusion barrier and nucleation layer. • Easy control over the film properties with better characteristics. • Easy control over the thickness of the deposited films. • A feasible process that can be easily adopted by HTSCC industries. - Abstract: Crack-free amorphous yttria layers were deposited by dip coating in solutions of different Y-chelate alkoxides complex. Three Y-chelate solutions of different concentrations were prepared using yttrium acetate tetrahydrate, yttrium stearic acid as Y source materials. PEG, diethanolamine were used as chelating agents, while ethanol, methanol and tetradecane were used as solvent. Three different combinations of chelating and solvents were used to prepare solutions for Y{sub 2}O{sub 3} dip coating on SUS, electropolished and non-electropolished Hastelloy C-276 substrates. The thickness of the films was varied by changing the number of dipping cycles. At an optimized condition, the substrate surface roughness (rms) value was reduced from ∼50 nm to ∼1 nm over a 10 × 10 μm{sup 2} area. After Y{sub 2}O{sub 3} deposition, MgO was deposited using ion-beam assisted deposition (IBAD), then LaMnO{sub 3} (LMO) was deposited using sputtering and GdBCO was deposited using reactive co-evaporation by deposition and reaction (RCE-DR). Detailed X-ray study indicates that LMO/MgO/Y{sub 2}O{sub 3} and GdBCO/LMO/MgO/Y{sub 2}O{sub 3} stack films have good out-of-plane and in-plane textures with strong c-axis alignment. The critical current (Ic) of GdBCO/LMO/MgO/Y{sub 2}O{sub 3} multilayer structure varied from 190 to 420 A/cm with different solutions, when measured at 77 K. These results demonstrated that amorphous yttria can be easily deposited by dip coating using Y-chelates complex as a diffusion barrier and nucleation layer.

  19. Gallium hydride complexes stabilised by multidentate alkoxide ligands: precursors to thin films of Ga2O3 at low temperatures.

    Pugh, David; Bloor, Leanne G; Parkin, Ivan P; Carmalt, Claire J

    2012-05-07

    The donor-functionalised alkoxides {Me(3-x)N(CH(2)CH(2)O)(x)} (L(x); x = 1, 2) have been used to form gallium hydride complexes [{GaH(2)(L(1))}(2)] and [{GaH(L(2))}(2)] that are stable and isolable at room temperature. Along with a heteroleptic gallium tris(alkoxide) complex [Ga(L(1))(3)] and the dimeric complex [{GaMe(L(2))}(2)], these compounds have been used as single-source precursors for the deposition of Ga(2)O(3) by aerosol-assisted chemical vapour deposition (AACVD) with toluene as solvent. The resulting films were mostly transparent, indicating low levels of carbon contamination, and they were also mainly amorphous. However, [Ga(L(1))(3)] did contain visibly crystalline material deposited at a substrate temperature of 450 °C, by far the lowest ever observed for the CVD of gallium oxide. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Three-dimensional models of metal-poor stars

    Collet, R

    2008-01-01

    I present here the main results of recent realistic, three-dimensional (3D), hydrodynamical simulations of convection at the surface of metal-poor red giant stars. I discuss the application of these convection simulations as time-dependent, 3D, hydrodynamical model atmospheres to spectral line formation calculations and abundance analyses. The impact of 3D models on derived elemental abundances is investigated by means of a differential comparison of the line strengths predicted in 3D under the assumption of local thermodynamic equilibrium (LTE) with the results of analogous line formation calculations performed with classical, 1D, hydrostatic model atmospheres. The low surface temperatures encountered in the upper photospheric layers of 3D model atmospheres of very metal-poor stars cause spectral lines of neutral metals and molecules to appear stronger in 3D than in 1D calculations. Hence, 3D elemental abundances derived from such lines are significantly lower than estimated by analyses with 1D models. In particular, differential 3D-1D LTE abundances for C, N and O derived from CH, NH and OH lines are found to be in the range -0.5 to - 1 dex. Large negative differential 3D-1D corrections to the Fe abundance are also computed for weak low-excitation Fe i lines. The application of metal-poor 3D models to the spectroscopic analysis of extremely iron-poor halo stars is discussed.

  1. Fractal modeling of fluidic leakage through metal sealing surfaces

    Zhang, Qiang; Chen, Xiaoqian; Huang, Yiyong; Chen, Yong

    2018-04-01

    This paper investigates the fluidic leak rate through metal sealing surfaces by developing fractal models for the contact process and leakage process. An improved model is established to describe the seal-contact interface of two metal rough surface. The contact model divides the deformed regions by classifying the asperities of different characteristic lengths into the elastic, elastic-plastic and plastic regimes. Using the improved contact model, the leakage channel under the contact surface is mathematically modeled based on the fractal theory. The leakage model obtains the leak rate using the fluid transport theory in porous media, considering that the pores-forming percolation channels can be treated as a combination of filled tortuous capillaries. The effects of fractal structure, surface material and gasket size on the contact process and leakage process are analyzed through numerical simulations for sealed ring gaskets.

  2. An Ising model for metal-organic frameworks

    Höft, Nicolas; Horbach, Jürgen; Martín-Mayor, Victor; Seoane, Beatriz

    2017-08-01

    We present a three-dimensional Ising model where lines of equal spins are frozen such that they form an ordered framework structure. The frame spins impose an external field on the rest of the spins (active spins). We demonstrate that this "porous Ising model" can be seen as a minimal model for condensation transitions of gas molecules in metal-organic frameworks. Using Monte Carlo simulation techniques, we compare the phase behavior of a porous Ising model with that of a particle-based model for the condensation of methane (CH4) in the isoreticular metal-organic framework IRMOF-16. For both models, we find a line of first-order phase transitions that end in a critical point. We show that the critical behavior in both cases belongs to the 3D Ising universality class, in contrast to other phase transitions in confinement such as capillary condensation.

  3. Advanced Modelling of Trusses with Punched Metal Plate Fasteners

    Ellegaard, Peter; Nielsen, Jacob

    Most of the finite element programs for design of timber trusses with punched metal fasteners are based on models using beam and fictitious elements. Different models have been used for different types of joints. Common problems for all the models are how to calculate the forces in the nail groups...... and the plates and furthermore, how big 'the deformations in the joints are. By developing an advanced model that includes all parts of the joint, i.e. plate, nail groups and contact it is possible to give a better description of the joint. An advanced model with these properties is presented. The advanced model...

  4. Review of friction modeling in metal forming processes

    Nielsen, C.V.; Bay, N.

    2018-01-01

    Abstract In metal forming processes, friction between tool and workpiece is an important parameter influencing the material flow, surface quality and tool life. Theoretical models of friction in metal forming are based on analysis of the real contact area in tool-workpiece interfaces. Several...... research groups have studied and modeled the asperity flattening of workpiece material against tool surface in dry contact or in contact interfaces with only thin layers of lubrication with the aim to improve understanding of friction in metal forming. This paper aims at giving a review of the most...... conditions, normal pressure, sliding length and speed, temperature changes, friction on the flattened plateaus and deformation of the underlying material. The review illustrates the development in the understanding of asperity flattening and the methods of analysis....

  5. Process Modeling and Validation for Metal Big Area Additive Manufacturing

    Simunovic, Srdjan [ORNL; Nycz, Andrzej [ORNL; Noakes, Mark W. [ORNL; Chin, Charlie [Dassault Systemes; Oancea, Victor [Dassault Systemes

    2017-05-01

    Metal Big Area Additive Manufacturing (mBAAM) is a new additive manufacturing (AM) technology based on the metal arc welding. A continuously fed metal wire is melted by an electric arc that forms between the wire and the substrate, and deposited in the form of a bead of molten metal along the predetermined path. Objects are manufactured one layer at a time starting from the base plate. The final properties of the manufactured object are dependent on its geometry and the metal deposition path, in addition to depending on the basic welding process parameters. Computational modeling can be used to accelerate the development of the mBAAM technology as well as a design and optimization tool for the actual manufacturing process. We have developed a finite element method simulation framework for mBAAM using the new features of software ABAQUS. The computational simulation of material deposition with heat transfer is performed first, followed by the structural analysis based on the temperature history for predicting the final deformation and stress state. In this formulation, we assume that two physics phenomena are coupled in only one direction, i.e. the temperatures are driving the deformation and internal stresses, but their feedback on the temperatures is negligible. The experiment instrumentation (measurement types, sensor types, sensor locations, sensor placements, measurement intervals) and the measurements are presented. The temperatures and distortions from the simulations show good correlation with experimental measurements. Ongoing modeling work is also briefly discussed.

  6. Dynamic modelling of heavy metals - time scales and target loads

    Posch, M.; Vries, de W.

    2009-01-01

    Over the past decade steady-state methods have been developed to assess critical loads of metals avoiding long-term risks in view of food quality and eco-toxicological effects on organisms in soils and surface waters. However, dynamic models are needed to estimate the times involved in attaining a

  7. Two-parametric model of metals hardening during cold working

    Khajkin, B.E.

    1985-01-01

    Mathematical models of cold working metal resistance σ depending on deformation degree have been analyzed. Advantage of two-parametric formula combining simplicity with satisfactory accuracy of experimental data approximation is noted. The formula is convenient when determining value σ, which is average with respect of deformation location, as average geometric value

  8. Management Model Applicable to Metallic Materials Industry

    Adrian Ioana

    2013-02-01

    Full Text Available This paper presents an algorithmic analysis of the marketing mix in metallurgy. It also analyzes the main correlations and their optimizing possibilities through an efficient management. Thus, both the effect and the importance of the marketing mix, for components (the four “P-s” areanalyzed in the materials’ industry, but their correlations as well, with the goal to optimize the specific management. There are briefly presented the main correlations between the 4 marketing mix components (the 4 “P-s” for a product within the materials’ industry, including aspects regarding specific management.Keywords: Management Model, Materials Industry, Marketing Mix, Correlations.

  9. Electrochemical Corrosion Studies for Modeling Metallic Waste Form Release Rates

    Poineau, Frederic; Tamalis, Dimitri

    2016-01-01

    The isotope 99 Tc is an important fission product generated from nuclear power production. Because of its long half-life (t 1/2 = 2.13 ∙ 105 years) and beta-radiotoxicity (β - = 292 keV), it is a major concern in the long-term management of spent nuclear fuel. In the spent nuclear fuel, Tc is present as an alloy with Mo, Ru, Rh, and Pd called the epsilon-phase, the relative amount of which increases with fuel burn-up. In some separation schemes for spent nuclear fuel, Tc would be separated from the spent fuel and disposed of in a durable waste form. Technetium waste forms under consideration include metallic alloys, oxide ceramics and borosilicate glass. In the development of a metallic waste form, after separation from the spent fuel, Tc would be converted to the metal, incorporated into an alloy and the resulting waste form stored in a repository. Metallic alloys under consideration include Tc–Zr alloys, Tc–stainless steel alloys and Tc–Inconel alloys (Inconel is an alloy of Ni, Cr and iron which is resistant to corrosion). To predict the long-term behavior of the metallic Tc waste form, understanding the corrosion properties of Tc metal and Tc alloys in various chemical environments is needed, but efforts to model the behavior of Tc metallic alloys are limited. One parameter that should also be considered in predicting the long-term behavior of the Tc waste form is the ingrowth of stable Ru that occurs from the radioactive decay of 99 Tc ( 99 Tc → 99 Ru + β - ). After a geological period of time, significant amounts of Ru will be present in the Tc and may affect its corrosion properties. Studying the effect of Ru on the corrosion behavior of Tc is also of importance. In this context, we studied the electrochemical behavior of Tc metal, Tc-Ni alloys (to model Tc-Inconel alloy) and Tc-Ru alloys in acidic media. The study of Tc-U alloys has also been performed in order to better understand the nature of Tc in metallic spent fuel. Computational modeling

  10. Electrochemical Corrosion Studies for Modeling Metallic Waste Form Release Rates

    Poineau, Frederic [Univ. of Nevada, Las Vegas, NV (United States); Tamalis, Dimitri [Florida Memorial Univ., Miami Gardens, FL (United States)

    2016-08-01

    The isotope 99Tc is an important fission product generated from nuclear power production. Because of its long half-life (t1/2 = 2.13 ∙ 105 years) and beta-radiotoxicity (β⁻ = 292 keV), it is a major concern in the long-term management of spent nuclear fuel. In the spent nuclear fuel, Tc is present as an alloy with Mo, Ru, Rh, and Pd called the epsilon-phase, the relative amount of which increases with fuel burn-up. In some separation schemes for spent nuclear fuel, Tc would be separated from the spent fuel and disposed of in a durable waste form. Technetium waste forms under consideration include metallic alloys, oxide ceramics and borosilicate glass. In the development of a metallic waste form, after separation from the spent fuel, Tc would be converted to the metal, incorporated into an alloy and the resulting waste form stored in a repository. Metallic alloys under consideration include Tc–Zr alloys, Tc–stainless steel alloys and Tc–Inconel alloys (Inconel is an alloy of Ni, Cr and iron which is resistant to corrosion). To predict the long-term behavior of the metallic Tc waste form, understanding the corrosion properties of Tc metal and Tc alloys in various chemical environments is needed, but efforts to model the behavior of Tc metallic alloys are limited. One parameter that should also be considered in predicting the long-term behavior of the Tc waste form is the ingrowth of stable Ru that occurs from the radioactive decay of 99Tc (99Tc → 99Ru + β⁻). After a geological period of time, significant amounts of Ru will be present in the Tc and may affect its corrosion properties. Studying the effect of Ru on the corrosion behavior of Tc is also of importance. In this context, we studied the electrochemical behavior of Tc metal, Tc-Ni alloys (to model Tc-Inconel alloy) and Tc-Ru alloys in acidic media. The study of Tc-U alloys has also been performed in order to better understand the

  11. Multinuclear solid-state high-resolution and C-13 -{Al-27} double-resonance magic-angle spinning NMR studies on aluminum alkoxides

    Abraham, A.; Prins, R.; Bokhoven, J.A. van; Eck, E.R.H. van; Kentgens, A.P.M.

    2006-01-01

    A combination of Al-27 magic-angle spinning (MAS)/multiple quantum (MQ)-MAS, C-13-H-1 CPMAS, and C-13-{Al-27} transfer of population in double-resonance (TRAPDOR) nuclear magnetic resonance (NMR) were used for the structural elucidation of the aluminum alkoxides aluminum ethoxide, aluminum

  12. Mathematical Modeling of Metal Active Gas (MAG) Arc Welding

    2001-01-01

    In the present paper, a numerical model for MAG (metal active gas) arc welding of thin plate has been developed. In MAG arc welding, the electrode wire is melted and supplied into the molten pool intermittently. Accordingly, it is assumed on the modeling that the thermal energy enters the base-plates through two following mechanisms, i.e., direct heating from arc plasma and “indirect” heating from the deposited metal. In the second part of the paper, MAG arc welding process is numerically analyzed by using the model, and the calculated weld bead dimension and surface profile have been compared with the experimental MAG welds on steel plate. As the result, it is made clear that the model is capable of predicting the bead profile of thin-plate MAG arc welding , including weld bead with undercutting.

  13. The effect of alkylating agents on model supported metal clusters

    Erdem-Senatalar, A.; Blackmond, D.G.; Wender, I. (Pittsburgh Univ., PA (USA). Dept. of Chemical and Petroleum Engineering); Oukaci, R. (CERHYD, Algiers (Algeria))

    1988-01-01

    Interactions between model supported metal clusters and alkylating agents were studied in an effort to understand a novel chemical trapping technique developed for identifying species adsorbed on catalyst surfaces. It was found that these interactions are more complex than had previously been suggested. Studies were completed using deuterium-labeled dimethyl sulfate (DMS), (CH{sub 3}){sub 2}SO{sub 4}, as a trapping agent to interact with the supported metal cluster ethylidyne tricobalt enneacarbonyl. Results showed that oxygenated products formed during the trapping reaction contained {minus}OCD{sub 3} groups from the DMS, indicating that the interaction was not a simple alkylation. 18 refs., 1 fig., 3 tabs.

  14. Three-dimensional models of metal-poor stars

    Collet, R.

    2008-01-01

    I present here the main results of recent realistic, 3D, hydrodynamical simulations of convection at the surface of metal-poor red giant stars. I discuss the application of these convection simulations as time-dependent, 3D, hydrodynamical model atmospheres to spectral line formation calculations and abundance analyses. The impact of 3D models on derived elemental abundances is investigated by means of a differential comparison of the line strengths predicted in 3D under the assumption of loc...

  15. Formability models for warm sheet metal forming analysis

    Jiang, Sen

    Several closed form models for the prediction of strain space sheet metal formability as a function of temperature and strain rate are proposed. The proposed models require only failure strain information from the uniaxial tension test at an elevated temperature setting and failure strain information from the traditionally defined strain space forming limit diagram at room temperature, thereby featuring the advantage of offering a full forming limit description without having to carry out expensive experimental studies for multiple modes of deformation under the elevated temperature. The Power law, Voce, and Johnson-Cook hardening models are considered along with the yield criterions of Hill's 48 and Logan-Hosford yield criteria. Acceptable correlations between the theory and experiment are reported for all the models under a plane strain condition. Among all the proposed models, the model featuring Johnson-Cook hardening model and Logan-Hosford yield behavior (LHJC model) was shown to best correlate with experiment. The sensitivity of the model with respect to various forming parameters is discussed. This work is significant to those aiming to incorporate closed-form formability models directly into numerical simulation programs for the purpose of design and analysis of products manufactured through the warm sheet metal forming process. An improvement based upon Swift's diffuse necking theory, is suggested in order to enhance the reliability of the model for biaxial stretch conditions. Theory relating to this improvement is provided in Appendix B.

  16. A variational void coalescence model for ductile metals

    Siddiq, Amir

    2011-08-17

    We present a variational void coalescence model that includes all the essential ingredients of failure in ductile porous metals. The model is an extension of the variational void growth model by Weinberg et al. (Comput Mech 37:142-152, 2006). The extended model contains all the deformation phases in ductile porous materials, i.e. elastic deformation, plastic deformation including deviatoric and volumetric (void growth) plasticity followed by damage initiation and evolution due to void coalescence. Parametric studies have been performed to assess the model\\'s dependence on the different input parameters. The model is then validated against uniaxial loading experiments for different materials. We finally show the model\\'s ability to predict the damage mechanisms and fracture surface profile of a notched round bar under tension as observed in experiments. © Springer-Verlag 2011.

  17. Computational model of exploding metallic fuses for multimegajoule switching

    Lindemuth, I.R.; Brownell, J.H.; Greene, A.E.; Nickel, G.H.; Oliphant, T.A.; Weiss, D.L.

    1985-01-01

    A new model for determining the time-dependent behavior of exploding metallic fuses is formulated. The model draws on an atomic data base and gives insight into the temporal behavior of the material density and temperature of the fuse as well as the nonlinear electrical circuit interaction. The model includes an embedding insulating tamper and leads to a plausible explanation of fuse ''restrike.'' The model predicts time-scale compression of 500 for inductive store systems powered by explosive driven magnetic flux compression generators. A scenario for achieving multimegajoule foil implosions is predicted

  18. Modelling of the high temperature behaviour of metallic materials

    Mohr, R.

    1999-01-01

    The design of components of metallic high-temperature materials by the finite element method requires the application of phenomenological viscoplastic material models. The route from the choice of a convenient model, the numerical integration of the equations and the parameter identification to the design of components is described. The Chaboche-model is used whose evolution equations are explicitly integrated. The parameters are determined by graphical and numerical methods in order to use the material model for describing the deformation behaviour of a chromium steel and an intermetallic titanium aluminide alloy. (orig.)

  19. Micromechanical modeling of the deformation of HCP metals

    Graff, S. [GKSS-Forschungszentrum Geesthacht GmbH (Germany). Inst. fuer Materialforschung

    2008-12-04

    Nowadays, intense research is conducted to understand the relation between microstructural features and mechanical properties of hexagonal close-packed (hcp) metals. Due to their hexagonal structure, hcp metals exhibit mechanical properties such as strong anisotropy, which is more pronounced than for construction metals with cubic crystal structure, and tension/compression asymmetry. Deformation mechanisms in hcp metals, dislocation motion on specific slip systems and activation of twinning, are not yet completely understood. The purpose of this work is to link the physical mechanisms developing during deformation of magnesium (Mg) on the microscale with the macroscopic yielding properties of texture Mg samples. It will be shown that the mechanical behavior of hcp metals may be understood and reproduced with the help of a visco-plastic model for crystal plasticity and a phenomenological yield criterion with appropriate hardening behavior. The study of single crystal specimens subjected to channel die compression tests reveals the active slip systems and twinning systems of the material considered. The material anisotropy at mesoscale is reproduced by using adequate critical resolved shear stresses (CRSS) for the considered deformation mechanisms. In order to describe the macroscopic behavior, texture is incorporated into polycrystalline Representative Volume Elements (RVEs) and various mechanical properties of extruded bars and rolled plates can be predicted. For RVEs exhibiting the texture of rolled plates the numerical results reveal the plate's anisotropic yielding and hardening behavior on a mesoscale. In order to extend the modeling possibilities to process simulations and to allow for time-saving simulations of structural behavior, a phenomenological yield surface accounting for anisotropy and tension/compression asymmetry has been established and implemented in a finite element code. Its numerous model parameters are calibrated by an optimization

  20. Deterministic Model for Rubber-Metal Contact Including the Interaction Between Asperities

    Deladi, E.L.; de Rooij, M.B.; Schipper, D.J.

    2005-01-01

    Rubber-metal contact involves relatively large deformations and large real contact areas compared to metal-metal contact. Here, a deterministic model is proposed for the contact between rubber and metal surfaces, which takes into account the interaction between neighboring asperities. In this model,

  1. Preparation of epoxy/zirconia hybrid materials via in situ polymerization using zirconium alkoxide coordinated with acid anhydride

    Ochi, Mitsukazu; Nii, Daisuke; Harada, Miyuki

    2011-01-01

    Highlights: → Novel epoxy/zirconia hybrid materials were synthesized via in situ polymerization using zirconium alkoxide coordinated with acid anhydride. → The half-ester compound of acid anhydride desorbed from zirconium played as curing agent of epoxy resin. → The zirconia was uniformly dispersed in the epoxy matrix on the nanometer or sub-nanometer scale by synchronizing the epoxy curing and sol-gel reactions. → The refractive indices of the hybrid materials significantly improved with an increase in the zirconia content. - Abstract: Novel epoxy/zirconia hybrid materials were synthesized using a bisphenol A epoxy resin (diglycidyl ether of bisphenol A; DGEBA), zirconium(IV)-n-propoxide (ZTNP), and hexahydrophthalic anhydride (HHPA) via in situ polymerization. HHPA played two roles in this system: it acted as a modifier to control the hydrolysis and condensation reactions of zirconium alkoxide and also as a curing agent - the half-ester compound of HHPA desorbed from zirconium reacted with the epoxy resin to form the epoxy network. As a result, both the sol-gel reaction and epoxy curing occurred simultaneously in a homogeneous solution, and organic-inorganic hybrid materials were readily obtained. Further, the zirconia produced by the in situ polymerization was uniformly dispersed in the epoxy matrix on the nanometer or sub-nanometer scale; thus, hybrid materials that exhibited excellent optical transparency were obtained. Furthermore, the heat resistance of the hybrid materials could be improved by hybridization with zirconia. And, the refractive indices of the hybrid materials significantly improved with an increase in the zirconia content.

  2. Finite-element solidification modelling of metals and binary alloys

    Mathew, P.M.

    1986-12-01

    In the Canadian Nuclear Fuel Waste Management Program, cast metals and alloys are being evaluated for their ability to support a metallic fuel waste container shell under disposal vault conditions and to determine their performance as an additional barrier to radionuclide release. These materials would be cast to fill residual free space inside the container and allowed to solidify without major voids. To model their solidification characteristics following casting, a finite-element model, FAXMOD-3, was adopted. Input parameters were modified to account for the latent heat of fusion of the metals and alloys considered. This report describes the development of the solidification model and its theoretical verification. To model the solidification of pure metals and alloys that melt at a distinct temperature, the latent heat of fusion was incorporated as a double-ramp function in the specific heat-temperature relationship, within an interval of +- 1 K around the solidification temperature. Comparison of calculated results for lead, tin and lead-tin eutectic melts, unidirectionally cooled with and without superheat, showed good agreement with an alternative technique called the integral profile method. To model the solidification of alloys that melt over a temperature interval, the fraction of solid in the solid-liquid region, as calculated from the Scheil equation, was used to determine the fraction of latent heat to be liberated over a temperature interval within the solid-liquid zone. Comparison of calculated results for unidirectionally cooled aluminum-4 wt.% copper melt, with and without superheat, showed good agreement with alternative finite-difference techniques

  3. Ab initio modelling of transition metals in diamond

    Watkins, M; Mainwood, A

    2003-01-01

    Transition metals (TM) from the first transition series are commonly used as solvent catalysts in the synthesis of diamond by high pressure, high temperature processes. Ab initio calculations on these metals, in finite clusters of tetrahedrally coordinated carbon, enable us to investigate trends in their stability and properties. By carrying out systematic studies of interstitial, substitutional and semi-vacancy TM defects, we show that the electronic structure of the TMs is complicated by the presence of 'dangling bonds' when the TM disrupts the crystal lattice: interstitial defects conform to the Ludwig-Woodbury (LW) model, whilst substitutional and semi-vacancy defects move from approximating the LW model early in the transition series to approaching the vacancy model for the heavier metals. Multi-configurational self-consistent field methods allow genuine many-electron states to be modelled; for neutral interstitial, and all substitutional TMs, the crystal fields are found to exceed the exchange energies in strength. Consequently, low spin states are found for these defects. We find substitutional defects to be the most stable, but that semi-vacancy TMs are very similar in energy to the substitutional defects late in the transition series; interstitial defects are only metastable in diamond. Given appropriate charge compensators neutral and positively charged interstitial TM defects were stable, while negatively charged species appeared to be strongly disfavoured

  4. Molecular Models for DSMC Simulations of Metal Vapor Deposition

    Venkattraman, A; Alexeenko, Alina A

    2010-01-01

    The direct simulation Monte Carlo (DSMC) method is applied here to model the electron‐beam (e‐beam) physical vapor deposition of copper thin films. A suitable molecular model for copper‐copper interactions have been determined based on comparisons with experiments for a 2D slit source. The model for atomic copper vapor is then used in axi‐symmetric DSMC simulations for analysis of a typical e‐beam metal deposition system with a cup crucible. The dimensional and non‐dimensional mass fluxes obt...

  5. New deformation model of grain boundary strengthening in polycrystalline metals

    Trefilov, V.I.; Moiseev, V.F.; Pechkovskij, Eh.P.

    1988-01-01

    A new model explaining grain boundary strengthening in polycrystalline metals and alloys by strain hardening due to localization of plastic deformation in narrow bands near grain boundaries is suggested. Occurrence of localized deformation is caused by different flow stresses in grains of different orientation. A new model takes into account the active role of stress concentrator, independence of the strengthening coefficient on deformation, influence of segregations. Successful use of the model suggested for explanation of rhenium effect in molybdenum and tungsten is alloys pointed out

  6. Strain Rate Dependant Material Model for Orthotropic Metals

    Vignjevic, Rade

    2016-01-01

    In manufacturing processes anisotropic metals are often exposed to the loading with high strain rates in the range from 10"2 s"-"1 to 10"6 s"-"1 (e.g. stamping, cold spraying and explosive forming). These types of loading often involve generation and propagation of shock waves within the material. The material behaviour under such a complex loading needs to be accurately modelled, in order to optimise the manufacturing process and achieve appropriate properties of the manufactured component. The presented research is related to development and validation of a thermodynamically consistent physically based constitutive model for metals under high rate loading. The model is capable of modelling damage, failure and formation and propagation of shock waves in anisotropic metals. The model has two main parts: the strength part which defines the material response to shear deformation and an equation of state (EOS) which defines the material response to isotropic volumetric deformation [1]. The constitutive model was implemented into the transient nonlinear finite element code DYNA3D [2] and our in house SPH code. Limited model validation was performed by simulating a number of high velocity material characterisation and validation impact tests. The new damage model was developed in the framework of configurational continuum mechanics and irreversible thermodynamics with internal state variables. The use of the multiplicative decomposition of deformation gradient makes the model applicable to arbitrary plastic and damage deformations. To account for the physical mechanisms of failure, the concept of thermally activated damage initially proposed by Tuller and Bucher [3], Klepaczko [4] was adopted as the basis for the new damage evolution model. This makes the proposed damage/failure model compatible with the Mechanical Threshold Strength (MTS) model Follansbee and Kocks [5], 1988; Chen and Gray [6] which was used to control evolution of flow stress during plastic

  7. Modelling of the elastic behaviour of metallic powders

    Riera, M.D.; Prado, J.M.

    1998-01-01

    In this work the elastic behaviour of metal powders compacted to different densities is studied. The authors apply a model based on the experimental observation that the elastic volumetric strain and the hydrostatic component of the applied stress are exponentially related. While a complete analysis should include both the volumetric and deviatoric components of the elastic strain, we only present here the first one. (Author) 9 refs

  8. Methanol Oxidation on Model Elemental and Bimetallic Transition Metal Surfaces

    Tritsaris, G. A.; Rossmeisl, J.

    2012-01-01

    Direct methanol fuel cells are a key enabling technology for clean energy conversion. Using density functional theory calculations, we study the methanol oxidation reaction on model electrodes. We discuss trends in reactivity for a set of monometallic and bimetallic transition metal surfaces, flat...... sites on the surface and to screen for novel bimetallic surfaces of enhanced activity. We suggest platinum copper surfaces as promising anode catalysts for direct methanol fuel cells....

  9. SDSS-IV MaNGA: modelling the metallicity gradients of gas and stars - radially dependent metal outflow versus IMF

    Lian, Jianhui; Thomas, Daniel; Maraston, Claudia; Goddard, Daniel; Parikh, Taniya; Fernández-Trincado, J. G.; Roman-Lopes, Alexandre; Rong, Yu; Tang, Baitian; Yan, Renbin

    2018-05-01

    In our previous work, we found that only two scenarios are capable of reproducing the observed integrated mass-metallicity relations for the gas and stellar components of local star-forming galaxies simultaneously. One scenario invokes a time-dependent metal outflow loading factor with stronger outflows at early times. The other scenario uses a time-dependent initial mass function (IMF) slope with a steeper IMF at early times. In this work, we extend our study to investigate the radial profile of gas and stellar metallicity in local star-forming galaxies using spatially resolved spectroscopic data from the SDSS-IV MaNGA survey. We find that most galaxies show negative gradients in both gas and stellar metallicity with steeper gradients in stellar metallicity. The stellar metallicity gradients tend to be mass dependent with steeper gradients in more massive galaxies while no clear mass dependence is found for the gas metallicity gradient. Then we compare the observations with the predictions from a chemical evolution model of the radial profiles of gas and stellar metallicities. We confirm that the two scenarios proposed in our previous work are also required to explain the metallicity gradients. Based on these two scenarios, we successfully reproduce the radial profiles of gas metallicity, stellar metallicity, stellar mass surface density, and star formation rate surface density simultaneously. The origin of the negative gradient in stellar metallicity turns out to be driven by either radially dependent metal outflow or IMF slope. In contrast, the radial dependence of the gas metallicity is less constrained because of the degeneracy in model parameters.

  10. Metal Mixture Modeling Evaluation project: 2. Comparison of four modeling approaches

    Farley, Kevin J.; Meyer, Joe; Balistrieri, Laurie S.; DeSchamphelaere, Karl; Iwasaki, Yuichi; Janssen, Colin; Kamo, Masashi; Lofts, Steve; Mebane, Christopher A.; Naito, Wataru; Ryan, Adam C.; Santore, Robert C.; Tipping, Edward

    2015-01-01

    As part of the Metal Mixture Modeling Evaluation (MMME) project, models were developed by the National Institute of Advanced Industrial Science and Technology (Japan), the U.S. Geological Survey (USA), HDR⎪HydroQual, Inc. (USA), and the Centre for Ecology and Hydrology (UK) to address the effects of metal mixtures on biological responses of aquatic organisms. A comparison of the 4 models, as they were presented at the MMME Workshop in Brussels, Belgium (May 2012), is provided herein. Overall, the models were found to be similar in structure (free ion activities computed by WHAM; specific or non-specific binding of metals/cations in or on the organism; specification of metal potency factors and/or toxicity response functions to relate metal accumulation to biological response). Major differences in modeling approaches are attributed to various modeling assumptions (e.g., single versus multiple types of binding site on the organism) and specific calibration strategies that affected the selection of model parameters. The models provided a reasonable description of additive (or nearly additive) toxicity for a number of individual toxicity test results. Less-than-additive toxicity was more difficult to describe with the available models. Because of limitations in the available datasets and the strong inter-relationships among the model parameters (log KM values, potency factors, toxicity response parameters), further evaluation of specific model assumptions and calibration strategies is needed.

  11. Mathematical modeling of the nickel/metal hydride battery system

    Paxton, Blaine Kermit [Univ. of California, Berkeley, CA (United States). Dept. of Chemical Engineering

    1995-09-01

    A group of compounds referred to as metal hydrides, when used as electrode materials, is a less toxic alternative to the cadmium hydroxide electrode found in nickel/cadmium secondary battery systems. For this and other reasons, the nickel/metal hydride battery system is becoming a popular rechargeable battery for electric vehicle and consumer electronics applications. A model of this battery system is presented. Specifically the metal hydride material, LaNi{sub 5}H{sub 6}, is chosen for investigation due to the wealth of information available in the literature on this compound. The model results are compared to experiments found in the literature. Fundamental analyses as well as engineering optimizations are performed from the results of the battery model. In order to examine diffusion limitations in the nickel oxide electrode, a ``pseudo 2-D model`` is developed. This model allows for the theoretical examination of the effects of a diffusion coefficient that is a function of the state of charge of the active material. It is found using present data from the literature that diffusion in the solid phase is usually not an important limitation in the nickel oxide electrode. This finding is contrary to the conclusions reached by other authors. Although diffusion in the nickel oxide active material is treated rigorously with the pseudo 2-D model, a general methodology is presented for determining the best constant diffusion coefficient to use in a standard one-dimensional battery model. The diffusion coefficients determined by this method are shown to be able to partially capture the behavior that results from a diffusion coefficient that varies with the state of charge of the active material.

  12. A new model of dispersion for metals leading to a more accurate modeling of plasmonic structures using the FDTD method

    Vial, A.; Dridi, M.; Cunff, L. le [Universite de Technologie de Troyes, Institut Charles Delaunay, CNRS UMR 6279, Laboratoire de Nanotechnologie et d' Instrumentation Optique, 12, rue Marie Curie, BP-2060, Troyes Cedex (France); Laroche, T. [Universite de Franche-Comte, Institut FEMTO-ST, CNRS UMR 6174, Departement de Physique et de Metrologie des Oscillateurs, Besancon Cedex (France)

    2011-06-15

    We present FDTD simulations results obtained using the Drude critical points model. This model enables spectroscopic studies of metallic structures over wider wavelength ranges than usually used, and it facilitates the study of structures made of several metals. (orig.)

  13. Predictive modeling of reactive wetting and metal joining.

    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.

  14. Atomistic approach for modeling metal-semiconductor interfaces

    Stradi, Daniele; Martinez, Umberto; Blom, Anders

    2016-01-01

    realistic metal-semiconductor interfaces and allows for a direct comparison between theory and experiments via the I–V curve. In particular, it will be demonstrated how doping — and bias — modifies the Schottky barrier, and how finite size models (the slab approach) are unable to describe these interfaces......We present a general framework for simulating interfaces using an atomistic approach based on density functional theory and non-equilibrium Green's functions. The method includes all the relevant ingredients, such as doping and an accurate value of the semiconductor band gap, required to model...

  15. Vacuum spark breakdown model based on exploding metal wire phenomena

    Haaland, J.

    1984-06-01

    Spark source mass spectra (SSMS) indicates that ions are extracted from an expanding and decaying plasma. The intensity distribution shows no dependance on vaporization properties of individual elements which indicates explosive vapour formation. This seems further to be a requirement for bridging a vacuum gap. A model including plasma ejection from a superheated anode spot by a process similar to that of an exploding metal wire is proposed. The appearance of hot plasma points in low inductance vacuum sparks can then be explained as exploding micro particles ejected from a final central anode spot. The phenomenological model is compared with available experimental results from literature, but no extensive quantification is attempted

  16. Metal-fuel modeling for inherently safe reactor designs

    Miles, K.J. Jr.

    1987-01-01

    Current development of breeder reactor systems has led to the renewed interest in metal fuels. These fuels have properties that enhance the inherent safety of the system, such as high thermal conductivity, compatibility with liquid sodium, and low fuel/cladding mechanical interaction. While metal-fuel irradiation behavior is well understood, there are some areas where more information is needed to fully understand the various safety-related phenomena, such as fuel/cladding chemical interaction, eutectic melting and penetration, and axial relocation of molten fuel prior to cladding breach. Because many of these phenomena can cause changes in the reactivity state of the system, their effects on whole-core normal, anticipated, and hypothetical accident scenarios need to be studied. The metal-fuel behavior model DEFORM-5 is being developed to provide the necessary phenomenological basis for these studies. The first stage in the DEFORM-5 development has been completed. Presently, DEFORM-5 calculates the cladding strain, life fraction, and eutectic penetration thinning for Types D9, HT9, or 316 steels. This first stage of DEFORM-5 has been used to analyze the TREAT M2, M3, and M4 transients with irradiated Experimental Breeder Reactor-II driver fuel. The paper shows the DEFORM-5 and experimental results for failure times for the test pins. The results provide confidence and validation of the DEFORM-5 modeling of the cladding behavior

  17. Structural models for amorphous transition metal binary alloys

    Ching, W.Y.; Lin, C.C.

    1976-01-01

    A dense random packing of 445 hard spheres with two different diameters in a concentration ratio of 3 : 1 was hand-built to simulate the structure of amorphous transition metal-metalloid alloys. By introducing appropriate pair potentials of the Lennard-Jones type, the structure is dynamically relaxed by minimizing the total energy. The radial distribution functions (RDF) for amorphous Fe 0 . 75 P 0 . 25 , Ni 0 . 75 P 0 . 25 , Co 0 . 75 P 0 . 25 are obtained and compared with the experimental data. The calculated RDF's are resolved into their partial components. The results indicate that such dynamically constructed models are capable of accounting for some subtle features in the RDF of amorphous transition metal-metalloid alloys

  18. Modeling of heavy metal salt solubility using the Extended UNIQUAC model

    Iliuta, Maria Cornelia; Thomsen, Kaj; Rasmussen, Peter

    2002-01-01

    Solid-liquid equilibria in complex aqueous systems involving a heavy metal cation (Mn2+, Fe2+, Co2+, Ni2+, Cu2+, or Zn2+) and one or more ions for which Extended UNIQUAC parameters have been published previously are modeled using the Extended UNIQUAC model. Model parameters are determined...

  19. Numerical modelling of cold compaction of metal powder

    Redanz, Pia

    1998-01-01

    A finite element programme has been developed for the analysis of porosity and stress distributions in a powder compact, based on rate-independent finite strain plasticity theory. The strain hardening versions of the Gurson model (J. Engng. Mater. Technol., 1977, 99, 2-15), the more recent FKM...... friction is not realistic at high normal pressures. The finite element programme has been used to study the effects of friction, compaction method, and material parameters. Analyses for powder compacts of various geometries are presented to illustrate the method. (C) 1998 Elsevier Science Ltd. All rights...... model (J. Mech. Phys. Solids, 1992, 40(5), 1139-1162), developed by Fleck, Kuhr. and McMeeking, and a combination of the two models are used. The friction between the mould wall and the metal powder is modelled by a combination of Coulomb friction and a constant friction shear stress, since Coulomb...

  20. Rejuvenation of residual oil hydrotreating catalysts by leaching of foulant metals. Modelling of the metal leaching process

    Marafi, M.; Kam, E.K.T.; Stanislaus, A.; Absi-Halabi, M. [Petroleum Technology Department, Petroleum, Petrochemicals and Materials Division, Kuwait Institute for Scientific Research, Safat (Kuwait)

    1996-11-19

    Increasing emphasis has been paid in recent years on the development of processes for the rejuvenation of spent residual oil hydroprocessing catalysts, which are deactivated by deposition of metals (e.g. vanadium) and coke. As part of a research program on this subject, we have investigated selective removal of the major metal foulant from the spent catalyst by chemical leaching. In the present paper, we report the development of a model for foulant metals leaching from the spent catalyst. The leaching process is considered to involve two consecutive operations: (1) removal of metal foulants along the main mass transfer channels connected to the narrow pores until the pore structure begins to develop and (2) removal of metal foulants from the pore structure. Both kinetic and mass transfer aspects were considered in the model development, and a good agreement was noticed between experimental and simulated results

  1. Molecular modeling in the development of metal radiopharmaceuticals

    Green, M.A.

    1993-10-01

    We began this project with a compilation of a structural library to serve as a data base containing descriptions of the molecular features of metal-labeled radiopharmaceuticals known to efficiently cross the blood-brain barrier. Such a data base is needed in order to identify structural features (size, shape, molecular surface areas and volumes) that are critical in allowing blood-brain barrier penetration. Nine metal complexes have been added to this structural library. We have completed a detailed comparison of four molecular mechanics computer programs QUANTA, SYBYL, BOYD, and MM2DREW to assess their applicability to modeling the structures of low molecular weight metal complexes. We tested the ability of each program to reproduce the crystallographic structures of 38 complexes between nickel(II) and saturated N-donor ligands. The programs were evaluated in terns of their ability to reproduce structural features such as bond lengths, bond angles, and torsion angles. Recently, we investigated the synthesis and characterization of lipophilic cationic gallium complexes with hexadentate bis(salicylaldimine) ligands. This work identified the first gallium-68 radiopharrnaceuticals that can be injected intravenously and that subsequently exhibit significant myocardial uptake followed by prolonged myocardial retention of 68 Ga radioactivity. Tracers of this type remain under investigation as agents for evaluation of myocardial perfusion with positron emission tomography

  2. Hydrolytic activity of μ-alkoxide/acetato-bridged binuclear Cu(II ...

    philic attack of the metal-bound hydroxide on the carboxyl of PNPP in the ... oping artificial enzymes with high efficiency under near neutral conditions is a big .... CH–OH); IR(KBr, film)νmax: 3394, 3055, 2896, 1633,. 1579, 1496, 1459, 1277, ...

  3. Multiscale model of metal alloy oxidation at grain boundaries

    Sushko, Maria L.; Alexandrov, Vitaly; Schreiber, Daniel K.; Rosso, Kevin M.; Bruemmer, Stephen M.

    2015-01-01

    High temperature intergranular oxidation and corrosion of metal alloys is one of the primary causes of materials degradation in nuclear systems. In order to gain insights into grain boundary oxidation processes, a mesoscale metal alloy oxidation model is established by combining quantum Density Functional Theory (DFT) and mesoscopic Poisson-Nernst-Planck/classical DFT with predictions focused on Ni alloyed with either Cr or Al. Analysis of species and fluxes at steady-state conditions indicates that the oxidation process involves vacancy-mediated transport of Ni and the minor alloying element to the oxidation front and the formation of stable metal oxides. The simulations further demonstrate that the mechanism of oxidation for Ni-5Cr and Ni-4Al is qualitatively different. Intergranular oxidation of Ni-5Cr involves the selective oxidation of the minor element and not matrix Ni, due to slower diffusion of Ni relative to Cr in the alloy and due to the significantly smaller energy gain upon the formation of nickel oxide compared to that of Cr 2 O 3 . This essentially one-component oxidation process results in continuous oxide formation and a monotonic Cr vacancy distribution ahead of the oxidation front, peaking at alloy/oxide interface. In contrast, Ni and Al are both oxidized in Ni-4Al forming a mixed spinel NiAl 2 O 4 . Different diffusivities of Ni and Al give rise to a complex elemental distribution in the vicinity of the oxidation front. Slower diffusing Ni accumulates in the oxide and metal within 3 nm of the interface, while Al penetrates deeper into the oxide phase. Ni and Al are both depleted from the region 3–10 nm ahead of the oxidation front creating voids. The oxide microstructure is also different. Cr 2 O 3 has a plate-like structure with 1.2–1.7 nm wide pores running along the grain boundary, while NiAl 2 O 4 has 1.5 nm wide pores in the direction parallel to the grain boundary and 0.6 nm pores in the perpendicular direction providing an additional

  4. Process model for carbothermic production of silicon metal

    Andresen, B.

    1995-09-12

    This thesis discusses an advanced dynamical two-dimensional cylinder symmetric model for the high temperature part of the carbothermic silicon metal process, and its computer encoding. The situation close to that which is believed to exist around one of three electrodes in full-scale industrial furnaces is modelled. This area comprises a gas filled cavity surrounding the lower tip of the electrode, the metal pool underneath and the lower parts of the materials above. The most important phenomena included are: Heterogeneous chemical reactions taking place in the high-temperature zone (above 1860 {sup o}C), Evaporation and condensation of silicon, Transport of materials by dripping, Turbulent or laminar fluid flow, DC electric arcs, Heat transport by convection, conduction and radiation. The results from the calculations, such as production rates, gas- and temperature distributions, furnace- and particle geometries, fluid flow fields etc, are presented graphically. In its present state the model is a prototype. The process is very complex, and the calculations are time consuming. The governing equations are coded into a Fortran 77 computer code applying the commercial 3D code FLUENT as a basis. 64 refs., 110 figs., 11 tabs.

  5. A model for temperature dependent resistivity of metallic superlattices

    J. I. Uba

    2015-11-01

    Full Text Available The temperature dependent resistivity of metallic superlattices, to first order approximation, is assumed to have same form as bulk metal, ρ(T = ρo + aT, which permits describing these structures as linear atomic chain. The assumption is, substantiated with the derivation of the above expression from the standard magnetoresistance equation, in which the second term, a Bragg scattering factor, is a correction to the usual model involving magnon and phonon scatterings. Fitting the model to Fe/Cr data from literature shows that Bragg scattering is dominant at T < 50 K and magnon and phonon coefficients are independent of experiment conditions, with typical values of 4.7 × 10−4 μΩcmK−2 and −8 ± 0.7 × 10−7μΩcmK−3. From the linear atomic chain model, the dielectric constant ε q , ω = 8 . 33 × 10 − 2 at Debye frequency for all materials and acoustic speed and Thomas – Fermi screening length are pressure dependent with typical values of 1.53 × 104 m/s and 1.80 × 109 m at 0.5 GPa pressure for an Fe/Cr structure.

  6. Modeling of hydrogen isotopes separation in a metal hydride bed

    Charton, S.; Corriou, J.P.; Schweich, D.

    1999-01-01

    A predictive model for hydrogen isotopes separation in a non-isothermal bed of unsupported palladium hydride particles is derived. It accounts for the non-linear adsorption-dissociation equilibrium, hydrodynamic dispersion, pressure drop, mass transfer kinetics, heat of sorption and heat losses at the bed wall. Using parameters from the literature or estimated with classical correlations, the model gives simulated curves in agreement with previously published experiments without any parameter fit. The non-isothermal behavior is shown to be responsible for drastic changes of the mass transfer rate which is controlled by diffusion in the solid-phase lattice. For a feed at 300 K and atmospheric pressure, the endothermic hydride-to-deuteride exchange is kinetically controlled, whereas the reverse exothermic exchange is nearly at equilibrium. Finally, a simple and efficient thermodynamic model for the dissociative equilibrium between a metal and a diatomic gas is proposed. (Copyright (c) 1999 Elsevier Science B.V., Amsterdam. All rights reserved.)

  7. A model for ionic polymer metal composites as sensors

    Bonomo, C.; Fortuna, L.; Giannone, P.; Graziani, S.; Strazzeri, S.

    2006-06-01

    This paper introduces a comprehensive model of sensors based on ionic polymer metal composites (IPMCs) working in air. Significant quantities ruling the sensing properties of IPMC-based sensors are taken into account and the dynamics of the sensors are modelled. A large amount of experimental evidence is given for the excellent agreement between estimations obtained using the proposed model and the observed signals. Furthermore, the effect of sensor scaling is investigated, giving interesting support to the activities involved in the design of sensing devices based on these novel materials. We observed that the need for a wet environment is not a key issue for IPMC-based sensors to work well. This fact allows us to put IPMC-based sensors in a totally different light to the corresponding actuators, showing that sensors do not suffer from the same drawbacks.

  8. Magnetotransport in a Model of a Disordered Strange Metal

    Patel, Aavishkar A.; McGreevy, John; Arovas, Daniel P.; Sachdev, Subir

    2018-04-01

    Despite much theoretical effort, there is no complete theory of the "strange" metal state of the high temperature superconductors, and its linear-in-temperature T resistivity. Recent experiments showing an unexpected linear-in-field B magnetoresistivity have deepened the puzzle. We propose a simple model of itinerant electrons, interacting via random couplings, with electrons localized on a lattice of "quantum dots" or "islands." This model is solvable in a particular large-N limit and can reproduce observed behavior. The key feature of our model is that the electrons in each quantum dot are described by a Sachdev-Ye-Kitaev model describing electrons without quasiparticle excitations. For a particular choice of the interaction between the itinerant and localized electrons, this model realizes a controlled description of a diffusive marginal-Fermi liquid (MFL) without momentum conservation, which has a linear-in-T resistivity and a T ln T specific heat as T →0 . By tuning the strength of this interaction relative to the bandwidth of the itinerant electrons, we can additionally obtain a finite-T crossover to a fully incoherent regime that also has a linear-in-T resistivity. We describe the magnetotransport properties of this model and show that the MFL regime has conductivities that scale as a function of B /T ; however, the magnetoresistance saturates at large B . We then consider a macroscopically disordered sample with domains of such MFLs with varying densities of electrons and islands. Using an effective-medium approximation, we obtain a macroscopic electrical resistance that scales linearly in the magnetic field B applied perpendicular to the plane of the sample, at large B . The resistance also scales linearly in T at small B , and as T f (B /T ) at intermediate B . We consider implications for recent experiments reporting linear transverse magnetoresistance in the strange metal phases of the pnictides and cuprates.

  9. Modeling the Mechanical Behavior of Aluminum Laminated Metal Composites During High Temperature Deformation

    Grishber, R

    1997-01-01

    A constitutive model for deformation of a novel laminated metal composite (LMC) which is comprised of 21 alternating layers of Al 5182 alloy and Al 6090/SiC/25p metal matrix composite (MMC) has been proposed...

  10. A quasi-stationary numerical model of atomized metal droplets, I: Model formulation

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

    1999-01-01

    A mathematical model for accelerating powder particles by a gas and for their thermal behavior during flight has been developed. Usually, dealing with the solidification of metal droplets, the interaction between an array of droplets and the surrounding gas is not integrated into the modeling...

  11. A new electron gas model for lattice vibrations in metals I : development of the model

    Ramamurthy, V.; Neelkandan, K.

    1978-01-01

    The theoretical study of the lattice dynamics of metals is generally based on either the phenomenological force constant method or the pseudopotential method. However, it has been found that all the existing phenomenological models are inconsistent. Hence a new model based on the deformation potential approximation has been developed. By comparing this model with the existing models, its salient features and limitations are discussed. (author)

  12. A nonlinear model for ionic polymer metal composites as actuators

    Bonomo, C.; Fortuna, L.; Giannone, P.; Graziani, S.; Strazzeri, S.

    2007-02-01

    This paper introduces a comprehensive nonlinear dynamic model of motion actuators based on ionic polymer metal composites (IPMCs) working in air. Significant quantities ruling the acting properties of IPMC-based actuators are taken into account. The model is organized as follows. As a first step, the dependence of the IPMC absorbed current on the voltage applied across its thickness is taken into account; a nonlinear circuit model is proposed to describe this relationship. In a second step the transduction of the absorbed current into the IPMC mechanical reaction is modelled. The model resulting from the cascade of both the electrical and the electromechanical stages represents a novel contribution in the field of IPMCs, capable of describing the electromechanical behaviour of these materials and predicting relevant quantities in a large range of applied signals. The effect of actuator scaling is also investigated, giving interesting support to the activities involved in the design of actuating devices based on these novel materials. Evidence of the excellent agreement between the estimations obtained by using the proposed model and experimental signals is given.

  13. Cellular automaton model for hydrogen transport dynamics through metallic surface

    Shimura, K.; Yamaguchi, K.; Terai, T.; Yamawaki, M.

    2002-01-01

    Hydrogen re-emission and re-combination at the surface of first wall materials are a crucial issue for the understanding of the fuel recycling and for the tritium inventory in plasma facing materials. It is know to be difficult to model the transient behaviour of those processes due to their complex time-transient nature. However, cellular automata (CA) are powerful tools to model such complex systems because of their nature of discreteness in both dependent and independent variables. Then the system can be represented by the fully local interactions between cells. For that reason, complex physical and chemical systems can be described by fairly simple manner. In this study, the kinetics of desorption of adsorbed hydrogen from an ideal metallic surface is modelled in CA. Thermal desorption is simulated with this model and the comparison with the theory of rate processes is performed to identify the validity of this model. The overall results show that this model is reasonable to express the desorption kinetics

  14. Effect of Ligand Field Tuning on the SMM Behavior for Three Related Alkoxide-Bridged Dysprosium Dimers.

    Peng, Yan; Mereacre, Valeriu; Baniodeh, Amer; Lan, Yanhua; Schlageter, Martin; Kostakis, George E; Powell, Annie K

    2016-01-04

    The synthesis and characterization of three Dy2 compounds, [Dy2(HL1)2(NO3)4] (1), [Dy2(L2)2(NO3)4] (2), and [Dy2(HL3)2(NO3)4] (3), formed using related tripodal ligands with a central tertiary amine bearing picolyl and alkoxy arms, 2-[(2-hydroxy-ethyl)-pyridin-2-ylmethylamino]-ethanol (H2L1), 2-(bis-pyridin-2-ylmethylamino)-ethanol (HL2), and 2-(bis-pyridin-2-ylmethylamino)-propane-1,3-diol (H2L3), are reported. The compounds are rare examples of alkoxide-bridged {Dy2} complexes and display capped square antiprism coordination geometry around each Dy(III) ion. Changes in the ligand field environment around the Dy(III) ions brought about through variations in the ligand donors can be gauged from the magnetic properties, with compounds 1 and 2 showing antiparallel coupling between the Dy(III) ions and 3 showing parallel coupling. Furthermore, slow relaxation of the magnetization typical of SMM behavior could be observed for compounds 2 and 3, suggesting that small variations in the ligand field can have a significant influence on the slow relaxation processes responsible for SMM behavior of Dy(III)-based systems.

  15. Fluorescent Hydrogel Generated Conveniently from a Perylene Tetracarboxylate Derivative of Titanium(IV) Alkoxide.

    Zou, Dan-Hong; Wang, Peng; Luo, Wen; Hou, Jin-Le; Zhu, Qin-Yu; Dai, Jie

    2018-02-05

    Organic gelators and metal-coordination frameworks based on perylene derivatives as functional materials have attracted great attention because of their intense fluorescence emission as well as unique electronic and photonic properties. We report here the structures and properties of a luminescent titanium(IV) coordination compound of a perylene tetracarboxylate (PTC) derivative, [Ti 2 (O i Pr) 6 (L 1 )(phen) 2 ] (1), along with its two naphthalene analogues, [Ti 2 (O i Pr) 6 (L 2 )(phen) 2 ] (2) and [Ti 2 (O i Pr) 6 (L 2 )(bpy) 2 ] (3), where L 1 = 3,9-dicarboxylate-(4,10-diisopropanolcarboxylate)perylene, phen = 1,10-phenanthroline, L 2 = 1,5-dicarboxylate-(2,6-diisopropanolcarboxylate)naphthalene, and bpy = 2,2'-bipyridine. Compound 1 is a rare early-transition-metal PTC coordination compound that can be simply prepared in one pot as crystals by a low-heat synthesis. Unlike those of paramagnetic late-transition-metal PTC compounds, compound 1 showed intense fluorescence emission. More remarkably, the crystals of 1 can be turned immediately to a fluorescent hydrogel just through a simple procedure, putting the crystals in water and then treating with ultrasound. No acid catalyst or pH adjustment is needed. Hydrolysis of the titanium isopropanol group in water and π-π interaction of the perylene and phen play important roles in the gelation process. The film prepared from the gel can be used as a visual fluorescence sensor for aromatic amines and phenols, which are hazards for the human and environment.

  16. Exploration of the catalytic use of alkali metal bases

    Bao, Wei

    2017-01-01

    This PhD thesis project was concerned with the use of alkali metal amide Brønsted bases and alkali metal alkoxide Lewis bases in (asymmetric) catalysis. The first chapter deals with formal allylic C(sp3)–H bond activation of aromatic and functionalized alkenes for subsequent C–C and C–H bond formations. The second chapter is focused on C(sp3)–Si bond activation of fluorinated pro-nucleophiles in view of C–C bond formations. In the first chapter, a screening of various metal amides...

  17. Fractal Model for Acoustic Absorbing of Porous Fibrous Metal Materials

    Weihua Chen

    2016-01-01

    Full Text Available To investigate the changing rules between sound absorbing performance and geometrical parameters of porous fibrous metal materials (PFMMs, this paper presents a fractal acoustic model by incorporating the static flow resistivity based on Biot-Allard model. Static flow resistivity is essential for an accurate assessment of the acoustic performance of the PFMM. However, it is quite difficult to evaluate the static flow resistivity from the microstructure of the PFMM because of a large number of disordered pores. In order to overcome this difficulty, we firstly established a static flow resistivity formula for the PFMM based on fractal theory. Secondly, a fractal acoustic model was derived on the basis of the static flow resistivity formula. The sound absorption coefficients calculated by the presented acoustic model were validated by the values of Biot-Allard model and experimental data. Finally, the variation of the surface acoustic impedance, the complex wave number, and the sound absorption coefficient with the fractal dimensions were discussed. The research results can reveal the relationship between sound absorption and geometrical parameters and provide a basis for improving the sound absorption capability of the PFMMs.

  18. Multi-scale modeling of ductile failure in metallic alloys

    Pardoen, Th.; Scheyvaerts, F.; Simar, A.; Tekoglu, C.; Onck, P.R.

    2010-01-01

    Micro-mechanical models for ductile failure have been developed in the seventies and eighties essentially to address cracking in structural applications and complement the fracture mechanics approach. Later, this approach has become attractive for physical metallurgists interested by the prediction of failure during forming operations and as a guide for the design of more ductile and/or high-toughness microstructures. Nowadays, a realistic treatment of damage evolution in complex metallic microstructures is becoming feasible when sufficiently sophisticated constitutive laws are used within the context of a multilevel modelling strategy. The current understanding and the state of the art models for the nucleation, growth and coalescence of voids are reviewed with a focus on the underlying physics. Considerations are made about the introduction of the different length scales associated with the microstructure and damage process. Two applications of the methodology are then described to illustrate the potential of the current models. The first application concerns the competition between intergranular and transgranular ductile fracture in aluminum alloys involving soft precipitate free zones along the grain boundaries. The second application concerns the modeling of ductile failure in friction stir welded joints, a problem which also involves soft and hard zones, albeit at a larger scale. (authors)

  19. Multiscale modeling of ductile failure in metallic alloys

    Pardoen, Thomas; Scheyvaerts, Florence; Simar, Aude; Tekoğlu, Cihan; Onck, Patrick R.

    2010-04-01

    Micromechanical models for ductile failure have been developed in the 1970s and 1980s essentially to address cracking in structural applications and complement the fracture mechanics approach. Later, this approach has become attractive for physical metallurgists interested by the prediction of failure during forming operations and as a guide for the design of more ductile and/or high-toughness microstructures. Nowadays, a realistic treatment of damage evolution in complex metallic microstructures is becoming feasible when sufficiently sophisticated constitutive laws are used within the context of a multilevel modelling strategy. The current understanding and the state of the art models for the nucleation, growth and coalescence of voids are reviewed with a focus on the underlying physics. Considerations are made about the introduction of the different length scales associated with the microstructure and damage process. Two applications of the methodology are then described to illustrate the potential of the current models. The first application concerns the competition between intergranular and transgranular ductile fracture in aluminum alloys involving soft precipitate free zones along the grain boundaries. The second application concerns the modeling of ductile failure in friction stir welded joints, a problem which also involves soft and hard zones, albeit at a larger scale.

  20. Towards Industrial Application of Damage Models for Sheet Metal Forming

    Doig, M.; Roll, K.

    2011-05-01

    Due to global warming and financial situation the demand to reduce the CO2-emission and the production costs leads to the permanent development of new materials. In the automotive industry the occupant safety is an additional condition. Bringing these arguments together the preferable approach for lightweight design of car components, especially for body-in-white, is the use of modern steels. Such steel grades, also called advanced high strength steels (AHSS), exhibit a high strength as well as a high formability. Not only their material behavior but also the damage behavior of AHSS is different compared to the performances of standard steels. Conventional methods for the damage prediction in the industry like the forming limit curve (FLC) are not reliable for AHSS. Physically based damage models are often used in crash and bulk forming simulations. The still open question is the industrial application of these models for sheet metal forming. This paper evaluates the Gurson-Tvergaard-Needleman (GTN) model and the model of Lemaitre within commercial codes with a goal of industrial application.

  1. Advanced optical modeling of TiN metal hard mask for scatterometric critical dimension metrology

    Ebersbach, Peter; Urbanowicz, Adam M.; Likhachev, Dmitriy; Hartig, Carsten

    2017-03-01

    The majority of scatterometric production control models assume constant optical properties of the materials and only dimensional parameters are allowed to vary. However, this assumption, especially in case of thin-metal films, negatively impacts model precision and accuracy. In this work we focus on optical modeling of the TiN metal hardmask for scatterometry applications. Since the dielectric function of TiN exhibits thickness dependence, we had to take this fact into account. Moreover, presence of the highly absorbing films influences extracted thicknesses of dielectric layers underneath the metal films. The later phenomenon is often not reflected by goodness of fit. We show that accurate optical modeling of metal is essential to achieve desired scatterometric model quality for automatic process control in microelectronic production. Presented modeling methodology can be applied to other TiN applications such as diffusion barriers and metal gates as well as for other metals used in microelectronic manufacturing for all technology nodes.

  2. Mathematical model of the metal mould surface temperature optimization

    Mlynek, Jaroslav, E-mail: jaroslav.mlynek@tul.cz; Knobloch, Roman, E-mail: roman.knobloch@tul.cz [Department of Mathematics, FP Technical University of Liberec, Studentska 2, 461 17 Liberec, The Czech Republic (Czech Republic); Srb, Radek, E-mail: radek.srb@tul.cz [Institute of Mechatronics and Computer Engineering Technical University of Liberec, Studentska 2, 461 17 Liberec, The Czech Republic (Czech Republic)

    2015-11-30

    The article is focused on the problem of generating a uniform temperature field on the inner surface of shell metal moulds. Such moulds are used e.g. in the automotive industry for artificial leather production. To produce artificial leather with uniform surface structure and colour shade the temperature on the inner surface of the mould has to be as homogeneous as possible. The heating of the mould is realized by infrared heaters located above the outer mould surface. The conceived mathematical model allows us to optimize the locations of infrared heaters over the mould, so that approximately uniform heat radiation intensity is generated. A version of differential evolution algorithm programmed in Matlab development environment was created by the authors for the optimization process. For temperate calculations software system ANSYS was used. A practical example of optimization of heaters locations and calculation of the temperature of the mould is included at the end of the article.

  3. Peculiarities of metal welding process modelling for the Arctic

    Lagunov, Alexey; Fofanov, Andrey; Losunov, Anton

    2017-09-01

    M etal being rather tough has been used in the Arctic for a long time. In severe weather conditions metal construction is subject to strong corrosion and erosion. These processes affect the welds particular strongly. Violation of weld integrity leads to the different industrial accidents. Therefore, the welding quality is given such a strong focus. M ost high-quality welding is obtained if welding zone is provided with gas what eliminates the influence of oxygen on the process. But in this case it is very difficult to find the right concentration, gas pressure, direction of the jet. Study of the welding process using video and photography is expensive, in terms of money and time. Mathematical modelling of welding process using the program FlowVision enables to solve this issue at less cost. It's essential that obtained results qualitatively conform to the experimental ones and can be used in real application.

  4. Mathematical model of the metal mould surface temperature optimization

    Mlynek, Jaroslav; Knobloch, Roman; Srb, Radek

    2015-01-01

    The article is focused on the problem of generating a uniform temperature field on the inner surface of shell metal moulds. Such moulds are used e.g. in the automotive industry for artificial leather production. To produce artificial leather with uniform surface structure and colour shade the temperature on the inner surface of the mould has to be as homogeneous as possible. The heating of the mould is realized by infrared heaters located above the outer mould surface. The conceived mathematical model allows us to optimize the locations of infrared heaters over the mould, so that approximately uniform heat radiation intensity is generated. A version of differential evolution algorithm programmed in Matlab development environment was created by the authors for the optimization process. For temperate calculations software system ANSYS was used. A practical example of optimization of heaters locations and calculation of the temperature of the mould is included at the end of the article

  5. About the free electron model in electric conduction of metals

    Hoffmann, C.

    1991-01-01

    In the model proposed by Drude to describe, among others, the electric conduction in metals, it is supposed that electrons move freely in the material with a time interval between encounters T and a probability distribution g(t). The name, 'electron pause time', will be assigned to the time T with that probability distribution. The calculations made by Drude turned out to be erroneous. The error can be corrected observing that the random variable 'pause time' appearing in this intuitive idea is not the previously defined random variable T, 'electron pause time', but another random variable S, which will be called 'observed pause time' whose probability density is Csg(s), where C is a normalization constant. With this distribution, the characteristics of the distribution, q(u), of the wait time can be obtained. (Author) [es

  6. Electromechanical modelling of tapered ionic polymer metal composites transducers

    Rakesha Chandra Dash

    2016-09-01

    Full Text Available Ionic polymer metal composites (IPMCs are relatively new smart materials that exhibit a bidirectional electromechanical coupling. IPMCs have large number of important engineering applications such as micro robotics, biomedical devices, biomimetic robotics etc. This paper presents a comparison between tapered and uniform cantilevered Nafion based IPMCs transducer. Electromechanical modelling is done for the tapered beam. Thickness can be varied according to the requirement of force and deflection. Numerical results pertaining to the force and deflection characteristics of both type IPMCs transducer are obtained. It is shown that the desired amount of force and deflections for tapered IPMCs can be achieved for a given voltage. Different fixed end (t0 and free end (t1 thickness values have been taken to justify the results using MATLAB.

  7. Quantitative metal magnetic memory reliability modeling for welded joints

    Xing, Haiyan; Dang, Yongbin; Wang, Ben; Leng, Jiancheng

    2016-03-01

    Metal magnetic memory(MMM) testing has been widely used to detect welded joints. However, load levels, environmental magnetic field, and measurement noises make the MMM data dispersive and bring difficulty to quantitative evaluation. In order to promote the development of quantitative MMM reliability assessment, a new MMM model is presented for welded joints. Steel Q235 welded specimens are tested along the longitudinal and horizontal lines by TSC-2M-8 instrument in the tensile fatigue experiments. The X-ray testing is carried out synchronously to verify the MMM results. It is found that MMM testing can detect the hidden crack earlier than X-ray testing. Moreover, the MMM gradient vector sum K vs is sensitive to the damage degree, especially at early and hidden damage stages. Considering the dispersion of MMM data, the K vs statistical law is investigated, which shows that K vs obeys Gaussian distribution. So K vs is the suitable MMM parameter to establish reliability model of welded joints. At last, the original quantitative MMM reliability model is first presented based on the improved stress strength interference theory. It is shown that the reliability degree R gradually decreases with the decreasing of the residual life ratio T, and the maximal error between prediction reliability degree R 1 and verification reliability degree R 2 is 9.15%. This presented method provides a novel tool of reliability testing and evaluating in practical engineering for welded joints.

  8. Inverse mathematical modelling and identification in metal powder compaction process

    Gakwaya, A.; Hrairi, M.; Guillot, M.

    2000-01-01

    An online assessment of the quality of advanced integrated computer aided manufacturing systems require the knowledge of accurate and reliable non-linear constitutive material behavior. This paper is concerned with material parameter identification based on experimental data for which non uniform distribution of stresses and deformation within the volume of the specimen is considered. Both geometric and material non linearities as well interfacial frictional contact are taken into account during the simulation. Within the framework of finite deformation theory, a multisurface multiplicative plasticity model for metal powder compaction process is presented. The model is seen to involve several parameters which are not always activated by a single state variable even though it may be technologically important in assessing the final product quality and manufacturing performance. The resulting expressions are presented in spatial setting and gradient based descent method utilizing the modified Levenberg-Marquardt scheme is used for the minimization of least square functional so as to obtain the best agreement between relevant experimental data and simulated data in a specified energy norm. The identification of a subset of material parameters of the cap model for stainless steel powder compaction is performed. The obtained parameters are validated through a simulation of an industrial part manufacturing case. A very good agreement between simulated final density and measured density is obtained thus demonstrating the practical usefulness of the proposed approach. (author)

  9. Phenomenological modeling of nonlinear holograms based on metallic geometric metasurfaces.

    Ye, Weimin; Li, Xin; Liu, Juan; Zhang, Shuang

    2016-10-31

    Benefiting from efficient local phase and amplitude control at the subwavelength scale, metasurfaces offer a new platform for computer generated holography with high spatial resolution. Three-dimensional and high efficient holograms have been realized by metasurfaces constituted by subwavelength meta-atoms with spatially varying geometries or orientations. Metasurfaces have been recently extended to the nonlinear optical regime to generate holographic images in harmonic generation waves. Thus far, there has been no vector field simulation of nonlinear metasurface holograms because of the tremendous computational challenge in numerically calculating the collective nonlinear responses of the large number of different subwavelength meta-atoms in a hologram. Here, we propose a general phenomenological method to model nonlinear metasurface holograms based on the assumption that every meta-atom could be described by a localized nonlinear polarizability tensor. Applied to geometric nonlinear metasurfaces, we numerically model the holographic images formed by the second-harmonic waves of different spins. We show that, in contrast to the metasurface holograms operating in the linear optical regime, the wavelength of incident fundamental light should be slightly detuned from the fundamental resonant wavelength to optimize the efficiency and quality of nonlinear holographic images. The proposed modeling provides a general method to simulate nonlinear optical devices based on metallic metasurfaces.

  10. Modelling the fine and coarse fraction of heavy metals in Spain

    García Vivanco, Marta; González, M. Angeles

    2014-05-01

    Heavy metals, such as cadmium, lead, nickel, arsenic, copper, chrome, zinc and selenium, are present in the air due to natural and anthropogenic emissions, normally joined to particles. These metals can affect life organisms via inhalation or ingestion, causing damages in human health and ecosystems. Small particles are inhaled and embebed in lungs and alveolus more easily than coarse particles. The CHIMERE model is a eulerian air quality model extensively used in air quality modelling. Metals have been recently included in this model in a special version developed in the CIEMAT (Madrid, Spain) modelling group. Vivanco et al. (2011) and González et al. (2012) showed the model performance for some metals in Spain and Europe. However, in these studies, metals were considered as fine particles. Some studies based on observed heavy metals air concentration indicate the presence of metals also in the coarse fraction, in special for Cu and Zn. For this reason, a new attempt of modelling metals considering a fine (Arsenic, Lead, Cadmium and Nickel Ambient Air Concentrations in Spain, 2011. Proceedings of the 11 th International Conference on Computational Science and Its Applications (ICCSA 11) 243-246 - González, Ma Vivanco, Marta; Palomino, Inmaculada; Garrido, Juan; Santiago, Manuel; Bessagnet, Bertrand Modelling Some Heavy Metals Air Concentration in Europe. // Water, Air & Soil Pollution;Sep2012, Vol. 223 Issue 8, p5227

  11. Three-dimensional modelling of metal evaporated tape

    Kay, G.E.

    1999-06-01

    As developments in magnetic recording increase, the demands for high density recording media continue to rise. One particular medium developed towards meeting these needs is the commercially successful metal evaporated (ME) tape. To provide a deeper understanding of the magnetic processes occurring in recording media, theoretical studies are carried out to complement experimental observations. Therefore, this thesis is concerned with developing a micromagnetic model to simulate the magnetic behaviour of ME tape. ME tape consists of bundles of granular columns which are tilted towards the film normal. The morphology of the film influences the magnetic behaviour and a 3D model is developed in this thesis to represent the columnar structure and the granular nature of ME tape. A Monte Carlo algorithm, consisting of a 'move and grow' procedure, is developed to generate an irregular system of spherical grains whose radii were generated from a log-normal distribution. This structure provides the foundation for modelling columns of ME tape. Initially an isolated column of ME tape was investigated. Grains were considered to be single domain and the dynamic process of the magnetic moments was explored by the Landau-Lifschitz equation. The model demonstrated that as the strength of the exchange coupling parameter increased, then moments which were strongly coupled resisted large negative fields and square hysteresis loops with a high coercivity were produced. Reversal of the moments was observed to be initiated at the ends of a column and then propagated throughout the column. This was attributed to large demagnetising fields and was particularly evident in the model with aligned easy axes. If the easy axes were randomly orientated then more disorder was present in the model and moments rotated incoherently. This produced hysteresis loops that were less square than those of the aligned model. The results also showed how the microstructure influenced the reversal processes

  12. Modelling the extra and intracellular uptake and discharge of heavy metals in Fontinalis antipyretica transplanted along a heavy metal and pH contamination gradient

    Fernandez, J.A.; Vazquez, M.D.; Lopez, J.; Carballeira, A.

    2006-01-01

    Samples of the aquatic bryophyte Fontinalis antipyretica Hedw. were transplanted to different sites with the aim of characterizing the kinetics of the uptake and discharge of heavy metals in the extra and intracellular compartments. The accumulation of metals in extracellular compartments, characterized by an initial rapid accumulation, then a gradual slowing down over time, fitted perfectly to a Michaelis-Menten model. The discharge of metals from the same compartment followed an inverse linear model or an inverse Michaelis-Menten model, depending on the metal. In intracellular sites both uptake and discharge occurred more slowly and progressively, following a linear model. We also observed that the acidity of the environment greatly affected metal accumulation in extracellular sites, even when the metals were present at relatively high concentrations, whereas the uptake of metals within cells was much less affected by pH. - The kinetics of uptake and discharge of heavy metals, in different cellular locations, were studied in transplanted aquatic mosses

  13. Phosphorus vacancy cluster model for phosphorus diffusion gettering of metals in Si

    Chen, Renyu; Trzynadlowski, Bart; Dunham, Scott T. [Department of Electrical Engineering, University of Washington, Seattle, Washington 98195 (United States)

    2014-02-07

    In this work, we develop models for the gettering of metals in silicon by high phosphorus concentration. We first performed ab initio calculations to determine favorable configurations of complexes involving phosphorus and transition metals (Fe, Cu, Cr, Ni, Ti, Mo, and W). Our ab initio calculations found that the P{sub 4}V cluster, a vacancy surrounded by 4 nearest-neighbor phosphorus atoms, which is the most favorable inactive P species in heavily doped Si, strongly binds metals such as Cu, Cr, Ni, and Fe. Based on the calculated binding energies, we build continuum models to describe the P deactivation and Fe gettering processes with model parameters calibrated against experimental data. In contrast to previous models assuming metal-P{sub 1}V or metal-P{sub 2}V as the gettered species, the binding of metals to P{sub 4}V satisfactorily explains the experimentally observed strong gettering behavior at high phosphorus concentrations.

  14. 3D finite element modelling of sheet metal blanking process

    Bohdal, Lukasz; Kukielka, Leon; Chodor, Jaroslaw; Kulakowska, Agnieszka; Patyk, Radoslaw; Kaldunski, Pawel

    2018-05-01

    The shearing process such as the blanking of sheet metals has been used often to prepare workpieces for subsequent forming operations. The use of FEM simulation is increasing for investigation and optimizing the blanking process. In the current literature a blanking FEM simulations for the limited capability and large computational cost of the three dimensional (3D) analysis has been largely limited to two dimensional (2D) plane axis-symmetry problems. However, a significant progress in modelling which takes into account the influence of real material (e.g. microstructure of the material), physical and technological conditions can be obtained by using 3D numerical analysis methods in this area. The objective of this paper is to present 3D finite element analysis of the ductile fracture, strain distribution and stress in blanking process with the assumption geometrical and physical nonlinearities. The physical, mathematical and computer model of the process are elaborated. Dynamic effects, mechanical coupling, constitutive damage law and contact friction are taken into account. The application in ANSYS/LS-DYNA program is elaborated. The effect of the main process parameter a blanking clearance on the deformation of 1018 steel and quality of the blank's sheared edge is analyzed. The results of computer simulations can be used to forecasting quality of the final parts optimization.

  15. Lattice model of ionic liquid confined by metal electrodes

    Girotto, Matheus; Malossi, Rodrigo M.; dos Santos, Alexandre P.; Levin, Yan

    2018-05-01

    We study, using Monte Carlo simulations, the density profiles and differential capacitance of ionic liquids confined by metal electrodes. To compute the electrostatic energy, we use the recently developed approach based on periodic Green's functions. The method also allows us to easily calculate the induced charge on the electrodes permitting an efficient implementation of simulations in a constant electrostatic potential ensemble. To speed up the simulations further, we model the ionic liquid as a lattice Coulomb gas and precalculate the interaction potential between the ions. We show that the lattice model captures the transition between camel-shaped and bell-shaped capacitance curves—the latter characteristic of ionic liquids (strong coupling limit) and the former of electrolytes (weak coupling). We observe the appearance of a second peak in the differential capacitance at ≈0.5 V for 2:1 ionic liquids, as the packing fraction is increased. Finally, we show that ionic size asymmetry decreases substantially the capacitance maximum, when all other parameters are kept fixed.

  16. Modeling corrosion and constituent release from a metal waste form

    Bauer, T. H.; Fink, J. K.; Abraham, D. P.; Johnson, I.; Johnson, S. G.; Wigeland, R. A.

    2000-01-01

    Several ANL ongoing experimental programs have measured metal waste form (MWF) corrosion and constituent release. Analysis of this data has initiated development of a consistent and quantitative phenomenology of uniform aqueous MWF corrosion. The effort so far has produced a preliminary fission product and actinide release model based on measured corrosion rates and calibrated by immersion test data for a 90 C J-13 and concentrated J-13 solution environment over 1-2 year exposure times. Ongoing immersion tests of irradiated and unirradiated MWF samples using more aggressive test conditions and improved tracking of actinides will serve to further validate, modify, and expand the application base of the preliminary model-including effects of other corrosion mechanisms. Sample examination using both mechanical and spectrographic techniques will better define both the nature and durability of the protective barrier layer. It is particularly important to assess whether the observations made with J-13 solution at 900 C persist under more aggressive conditions. For example, all the multiplicative factors in Table 1 implicitly assume the presence of protective barriers. Under sufficiently aggressive test conditions, such protective barriers may very well be altered or even eliminated

  17. A Modeling Approach for Plastic-Metal Laser Direct Joining

    Lutey, Adrian H. A.; Fortunato, Alessandro; Ascari, Alessandro; Romoli, Luca

    2017-09-01

    Laser processing has been identified as a feasible approach to direct joining of metal and plastic components without the need for adhesives or mechanical fasteners. The present work sees development of a modeling approach for conduction and transmission laser direct joining of these materials based on multi-layer optical propagation theory and numerical heat flow simulation. The scope of this methodology is to predict process outcomes based on the calculated joint interface and upper surface temperatures. Three representative cases are considered for model verification, including conduction joining of PBT and aluminum alloy, transmission joining of optically transparent PET and stainless steel, and transmission joining of semi-transparent PA 66 and stainless steel. Conduction direct laser joining experiments are performed on black PBT and 6082 anticorodal aluminum alloy, achieving shear loads of over 2000 N with specimens of 2 mm thickness and 25 mm width. Comparison with simulation results shows that consistently high strength is achieved where the peak interface temperature is above the plastic degradation temperature. Comparison of transmission joining simulations and published experimental results confirms these findings and highlights the influence of plastic layer optical absorption on process feasibility.

  18. Weibull modeling of particle cracking in metal matrix composites

    Lewis, C.A.; Withers, P.J.

    1995-01-01

    An investigation into the occurrence of reinforcement cracking within a particulate ZrO 2 /2618 Al alloy metal matrix composite under tensile plastic straining has been carried out, special attention being paid to the dependence of fracture on particle size and shape. The probability of particle cracking has been modeled using a Weibull approach, giving good agreement with the experimental data. Values for the Weibull modulus and the stress required to crack the particles were found to be within the range expected for the cracking of ceramic particles. Additional information regarding the fracture behavior of the particles was provided by in-situ neutron diffraction monitoring of the internal strains, measurement of the variation in the composite Young's modulus with straining and by direct observation of the cracked particles. The values of the particle stress required for the initiation of particle cracking deduced from these supplementary experiments were found to be in good agreement with each other and with the results from the Weibull analysis. Further, it is shown that while both the current experiments, as well as the previous work of others, can be well described by the Weibull approach, the exact values of the Weibull parameters do deduced are very sensitive to the approximations and the assumptions made in constructing the model

  19. A theoretical model of a liquid metal ion source

    Kingham, D.R.; Swanson, L.W.

    1984-01-01

    A model of liquid metal ion source (LMIS) operation has been developed which gives a consistent picture of three different aspects of LMI sources: (i) the shape and size of the ion emitting region; (ii) the mechanism of ion formation; (iii) properties of the ion beam such as angular intensity and energy spread. It was found that the emitting region takes the shape of a jet-like protrusion on the end of a Taylor cone with ion emission from an area only a few tens of A across, in agreement with recent TEM pictures by Sudraud. This is consistent with ion formation predominantly by field evaporation. Calculated angular intensities and current-voltage characteristics based on our fluid dynamic jet-like protrusion model agree well with experiment. The formation of doubly charged ions is attributed to post-ionization of field evaporated singly charged ions and an apex field strength of about 2.0 V A -1 was calculated for a Ga source. The ion energy spread is mainly due to space charge effects, it is known to be reduced for doubly charged ions in agreement with this post-ionization mechanism. (author)

  20. Closed-Loop Supply Chain Planning Model of Rare Metals

    Dongmin Son

    2018-04-01

    Full Text Available Rare metals (RMs are becoming increasingly important in high-tech industries associated with the Fourth Industrial Revolution, such as the electric vehicle (EV and 3D printer industries. As the growth of these industries accelerates in the near future, manufacturers will also face greater RM supply risks. For this reason, many countries are putting considerable effort into securing the RM supply. For example, countries including Japan, Korea, and the USA have adopted two major policies: the stockpile system and Extended Producer Responsibility (EPR. Therefore, it is necessary for the manufacturers with RMs to establish a suitable supply chain plan that reflects this situation. In this study, the RM classification matrix is created based on the stockpile and recycling level in Korea. Accordingly, three different types of supply chain are designed in order to develop the closed-loop supply chain (CLSC planning model of RM, and the CLSC planning models of RM are validated through experimental analysis. The results show that the stockpiling and the EPR recycling obligation increase the amount of recycled flow and reduce the total cost of the part manufacturing, which means that these two factors are significant for obtaining sustainability of the RMs’ CLSC. In addition, the government needs to set an appropriate sharing cost for promoting the manufacturer’s recycling. Also, from the manufacturer’s perspective, it is better to increase the return rate by making a contract with the collectors to guarantee the collection of used products.

  1. 3D Microstructure Modeling of Porous Metal Filters

    Hejtmánek, Vladimír; Čapek, M.

    2012-01-01

    Roč. 2, č. 3 (2012), s. 344-352 ISSN 2075-4701. [International Conference on Porous Metals and Metallic Foams /7./. Busan, 18.09.2011-21.09.2011] R&D Projects: GA ČR(CZ) GAP204/11/1206; GA ČR GA203/09/1353 Institutional support: RVO:67985858 Keywords : porous metal filter * stochastic reconstruction * microstructural descriptors Subject RIV: CF - Physical ; Theoretical Chemistry

  2. Determination of parameters of microstructural inhomogeneity of metal deformation by the method of modelling

    Kornienko, V.T.

    1991-01-01

    A method is suggested to estimate microstructural non-uniformity of deformation in metals by means of modelling. This method includes measurement of deformation in metals by small-dimensioned dividing grid cells as well as calculation of parameters by means of model representation of microdeformation distribution. It is shown that the method of modelling gives an opportunity to objectively estimate deformation non-uniformity in metals irrespective of the selected dimension of a dividing grid cells. New structural characteristics: base and wave of variations, reflecting a degree of dividing or uniting grains in metals according to the non-uniformity of deformation are introduced

  3. Precise Steric Control over 2D versus 3D Self-Assembly of Antimony(III) Alkoxide Cages through Strong Secondary Bonding Interactions.

    Moaven, Shiva; Yu, Jingze; Yasin, Jason; Unruh, Daniel K; Cozzolino, Anthony F

    2017-07-17

    Antimony(III) alkoxide cages were designed as building blocks for predictable supramolecular self-assembly. Supramolecular synthons featuring two Sb···O secondary bonding interactions (SBIs), each SBI stronger than 30 kJ/mol, were used to drive the formation of the supramolecular architectures. Judicious choice of pendant groups provided predictable control over the formation of self-assembled 3D columnar helices, which crystallized with hollow morphologies, or a self-assembled 2D bilayer. The Sb-O stretching frequency provides a spectroscopic signature of Sb···O SBI formation.

  4. Preparation of Bragg mirrors on silica optical fibers and inner walls of silica capillaries by employing the sol-gel method, and titanium and silicon alkoxides

    Bartoň, Ivo; Matějec, Vlastimil; Mrázek, Jan; Podrazký, Ondřej; Matoušek, J.

    2017-01-01

    Roč. 81, č. 3 (2017), s. 867-879 ISSN 0928-0707 R&D Projects: GA ČR GA16-10019S Grant - others:AV ČR(CZ) SAV-16-17 Program:Bilaterální spolupráce Institutional support: RVO:67985882 Keywords : Multilayered coatings * Silica and titania layersSilica and titania layers * Alkoxide sol–gel method Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering OBOR OECD: Electrical and electronic engineering Impact factor: 1.575, year: 2016

  5. Modelling of proton and metal exchange in the alginate biopolymer.

    De Stefano, Concetta; Gianguzza, Antonio; Piazzese, Daniela; Sammartano, Silvio

    2005-10-01

    Acid-base behaviour of a commercial sodium alginate extracted from brown seaweed (Macrocystis pyrifera) has been investigated at different ionic strengths (0.1titration calorimetric data were expressed as a function of the dissociation degree (alpha) using different models (Henderson-Hasselbalch modified, Högfeldt three parameters and linear equations). The dependence on ionic strength of the protonation constants was taken into account by a modified specific interaction theory model. Differences among different media were explained in terms of the interaction between polyanion and metal cations of the supporting electrolytes. Quantitative information on the proton-binding capacity, together with the stabilities of different species formed, is reported. Protonation thermodynamic parameters, at alpha=0.5, are log K H=3.686+/-0.005, DeltaG 0=-21.04+/-0.03 kJ mol(-1), DeltaH 0=4.8+/-0.2 kJ mol(-1) and TDeltaS 0=35.7+/-0.3 kJ mol(-1), at infinite dilution. Protonation enthalpies indicate that the main contribution to proton binding arises from the entropy term. A strict correlation between DeltaG and TDeltaS was found, TDeltaS=-9.5-1.73 DeltaG. Results are reported in light of building up a chemical complexation model of general validity to explain the binding ability of naturally occurring polycarboxylate polymers and biopolymers. Speciation profiles of alginate in the presence of sodium and magnesium ions, naturally occurring cations in natural waters, are also reported.

  6. Control Rod Driveline Reactivity Feedback Model for Liquid Metal Reactors

    Kwon, Young-Min; Jeong, Hae-Yong; Chang, Won-Pyo; Cho, Chung-Ho; Lee, Yong-Bum

    2008-01-01

    The thermal expansion of the control rod drivelines (CRDL) is one important passive mitigator under all unprotected accident conditions in the metal and oxide cores. When the CRDL are washed by hot sodium in the coolant outlet plenum, the CRDL thermally expands and causes the control rods to be inserted further down into the active core region, providing a negative reactivity feedback. Since the control rods are attached to the top of the vessel head and the core attaches to the bottom of the reactor vessel (RV), the expansion of the vessel wall as it heats will either lower the core or raise the control rods supports. This contrary thermal expansion of the reactor vessel wall pulls the control rods out of the core somewhat, providing a positive reactivity feedback. However this is not a safety factor early in a transient because its time constant is relatively large. The total elongated length is calculated by subtracting the vessel expansion from the CRDL expansion to determine the net control rod expansion into the core. The system-wide safety analysis code SSC-K includes the CRDL/RV reactivity feedback model in which control rod and vessel expansions are calculated using single-nod temperatures for the vessel and CRDL masses. The KALIMER design has the upper internal structures (UIS) in which the CRDLs are positioned outside the structure where they are exposed to the mixed sodium temperature exiting the core. A new method to determine the CRDL expansion is suggested. Two dimensional hot pool thermal hydraulic model (HP2D) originally developed for the analysis of the stratification phenomena in the hot pool is utilized for a detailed heat transfer between the CRDL mass and the hot pool coolant. However, the reactor vessel wall temperature is still calculated by a simple lumped model

  7. On the applicability of nearly free electron model for resistivity calculations in liquid metals

    Gorecki, J.; Popielawski, J.

    1982-09-01

    The calculations of resistivity based on the nearly free electron model are presented for many noble and transition liquid metals. The triple ion correlation is included in resistivity formula according to SCQCA approximation. Two different methods for describing the conduction band are used. The problem of applicability of the nearly free electron model for different metals is discussed. (author)

  8. Quantitative modelling of the response of earthworms to metals

    Qiu, Hao

    2014-01-01

    Metals in soils can pose a serious threat to soil dwelling organisms, plants, and human beings. A major uncertainty in terrestrial ecological risk assessment for metals is the integrated effect of the physicochemical properties of soil on toxicity and how this allows for extrapolation of toxicity

  9. Coupled metal partitioning dynamics and toxicodynamics at biointerfaces: a theory beyond the biotic ligand model framework.

    Duval, Jérôme F L

    2016-04-14

    A mechanistic understanding of the processes governing metal toxicity to microorganisms (bacteria, algae) calls for an adequate formulation of metal partitioning at biointerfaces during cell exposure. This includes the account of metal transport dynamics from bulk solution to biomembrane and the kinetics of metal internalisation, both potentially controlling the intracellular and surface metal fractions that originate cell growth inhibition. A theoretical rationale is developed here for such coupled toxicodynamics and interfacial metal partitioning dynamics under non-complexing medium conditions with integration of the defining cell electrostatic properties. The formalism explicitly considers intertwined metal adsorption at the biointerface, intracellular metal excretion, cell growth and metal depletion from bulk solution. The theory is derived under relevant steady-state metal transport conditions on the basis of coupled Nernst-Planck equation and continuous logistic equation modified to include metal-induced cell growth inhibition and cell size changes. Computational examples are discussed to identify limitations of the classical Biotic Ligand Model (BLM) in evaluating metal toxicity over time. In particular, BLM is shown to severely underestimate metal toxicity depending on cell exposure time, metal internalisation kinetics, cell surface electrostatics and initial cell density. Analytical expressions are provided for the interfacial metal concentration profiles in the limit where cell-growth is completely inhibited. A rigorous relationship between time-dependent cell density and metal concentrations at the biosurface and in bulk solution is further provided, which unifies previous equations formulated by Best and Duval under constant cell density and cell size conditions. The theory is sufficiently flexible to adapt to toxicity scenarios with involved cell survival-death processes.

  10. A constitutive model of nanocrystalline metals based on competing grain boundary and grain interior deformation mechanisms

    Gurses, Ercan; El Sayed, Tamer S.

    2011-01-01

    In this work, a viscoplastic constitutive model for nanocrystalline metals is presented. The model is based on competing grain boundary and grain interior deformation mechanisms. In particular, inelastic deformations caused by grain boundary

  11. Model evaluation of plant metal content and biomass yield for the phytoextraction of heavy metals by switchgrass.

    Chen, Bo-Ching; Lai, Hung-Yu; Juang, Kai-Wei

    2012-06-01

    To better understand the ability of switchgrass (Panicum virgatum L.), a perennial grass often relegated to marginal agricultural areas with minimal inputs, to remove cadmium, chromium, and zinc by phytoextraction from contaminated sites, the relationship between plant metal content and biomass yield is expressed in different models to predict the amount of metals switchgrass can extract. These models are reliable in assessing the use of switchgrass for phytoremediation of heavy-metal-contaminated sites. In the present study, linear and exponential decay models are more suitable for presenting the relationship between plant cadmium and dry weight. The maximum extractions of cadmium using switchgrass, as predicted by the linear and exponential decay models, approached 40 and 34 μg pot(-1), respectively. The log normal model was superior in predicting the relationship between plant chromium and dry weight. The predicted maximum extraction of chromium by switchgrass was about 56 μg pot(-1). In addition, the exponential decay and log normal models were better than the linear model in predicting the relationship between plant zinc and dry weight. The maximum extractions of zinc by switchgrass, as predicted by the exponential decay and log normal models, were about 358 and 254 μg pot(-1), respectively. To meet the maximum removal of Cd, Cr, and Zn, one can adopt the optimal timing of harvest as plant Cd, Cr, and Zn approach 450 and 526 mg kg(-1), 266 mg kg(-1), and 3022 and 5000 mg kg(-1), respectively. Due to the well-known agronomic characteristics of cultivation and the high biomass production of switchgrass, it is practicable to use switchgrass for the phytoextraction of heavy metals in situ. Copyright © 2012 Elsevier Inc. All rights reserved.

  12. Modeling of formation of binary-phase hollow nanospheres from metallic solid nanospheres

    Svoboda, J.; Fischer, F.D.; Vollath, D.

    2009-01-01

    Spontaneous formation of binary-phase hollow nanospheres by reaction of a metallic nanosphere with a non-metallic component in the surrounding atmosphere is observed for many systems. The kinetic model describing this phenomenon is derived by application of the thermodynamic extremal principle. The necessary condition of formation of the binary-phase hollow nanospheres is that the diffusion coefficient of the metallic component in the binary phase is higher than that of the non-metallic component (Kirkendall effect occurs in the correct direction). The model predictions of the time to formation of the binary-phase hollow nanospheres agree with the experimental observations

  13. Development of a model to select plants with optimum metal phytoextraction potential.

    Guala, Sebastián D; Vega, Flora A; Covelo, Emma F

    2011-07-01

    The aim of the present study is to propose a nonlinear model which provides an indicator for the maximum phytoextraction of metals to help in the decision-making process. Research into different species and strategies plays an important role in the application of phytoextraction techniques to the remediation of contaminated soil. Also, the convenience of species according to their biomass and pollutant accumulation capacities has gained important space in discussions regarding remediation strategies, whether to choose species with low accumulation capacities and high biomass or high accumulation capacities with low biomass. The effects of heavy metals in soil on plant growth are studied by means of a nonlinear interaction model which relates the dynamics of the uptake of heavy metals by plants to heavy metal deposed in soil. The model, presented theoretically, provides an indicator for the maximum phytoextraction of metals which depends on adjustable parameters of both the plant and the environmental conditions. Finally, in order to clarify its applicability, a series of experimental results found in the literature are presented to show how the model performs consistently with real data. The inhibition of plant growth due to heavy metal concentration can be predicted by a simple kinetic model. The model proposed in this study makes it possible to characterize the nonlinear behaviour of the soil-plant interaction with heavy metal pollution in order to establish maximum uptake values for heavy metals in the harvestable part of plants.

  14. Electrochemical metal speciation in natural and model polyelectrolyte systems

    Hoop, van den, M.A.G.T.

    1994-01-01

    The purpose of the research described in this thesis was to examine the applicability of electro-analytical techniques in obtaining information on the speciation of metals, i.e. their distribution over different physico-chemical forms, in aquatic systems containing charged macromolecules. In chapter 1 a general introduction is given to (i) metal speciation in aquatic systems, (ii) (bio)polyelectrolytes and their counterion distributions and (iii) electrochemical ...

  15. The model of metal-insulator phase transition in vanadium oxide

    Vikhnin, V.S.; Lysenko, S.; Rua, A.; Fernandez, F.; Liu, H.

    2005-01-01

    Thermally induced metal-insulator phase transitions (PT) in VO 2 thin films are studied theoretically and experimentally. The hysteresis phenomena in the region of the transition for different type thin films were investigated. The phenomenological model of the PT is suggested. The charge transfer-lattice instability in VO 2 metallic phase is considered as basis of the first order metal-insulator PT in VO 2 . The charge transfer is treated as an order parameter

  16. Validation Assessment of a Glass-to-Metal Seal Finite-Element Model

    Jamison, Ryan Dale [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Buchheit, Thomas E. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Emery, John M [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Romero, Vicente J. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Stavig, Mark E. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Newton, Clay S. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Brown, Arthur [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-10-01

    Sealing glasses are ubiquitous in high pressure and temperature engineering applications, such as hermetic feed-through electrical connectors. A common connector technology are glass-to-metal seals where a metal shell compresses a sealing glass to create a hermetic seal. Though finite-element analysis has been used to understand and design glass-to-metal seals for many years, there has been little validation of these models. An indentation technique was employed to measure the residual stress on the surface of a simple glass-to-metal seal. Recently developed rate- dependent material models of both Schott 8061 and 304L VAR stainless steel have been applied to a finite-element model of the simple glass-to-metal seal. Model predictions of residual stress based on the evolution of material models are shown. These model predictions are compared to measured data. Validity of the finite- element predictions is discussed. It will be shown that the finite-element model of the glass-to-metal seal accurately predicts the mean residual stress in the glass near the glass-to-metal interface and is valid for this quantity of interest.

  17. Computational Modeling of Microstructural-Evolution in AISI 1005 Steel During Gas Metal Arc Butt Welding

    2013-05-01

    H.K.D.H. Bhadeshia, A Model for the Microstruc- ture of Some Advanced Bainitic Steels , Mater. Trans., 1991, 32, p 689–696 19. G.J. Davies and J.G. Garland...REPORT Computational Modeling of Microstructural-Evolution in AISI 1005 Steel During Gas Metal Arc Butt Welding 14. ABSTRACT 16. SECURITY...Computational Modeling of Microstructural-Evolution in AISI 1005 Steel During Gas Metal Arc Butt Welding Report Title ABSTRACT A fully coupled (two-way

  18. Atomistic Modeling of Corrosion Events at the Interface between a Metal and Its Environment

    Christopher D. Taylor

    2012-01-01

    Full Text Available Atomistic simulation is a powerful tool for probing the structure and properties of materials and the nature of chemical reactions. Corrosion is a complex process that involves chemical reactions occurring at the interface between a material and its environment and is, therefore, highly suited to study by atomistic modeling techniques. In this paper, the complex nature of corrosion processes and mechanisms is briefly reviewed. Various atomistic methods for exploring corrosion mechanisms are then described, and recent applications in the literature surveyed. Several instances of the application of atomistic modeling to corrosion science are then reviewed in detail, including studies of the metal-water interface, the reaction of water on electrified metallic interfaces, the dissolution of metal atoms from metallic surfaces, and the role of competitive adsorption in controlling the chemical nature and structure of a metallic surface. Some perspectives are then given concerning the future of atomistic modeling in the field of corrosion science.

  19. Long-term perspectives on world metal use - a model-based approach

    Vuuren DP; Strengers BJ; Vries HJM de; MNV

    1999-01-01

    In this report, a system dynamics model is described, which simulates long-term trends in the production and consumption of metals (i.e. iron/steel and an aggregate of metals of medium abundance) in relation to impacts such as ore-grade decline, capital and energy requirements and waste flows. This

  20. Modelling the mechanical behaviour of metal powder during Die compaction process

    G. Cricrì

    2016-07-01

    Full Text Available In this work, powder compaction process was investigated by using a numerical material model, which involves Mohr-Coulomb theory and an elliptical surface plasticity model. An effective algorithm was developed and implemented in the ANSYS finite element (FEM code by using the subroutine USERMAT. Some simulations were performed to validate the proposed metal powder material model. The interaction between metal powder and die walls was considered by means of contact elements. In addition to the analysis of metal powder behaviour during compaction, the actions transmitted to die were also investigated, by considering different friction coefficients. This information is particularly useful for a correct die design.

  1. Heavy metal concentrations in plants and different harvestable parts: A soil-plant equilibrium model

    Guala, Sebastian D.; Vega, Flora A.; Covelo, Emma F.

    2010-01-01

    A mathematical interaction model, validated by experimental results, was developed to modeling the metal uptake by plants and induced growth decrease, by knowing metal in soils. The model relates the dynamics of the uptake of metals from soil to plants. Also, two types of relationships are tested: total and available metal content. The model successfully fitted the experimental data and made it possible to predict the threshold values of total mortality with a satisfactory approach. Data are taken from soils treated with Cd and Ni for ryegrass (Lolium perenne, L.) and oats (Avena sativa L.), respectively. Concentrations are measured in the aboveground biomass of plants. In the latter case, the concentration of metals in different parts of the plants (tillering, shooting and earing) is also modeled. At low concentrations, the effects of metals are moderate, and the dynamics appear to be linear. However, increasing concentrations show nonlinear behaviors. - The model proposed in this study makes possible to characterize the nonlinear behavior of the soil-plant interaction with metal pollution.

  2. Heavy metal concentrations in plants and different harvestable parts: A soil-plant equilibrium model

    Guala, Sebastian D. [Instituto de Ciencias, Universidad Nacional de General Sarmiento, Gutierrez 1150, Los Polvorines, Buenos Aires (Argentina); Vega, Flora A. [Departamento de Bioloxia Vexetal e Ciencia do Solo, Facultade de Bioloxia, Universidade de Vigo, Lagoas, Marcosende, 36310 Vigo, Pontevedra (Spain); Covelo, Emma F., E-mail: emmaf@uvigo.e [Departamento de Bioloxia Vexetal e Ciencia do Solo, Facultade de Bioloxia, Universidade de Vigo, Lagoas, Marcosende, 36310 Vigo, Pontevedra (Spain)

    2010-08-15

    A mathematical interaction model, validated by experimental results, was developed to modeling the metal uptake by plants and induced growth decrease, by knowing metal in soils. The model relates the dynamics of the uptake of metals from soil to plants. Also, two types of relationships are tested: total and available metal content. The model successfully fitted the experimental data and made it possible to predict the threshold values of total mortality with a satisfactory approach. Data are taken from soils treated with Cd and Ni for ryegrass (Lolium perenne, L.) and oats (Avena sativa L.), respectively. Concentrations are measured in the aboveground biomass of plants. In the latter case, the concentration of metals in different parts of the plants (tillering, shooting and earing) is also modeled. At low concentrations, the effects of metals are moderate, and the dynamics appear to be linear. However, increasing concentrations show nonlinear behaviors. - The model proposed in this study makes possible to characterize the nonlinear behavior of the soil-plant interaction with metal pollution.

  3. Metal Oxide Nanomaterial QNAR Models: Available Structural Descriptors and Understanding of Toxicity Mechanisms

    Jiali Ying

    2015-10-01

    Full Text Available Metal oxide nanomaterials are widely used in various areas; however, the divergent published toxicology data makes it difficult to determine whether there is a risk associated with exposure to metal oxide nanomaterials. The application of quantitative structure activity relationship (QSAR modeling in metal oxide nanomaterials toxicity studies can reduce the need for time-consuming and resource-intensive nanotoxicity tests. The nanostructure and inorganic composition of metal oxide nanomaterials makes this approach different from classical QSAR study; this review lists and classifies some structural descriptors, such as size, cation charge, and band gap energy, in recent metal oxide nanomaterials quantitative nanostructure activity relationship (QNAR studies and discusses the mechanism of metal oxide nanomaterials toxicity based on these descriptors and traditional nanotoxicity tests.

  4. Interaction of Model Inhibitor Compounds with Minimalist Cluster Representations of Hydroxyl Terminated Metal Oxide Surfaces

    Christopher D. Taylor

    2018-01-01

    Full Text Available The computational modeling of corrosion inhibitors at the level of molecular interactions has been pursued for decades, and recent developments are allowing increasingly realistic models to be developed for inhibitor–inhibitor, inhibitor–solvent and inhibitor–metal interactions. At the same time, there remains a need for simplistic models to be used for the purpose of screening molecules for proposed inhibitor performance. Herein, we apply a reductionist model for metal surfaces consisting of a metal cation with hydroxide ligands and use quantum chemical modeling to approximate the free energy of adsorption for several imidazoline class candidate corrosion inhibitors. The approximation is made using the binding energy and the partition coefficient. As in some previous work, we consider different methods for incorporating solvent and reference systems for the partition coefficient. We compare the findings from this short study with some previous theoretical work on similar systems. The binding energies for the inhibitors to the metal hydroxide clusters are found to be intermediate to the binding energies calculated in other work for bare metal vs. metal oxide surfaces. The method is applied to copper, iron, aluminum and nickel metal systems.

  5. Metal artifact reduction algorithm based on model images and spatial information

    Wu, Jay [Institute of Radiological Science, Central Taiwan University of Science and Technology, Taichung, Taiwan (China); Shih, Cheng-Ting [Department of Biomedical Engineering and Environmental Sciences, National Tsing-Hua University, Hsinchu, Taiwan (China); Chang, Shu-Jun [Health Physics Division, Institute of Nuclear Energy Research, Taoyuan, Taiwan (China); Huang, Tzung-Chi [Department of Biomedical Imaging and Radiological Science, China Medical University, Taichung, Taiwan (China); Sun, Jing-Yi [Institute of Radiological Science, Central Taiwan University of Science and Technology, Taichung, Taiwan (China); Wu, Tung-Hsin, E-mail: tung@ym.edu.tw [Department of Biomedical Imaging and Radiological Sciences, National Yang-Ming University, No.155, Sec. 2, Linong Street, Taipei 112, Taiwan (China)

    2011-10-01

    Computed tomography (CT) has become one of the most favorable choices for diagnosis of trauma. However, high-density metal implants can induce metal artifacts in CT images, compromising image quality. In this study, we proposed a model-based metal artifact reduction (MAR) algorithm. First, we built a model image using the k-means clustering technique with spatial information and calculated the difference between the original image and the model image. Then, the projection data of these two images were combined using an exponential weighting function. At last, the corrected image was reconstructed using the filter back-projection algorithm. Two metal-artifact contaminated images were studied. For the cylindrical water phantom image, the metal artifact was effectively removed. The mean CT number of water was improved from -28.95{+-}97.97 to -4.76{+-}4.28. For the clinical pelvic CT image, the dark band and the metal line were removed, and the continuity and uniformity of the soft tissue were recovered as well. These results indicate that the proposed MAR algorithm is useful for reducing metal artifact and could improve the diagnostic value of metal-artifact contaminated CT images.

  6. Electrochemical metal speciation in natural and model polyelectrolyte systems

    Hoop, van den M.A.G.T.

    1994-01-01

    The purpose of the research described in this thesis was to examine the applicability of electro-analytical techniques in obtaining information on the speciation of metals, i.e. their distribution over different physico-chemical forms, in aquatic systems containing charged macromolecules.

  7. Demixing in a metal halide lamp, results from modeling

    Beks, M.L.; Hartgers, A.; Mullen, van der J.J.A.M.; Veldhuizen, van E.M.

    2005-01-01

    Metal Halide (MH) lamps are high pressure discharge devices, containing a complex chemical mixture, to emit light on a broad spectrum while maintaining good efficacies. Lamps of this type were first exhibited by General Electric at the 1964 World Fair in New York [1]. They typically consist of an

  8. Resolving and modelling trace metal partitioning in a freshwater sediment

    Devallois, V.; Boyer, P.; Coulomb, B.; Boudenne, J. L.

    2009-01-01

    Elevated concentrations of trace metals in sediments pose toxicological risks to biota and may impair water quality. the sediment-water interface is the site where gradients in physical, chemical and biological properties are the greatest. Both chemical and microbiological transformation processes are responsible for cycling elements between water and sediments. (Author)

  9. Development of an expert system for the simulation model for casting metal substructure of a metal-ceramic crown design.

    Matin, Ivan; Hadzistevic, Miodrag; Vukelic, Djordje; Potran, Michal; Brajlih, Tomaz

    2017-07-01

    Nowadays, the integrated CAD/CAE systems are favored solutions for the design of simulation models for casting metal substructures of metal-ceramic crowns. The worldwide authors have used different approaches to solve the problems using an expert system. Despite substantial research progress in the design of experts systems for the simulation model design and manufacturing have insufficiently considered the specifics of casting in dentistry, especially the need for further CAD, RE, CAE for the estimation of casting parameters and the control of the casting machine. The novel expert system performs the following: CAD modeling of the simulation model for casting, fast modeling of gate design, CAD eligibility and cast ability check of the model, estimation and running of the program code for the casting machine, as well as manufacturing time reduction of the metal substructure. The authors propose an integration method using common data model approach, blackboard architecture, rule-based reasoning and iterative redesign method. Arithmetic mean roughness values was determinated with constant Gauss low-pass filter (cut-off length of 2.5mm) according to ISO 4287 using Mahr MARSURF PS1. Dimensional deviation between the designed model and manufactured cast was determined using the coordinate measuring machine Zeiss Contura G2 and GOM Inspect software. The ES allows for obtaining the castings derived roughness grade number N7. The dimensional deviation between the simulation model of the metal substructure and the manufactured cast is 0.018mm. The arithmetic mean roughness values measured on the casting substructure are from 1.935µm to 2.778µm. The realized developed expert system with the integrated database is fully applicable for the observed hardware and software. Values of the arithmetic mean roughness and dimensional deviation indicate that casting substructures are surface quality, which is more than enough and useful for direct porcelain veneering. The

  10. Process control for sheet-metal stamping process modeling, controller design and shop-floor implementation

    Lim, Yongseob; Ulsoy, A Galip

    2014-01-01

    Process Control for Sheet-Metal Stamping presents a comprehensive and structured approach to the design and implementation of controllers for the sheet metal stamping process. The use of process control for sheet-metal stamping greatly reduces defects in deep-drawn parts and can also yield large material savings from reduced scrap. Sheet-metal forming is a complex process and most often characterized by partial differential equations that are numerically solved using finite-element techniques. In this book, twenty years of academic research are reviewed and the resulting technology transitioned to the industrial environment. The sheet-metal stamping process is modeled in a manner suitable for multiple-input multiple-output control system design, with commercially available sensors and actuators. These models are then used to design adaptive controllers and real-time controller implementation is discussed. Finally, experimental results from actual shopfloor deployment are presented along with ideas for further...

  11. Infrared Spectroscopy of Metal Ion Complexes: Models for Metal Ligand Interactions and Solvation

    Duncan, Michael

    2006-03-01

    Weakly bound complexes of the form M^+-Lx (M=Fe, Ni, Co, etc.; L=CO2, C2H2, H2O, benzene, N2) are prepared in supersonic molecular beams by laser vaporization in a pulsed-nozzle cluster source. These species are mass analyzed and size-selected in a reflectron time-of-flight mass spectrometer. Clusters are photodissociated at infrared wavelengths with a Nd:YAG pumped infrared optical parametric oscillator/amplifier (OPO/OPA) laser or with a tunable infrared free-electron laser. M^+-(CO2)x complexes absorb near the free CO2 asymmetric stretch near 2349 cm-1 but with an interesting size dependent variation in the resonances. Small clusters have blue-shifted resonances, while larger complexes have additional bands due to surface CO2 molecules not attached to the metal. M^+(C2H2)n complexes absorb near the C-H stretches in acetylene, but resonances in metal complexes are red-shifted with repect to the isolated molecule. Ni^+ and Co^+ complexes with acetylene undergo intracluster cyclization reactions to form cyclobutadiene. Transition metal water complexes are studied in the O-H stretch region, and partial rotational structure can be measured. M^+(benzene) and M^+(benzene)2 ions (M=V, Ti, Al) represent half-sandwich and sandwich species, whose spectra are measured near the free benzene modes. These new IR spectra and their assignments will be discussed as well as other new IR spectra for similar complexes.

  12. Modeling hydrogen storage in boron-substituted graphene decorated with potassium metal atoms

    Tokarev, A

    2015-03-01

    Full Text Available Boron-substituted graphene decorated with potassium metal atoms was considered as a novel material for hydrogen storage. Density functional theory calculations were used to model key properties of the material, such as geometry, hydrogen packing...

  13. Reliability Modeling Development and Its Applications for Ceramic Capacitors with Base-Metal Electrodes (BMEs)

    Liu, Donhang

    2014-01-01

    This presentation includes a summary of NEPP-funded deliverables for the Base-Metal Electrodes (BMEs) capacitor task, development of a general reliability model for BME capacitors, and a summary and future work.

  14. Nitrile hydration by thiolate- and alkoxide-ligated Co-NHase analogues. Isolation of Co(III)-amidate and Co(III)-iminol intermediates.

    Swartz, Rodney D; Coggins, Michael K; Kaminsky, Werner; Kovacs, Julie A

    2011-03-23

    Nitrile hydratases (NHases) are thiolate-ligated Fe(III)- or Co(III)-containing enzymes, which convert nitriles to the corresponding amide under mild conditions. Proposed NHase mechanisms involve M(III)-NCR, M(III)-OH, M(III)-iminol, and M(III)-amide intermediates. There have been no reported crystallographically characterized examples of these key intermediates. Spectroscopic and kinetic data support the involvement of a M(III)-NCR intermediate. A H-bonding network facilitates this enzymatic reaction. Herein we describe two biomimetic Co(III)-NHase analogues that hydrate MeCN, and four crystallographically characterized NHase intermediate analogues, [Co(III)(S(Me2)N(4)(tren))(MeCN)](2+) (1), [Co(III)(S(Me2)N(4)(tren))(OH)](+) (3), [Co(III)(S(Me2)N(4)(tren))(NHC(O)CH(3))](+) (2), and [Co(III)(O(Me2)N(4)(tren))(NHC(OH)CH(3))](2+) (5). Iminol-bound 5 represents the first example of a Co(III)-iminol compound in any ligand environment. Kinetic parameters (k(1)(298 K) = 2.98(5) M(-1) s(-1), ΔH(‡) = 12.65(3) kcal/mol, ΔS(‡) = -14(7) e.u.) for nitrile hydration by 1 are reported, and the activation energy E(a) = 13.2 kcal/mol is compared with that (E(a) = 5.5 kcal/mol) of the NHase enzyme. A mechanism involving initial exchange of the bound MeCN for OH- is ruled out by the fact that nitrile exchange from 1 (k(ex)(300 K) = 7.3(1) × 10(-3) s(-1)) is 2 orders of magnitude slower than nitrile hydration, and that hydroxide bound 3 does not promote nitrile hydration. Reactivity of an analogue that incorporates an alkoxide as a mimic of the highly conserved NHase serine residue shows that this moiety facilitates nitrile hydration under milder conditions. Hydrogen-bonding to the alkoxide stabilizes a Co(III)-iminol intermediate. Comparison of the thiolate versus alkoxide intermediate structures shows that C≡N bond activation and C═O bond formation proceed further along the reaction coordinate when a thiolate is incorporated into the coordination sphere.

  15. Modelling heavy metals build-up on urban road surfaces for effective stormwater reuse strategy implementation

    Hong, Nian; Zhu, Panfeng; Liu, An

    2017-01-01

    Urban road stormwater is an alternative water resource to mitigate water shortage issues in the worldwide. Heavy metals deposited (build-up) on urban road surface can enter road stormwater runoff, undermining stormwater reuse safety. As heavy metal build-up loads perform high variabilities in terms of spatial distribution and is strongly influenced by surrounding land uses, it is essential to develop an approach to identify hot-spots where stormwater runoff could include high heavy metal concentrations and hence cannot be reused if it is not properly treated. This study developed a robust modelling approach to estimating heavy metal build-up loads on urban roads using land use fractions (representing percentages of land uses within a given area) by an artificial neural network (ANN) model technique. Based on the modelling results, a series of heavy metal load spatial distribution maps and a comprehensive ecological risk map were generated. These maps provided a visualization platform to identify priority areas where the stormwater can be safely reused. Additionally, these maps can be utilized as an urban land use planning tool in the context of effective stormwater reuse strategy implementation. - Highlights: • A model was developed to simulate heavy metal build-up loads on urban roads. • This model is based on artificial neural networks. • Land use fractions was used to model build-up loads on different particle sizes. • The maps of heavy metal spatial distribution and ecological risk were generated. • This model can be used for effective stormwater reuse strategy implementation. - Development of a robust modelling approach to mapping heavy metals build-up and their ecological risks for stormwater reuse safety.

  16. Modeling phytoextraction of heavy metals at multiply contaminated soils with hyperaccumulator plants

    Khodaverdiloo, Habib

    2009-01-01

    Soils and waters contaminated with heavy metals pose a major environmental and human health problem that needs an effective and affordable technological solution. Phytoextraction offers a reasonable technology which uses plants to extract the heavy metals from soils. However, the effectiveness of this new method needs to be demonstrated by means of mathematical modeling. The phytoextraction models also are needed to manage the contaminated soils. A thorough literature review indic...

  17. A model for the latent heat of melting in free standing metal nanoparticles

    Shin, Jeong-Heon; Deinert, Mark R.

    2014-01-01

    Nanoparticles of many metals are known to exhibit scale dependent latent heats of melting. Analytical models for this phenomenon have so far failed to completely capture the observed phenomena. Here we present a thermodynamic analysis for the melting of metal nanoparticles in terms of their internal energy and a scale dependent surface tension proposed by Tolman. The resulting model predicts the scale dependence of the latent heat of melting and is confirmed using published data for tin and aluminum

  18. Evaluation of trace metals bioavailability in Japanese river waters using DGT and a chemical equilibrium model.

    Han, Shuping; Naito, Wataru; Hanai, Yoshimichi; Masunaga, Shigeki

    2013-09-15

    To develop efficient and effective methods of assessing and managing the risk posed by metals to aquatic life, it is important to determine the effects of water chemistry on the bioavailability of metals in surface water. In this study, we employed the diffusive gradients in thin-films (DGT) to determine the bioavailability of metals (Ni, Cu, Zn, and Pb) in Japanese water systems. The DGT results were compared with a chemical equilibrium model (WHAM 7.0) calculation to examine its robustness and utility to predict dynamic metal speciation. The DGT measurements showed that biologically available fractions of metals in the rivers impacted by mine drainage and metal industries were relatively high compared with those in urban rivers. Comparison between the DGT results and the model calculation indicated good agreement for Zn. The model calculation concentrations for Ni and Cu were higher than the DGT concentrations at most sites. As for Pb, the model calculation depended on whether the precipitated iron(III) hydroxide or precipitated aluminum(III) hydroxide was assumed to have an active surface. Our results suggest that the use of WHAM 7.0 combined with the DGT method can predict bioavailable concentrations of most metals (except for Pb) with reasonable accuracy. Copyright © 2013. Published by Elsevier Ltd.

  19. Replication of surface features from a master model to an amorphous metallic article

    Johnson, William L.; Bakke, Eric; Peker, Atakan

    1999-01-01

    The surface features of an article are replicated by preparing a master model having a preselected surface feature thereon which is to be replicated, and replicating the preselected surface feature of the master model. The replication is accomplished by providing a piece of a bulk-solidifying amorphous metallic alloy, contacting the piece of the bulk-solidifying amorphous metallic alloy to the surface of the master model at an elevated replication temperature to transfer a negative copy of the preselected surface feature of the master model to the piece, and separating the piece having the negative copy of the preselected surface feature from the master model.

  20. Band model for d- and f-metals

    Koelling, D.D.

    1982-01-01

    The application of band theory to metallic systems with d- and f-orbitals in the valence and conduction bands is discussed. Because such an application pushes theory and technique to their limits, several important features are briefly recapitulated. Within the transition metal systems, the elemental systems are used to discuss the fundamental formalism being applied and the newer directions into more complex systems are mentioned. Here we focus more on anisotropic properties and Fermi surface properties. Within the f-orbital systems, the focus is more on Ce and its compounds because of current interest with a relatively brief discussion of the actinides. the point of view advanced, however, has its origins in actinide research

  1. Thermomechanics of hydrogen storage in metallic hydrides: modeling and analysis

    Roubíček, Tomáš; Tomassetti, G.

    2014-01-01

    Roč. 19, č. 7 (2014), s. 2313-2333 ISSN 1531-3492 R&D Projects: GA ČR GA201/09/0917 Institutional support: RVO:61388998 Keywords : metal-hydrid phase transformation * hydrogen diffusion * swelling Subject RIV: BA - General Mathematics Impact factor: 0.768, year: 2014 http://aimsciences.org/journals/pdfs.jsp?paperID=10195&mode=full

  2. Modelling current transfer to cathodes in metal halide plasmas

    Benilov, M S; Cunha, M D; Naidis, G V

    2005-01-01

    This work is concerned with investigation of the main features of current transfer to cathodes under conditions characteristic of metal halide (MH) lamps. It is found that the presence of MHs in the gas phase results in a small decrease of the cathode surface temperature and of the near-cathode voltage drop in the diffuse mode of current transfer; the range of stability of the diffuse mode expands. Effects caused by a variation of the work function of the cathode surface owing to formation of a monolayer of alkali metal atoms on the surface are studied for particular cases where the monolayer is composed of sodium or caesium. It is found that the formation of the sodium monolayer affects the diffuse mode of current transfer only moderately and in the same direction that the presence of metal atoms in the gas phase affects it. Formation of the caesium monolayer produces a dramatic effect: the cathode surface temperature decreases very strongly, the diffuse-mode current-voltage characteristic becomes N-S-shaped

  3. Modelling metal speciation in the Scheldt Estuary: Combining a flexible-resolution transport model with empirical functions

    Elskens, Marc [Vrije Universiteit Brussel, Analytical, Pleinlaan 2, BE-1050 Brussels (Belgium); Gourgue, Olivier [Université catholique de Louvain, Institute of Mechanics, Materials and Civil Engineering (IMMC), 4 Avenue G. Lemaître, bte L4.05.02, BE-1348 Louvain-la-Neuve (Belgium); Université catholique de Louvain, Georges Lemaître Centre for Earth and Climate Research (TECLIM), Place Louis Pasteur 2, bte L4.03.08, BE-1348 Louvain-la-Neuve (Belgium); Baeyens, Willy [Vrije Universiteit Brussel, Analytical, Pleinlaan 2, BE-1050 Brussels (Belgium); Chou, Lei [Université Libre de Bruxelles, Biogéochimie et Modélisation du Système Terre (BGéoSys) —Océanographie Chimique et Géochimie des Eaux, Campus de la Plaine —CP 208, Boulevard du Triomphe, BE-1050 Brussels (Belgium); Deleersnijder, Eric [Université catholique de Louvain, Institute of Mechanics, Materials and Civil Engineering (IMMC), 4 Avenue G. Lemaître, bte L4.05.02, BE-1348 Louvain-la-Neuve (Belgium); Université catholique de Louvain, Earth and Life Institute (ELI), Georges Lemaître Centre for Earth and Climate Research (TECLIM), Place Louis Pasteur 2, bte L4.03.08, BE-1348 Louvain-la-Neuve (Belgium); Leermakers, Martine [Vrije Universiteit Brussel, Analytical, Pleinlaan 2, BE-1050 Brussels (Belgium); and others

    2014-04-01

    Predicting metal concentrations in surface waters is an important step in the understanding and ultimately the assessment of the ecological risk associated with metal contamination. In terms of risk an essential piece of information is the accurate knowledge of the partitioning of the metals between the dissolved and particulate phases, as the former species are generally regarded as the most bioavailable and thus harmful form. As a first step towards the understanding and prediction of metal speciation in the Scheldt Estuary (Belgium, the Netherlands), we carried out a detailed analysis of a historical dataset covering the period 1982–2011. This study reports on the results for two selected metals: Cu and Cd. Data analysis revealed that both the total metal concentration and the metal partitioning coefficient (K{sub d}) could be predicted using relatively simple empirical functions of environmental variables such as salinity and suspended particulate matter concentration (SPM). The validity of these functions has been assessed by their application to salinity and SPM fields simulated by the hydro-environmental model SLIM. The high-resolution total and dissolved metal concentrations reconstructed using this approach, compared surprisingly well with an independent set of validation measurements. These first results from the combined mechanistic-empirical model approach suggest that it may be an interesting tool for risk assessment studies, e.g. to help identify conditions associated with elevated (dissolved) metal concentrations. - Highlights: • Empirical functions were designed for assessing metal speciation in estuarine water. • The empirical functions were implemented in the hydro-environmental model SLIM. • Validation was carried out in the Scheldt Estuary using historical data 1982–2011. • This combined mechanistic-empirical approach is useful for risk assessment.

  4. Model potential for the description of metal/organic interface states

    Armbrust, Nico; Schiller, Frederik; Güdde, Jens; Höfer, Ulrich

    2017-01-01

    We present an analytical one-dimensional model potential for the description of electronic interface states that form at the interface between a metal surface and flat-lying adlayers of π-conjugated organic molecules. The model utilizes graphene as a universal representation of these organic adlayers. It predicts the energy position of the interface state as well as the overlap of its wave function with the bulk metal without free fitting parameters. We show that the energy of the interface state depends systematically on the bond distance between the carbon backbone of the adayers and the metal. The general applicability and robustness of the model is demonstrated by a comparison of the calculated energies with numerous experimental results for a number of flat-lying organic molecules on different closed-packed metal surfaces that cover a large range of bond distances. PMID:28425444

  5. A computation model for the corrosion resistance of nanocrystalline zirconium metal

    Zhang Xiyan; Shi Minghua; Liu Nianfu; Wei Yiming; Li Cong; Qiu Shaoyu; Zhang Qiang; Zhang Pengcheng

    2007-01-01

    In this paper a computation model of corrosion rate-grain size of nanocrystalline and ultra-fine zirconium has been presented. The model is based on the Wagner's theory and the electron theory of solids. The conductivity, electronic mean free path and grain size of metal were considered. By this model, the corrosion rate of zirconium metal under different temperature was computed. The results show that the corrosion weight gain and rate constant of nanocrystalline zirconium is lower than that of zirconium with coarse grain size. And the corrosion rate constant and weight gain of nanocrystalline zirconium metal decrease with the decrease of grain size. So the refinement of grain size can remarkably improve the corrosion resistance of zirconium metal. (authors)

  6. Metal and proton toxicity to lake zooplankton: A chemical speciation based modelling approach

    Stockdale, Anthony; Tipping, Edward; Lofts, Stephen; Fott, Jan; Garmo, Øyvind A.; Hruska, Jakub; Keller, Bill; Löfgren, Stefan; Maberly, Stephen C.; Majer, Vladimir; Nierzwicki-Bauer, Sandra A.; Persson, Gunnar; Schartau, Ann-Kristin; Thackeray, Stephen J.

    2014-01-01

    The WHAM-F TOX model quantifies the combined toxic effects of protons and metal cations towards aquatic organisms through the toxicity function (F TOX ), a linear combination of the products of organism-bound cation and a toxic potency coefficient for each cation. We describe the application of the model to predict an observable ecological field variable, species richness of pelagic lake crustacean zooplankton, studied with respect to either acidification or the impacts of metals from smelters. The fitted results give toxic potencies increasing in the order H + TOX to relate combined toxic effects of protons and metal cations towards lake crustacean zooplankton. • The fitted results give toxic potencies increasing in the order H + TOX model has been applied to field data for pelagic lake crustacean zooplankton. The fitted results give metal toxic potencies increasing in the order H + < Al < Cu < Zn < Ni

  7. Spectroscopy, modeling and computation of metal chelate solubility in supercritical CO2

    Brennecke, J.F.; Stadtherr, M.A.

    1999-01-01

    The overall objectives of this project were to gain a fundamental understanding of the solubility and phase behavior of metal chelates in supercritical CO 2 . Extraction with CO 2 is an excellent way to remove organic compounds from soils, sludges and aqueous solutions, and recent research has demonstrated that, together with chelating agents, it is a viable way to remove metals, as well. In this project the authors sought to gain fundamental knowledge that is vital to computing phase behavior, and modeling and designing processes using CO 2 to separate organics and metal compounds from DOE mixed wastes. The overall program was a comprehensive one to measure, model and compute the solubility of metal chelate complexes in supercritical CO 2 and CO 2 /cosolvent mixtures. Through a combination of phase behavior measurements, spectroscopy and the development of a new computational technique, the authors have achieved a completely reliable way to model metal chelate solubility in supercritical CO 2 and CO 2 /co-contaminant mixtures. Thus, they can now design and optimize processes to extract metals from solid matrices using supercritical CO 2 , as an alternative to hazardous organic solvents that create their own environmental problems, even while helping in metals decontamination

  8. Model for H-, D- production by hydrogen backscattering from alkali and alkali/transition-metal surfaces

    Hiskes, J.R.; Schneider, P.J.

    1980-01-01

    A model for H - , D - production by energetic particles reflecting from metal surfaces is discussed. The model employs the energy and angular distribution data derived from the Marlowe code. The model is applied to particles incident normally upon Cs, Ni, and Cs/Ni surfaces

  9. The Simple Metals and New Models of the Interacting-Electron-Gas Type: I. Anomalous Plasmon Dispersion Relations in Heavy Alkali Metals

    Okuda, Takashi; Horio, Kohji; Ohmura, Yoshihiro; Mizuno, Yukio

    2018-06-01

    The well-known interacting-electron-gas model of metallic states is modified by replacing the Coulomb interaction by a truncated one to weaken the repulsive force between electrons at short distances. The new model is applied to the so-called simple metals and is found far superior to the old one. Most of the calculations are carried out successfully on the basis of the random-phase-approximation (RPA), which is known much too poor for the old familiar model. In the present paper the numerical value of the new parameter peculiar to the new model is determined systematically with the help of the observed plasmon spectrum for each metal.

  10. Numerical Modeling of Fiber-Reinforced Metal Matrix Composite Processing by the Liquid Route: Literature Contribution

    Lacoste, Eric; Arvieu, Corinne; Mantaux, Olivier

    2018-04-01

    One of the technologies used to produce metal matrix composites (MMCs) is liquid route processing. One solution is to inject a liquid metal under pressure or at constant rate through a fibrous preform. This foundry technique overcomes the problem of the wettability of ceramic fibers by liquid metal. The liquid route can also be used to produce semiproducts by coating a filament with a molten metal. These processes involve physical phenomena combined with mass and heat transfer and phase change. The phase change phenomena related to solidification and also to the melting of the metal during the process notably result in modifications to the permeability of porous media, in gaps in impregnation, in the appearance of defects (porosities), and in segregation in the final product. In this article, we provide a state-of-the-art review of numerical models and simulation developed to study these physical phenomena involved in MMC processing by the liquid route.

  11. A review of modelling the interaction between natural organic matter and metal cations

    Falck, W.E.

    1989-01-01

    This report reviews techniques available to model the interaction between natural organic matter (mainly fulvic and humic acids) and metal cations and protons. A comprehensive overview over the properties of natural organic matter is given and experimental techniques are presented briefly. Two major concepts of modelling have been identified: discrete ligand models and continuous distribution model. Different modelling approaches like Discrete Ligand Models (s.s.), Random-Structure Model, Affinity Spectra, Statistical Distribution Models, Continuous Stability Function Models and surface sorption models and their advantages/disadvantages are discussed. (author)

  12. Modelling of Ballistic Impact over a Ceramic-Metal Protection System

    Leandro Neckel

    2013-01-01

    Full Text Available The behavior of ceramic-metal protection against a projectile impact is modeled. The model takes into account the mass and velocity for each stage of the phenomenon. A former model was modified considering more realistic parameters such as geometries and deformation profile. To analyze the model, simulations on different parameters have been run. The impact results of different ballistic projectiles were simulated, and the movement was plotted. In addition, a deterministic simulation on the mechanical properties of the back metal plate properties was done.

  13. Application of Metamodels to Identification of Metallic Materials Models

    Pietrzyk, Maciej; Kusiak, Jan; Szeliga, Danuta; Rauch, Łukasz; Sztangret, Łukasz; Górecki, Grzegorz

    2016-01-01

    Improvement of the efficiency of the inverse analysis (IA) for various material tests was the objective of the paper. Flow stress models and microstructure evolution models of various complexity of mathematical formulation were considered. Different types of experiments were performed and the results were used for the identification of models. Sensitivity analysis was performed for all the models and the importance of parameters in these models was evaluated. Metamodels based on artificial ne...

  14. Model of liquid-metal splashing in the cathode spot of a vacuum arc discharge

    Gashkov, M. A.; Zubarev, N. M.; Zubareva, O. V.; Mesyats, G. A.; Uimanov, I. V.

    2016-01-01

    The formation of microjets is studied during the extrusion of a melted metal by the plasma pressure from craters formed on a cathode in a burning vacuum arc. An analytic model of liquid-metal splashing that includes two stages is proposed. At the first stage, the liquid motion has the axial symmetry and a liquid-metal wall surrounding the crater is formed. At the second stage, the axial symmetry is broken due to the development of the Plateau–Rayleigh instability in the upper part of the wall. The wall breakup process is shown to have a threshold. The minimal plasma pressure and the minimal electric current flowing through the crater required for obtaining the liquid-metal splashing regime are found. The basic spatial and temporal characteristics of the jet formation process are found using the analytic model.

  15. Simple Attenauation Models of Metallic Cables Suitable for G.fast Frequencies

    Pavel Lafata

    2015-01-01

    Full Text Available Recently, a new xDSL successor called G.fast, which can occupy frequencies up to 106 or 212~MHz, has been introduced in ITU-T G.9700 series of recommendations. Moreover, a new model of transmission characteristics suitable for various types of metallic cables has been designed and described as well. The model is based on 9 parameters specified for each type of metallic cable and can provide accurate estimations. However, its complexity together with the number of required parameters makes its practical application questionable, since the most important metallic cable characteristic, the attenuation, can be estimated using much simpler models. Therefore, two innovative attenuation models suitable for frequencies up to 250 MHz were designed and they will be introduced in this paper. The main motivation was to achieve an accurate approximation of attenuation character for various types of metallic cables, while maintaining low mathematical complexity and a number of necessary parameters. Both models were compared with attenuation characteristics measured for variety types of real metallic cables and also with other standard attenuation models. The results are included in this article as well.

  16. Volume dependence of the melting temperature for alkali metals with Debye's model

    Soma, T.; Kagaya, H.M.; Nishigaki, M.

    1983-01-01

    Using the volume dependence of the Grueneisen constant at higher temperatures, the volume effect on the melting temperature of alkali metals is studied by Lindeman's melting law and Debye's model. The obtained melting curve increases as a function of the compressed volume and shows the maximum of the melting point at the characteristic volume. The resultant data are qualitatively in agreement with the observed tendency for alkali metals. (author)

  17. Linen Fire as Biosorbent to Remove Heavy Metal Ions From Wastewater Modeling

    Ildar G. Shaikhiev

    2014-01-01

    The possibility of using linen fires – lnopererabotk i waste as a sorption material for the extraction of heavy metal ions from wastewater modeling. It is shown that treatment with acid solutions linen fires a low concentration increases the surface area of linen fires and thus sorption capacity for heavy metal ions. The values of the maximum sorption capacity ions Fe (III), Co (II), Ni (II) and Zn (II) under static and dynamic conditions. IR spectroscopy...

  18. Surface analysis of model systems: From a metal-graphite interface to an intermetallic catalyst

    Kwolek, Emma J. [Iowa State Univ., Ames, IA (United States)

    2016-10-25

    This thesis summarizes research completed on two different model systems. In the first system, we investigate the deposition of the elemental metal dysprosium on highly-oriented pyrolytic graphite (HOPG) and its resulting nucleation and growth. The goal of this research is to better understand the metal-carbon interactions that occur on HOPG and to apply those to an array of other carbon surfaces. This insight may prove beneficial to developing and using new materials for electronic applications, magnetic applications and catalysis.

  19. Modeling approaches of competitive sorption and transport of trace metals and metalloids in soils: a review.

    Selim, H M; Zhang, Hua

    2013-01-01

    Competition among various heavy metal species for available adsorption sites on soil matrix surfaces can enhance the mobility of contaminants in the soil environment. Accurate predictions of the fate and behavior of heavy metals in soils and geologic media requires the understanding of the underlying competitive-sorption and transport processes. In this review, we present equilibrium and kinetic models for competitive heavy metal sorption and transport in soils. Several examples are summarized to illustrate the impact of competing ions on the reactivities and mobility of heavy metals in the soil-water environment. We demonstrate that equilibrium Freundlich approaches can be extended to account for competitive sorption of cations and anions with the incorporation of competition coefficients associated with each reaction. Furthermore, retention models of the multiple-reaction type including the two-site nonlinear equilibrium-kinetic models and the concurrent- and consecutive-multireaction models were modified to describe commonly observed time-dependent behaviors of heavy metals in soils. We also show that equilibrium Langmuir and kinetic second-order models can be extended to simulate the competitive sorption and transport in soils, although the use of such models is limited due to their simplifying assumptions. A major drawback of the empirically based Freundlich and Langmuir approaches is that their associated parameters are specific for each soil. Alternatively, geochemical models that are based on ion-exchange and surface-complexation concepts are capable of quantifying the competitive behavior of several chemical species under a wide range of environmental conditions. Such geochemical models, however, are incapable of describing the time-dependent sorption behavior of heavy metal ions in competitive systems. Further research is needed to develop a general-purpose model based on physical and chemical mechanisms governing competitive sorption in soils. Copyright

  20. An orbital-overlap model for minimal work functions of cesiated metal surfaces

    Chou, Sharon H; Bargatin, Igor; Howe, Roger T; Voss, Johannes; Vojvodic, Aleksandra; Abild-Pedersen, Frank

    2012-01-01

    We introduce a model for the effect of cesium adsorbates on the work function of transition metal surfaces. The model builds on the classical point-dipole equation by adding exponential terms that characterize the degree of orbital overlap between the 6s states of neighboring cesium adsorbates and its effect on the strength and orientation of electric dipoles along the adsorbate-substrate interface. The new model improves upon earlier models in terms of agreement with the work function-coverage curves obtained via first-principles calculations based on density functional theory. All the cesiated metal surfaces have optimal coverages between 0.6 and 0.8 monolayers, in accordance with experimental data. Of all the cesiated metal surfaces that we have considered, tungsten has the lowest minimum work function, also in accordance with experiments.

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

    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.

  2. Complexation of metal ions with humic acid: charge neutralization model

    Kim, J.I.; Czerwinski, K.R.

    1995-01-01

    A number of different approaches are being used for describing the complexation equilibrium of actinide ions with humic or fulvic acid. The approach chosen and verified experimentally by Tu Muenchen will be discussed with notable examples from experiment. This approach is based on the conception that a given actinide ion is neutralized upon complexation with functional groups of humic or fulvic acid, e.g. carboxylic and phenolic groups, which are known as heterogeneously cross-linked polyelectrolytes. The photon energy transfer experiment with laser light excitation has shown that the actinide ion binding with the functional groups is certainly a chelation process accompanied by metal ion charge neutralization. This fact is in accordance with the experimental evidence of the postulated thermodynamic equilibrium reaction. The experimental results are found to be independent of origin of humic or fulvic acid and applicable for a broad range of pH. (authors). 23 refs., 7 figs., 1 tab

  3. Implementation of virtual models from sheet metal forming simulation into physical 3D colour models using 3D printing

    Junk, S.

    2016-08-01

    Today the methods of numerical simulation of sheet metal forming offer a great diversity of possibilities for optimization in product development and in process design. However, the results from simulation are only available as virtual models. Because there are any forming tools available during the early stages of product development, physical models that could serve to represent the virtual results are therefore lacking. Physical 3D-models can be created using 3D-printing and serve as an illustration and present a better understanding of the simulation results. In this way, the results from the simulation can be made more “comprehensible” within a development team. This paper presents the possibilities of 3D-colour printing with particular consideration of the requirements regarding the implementation of sheet metal forming simulation. Using concrete examples of sheet metal forming, the manufacturing of 3D colour models will be expounded upon on the basis of simulation results.

  4. Mott metal-insulator transition in the doped Hubbard-Holstein model

    Kurdestany, Jamshid Moradi; Satpathy, S.

    2017-08-01

    Motivated by the current interest in the understanding of the Mott insulators away from half-filling, observed in many perovskite oxides, we study the Mott metal-insulator transition in the doped Hubbard-Holstein model using the Hartree-Fock mean field theory. The Hubbard-Holstein model is the simplest model containing both the Coulomb and the electron-lattice interactions, which are important ingredients in the physics of the perovskite oxides. In contrast to the half-filled Hubbard model, which always results in a single phase (either metallic or insulating), our results show that away from half-filling, a mixed phase of metallic and insulating regions occurs. As the dopant concentration is increased, the metallic part progressively grows in volume, until it exceeds the percolation threshold, leading to percolative conduction. This happens above a critical dopant concentration δc, which, depending on the strength of the electron-lattice interaction, can be a significant fraction of unity. This means that the material could be insulating even for a substantial amount of doping, in contrast to the expectation that doped holes would destroy the insulating behavior of the half-filled Hubbard model. While effects of fluctuation beyond the mean field remain an open question, our results provide a starting point for the understanding of the density-driven metal-insulator transition observed in many complex oxides.

  5. Physical model of the contact resistivity of metal-graphene junctions

    Chaves, Ferney A.; Jiménez, David; Cummings, Aron W.; Roche, Stephan

    2014-01-01

    While graphene-based technology shows great promise for a variety of electronic applications, including radio-frequency devices, the resistance of the metal-graphene contact is a technological bottleneck for the realization of viable graphene electronics. One of the most important factors in determining the resistance of a metal-graphene junction is the contact resistivity. Despite the large number of experimental works that exist in the literature measuring the contact resistivity, a simple model of it is still lacking. In this paper, we present a comprehensive physical model for the contact resistivity of these junctions, based on the Bardeen Transfer Hamiltonian method. This model unveils the role played by different electrical and physical parameters in determining the specific contact resistivity, such as the chemical potential of interaction, the work metal-graphene function difference, and the insulator thickness between the metal and graphene. In addition, our model reveals that the contact resistivity is strongly dependent on the bias voltage across the metal-graphene junction. This model is applicable to a wide variety of graphene-based electronic devices and thus is useful for understanding how to optimize the contact resistance in these systems

  6. Modeling metal binding to soils: the role of natural organic matter.

    Gustafsson, Jon Petter; Pechová, Pavlina; Berggren, Dan

    2003-06-15

    The use of mechanistically based models to simulate the solution concentrations of heavy metals in soils is complicated by the presence of different sorbents that may bind metals. In this study, the binding of Zn, Pb, Cu, and Cd by 14 different Swedish soil samples was investigated. For 10 of the soils, it was found that the Stockholm Humic Model (SHM) was able to describe the acid-base characteristics, when using the concentrations of "active" humic substances and Al as fitting parameters. Two additional soils could be modeled when ion exchange to clay was also considered, using a component additivity approach. For dissolved Zn, Cd, Ca, and Mg reasonable model fits were produced when the metal-humic complexation parameters were identical for the 12 soils modeled. However, poor fits were obtained for Pb and Cu in Aquept B horizons. In two of the soil suspensions, the Lund A and Romfartuna Bhs, the calculated speciation agreed well with results obtained by using cation-exchange membranes. The results suggest that organic matter is an important sorbent for metals in many surface horizons of soils in temperate and boreal climates, and the necessity of properly accounting for the competition from Al in simulations of dissolved metal concentrations is stressed.

  7. Physical model of the contact resistivity of metal-graphene junctions

    Chaves, Ferney A., E-mail: ferneyalveiro.chaves@uab.cat; Jiménez, David [Departament d' Enginyeria Electrònica, Escola d' Enginyeria, Universitat Autònoma de Barcelona, Campus UAB, 08193 Bellaterra, Barcelona (Spain); Cummings, Aron W. [ICN2–Institut Català de Nanociència i Nanotecnologia, Campus UAB, 08193 Bellaterra, Barcelona (Spain); Roche, Stephan [ICN2–Institut Català de Nanociència i Nanotecnologia, Campus UAB, 08193 Bellaterra, Barcelona (Spain); ICREA, Institució Catalana de Recerca i Estudis Avançats, 08070 Barcelona (Spain)

    2014-04-28

    While graphene-based technology shows great promise for a variety of electronic applications, including radio-frequency devices, the resistance of the metal-graphene contact is a technological bottleneck for the realization of viable graphene electronics. One of the most important factors in determining the resistance of a metal-graphene junction is the contact resistivity. Despite the large number of experimental works that exist in the literature measuring the contact resistivity, a simple model of it is still lacking. In this paper, we present a comprehensive physical model for the contact resistivity of these junctions, based on the Bardeen Transfer Hamiltonian method. This model unveils the role played by different electrical and physical parameters in determining the specific contact resistivity, such as the chemical potential of interaction, the work metal-graphene function difference, and the insulator thickness between the metal and graphene. In addition, our model reveals that the contact resistivity is strongly dependent on the bias voltage across the metal-graphene junction. This model is applicable to a wide variety of graphene-based electronic devices and thus is useful for understanding how to optimize the contact resistance in these systems.

  8. Canonical Models of Geophysical and Astrophysical Flows: Turbulent Convection Experiments in Liquid Metals

    Adolfo Ribeiro

    2015-03-01

    Full Text Available Planets and stars are often capable of generating their own magnetic fields. This occurs through dynamo processes occurring via turbulent convective stirring of their respective molten metal-rich cores and plasma-based convection zones. Present-day numerical models of planetary and stellar dynamo action are not carried out using fluids properties that mimic the essential properties of liquid metals and plasmas (e.g., using fluids with thermal Prandtl numbers Pr < 1 and magnetic Prandtl numbers Pm ≪ 1. Metal dynamo simulations should become possible, though, within the next decade. In order then to understand the turbulent convection phenomena occurring in geophysical or astrophysical fluids and next-generation numerical models thereof, we present here canonical, end-member examples of thermally-driven convection in liquid gallium, first with no magnetic field or rotation present, then with the inclusion of a background magnetic field and then in a rotating system (without an imposed magnetic field. In doing so, we demonstrate the essential behaviors of convecting liquid metals that are necessary for building, as well as benchmarking, accurate, robust models of magnetohydrodynamic processes in Pm ≪  Pr < 1 geophysical and astrophysical systems. Our study results also show strong agreement between laboratory and numerical experiments, demonstrating that high resolution numerical simulations can be made capable of modeling the liquid metal convective turbulence needed in accurate next-generation dynamo models.

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

    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

  10. Friction modelling in sheet metal forming simulations: application and validation on an U-Bend product

    Sigvant, Mats; Hol, Johan; Chezan, Toni; van den Boogaard, Ton; Hora, P.

    2015-01-01

    The accuracy of sheet metal forming simulations strongly depends on, amongst others, friction modelling. The industrial standard is to use the Coulomb friction model with a constant coefficient of friction. However, it is known that the true friction conditions are dependent on the tribology system,

  11. A model for additive transport in metal halide lamps containing mercury and dysprosium tri-iodide

    Beks, M.L.; Haverlag, M.; Mullen, van der J.J.A.M.

    2008-01-01

    The distribution of additives in a metal halide lamp is examined through numerical modelling. A model for a lamp containing sodium iodide additives has been modified to study a discharge containing dysprosium tri-iodide salts. To study the complex chemistry the method of Gibbs minimization is used

  12. Metal-insulator transition and Frohlich conductivity in the Su-Schrieffer-Heeger model

    Michielsen, K.F L; de Raedt, H.A.

    1996-01-01

    A quantum molecular dynamics technique is used to study the single-particle density of states, Drude weight, optical conductivity and flux quantization in the Su-Schrieffer-Heeger (SSH) model. Our simulation data show that the SSH model has a metal-insulator transition away from half-filling. In the

  13. Application of Metamodels to Identification of Metallic Materials Models

    Maciej Pietrzyk

    2016-01-01

    Full Text Available Improvement of the efficiency of the inverse analysis (IA for various material tests was the objective of the paper. Flow stress models and microstructure evolution models of various complexity of mathematical formulation were considered. Different types of experiments were performed and the results were used for the identification of models. Sensitivity analysis was performed for all the models and the importance of parameters in these models was evaluated. Metamodels based on artificial neural network were proposed to simulate experiments in the inverse solution. Performed analysis has shown that significant decrease of the computing times could be achieved when metamodels substitute finite element model in the inverse analysis, which is the case in the identification of flow stress models. Application of metamodels gave good results for flow stress models based on closed form equations accounting for an influence of temperature, strain, and strain rate (4 coefficients and additionally for softening due to recrystallization (5 coefficients and for softening and saturation (7 coefficients. Good accuracy and high efficiency of the IA were confirmed. On the contrary, identification of microstructure evolution models, including phase transformation models, did not give noticeable reduction of the computing time.

  14. A surface science study of model catalysts : II metal-support interactions in Cu/SiO2 model catalysts

    Oetelaar, van den L.C.A.; Partridge, A.; Toussaint, S.L.G.; Flipse, C.F.J.; Brongersma, H.H.

    1998-01-01

    The thermal stability of wet-chemically prepared Cu/SiO2 model catalysts containing nanometer-sized Cu particles on silica model supports was studied upon heating in hydrogen and ultrahigh vacuum. The surface and interface phenomena that occur are determined by the metal-support interactions.

  15. Modeling of the metallic port in breast tissue expanders for photon radiotherapy.

    Yoon, Jihyung; Xie, Yibo; Heins, David; Zhang, Rui

    2018-03-30

    The purpose of this study was to model the metallic port in breast tissue expanders and to improve the accuracy of dose calculations in a commercial photon treatment planning system (TPS). The density of the model was determined by comparing TPS calculations and ion chamber (IC) measurements. The model was further validated and compared with two widely used clinical models by using a simplified anthropomorphic phantom and thermoluminescent dosimeters (TLD) measurements. Dose perturbations and target coverage for a single postmastectomy radiotherapy (PMRT) patient were also evaluated. The dimensions of the metallic port model were determined to be 1.75 cm in diameter and 5 mm in thickness. The density of the port was adjusted to be 7.5 g/cm 3 which minimized the differences between IC measurements and TPS calculations. Using the simplified anthropomorphic phantom, we found the TPS calculated point doses based on the new model were in agreement with TLD measurements within 5.0% and were more accurate than doses calculated based on the clinical models. Based on the photon treatment plans for a real patient, we found that the metallic port has a negligible dosimetric impact on chest wall, while the port introduced significant dose shadow in skin area. The current clinical port models either overestimate or underestimate the attenuation from the metallic port, and the dose perturbation depends on the plan and the model in a complex way. TPS calculations based on our model of the metallic port showed good agreement with measurements for all cases. This new model could improve the accuracy of dose calculations for PMRT patients who have temporary tissue expanders implanted during radiotherapy and could potentially reduce the risk of complications after the treatment. © 2018 The Authors. Journal of Applied Clinical Medical Physics published by Wiley Periodicals, Inc. on behalf of American Association of Physicists in Medicine.

  16. Bayesian inference and model comparison for metallic fatigue data

    Babuška, Ivo

    2016-02-23

    In this work, we present a statistical treatment of stress-life (S-N) data drawn from a collection of records of fatigue experiments that were performed on 75S-T6 aluminum alloys. Our main objective is to predict the fatigue life of materials by providing a systematic approach to model calibration, model selection and model ranking with reference to S-N data. To this purpose, we consider fatigue-limit models and random fatigue-limit models that are specially designed to allow the treatment of the run-outs (right-censored data). We first fit the models to the data by maximum likelihood methods and estimate the quantiles of the life distribution of the alloy specimen. To assess the robustness of the estimation of the quantile functions, we obtain bootstrap confidence bands by stratified resampling with respect to the cycle ratio. We then compare and rank the models by classical measures of fit based on information criteria. We also consider a Bayesian approach that provides, under the prior distribution of the model parameters selected by the user, their simulation-based posterior distributions. We implement and apply Bayesian model comparison methods, such as Bayes factor ranking and predictive information criteria based on cross-validation techniques under various a priori scenarios.

  17. Bayesian inference and model comparison for metallic fatigue data

    Babuška, Ivo; Sawlan, Zaid A; Scavino, Marco; Szabó , Barna; Tempone, Raul

    2016-01-01

    In this work, we present a statistical treatment of stress-life (S-N) data drawn from a collection of records of fatigue experiments that were performed on 75S-T6 aluminum alloys. Our main objective is to predict the fatigue life of materials by providing a systematic approach to model calibration, model selection and model ranking with reference to S-N data. To this purpose, we consider fatigue-limit models and random fatigue-limit models that are specially designed to allow the treatment of the run-outs (right-censored data). We first fit the models to the data by maximum likelihood methods and estimate the quantiles of the life distribution of the alloy specimen. To assess the robustness of the estimation of the quantile functions, we obtain bootstrap confidence bands by stratified resampling with respect to the cycle ratio. We then compare and rank the models by classical measures of fit based on information criteria. We also consider a Bayesian approach that provides, under the prior distribution of the model parameters selected by the user, their simulation-based posterior distributions. We implement and apply Bayesian model comparison methods, such as Bayes factor ranking and predictive information criteria based on cross-validation techniques under various a priori scenarios.

  18. Bayesian inference and model comparison for metallic fatigue data

    Babuska, Ivo

    2016-01-06

    In this work, we present a statistical treatment of stress-life (S-N) data drawn from a collection of records of fatigue experiments that were performed on 75S-T6 aluminum alloys. Our main objective is to predict the fatigue life of materials by providing a systematic approach to model calibration, model selection and model ranking with reference to S-N data. To this purpose, we consider fatigue-limit models and random fatigue-limit models that are specially designed to allow the treatment of the run-outs (right-censored data). We first fit the models to the data by maximum likelihood methods and estimate the quantiles of the life distribution of the alloy specimen. We then compare and rank the models by classical measures of fit based on information criteria. We also consider a Bayesian approach that provides, under the prior distribution of the model parameters selected by the user, their simulation-based posterior distributions.

  19. Model for lattice dynamics of hexagonal close packed metals

    Singh, R K [Tata Inst. of Fundamental Research, Bombay (India); Kumar, S [Meerut Coll. (India). Dept. of Physics

    1977-11-19

    A lattice dynamical model, which satisfies the requirements of translational invariance as well as the static equilibrium of hexagonal close packed lattice, has been proposed and applied to study the phonon dispersion relations in magnesium. The results revealed by this model have been claimed to be better than earlier ones.

  20. A Computationally-Efficient Numerical Model to Characterize the Noise Behavior of Metal-Framed Walls

    Arun Arjunan

    2015-08-01

    Full Text Available Architects, designers, and engineers are making great efforts to design acoustically-efficient metal-framed walls, minimizing acoustic bridging. Therefore, efficient simulation models to predict the acoustic insulation complying with ISO 10140 are needed at a design stage. In order to achieve this, a numerical model consisting of two fluid-filled reverberation chambers, partitioned using a metal-framed wall, is to be simulated at one-third-octaves. This produces a large simulation model consisting of several millions of nodes and elements. Therefore, efficient meshing procedures are necessary to obtain better solution times and to effectively utilise computational resources. Such models should also demonstrate effective Fluid-Structure Interaction (FSI along with acoustic-fluid coupling to simulate a realistic scenario. In this contribution, the development of a finite element frequency-dependent mesh model that can characterize the sound insulation of metal-framed walls is presented. Preliminary results on the application of the proposed model to study the geometric contribution of stud frames on the overall acoustic performance of metal-framed walls are also presented. It is considered that the presented numerical model can be used to effectively visualize the noise behaviour of advanced materials and multi-material structures.

  1. Comparisons of friction models in bulk metal forming

    Tan, Xincai

    2002-01-01

    A friction model is one of the key input boundary conditions in finite element simulations. It is said that the friction model plays an important role in controlling the accuracy of necessary output results predicted. Among the various friction models, which one is of higher accuracy is still...... unknown and controversial. In this paper, finite element analyses applying five different friction models to experiments of upsetting of AA 6082 lubricated with four lubricants are presented. Frictional parameter values are determined by fitness of data of friction area ratio from finite element analysis...... to experimental results. It is found that calibration curves of the friction area ratio for all of the five chosen friction models used in the finite element simulation do fit the experimental results. Usually, calbration curves of the friction area ratio are more sensitive to friction at the tool...

  2. Modeling the thermodynamic response of metallic first walls

    Merrill, B.J.; Jones, J.L.

    1982-01-01

    The first wall material of a fusion device must have a high resistance to the erosion resulting from plasma disruptions. This erosion is a consequence of melting and surface vaporization produced by the energy deposition of the disrupting plasma. Predicting the extent of erosion has been the subject of various investigations, and as a result, the thermal modeling has evolved to include material melting, kinetics of surface evaporation, vaporized material transport, and plasma-vaporized material interactions. The significance of plasma-vapor interaction has yet to be fully resolved. The model presented by Hassanein suggests that the vapor attenuates the plasma ions, thereby shielding the wall surface and reducing the extent of vaporization. The erosion model developed by EG and G Idaho, Inc., has been extended to include a detailed model for plasma-vaporized material interaction. This paper presents the model, as well as predictions for plasma, vaporized material and first wall conditions during a disruption

  3. Modeling film uniformity and symmetry in ionized metal physical vapor deposition with cylindrical targets

    Lu Junqing; Yang Lin; Yoon, Jae Hong; Cho, Tong Yul; Tao Guoqing

    2008-01-01

    Severe asymmetry of the metal deposits on the trench sidewalls occurs near the wafer edge during low pressure ionized metal physical vapor deposition of Cu seed layer for microprocessor interconnects. To investigate this process and mitigate the asymmetry, an analytical view factor model based on the analogy between metal sputtering and diffuse thermal radiation was constructed to investigate deposition uniformity and symmetry for cylindrical target sputtering in low pressure (below 0.1 Pa) ionized Cu physical vapor deposition. The model predictions indicate that as the distance from the cylindrical target to wafer increases, the metal film thickness becomes more uniform across the wafer and the asymmetry of the metal deposits at the wafer edge increases significantly. These trends are similar to those for planar targets. To minimize the asymmetry, the height of the cylindrical target should be kept at a minimum. For cylindrical targets, the outward-facing sidewall of the trench could receive more direct Cu fluxes than the inward-facing one when the target to wafer distance is short. The predictions also indicate that increasing the diameter of the cylindrical target could significantly reduce the asymmetry in metal deposits at the wafer edge and make the film thickness more uniform across the wafer

  4. A strain-mediated corrosion model for bioabsorbable metallic stents.

    Galvin, E; O'Brien, D; Cummins, C; Mac Donald, B J; Lally, C

    2017-06-01

    This paper presents a strain-mediated phenomenological corrosion model, based on the discrete finite element modelling method which was developed for use with the ANSYS Implicit finite element code. The corrosion model was calibrated from experimental data and used to simulate the corrosion performance of a WE43 magnesium alloy stent. The model was found to be capable of predicting the experimentally observed plastic strain-mediated mass loss profile. The non-linear plastic strain model, extrapolated from the experimental data, was also found to adequately capture the corrosion-induced reduction in the radial stiffness of the stent over time. The model developed will help direct future design efforts towards the minimisation of plastic strain during device manufacture, deployment and in-service, in order to reduce corrosion rates and prolong the mechanical integrity of magnesium devices. The need for corrosion models that explore the interaction of strain with corrosion damage has been recognised as one of the current challenges in degradable material modelling (Gastaldi et al., 2011). A finite element based plastic strain-mediated phenomenological corrosion model was developed in this work and was calibrated based on the results of the corrosion experiments. It was found to be capable of predicting the experimentally observed plastic strain-mediated mass loss profile and the corrosion-induced reduction in the radial stiffness of the stent over time. To the author's knowledge, the results presented here represent the first experimental calibration of a plastic strain-mediated corrosion model of a corroding magnesium stent. Copyright © 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

  5. Modeling of Melting and Resolidification in Domain of Metal Film Subjected to a Laser Pulse

    Majchrzak E.

    2016-03-01

    Full Text Available Thermal processes in domain of thin metal film subjected to a strong laser pulse are discussed. The heating of domain considered causes the melting and next (after the end of beam impact the resolidification of metal superficial layer. The laser action (a time dependent bell-type function is taken into account by the introduction of internal heat source in the energy equation describing the heat transfer in domain of metal film. Taking into account the extremely short duration, extreme temperature gradients and very small geometrical dimensions of the domain considered, the mathematical model of the process is based on the dual phase lag equation supplemented by the suitable boundary-initial conditions. To model the phase transitions the artificial mushy zone is introduced. At the stage of numerical modeling the Control Volume Method is used. The examples of computations are also presented.

  6. Modeling impurity-assisted chain creation in noble-metal break junctions

    Di Napoli, S; Thiess, A; Blügel, S; Mokrousov, Y

    2012-01-01

    In this work we present the generalization of the model for chain formation in break junctions, introduced by Thiess et al (2008 Nano Lett. 8 2144), to zigzag transition-metal chains with s and p impurities. We apply this extended model to study the producibility trends for noble-metal chains with impurities, often present in break junction experiments, namely, Cu, Ag and Au chains with H, C, O and N adatoms. Providing the material-specific parameters for our model from systematic full-potential linearized augmented plane-wave first-principles calculations, we find that the presence of such impurities crucially affects the binding properties of the noble-metal chains. We reveal that both the impurity-induced bond strengthening and the formation of zigzag bonds can lead to a significantly enhanced probability for chain formation in break junctions. (paper)

  7. Modeling of Metal Structure Corrosion Damage: A State of the Art Report

    Francesco Portioli

    2010-07-01

    Full Text Available The durability of metal structures is strongly influenced by damage due to atmospheric corrosion, whose control is a key aspect for design and maintenance of both new constructions and historical buildings. Nevertheless, only general provisions are given in European codes to prevent the effects of corrosion during the lifetime of metal structures. In particular, design guidelines such as Eurocode 3 do not provide models for the evaluation of corrosion depth that are able to predict the rate of thickness loss as a function of different influencing parameters. In this paper, the modeling approaches of atmospheric corrosion damage of metal structures, which are available in both ISO standards and the literature, are presented. A comparison among selected degradation models is shown in order to evaluate the possibility of developing a general approach to the evaluation of thickness loss due to corrosion.

  8. Heavy Metal Exposure and Metabolic Syndrome: Evidence from Human and Model System Studies.

    Planchart, Antonio; Green, Adrian; Hoyo, Cathrine; Mattingly, Carolyn J

    2018-03-01

    Metabolic syndrome (MS) describes the co-occurrence of conditions that increase one's risk for heart disease and other disorders such as diabetes and stroke. The worldwide increase in the prevalence of MS cannot be fully explained by lifestyle factors such as sedentary behavior and caloric intake alone. Environmental exposures, such as heavy metals, have been implicated, but results are conflicting and possible mechanisms remain unclear. To assess recent progress in determining a possible role between heavy metal exposure and MS, we reviewed epidemiological and model system data for cadmium (Cd), lead (Pb), and mercury (Hg) from the last decade. Data from 36 epidemiological studies involving 17 unique countries/regions and 13 studies leveraging model systems are included in this review. Epidemiological and model system studies support a possible association between heavy metal exposure and MS or comorbid conditions; however, results remain conflicting. Epidemiological studies were predominantly cross-sectional and collectively, they highlight a global interest in this question and reveal evidence of differential susceptibility by sex and age to heavy metal exposures. In vivo studies in rats and mice and in vitro cell-based assays provide insights into potential mechanisms of action relevant to MS including altered regulation of lipid and glucose homeostasis, adipogenesis, and oxidative stress. Heavy metal exposure may contribute to MS or comorbid conditions; however, available data are conflicting. Causal inference remains challenging as epidemiological data are largely cross-sectional; and variation in study design, including samples used for heavy metal measurements, age of subjects at which MS outcomes are measured; the scope and treatment of confounding factors; and the population demographics vary widely. Prospective studies, standardization or increased consistency across study designs and reporting, and consideration of molecular mechanisms informed by model

  9. Probabilistic Modeling and Simulation of Metal Fatigue Life Prediction

    Heffern, Thomas

    2002-01-01

    ...% FLE The work of this thesis was to investigate the probability distributions of test data taken for aluminum 7050-T745 1, and to attempt to develop a probability based model from the variation...

  10. Modeling Adsorption Kinetics (Bio-remediation of Heavy Metal Contaminated Water)

    McCarthy, Chris

    My talk will focus on modeling the kinetics of the adsorption and filtering process using differential equations, stochastic methods, and recursive functions. The models have been developed in support of our interdisciplinary lab group which is conducting research into bio-remediation of heavy metal contaminated water via filtration through biomass such as spent tea leaves. The spent tea leaves are available in large quantities as a result of the industrial production of tea beverages. The heavy metals bond with the surfaces of the tea leaves (adsorption). Funding: CUNY Collaborative Incentive Research Grant.

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

    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...

  12. Numerical Modelling of Metal-Elastomer Spring Nonlinear Response for Low-Rate Deformations

    Sikora Wojciech

    2018-03-01

    Full Text Available Advanced knowledge of mechanical characteristics of metal-elastomer springs is useful in their design process and selection. It can also be used in simulating dynamics of machine where such elements are utilized. Therefore this paper presents a procedure for preparing and executing FEM modelling of a single metal-elastomer spring, also called Neidhart’s spring, for low-rate deformations. Elastomer elements were made of SBR rubber of two hardness values: 50°Sh and 70°Sh. For the description of material behaviour the Bergström-Boyce model has been used.

  13. Modeling the degradation of a metallic waste form intended for geologic disposal

    Bauer, T.H.; Morris, E.E.

    2007-01-01

    Nuclear reactors operating with metallic fuels have led to development of robust metallic waste forms intended to immobilize hazardous constituents in oxidizing environments. Release data from a wide range of tests where small waste form samples have been immersed in a variety of oxidizing solutions have been analyzed and fit to a mechanistically-derived 'logarithmic growth' form for waste form degradation. A bounding model is described which plausibly extrapolates these fits to long-term degradation in a geologic repository. The resulting empirically-fit degradation model includes dependence on solution pH, temperature, and chloride concentration as well as plausible estimates of statistical uncertainty. (authors)

  14. Comparison of void strengthening in fcc and bcc metals: Large-scale atomic-level modelling

    Osetsky, Yu.N.; Bacon, D.J.

    2005-01-01

    Strengthening due to voids can be a significant radiation effect in metals. Treatment of this by elasticity theory of dislocations is difficult when atomic structure of the obstacle and dislocation is influential. In this paper, we report results of large-scale atomic-level modelling of edge dislocation-void interaction in fcc (copper) and bcc (iron) metals. Voids of up to 5 nm diameter were studied over the temperature range from 0 to 600 K. We demonstrate that atomistic modelling is able to reveal important effects, which are beyond the continuum approach. Some arise from features of the dislocation core and crystal structure, others involve dislocation climb and temperature effects

  15. Research on NC laser combined cutting optimization model of sheet metal parts

    Wu, Z. Y.; Zhang, Y. L.; Li, L.; Wu, L. H.; Liu, N. B.

    2017-09-01

    The optimization problem for NC laser combined cutting of sheet metal parts was taken as the research object in this paper. The problem included two contents: combined packing optimization and combined cutting path optimization. In the problem of combined packing optimization, the method of “genetic algorithm + gravity center NFP + geometric transformation” was used to optimize the packing of sheet metal parts. In the problem of combined cutting path optimization, the mathematical model of cutting path optimization was established based on the parts cutting constraint rules of internal contour priority and cross cutting. The model played an important role in the optimization calculation of NC laser combined cutting.

  16. A planar model study of creep in metal matrix composites with misaligned short fibres

    Sørensen, N.J.

    1993-01-01

    The effect of fibre misalignment on the creep behaviour of metal matrix composites is modelled, including hardening behaviour (stage 1), dynamic recovery and steady state creep (stage 2) of the matrix material, using an internal variable constitutive model for the creep behaviour of the metal...... matrix. Numerical plane strain results in terms of average properties and detailed local deformation behaviour up to large strains are needed to show effects of fibre misalignment on the development of inelastic strains and the resulting over-all creep resistance of the material. The creep resistance...

  17. Metal hydride heat pump engineering demonstration and evaluation model

    Lynch, Franklin E.

    1993-01-01

    Future generations of portable life support systems (PLSS's) for space suites (extravehicular mobility units or EMU's) may require regenerable nonventing thermal sinks (RNTS's). For purposes of mobility, a PLSS must be as light and compact as possible. Previous venting PLSS's have employed water sublimators to reject metabolic and equipment heat from EMU's. It is desirable for long-duration future space missions to minimize the use of water and other consumables that need to be periodically resupplied. The emission of water vapor also interferes with some types of instrumentation that might be used in future space exploration. The test article is a type of RNTS based on a metal hydride heat pump (MHHP). The task of reservicing EMU's after use must be made less demanding in terms of time, procedures, and equipment. The capability for quick turnaround post-EVA servicing (30 minutes) is a challenging requirement for many of the RNTS options. The MHHP is a very simple option that can be regenerated in the airlock within the 30 minute limit by the application of a heating source and a cooling sink. In addition, advanced PLSS's must provide a greater degree of automatic control, relieving astronauts of the need to manually adjust temperatures in their liquid cooled ventilation garments (LCVG's). The MHHP includes automatic coolant controls with the ability to follow thermal load swings from minimum to maximum in seconds. The MHHP includes a coolant loop subsystem with pump and controls, regeneration equipment for post-EVA servicing, and a PC-based data acquisition and control system (DACS).

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

    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.

  19. Modelling heavy metals build-up on urban road surfaces for effective stormwater reuse strategy implementation.

    Hong, Nian; Zhu, Panfeng; Liu, An

    2017-12-01

    Urban road stormwater is an alternative water resource to mitigate water shortage issues in the worldwide. Heavy metals deposited (build-up) on urban road surface can enter road stormwater runoff, undermining stormwater reuse safety. As heavy metal build-up loads perform high variabilities in terms of spatial distribution and is strongly influenced by surrounding land uses, it is essential to develop an approach to identify hot-spots where stormwater runoff could include high heavy metal concentrations and hence cannot be reused if it is not properly treated. This study developed a robust modelling approach to estimating heavy metal build-up loads on urban roads using land use fractions (representing percentages of land uses within a given area) by an artificial neural network (ANN) model technique. Based on the modelling results, a series of heavy metal load spatial distribution maps and a comprehensive ecological risk map were generated. These maps provided a visualization platform to identify priority areas where the stormwater can be safely reused. Additionally, these maps can be utilized as an urban land use planning tool in the context of effective stormwater reuse strategy implementation. Copyright © 2017 Elsevier Ltd. All rights reserved.

  20. Modeling of liquid-metal corrosion/deposition in a fusion reactor blanket

    Malang, S.; Smith, D.L.

    1984-04-01

    A model has been developed for the investigation of the liquid-metal corrosion and the corrosion product transport in a liquid-metal-cooled fusion reactor blanket. The model describes the two-dimensional transport of wall material in the liquid-metal flow and is based on the following assumptions: (1) parallel flow in a straight circular tube; (2) transport of wall material perpendicular to the flow direction by diffusion and turbulent exchange; in flow direction by the flow motion only; (3) magnetic field causes uniform velocity profile with thin boundary layer and suppresses turbulent mass exchange; and (4) liquid metal at the interface is saturated with wall material. A computer code based on this model has been used to analyze the corrosion of ferritic steel by lithium lead and the deposition of wall material in the cooler part of a loop. Three cases have been investigated: (1) ANL forced convection corrosion experiment (without magnetic field); (2) corrosion in the MARS liquid-metal-cooled blanket (with magnetic field); and (3) deposition of wall material in the corrosion product cleanup system of the MARS blanket loop

  1. Electronic properties of large metal clusters in Jellium and pseudo-jellium models

    Catara, F.; Van Giai, N.; Chomaz, P.

    1994-08-01

    The energy-density functional approach and jellium-like models are used to examine two important electronic properties of metal (Li, Na, K) clusters: their shell and supershell structures, and the behaviour of plasmon energies with increasing cluster sizes. A comparative study is made between predictions of the usual jellium model and those of the pseudo-jellium model where pseudo-Hamiltonians are used. (authors) 10 figs., 5 tabs., 16 refs

  2. modelling of responses from orthogonal metal cutting of mild steel

    user

    technical sciences which are shaped by local operating conditions. ... Three different tool types namely, HSS, tungsten carbide and carbide ... procedure indicated that a tape rule model Fat Max Blade. Armor 35' ... Carbon, C. 0.30 – 0.59% ... Block is Mild Steel x carbide. Runs. Cutting Speed. Feed Rate. Depth of Cut. 1. 250.

  3. Modeling of thermal explosion under pressure in metal ceramic systems

    Shapiro, M.; Dudko, V.; Skachek, B.; Matvienko, A.; Gotman, I.; Gutmanas, E.Y.

    1998-01-01

    The process of reactive in situ synthesis of dense ceramic matrix composites in Ti-B-C, Ti-B-N, Ti-Si-N systems is modeled. These ceramics are fabricated on the basis of compacted blends of ceramic powders, namely Ti-B 4 C and/or Ti-BN. The objectives of the project are to identify and investigate the optimal thermal conditions preferable for production of fully dense ceramic matrix composites. Towards this goal heat transfer and combustion in dense and porous ceramic blends are investigated during monotonous heating at a constant rate. This process is modeled using a heat transfer-combustion model with kinetic parameters determined from the differential thermal analysis of the experimental data. The kinetic burning parameters and the model developed are further used to describe the thermal explosion synthesis in a restrained die under pressure. It is shown that heat removal from the reaction zone affects the combustion process and the final phase composition

  4. Modeling of electrochemical hydrogen storage in metal hydride electrodes

    Ledovskikh, A.; Danilov, D.; Vermeulen, P.; Notten, P.H.L.

    2010-01-01

    The recently presented Electrochemical Kinetic Model (EKM), describing the electrochemical hydrogen storage in hydride-forming materials, has been extended by the description of the solid/electrolyte interface, i.e. the charge transfer kinetics and electrical double layer charging. A complete set of

  5. Modeling of electrochemical hydrogen storage in metal hydride electrodes

    Ledovskikh, A.; Danilov, D.; Vermeulen, P.; Notten, P.H.L.

    2010-01-01

    The recently presented electrochemical kinetic model, describing the electrochemical hydrogen storage in hydride-forming materials, was extended by the description of the solid/electrolyte interface, i.e., the charge-transfer kinetics and electrical double-layer charging. A complete set of equations

  6. Modelling of convection during solidification of metal and alloys

    Unknown

    material parameters on double-diffusive convection is illustrated through comparative study of ... In the majority of the cases, the transition from liquid to solid takes place in the ... The role of mush model on macrosegregation is examined through ..... flow field through the resistance of the mushy phase only. The specific role ...

  7. Metal cluster fission: jellium model and Molecular dynamics simulations

    Lyalin, Andrey G.; Obolensky, Oleg I.; Solov'yov, Ilia

    2004-01-01

    Fission of doubly charged sodium clusters is studied using the open-shell two-center deformed jellium model approximation and it ab initio molecular dynamic approach accounting for all electrons in the system. Results of calculations of fission reactions Na_10^2+ --> Na_7^+ + Na_3^+ and Na_18...

  8. Fuzzy logic modeling of bioaccumulation pattern of metals in coastal biota of Ondo State, Nigeria.

    Agunbiade, Foluso O; Olu-Owolabi, Bamidele I; Adebowale, Kayode O

    2012-01-01

    The accumulation patterns of ten metals in tissues of plant, Eichornia crassipes, and fishes, Hydrocynus forskahlii and Oreochromis mossambicus, were modeled with simple fuzzy classification (SFC) to assess toxic effects of anthropogenic activities on the coastal biota. The plant sample was separated into root, stem, and leaves and the fishes into bones, internal tissues, and muscles. They were analyzed for As, Cd, Cr, Cu, Ni, Pb, V, Fe, Mn, and Zn after wet oxidation of their dried samples. The results were converted into membership functions of five accumulation classes and aggregated with SFC. The classification results showed that there was no metal accumulation in the plant parts while the fishes were classified into low accumulation category. The internal tissues of the fishes had higher metal accumulation than the other parts. Generally, Fe and Mn had highest concentrations in the biota but are natural to the area and may not constitute significant risk. Cr had the highest transfer and accumulation from the coastal water into the aquatic lives and may be indicative of risk prone system being a toxic metal. Metal contaminations in the zone had not significantly accumulated in the biota making them less prone to risk associated with metal accumulation.

  9. Determination of the Number of Fixture Locating Points for Sheet Metal By Grey Model

    Yang Bo

    2017-01-01

    Full Text Available In the process of the traditional fixture design for sheet metal part based on the "N-2-1" locating principle, the number of fixture locating points is determined by trial and error or the experience of the designer. To that end, a new design method based on grey theory is proposed to determine the number of sheet metal fixture locating points in this paper. Firstly, the training sample set is generated by Latin hypercube sampling (LHS and finite element analysis (FEA. Secondly, the GM(1, 1 grey model is constructed based on the established training sample set to approximate the mapping relationship between the number of fixture locating points and the concerned sheet metal maximum deformation. Thirdly, the final number of fixture locating points for sheet metal can be inversely calculated under the allowable maximum deformation. Finally, a sheet metal case is conducted and the results indicate that the proposed approach is effective and efficient in determining the number of fixture locating points for sheet metal.

  10. Research on geometrical model and mechanism for metal deformation based on plastic flow

    An, H P; Li, X; Rui, Z Y

    2015-01-01

    Starting with general conditions of metal plastic deformation, it analyses the relation between the percentage spread and geometric parameters of a forming body with typical machining process are studied. A geometrical model of deforming metal is set up according to the characteristic of a flowing metal particle. Starting from experimental results, the effect of technological parameters and friction between workpiece and dies on plastic deformation of a material were studied and a slippage deformation model of mass points within the material was proposed. Finally, the computing methods for strain and deformation energy and temperature rise are derived from homogeneous deformation. The results can be used to select technical parameters and compute physical quantities such as strain, deformation energy, and temperature rise. (paper)

  11. Recent improvements in modelling fission gas release and rod deformation on metallic fuel in LMR

    Hwang, Woan; Lee, Byoung-Oon; Kim, Young Jin

    2000-01-01

    Metallic fuel design is a key feature to assure LMR core safety goals. To date, a large effort has been devoted to the development of the MACSIS code for metallic fuel rod design and the evaluation of operational limits under irradiation conditions. The updated models of fission gas release, fuel core swelling, and rod deformation are incorporated into the correspondence routines in MACSIS MOD1. The MACSIS MOD1 which is a new version of MACSIS, has been partly benchmarked on FGR, fuel swelling and rod deformation comparing with the results of U-Zr and U-Pu-Zr metal fuels irradiated in LMRs. The MACSIS MOD1 predicts, relatively well, the absolute magnitudes and trends of the gas release and rod deformations depending on burn-up, and it gives better agreement with the experimental data than the previous predictions of MACSIS and the results of the empirical model

  12. The questions of liquid metal two-phase flow modelling in the FBR core channels

    Martsiniouk, D.Ye.; Sorokin, A.P.

    2000-01-01

    The two-fluid model representation for calculations of two-phase flow characteristics in the FBR fuel pin bundles with liquid metal cooling is presented and analysed. Two conservation equations systems of the mass, momentum and energy have been written for each phase. Components accounted the mass-, momentum- and heat transfer throughout the interface occur in the macro-field equations after the averaging procedure realisation. The pattern map and correlations for two-fluid model in vertical liquid metal flows are presented. The description of processes interphase mass- and heat exchange and interphase friction is determined by the two-phase flow regime. The opportunity of the liquid metal two-phase flow regime definition is analysed. (author)

  13. Modeling Adsorption Based Filters (Bio-remediation of Heavy Metal Contaminated Water)

    McCarthy, Chris

    I will discuss kinetic models of adsorption, as well as models of filters based on those mechanisms. These mathematical models have been developed in support of our interdisciplinary lab group, which is centered at BMCC/CUNY (City University of New York). Our group conducts research into bio-remediation of heavy metal contaminated water via filtration. The filters are constructed out of biomass, such as spent tea leaves. The spent tea leaves are available in large quantities as a result of the industrial production of tea beverages. The heavy metals bond with the surfaces of the tea leaves (adsorption). The models involve differential equations, stochastic methods, and recursive functions. I will compare the models' predictions to data obtained from computer simulations and experimentally by our lab group. Funding: CUNY Collaborative Incentive Research Grant (Round 12); CUNY Research Scholars Program.

  14. Numerical modelling of inert gas bubble rising in liquid metal pool

    Pradeep, Arjun; Sharma, Anil Kumar; Ponraju, D.; Nashine, B K.

    2016-01-01

    Two-phase flow finds several applications in safe operation of Sodium-cooled Fast Reactor (SFR). Numerical modelling of bubble rise dynamics in liquid metal pool of SFR is essential for the evaluation of residence time and shape changes, which are of utmost importance for simulating associated heat and mass transfer processes involved in reactor safety. A numerical model has been developed based on OpenFOAM for the evaluation of two-dimensional inert gas bubble rise dynamics in stagnant liquid metal pool. The governing model equations are discretized and solved using the Volume of Fluid based solver available in OpenFOAM with appropriate initial and boundary conditions. The model has been validated with available numerical benchmark results for laminar transient two-phase flow. The model has been used to evaluate velocity and rise trajectory of argon gas bubble with different diameters through a pool of liquid sodium. (author)

  15. CADDIS Volume 2. Sources, Stressors and Responses: Metals - Detailed Conceptual Model Diagram

    Introduction to the metals module, when to list metals as a candidate cause, ways to measure metals, simple and detailed conceptual diagrams for metals, metals module references and literature reviews.

  16. CADDIS Volume 2. Sources, Stressors and Responses: Metals - Simple Conceptual Model Diagram

    Introduction to the metals module, when to list metals as a candidate cause, ways to measure metals, simple and detailed conceptual diagrams for metals, metals module references and literature reviews.

  17. Modelling of the tunnelling effect in granulated metallic nanostructures

    Istratov, A. V.; Kucherik, A. O.

    2018-01-01

    Obtaining thin films of today is unthinkable without use of mathematical modeling, numerical methods and complex programs. In this regard, the practical importance of this calculations is that it can be used to investigate the conductivity of nano-sized granular structures that expands the diagnostic capabilities of thin films, opens up new perspectives in the creation of new devices based on thin-film technology, allow to predict their properties.

  18. Mesoscale modeling of metal-loaded high explosives

    Bdzil, John Bohdan [Los Alamos National Laboratory; Lieberthal, Brandon [UNIV OF ILLINOIS; Srewart, Donald S [UNIV OF ILLINOIS

    2010-01-01

    We describe a 3D approach to modeling multi-phase blast explosive, which is primarily condensed explosive by volume with inert embedded particles. These embedded particles are uniform in size and placed on the array of a regular lattice. The asymptotic theory of detonation shock dynamics governs the detonation shock propagation in the explosive. Mesoscale hydrodynamic simulations are used to show how the particles are compressed, deformed, and accelerated by the high-speed detonation products flow.

  19. Modelling of behaviour of metals at high strain rates

    Panov, Vili

    2006-01-01

    The aim of the work presented in this thesis was to produce the improvement of the existing simulation tools used for the analysis of materials and structures, which are dynamically loaded and subjected to the different levels of temperatures and strain rates. The main objective of this work was development of tools for modelling of strain rate and temperature dependant behaviour of aluminium alloys, typical for aerospace structures with pronounced orthotropic properties, and their implementa...

  20. Modeling of helium effects in metals: High temperature embrittlement

    Trinkaus, H.

    1985-01-01

    The effects of helium on swelling, creep rupture and fatigue properties of fusion reactor materials subjected to (n,α)-reactions and/or direct α-injection, are controlled by bubble formation. The understanding of such effects requires therefore the modeling of (1) diffusional reactions of He atoms with other defects; (2) nucleation and growth of He bubbles; (3) transformation of such bubbles into cavities under continuous He generation and irradiation or creep stress. The present paper is focussed on the modeling of the (coupled) high temperature bubble nucleation and growth processes within and on grain boundaries. Two limiting cases are considered: di-atomic nucleation described by the simplest possible sets of rate equations, and multi-atomic nucleation described by classical nucleation theory. Scaling laws are derived which characterize the dependence of the bubble densities upon time (He-dose), He generation rate and temperature. Comparison with experimental data of AISI 316 SS α-implanted at temperatures around 1000 K indicates bubble nucleation of the multi-atomic type. The nucleation and growth models are applied to creep tests performed during α-implantation suggesting that in these cases gas driven bubble growth is the life time controlling mechanism. The narrow (creep stress/He generation rate) range of this mechanism in a mechanism map constructed from these tests indicates that in many reactor situations the time to rupture is probably controlled by stress driven cavity growth rather than by gas driven bubble growth. (orig.)

  1. Modelling Sawing of Metal Tubes Through FEM Simulation

    Bort, C. M. Giorgio; Bosetti, P.; Bruschi, S.

    2011-01-01

    The paper presents the development of a numerical model of the sawing process of AISI 304 thin tubes, which is cut through a circular blade with alternating roughing and finishing teeth. The numerical simulation environment is the three-dimensional FEM software Deform v.10.1. The teeth actual trajectories were determined by a blade kinematics analysis developed in Matlab. Due to the manufacturing rolling steps and subsequent welding stage, the tube material is characterized by a gradient of properties along its thickness. Consequently, a simplified cutting test was set up and carried out in order to identify the values of relevant material parameters to be used in the numerical model. The dedicated test was the Orthogonal Tube Cutting test (OTC), which was performed on an instrumented lathe. The proposed numerical model was validated by comparing numerical results and experimental data obtained from sawing tests carried out on an industrial machine. The following outputs were compared: the cutting force, the chip thickness, and the chip contact area.

  2. Modelling Sawing of Metal Tubes Through FEM Simulation

    Bort, C. M. Giorgio; Bosetti, P.; Bruschi, S.

    2011-05-01

    The paper presents the development of a numerical model of the sawing process of AISI 304 thin tubes, which is cut through a circular blade with alternating roughing and finishing teeth. The numerical simulation environment is the three-dimensional FEM software Deform™ v.10.1. The teeth actual trajectories were determined by a blade kinematics analysis developed in Matlab™. Due to the manufacturing rolling steps and subsequent welding stage, the tube material is characterized by a gradient of properties along its thickness. Consequently, a simplified cutting test was set up and carried out in order to identify the values of relevant material parameters to be used in the numerical model. The dedicated test was the Orthogonal Tube Cutting test (OTC), which was performed on an instrumented lathe. The proposed numerical model was validated by comparing numerical results and experimental data obtained from sawing tests carried out on an industrial machine. The following outputs were compared: the cutting force, the chip thickness, and the chip contact area.

  3. Possible Immune Regulation of Natural Killer T Cells in a Murine Model of Metal Ion-Induced Allergic Contact Dermatitis

    Kenichi Kumagai

    2016-01-01

    Full Text Available Metal often causes delayed-type hypersensitivity reactions, which are possibly mediated by accumulating T cells in the inflamed skin, called irritant or allergic contact dermatitis. However, accumulating T cells during development of a metal allergy are poorly characterized because a suitable animal model is unavailable. We have previously established novel murine models of metal allergy and found accumulation of both metal-specific T cells and natural killer (NK T cells in the inflamed skin. In our novel models of metal allergy, skin hypersensitivity responses were induced through repeated sensitizations by administration of metal chloride and lipopolysaccharide into the mouse groin followed by metal chloride challenge in the footpad. These models enabled us to investigate the precise mechanisms of the immune responses of metal allergy in the inflamed skin. In this review, we summarize the immune responses in several murine models of metal allergy and describe which antigen-specific responses occur in the inflamed skin during allergic contact dermatitis in terms of the T cell receptor. In addition, we consider the immune regulation of accumulated NK T cells in metal ion–induced allergic contact dermatitis.

  4. Metal doped green zeolites for water treatment a sustainable remediation model

    Tabassum, N.; Rafique, U.

    2016-01-01

    The synthesis of zeolites from refused materials presents a greener model for environmental remediation. The present study offers a novel procedure to synthesize not only the basic framework but also Vanadium modified polymeric zeolites. The spent polythene bags, lunch boxes, and packaging are used as raw material for synthesis of zeolites. Characterization through EDX showed incorporation of vanadium is more than 35%, exhibiting FTIR frequencies in the range 601-995cm-1. Thermogravimetric (TG) analysis revealed a stabilizing effect of zeolites on addition of dopant upto 320 degree C as determined by higher residue percentage (> 98%). Vanadium doped synthesized zeolites (MP1, MP2, MP3) were applied in batch adsorption experiments for in-situ (synthetic metal salt solution) and ex-situ (industrial effluents) removal of metals (Pb, Cr, and Cd). Adsorption results indicated the successful metal removal of more than 90% in the sequence Pb > Cd > Cr. The sequence follows, higher is the ionic radius of the metal cation, more is the adsorption on zeolites. Application of adsorption isotherms demonstrated fitness of Freundlich and Temkin models, whereas pseudo first order kinetics depicts metal removal. The study concludes that synthesized zeolites are suitable candidates with improvised green economy for industrial sector to treat effectively industrial discharges. (author)

  5. Description of two-metal biosorption equilibria by Langmuir-type models.

    Chong, K H; Volesky, B

    1995-08-20

    A biosorbent prepared from Ascophyllum nodosum seaweed biomass, FCAN2, was examined for its sorption capacity. Equilibrium batch sorption studies were performed using two-matal systems containing either (Cu + Zn), (Cu + Cd), or (Zn + Cd). In the evaluation of the two-metal sorption system performance, simple isotherm curves had to be replaced by three-dimensional sorption isotherm surfaces. In order to describe the isotherm surfaces mathematically, three Langmuir-type models were evaluated. The apparent one-parameter Langmuir constant (b) was used to quantify FCAN2 "affinity" for one metal in the presence of another one. The uptake of Zn decreased drastically when Cu or Cd were present. The uptake of Cd wasmuch more sensitive to the presence of Cu than to that of Zn. The presence of Cd and Zn alter the "affinity" of FCAN2 for Cu the least at high Cu equilibrium concentrations. The mathematical model of the two-metal sorption system enabled quantitative estimation of one-metal (bio)sorption inhibition due to the influence of a second metal. (c) 1995 John Wiley & Sons Inc.

  6. Metal artifact reduction in CT using tissue-class modeling and adaptive prefiltering

    Bal, Matthieu; Spies, Lothar

    2006-01-01

    High-density objects such as metal prostheses, surgical clips, or dental fillings generate streak-like artifacts in computed tomography images. We present a novel method for metal artifact reduction by in-painting missing information into the corrupted sinogram. The information is provided by a tissue-class model extracted from the distorted image. To this end the image is first adaptively filtered to reduce the noise content and to smooth out streak artifacts. Consecutively, the image is segmented into different material classes using a clustering algorithm. The corrupted and missing information in the original sinogram is completed using the forward projected information from the tissue-class model. The performance of the correction method is assessed on phantom images. Clinical images featuring a broad spectrum of metal artifacts are studied. Phantom and clinical studies show that metal artifacts, such as streaks, are significantly reduced and shadows in the image are eliminated. Furthermore, the novel approach improves detectability of organ contours. This can be of great relevance, for instance, in radiation therapy planning, where images affected by metal artifacts may lead to suboptimal treatment plans

  7. Plasticity-induced damage in metals : nonlocal modelling at finite strains

    Engelen, R.A.B.

    2005-01-01

    The plasticity models that are generally adopted to predict the response of e.g. a deforming piece of metal assume that the material behaves like a true local continuum. This implies that the evolution of a state variable in a single material point only depends on the material state of that

  8. A stochastic empirical model for heavy-metal balnces in Agro-ecosystems

    Keller, A.N.; Steiger, von B.; Zee, van der S.E.A.T.M.; Schulin, R.

    2001-01-01

    Mass flux balancing provides essential information for preventive strategies against heavy-metal accumulation in agricultural soils that may result from atmospheric deposition and application of fertilizers and pesticides. In this paper we present the empirical stochastic balance model, PROTERRA-S,

  9. Mathematical modelling for distribution of heavy metals in estuary area of Red River (Vietnam)

    Nguyen, N. T. T.; Volkova, I. V.

    2018-05-01

    In this paper, the authors studied the features of spatial distribution of some heavy metals (Pb, Hg, As) in the system “suspended substance - bottom sediments” in the mouth area of the Red River (Vietnam). A mathematical modelling for diffusion processes of heavy metals in a suspended form, in bottom sediments and the spatial analysis for the results of these models were proposed and implemented. The studies were carried out during main hydrological seasons of 2014 - 2016 (during the flood and inter-natal periods). The propagation of heavy metals was modeled by solving the equation of turbulent diffusion. A spatial analysis of the content of heavy metals in the suspended form and in the bottom sediments was implemented by using the interpolation model in ArcGIS 10.2.2. The distribution of Pb, Hg, As concentration of the suspended form and bottom sediment phases in the estuary area of the Red River was characterized by maximum in the mouths of the branches and general decreasing gradient towards the sea. Maximum concentrations of Pb, Hg in suspended forms were observed in the surface layer of water at the river-sea barrier. The content of Hg and As in the estuary region of the Red River was observed in the following order: SSsurfBS.

  10. Anelastic deformation processes in metallic glasses and activation energy spectrum model

    Ocelik, [No Value; Csach, K; Kasardova, A; Bengus, VZ; Ocelik, Vaclav

    1997-01-01

    The isothermal kinetics of anelastic deformation below the glass transition temperature (so-called 'stress induced ordering' or 'creep recovery' deformation) was investigated in Ni-Si-B metallic glass. The relaxation time spectrum model and two recently developed methods for its calculation from the

  11. Microscopic model of the THz field enhancement in a metal nanoslit

    Novitsky, Andrey; Zalkovskij, Maksim; Malureanu, Radu

    2011-01-01

    We discuss the strong THz-field enhancement effect in a metal slit of dozens of nanometers sizes reported recently. Proposed simple microscopic model considers electric charges induced at the edges of the slit by a polarized incident wave. These charges contribute then to the field in the slit...

  12. Generalized kinetic model of reduction of molecular oxidant by metal containing redox

    Kravchenko, T.A.

    1986-01-01

    Present work is devoted to kinetics of reduction of molecular oxidant by metal containing redox. Constructed generalized kinetic model of redox process in the system solid redox - reagent solution allows to perform the general theoretical approach to research and to obtain new results on kinetics and mechanism of interaction of redox with oxidants.

  13. Leaching of heavy metals from contaminated soils: An experimental and modeling study

    Dijkstra, J.J.; Meeussen, J.C.L.; Comans, R.N.J.

    2004-01-01

    In this paper, we characterize the leaching of heavy metals (Ni, Cu, Zn, Cd, and Pb) from eight contaminated soils over a wide range of pH (pH 0.4-12) using an original approach based on batch pH-static leaching experiments in combination with selective chemical extractions and geochemical modeling.

  14. Validation of models for the analysis of the transient behavior of metallic fast reactor fuel

    Kramer, J.M.; Hughes, T.H.; Gruber, E.E.

    1989-01-01

    The Integral Fast Reactor (IFR) concept being developed at Argonne National Laboratory has prompted a renewed interest in U-Pu-Zr metal alloys as a fuel for sodium-cooled fast reactors. Part of the attractiveness of the IFR concept is the improvement in reactor safety margins through inherent features of a metal-fueled LMR core. In order to demonstrate these safety margins it is necessary to have computer codes available to analyze the detailed response of metallic fuel to a wide range of accident initiators. Two of the codes that play a key role in assessing this response are the STARS fission gas behavior code and the FPIN2 fuel pin mechanics code. Verification and validation are two important components in the development of models and computer codes. Verification demonstrates through comparison of calculations with analytical solutions that the methodology and algorithms correctly solve the equations that govern the phenomena being modeled. Validation, on the other hand, demonstrates through comparison with data that the phenomena are being modeled correctly. Both components are necessary in order to have the confidence to extrapolate the calculations to reactor accident conditions. This paper presents the results of recent progress in the validation of models for the analysis of the behavior of metallic fast reactor fuel. 9 refs., 7 figs

  15. A new simulation model for electrochemical metal deposition

    Schmickler, W.; Poetting, K.; Mariscal, M.

    2006-01-01

    A new atomistic simulation model for electrochemical systems is presented. It combines microcanonical molecular dynamics for the electrode with stochastic dynamics for the solution, and allows the simulation of electrochemical deposition and dissolution for specific electrode potentials. As first applications the deposition of silver and platinum on Au(1 1 1) have been studied; both flat surfaces and surfaces with islands have been considered. The two systems behave quite differently: Ag on Au(1 1 1) grows layer by layer, while Pt forms a surface alloy on Au(1 1 1), which is followed by three-dimensional growth

  16. Application of Characterization, Modeling, and Analytics Towards Understanding Process Structure Linkages in Metallic 3D Printing (Postprint)

    2017-08-01

    METALLIC 3D PRINTING (POSTPRINT) M.A. Groeber, E. Schwalbach, S. Donegan, K. Chaput, T. Butler, and J. Miller AFRL/RX 27 JULY...MODELING, AND ANALYTICS TOWARDS UNDERSTANDING PROCESS- STRUCTURE LINKAGES IN METALLIC 3D PRINTING (POSTPRINT) 5a. CONTRACT NUMBER IN-HOUSE 5b...characterization, modelling, and analytics towards understanding process-structure linkages in metallic 3D printing M A Groeber, E Schwalbach, S Donegan, K

  17. An advanced constitutive model in the sheet metal forming simulation: the Teodosiu microstructural model and the Cazacu Barlat yield criterion

    Alves, J.L.; Oliveira, M.C.; Menezes, L.F.

    2004-01-01

    Two constitutive models used to describe the plastic behavior of sheet metals in the numerical simulation of sheet metal forming process are studied: a recently proposed advanced constitutive model based on the Teodosiu microstructural model and the Cazacu Barlat yield criterion is compared with a more classical one, based on the Swift law and the Hill 1948 yield criterion. These constitutive models are implemented into DD3IMP, a finite element home code specifically developed to simulate sheet metal forming processes, which generically is a 3-D elastoplastic finite element code with an updated Lagrangian formulation, following a fully implicit time integration scheme, large elastoplastic strains and rotations. Solid finite elements and parametric surfaces are used to model the blank sheet and tool surfaces, respectively. Some details of the numerical implementation of the constitutive models are given. Finally, the theory is illustrated with the numerical simulation of the deep drawing of a cylindrical cup. The results show that the proposed advanced constitutive model predicts with more exactness the final shape (medium height and ears profile) of the formed part, as one can conclude from the comparison with the experimental results

  18. Modeling of dislocation channel width evolution in irradiated metals

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

    2018-02-01

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

  19. Li4Ti5O12 thin-film electrodes by in-situ synthesis of lithium alkoxide for Li-ion microbatteries

    Mosa, J.; Aparicio, M.; Tadanaga, K.; Hayashi, A.; Tatsumisago, M.

    2014-01-01

    Rechargeable thin-film batteries have recently become the topic of widespread research for use as efficient energy storage devices. Spinel Li 4 Ti 5 O 12 has been considered as one of the most prospective anode materials for Li-ion batteries because of its excellent reversibility and long cycle life. We report here the sol–gel synthesis and coating preparation of spinel thin-film Li 4 Ti 5 O 12 electrodes for Li-ion microbatteries using lithium ethoxide produced in situ that reacts with titanium alkoxide to produce the precursor solution without particle precipitation. This synthesis procedure reduces the thermal treatment to obtain a pure phase at only 700 °C and 15 minutes. The physical and structural characterization of the 300 nm Li 4 Ti 5 O 12 coatings shows a very homogeneous distribution of elements and a pure spinel phase. Galvanostatic discharge-charge tests indicate maximum discharge capacities of 152 mA h g −1 when the material is treated at 700 °C for 15 minutes

  20. Assessing the formability of metallic sheets by means of localized and diffuse necking models

    Comşa, Dan-Sorin; Lǎzǎrescu, Lucian; Banabic, Dorel

    2016-10-01

    The main objective of the paper consists in elaborating a unified framework that allows the theoretical assessment of sheet metal formability. Hill's localized necking model and the Extended Maximum Force Criterion proposed by Mattiasson, Sigvant, and Larsson have been selected for this purpose. Both models are thoroughly described together with their solution procedures. A comparison of the theoretical predictions with experimental data referring to the formability of a DP600 steel sheet is also presented by the authors.

  1. A statistical model of a metallic inclusion in semiconducting media

    Shikin, V. B.

    2016-01-01

    The properties of an isolated multicharged atom embedded into a semiconducting medium are discussed. The analysis generalizes the results of the known Thomas–Fermi theory for a multicharged (Z ≫ 1) atom in vacuum when it is immersed into an electron–hole gas of finite temperature. The Thomas–Fermi–Debye (TFD) atom problem is directly related to the properties of donors in low-doped semiconductors and is alternative in its conclusions to the ideal scenario of dissociation of donors. In the existing ideal statistics, an individual donor under infinitely low doping is completely ionized (a charged center does not hold its neutralizing counter-ions). A Thomas–Fermi–Debye atom (briefly, a TFD donor) remains a neutral formation that holds its screening “coat” even for infinitely low doping level, i.e., in the region of n_dλ_0"3 ≪ 1, where n_d is the concentration of the doping impurity and λ_0 is the Debye length with the parameters of intrinsic semiconductor. Various observed consequences in the behavior of a TFD donor are discussed that allow one to judge the reality of the implications of the TFD donor model.

  2. A statistical model of a metallic inclusion in semiconducting media

    Shikin, V. B., E-mail: shikin@issp.ac.ru [Russian Academy of Sciences, Institute of Solid State Physics (Russian Federation)

    2016-11-15

    The properties of an isolated multicharged atom embedded into a semiconducting medium are discussed. The analysis generalizes the results of the known Thomas–Fermi theory for a multicharged (Z ≫ 1) atom in vacuum when it is immersed into an electron–hole gas of finite temperature. The Thomas–Fermi–Debye (TFD) atom problem is directly related to the properties of donors in low-doped semiconductors and is alternative in its conclusions to the ideal scenario of dissociation of donors. In the existing ideal statistics, an individual donor under infinitely low doping is completely ionized (a charged center does not hold its neutralizing counter-ions). A Thomas–Fermi–Debye atom (briefly, a TFD donor) remains a neutral formation that holds its screening “coat” even for infinitely low doping level, i.e., in the region of n{sub d}λ{sub 0}{sup 3} ≪ 1, where n{sub d} is the concentration of the doping impurity and λ{sub 0} is the Debye length with the parameters of intrinsic semiconductor. Various observed consequences in the behavior of a TFD donor are discussed that allow one to judge the reality of the implications of the TFD donor model.

  3. Fragility Modeling of Aging Containment Metallic Pressure Boundaries

    Cherry, J.L.; Ellingwood, B.R.

    1999-01-01

    The containment in a nuclear power plant (NPP) provides a barrier against the release of radioactivity in the event of an accident. Corrosion that has been observed in some steel containments and liners of reinforced concrete containments has raised questions about their ability to perform this function. The performance of corroded containments during events at or beyond the design basis is impacted by numerous sources of uncertainty. A fragility model of the containment provides a relatively simple depiction of the impact of uncertainties on structural performance and a basis for decision-making in the presence of uncertainty. Moreover, it is a necessary ingredient of any time-dependent structural reliability analysis. A nonlinear finite element analysis of containment response furnishes the necessary platform to perform numerical experiments to determine containment fragility. A statistically-based sampling plan minimizes the finite element computations required to develop the fragility curve. The -percentile (or other fractile) then gives a statistically based indication of the lower bound on containment capacity, and can be used as a screening tool to determine whether more refined further analysis or tests to support service life evaluations are warranted

  4. Geochemistry of trace metals in a fresh water sediment: Field results and diagenetic modeling

    Canavan, R.W.; Cappellen, P. van; Zwolsman, J.J.G.; Berg, G.A. van den; Slomp, C.P.

    2007-01-01

    Concentrations of Fe, Mn, Cd, Co, Ni, Pb, and Zn were determined in pore water and sediment of a coastal fresh water lake (Haringvliet Lake, The Netherlands). Elevated sediment trace metal concentrations reflect anthropogenic inputs from the Rhine and Meuse Rivers. Pore water and sediment analyses, together with thermodynamic calculations, indicate a shift in trace metal speciation from oxide-bound to sulfide-bound over the upper 20 cm of the sediment. Concentrations of reducible Fe and Mn decline with increasing depth, but do not reach zero values at 20 cm depth. The reducible phases are relatively more important for the binding of Co, Ni, and Zn than for Pb and Cd. Pore waters exhibit supersaturation with respect to Zn, Pb, Co, and Cd monosulfides, while significant fractions of Ni and Co are bound to pyrite. A multi-component, diagenetic model developed for organic matter degradation was expanded to include Zn and Ni dynamics. Pore water transport of trace metals is primarily diffusive, with a lesser contribution of bioirrigation. Reactions affecting trace metal mobility near the sediment-water interface, especially sulfide oxidation and sorption to newly formed oxides, strongly influence the modeled estimates of the diffusive effluxes to the overlying water. Model results imply less efficient sediment retention of Ni than Zn. Sensitivity analyses show that increased bioturbation and sulfate availability, which are expected upon restoration of estuarine conditions in the lake, should increase the sulfide bound fractions of Zn and Ni in the sediments

  5. Trace metals of an acid mine drainage stream using a chemical model (WATEQ) and sediment analysis

    West, K.A.; Wilson, T.P.

    1992-01-01

    The high metal contents common to the discharge of acid-mine drainage (AMD) from mines and mine spoils is an environmental concern to both government and industry. This paper reports the results of investigation of the behavior of metals in an AMD system at a former surface coal mine in Tuscarawas County, Oh. AMD discharges from seeps travels, in respective order through a laminar flow stream; a Typha-dominated wetland; a turbulent flow stream; and a sediment retention pond. Dissolved metals (Fe, Mn, Zn, Cr, Cd, Cu, and Al) major and minor components, and other parameters (pH, dissolved oxygen and Eh) were measured in the AMD water at each sample location. A chemical mineral equilibrium model (WATEQ) was used to predict the minerals which should precipitate at each site. Results suggest that the seeps are supersaturated and should be precipitating hematite, goethite and magnetite (iron oxides), and siderite (iron carbonate), whereas water of the other downstream sites were at or below equilibrium conditions for these minerals. The hydrogeochemistry of the AMD was further studied using sequential chemical attacks on the precipitate sediment surface coatings, in order to determine metal concentrations in the exchangeable, carbonate, Fe-Mn oxyhydroxide, and oxidizable fractions. The carbonate and exchangeable fractions of the precipitate are dominated by Ca and Fe, as well as Mg in the carbonate fraction. The Fe-Mn oxyhydroxide fraction contained Fe, Al, Mn, Mg, and trace metals, and also contained the greatest concentration of total elements in the system. The Fe-Mn oxyhydroxide is therefore, the major sink for metals of this AMD system. The decrease in the concentration of metals in the sediment precipitates in the downstream locations, is consistent with WATEQ and water analysis results

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

    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.

  7. Metal Homeostasis Regulators Suppress FRDA Phenotypes in a Drosophila Model of the Disease.

    Sirena Soriano

    Full Text Available Friedreich's ataxia (FRDA, the most commonly inherited ataxia in populations of European origin, is a neurodegenerative disorder caused by a decrease in frataxin levels. One of the hallmarks of the disease is the accumulation of iron in several tissues including the brain, and frataxin has been proposed to play a key role in iron homeostasis. We found that the levels of zinc, copper, manganese and aluminum were also increased in a Drosophila model of FRDA, and that copper and zinc chelation improve their impaired motor performance. By means of a candidate genetic screen, we identified that genes implicated in iron, zinc and copper transport and metal detoxification can restore frataxin deficiency-induced phenotypes. Taken together, these results demonstrate that the metal dysregulation in FRDA includes other metals besides iron, therefore providing a new set of potential therapeutic targets.

  8. Formation of TiO2 domains in Poly (9-vinylcarbazole) thin film by hydrolysis-condensation of a metal alkoxide

    Barlier, V.; Bounor-Legare, V.; Alcouffe, P.; Boiteux, G.; Davenas, J.

    2007-01-01

    New organic-inorganic hybrid thin films based on Poly (9-vinylcarbazole) (P9VK) and Dioxide titanium (TiO 2 ) bulk-heterojunction were obtained by a hydrolysis-condensation (H-C) process of titanium (IV) isopropoxide in thin film. The TiO 2 distribution in the film was investigated by scanning electron microscopy. The results indicated that homogeneous TiO 2 particles around 100 nm were formed on the surface of the polymer thin film. Photoluminescence spectroscopy has been used to study the charge transfer efficiency in the photoactive layer and results were compared with a simplest elaboration route, the dispersion of TiO 2 anatase in a P9VK solution before spin coating. Results showed that TiO 2 elaborated by H-C exhibits a competitive quenching effect with TiO 2 anatase

  9. Modeling of robotic fish propelled by an ionic polymer-metal composite caudal fin

    Chen, Zheng; Shatara, Stephan; Tan, Xiaobo

    2009-03-01

    In this paper, a model is proposed for a biomimetic robotic fish propelled by an ionic polymer metal composite (IPMC) actuator with a rigid passive fin at the end. The model incorporates both IPMC actuation dynamics and the hydrodynamics, and predicts the steady-state speed of the robot under a periodic actuation voltage. Experimental results have shown that the proposed model can predict the fish motion for different tail dimensions. Since its parameters are expressed in terms of physical properties and geometric dimensions, the model is expected to be instrumental in optimal design of the robotic fish.

  10. A three-dimensional meso-scale modeling for helium bubble growth in metals

    Suzudo, T.; Kaburaki, H.; Wakai, E.

    2007-01-01

    A three-dimensional meso-scale computer model using a Monte-Carlo simulation method has been proposed to simulate the helium bubble growth in metals. The primary merit of this model is that it enables the visual comparison between the microstructure observed by the TEM imaging and those by calculations. The modeling is so simple that one can control easily the calculation by tuning parameters. The simulation results are confirmed by the ideal gas law and the capillary relation. helium bubble growth, meso-scale modeling, Monte-Carlo simulation, the ideal gas law and the capillary relation. (authors)

  11. A model for osmium isotopic evolution of metallic solids at the core-mantle boundary

    Humayun, Munir

    2011-03-01

    Some plumes are thought to originate at the core-mantle boundary, but geochemical evidence of core-mantle interaction is limited to Os isotopes in samples from Hawaii, Gorgona (89 Ma), and Kostomuksha (2.7 Ga). The Os isotopes have been explained by physical entrainment of Earth's liquid outer core into mantle plumes. This model has come into conflict with geophysical estimates of the timing of core formation, high-pressure experimental determinations of the solid metal-liquid metal partition coefficients (D), and the absence of expected 182W anomalies. A new model is proposed where metallic liquid from the outer core is partially trapped in a compacting cumulate pile of Fe-rich nonmetallic precipitates (FeO, FeS, Fe3Si, etc.) at the top of the core and undergoes fractional crystallization precipitating solid metal grains, followed by expulsion of the residual metallic liquid back to the outer core. The Os isotopic composition of the solids and liquids in the cumulate pile is modeled as a function of the residual liquid remaining and the emplacement age using 1 bar D values, with variable amounts of oxygen (0-10 wt %) as the light element. The precipitated solids evolve Os isotope compositions that match the trends for Hawaii (at an emplacement age of 3.5-4.5 Ga; 5%-10% oxygen) and Gorgona (emplacement age < 1.5 Ga; 0%-5% oxygen). The Fe-rich matrix of the cumulate pile dilutes the precipitated solid metal decoupling the Fe/Mn ratio from Os and W isotopes. The advantages to using precipitated solid metal as the Os host include a lower platinum group element and Ni content to the mantle source region relative to excess iron, miniscule anomalies in 182W (<0.1 ɛ), and no effects for Pb isotopes, etc. A gradual thermomechanical erosion of the cumulate pile results in incorporation of this material into the base of the mantle, where mantle plumes subsequently entrain it. Fractional crystallization of metallic liquids within the CMB provides a consistent explanation of

  12. Bioavailability of particulate metal to zebra mussels: Biodynamic modelling shows that assimilation efficiencies are site-specific

    Bourgeault, Adeline, E-mail: bourgeault@ensil.unilim.fr [Cemagref, Unite de Recherche Hydrosystemes et Bioprocedes, 1 rue Pierre-Gilles de Gennes, 92761 Antony (France); FIRE, FR-3020, 4 place Jussieu, 75005 Paris (France); Gourlay-France, Catherine, E-mail: catherine.gourlay@cemagref.fr [Cemagref, Unite de Recherche Hydrosystemes et Bioprocedes, 1 rue Pierre-Gilles de Gennes, 92761 Antony (France); FIRE, FR-3020, 4 place Jussieu, 75005 Paris (France); Priadi, Cindy, E-mail: cindy.priadi@eng.ui.ac.id [LSCE/IPSL CEA-CNRS-UVSQ, Avenue de la Terrasse, 91198 Gif-sur-Yvette (France); Ayrault, Sophie, E-mail: Sophie.Ayrault@lsce.ipsl.fr [LSCE/IPSL CEA-CNRS-UVSQ, Avenue de la Terrasse, 91198 Gif-sur-Yvette (France); Tusseau-Vuillemin, Marie-Helene, E-mail: Marie-helene.tusseau@ifremer.fr [IFREMER Technopolis 40, 155 rue Jean-Jacques Rousseau, 92138 Issy-Les-Moulineaux (France)

    2011-12-15

    This study investigates the ability of the biodynamic model to predict the trophic bioaccumulation of cadmium (Cd), chromium (Cr), copper (Cu), nickel (Ni) and zinc (Zn) in a freshwater bivalve. Zebra mussels were transplanted to three sites along the Seine River (France) and collected monthly for 11 months. Measurements of the metal body burdens in mussels were compared with the predictions from the biodynamic model. The exchangeable fraction of metal particles did not account for the bioavailability of particulate metals, since it did not capture the differences between sites. The assimilation efficiency (AE) parameter is necessary to take into account biotic factors influencing particulate metal bioavailability. The biodynamic model, applied with AEs from the literature, overestimated the measured concentrations in zebra mussels, the extent of overestimation being site-specific. Therefore, an original methodology was proposed for in situ AE measurements for each site and metal. - Highlights: > Exchangeable fraction of metal particles did not account for the bioavailability of particulate metals. > Need for site-specific biodynamic parameters. > Field-determined AE provide a good fit between the biodynamic model predictions and bioaccumulation measurements. - The interpretation of metal bioaccumulation in transplanted zebra mussels with biodynamic modelling highlights the need for site-specific assimilation efficiencies of particulate metals.

  13. University Physics Students' Use of Models in Explanations of Phenomena Involving Interaction between Metals and Electromagnetic Radiation.

    Redfors, Andreas; Ryder, Jim

    2001-01-01

    Examines third year university physics students' use of models when explaining familiar phenomena involving interaction between metals and electromagnetic radiation. Concludes that few students use a single model consistently. (Contains 27 references.) (DDR)

  14. A constitutive model of nanocrystalline metals based on competing grain boundary and grain interior deformation mechanisms

    Gurses, Ercan

    2011-12-01

    In this work, a viscoplastic constitutive model for nanocrystalline metals is presented. The model is based on competing grain boundary and grain interior deformation mechanisms. In particular, inelastic deformations caused by grain boundary diffusion, grain boundary sliding and dislocation activities are considered. Effects of pressure on the grain boundary diffusion and sliding mechanisms are taken into account. Furthermore, the influence of grain size distribution on macroscopic response is studied. The model is shown to capture the fundamental mechanical characteristics of nanocrystalline metals. These include grain size dependence of the strength, i.e., both the traditional and the inverse Hall-Petch effects, the tension-compression asymmetry and the enhanced rate sensitivity. © 2011 Elsevier B.V. All rights reserved.

  15. A modified receptor model for source apportionment of heavy metal pollution in soil.

    Huang, Ying; Deng, Meihua; Wu, Shaofu; Japenga, Jan; Li, Tingqiang; Yang, Xiaoe; He, Zhenli

    2018-07-15

    Source apportionment is a crucial step toward reduction of heavy metal pollution in soil. Existing methods are generally based on receptor models. However, overestimation or underestimation occurs when they are applied to heavy metal source apportionment in soil. Therefore, a modified model (PCA-MLRD) was developed, which is based on principal component analysis (PCA) and multiple linear regression with distance (MLRD). This model was applied to a case study conducted in a peri-urban area in southeast China where soils were contaminated by arsenic (As), cadmium (Cd), mercury (Hg) and lead (Pb). Compared with existing models, PCA-MLRD is able to identify specific sources and quantify the extent of influence for each emission. The zinc (Zn)-Pb mine was identified as the most important anthropogenic emission, which affected approximately half area for Pb and As accumulation, and approximately one third for Cd. Overall, the influence extent of the anthropogenic emissions decreased in the order of mine (3 km) > dyeing mill (2 km) ≈ industrial hub (2 km) > fluorescent factory (1.5 km) > road (0.5 km). Although algorithm still needs to improved, the PCA-MLRD model has the potential to become a useful tool for heavy metal source apportionment in soil. Copyright © 2018 Elsevier B.V. All rights reserved.

  16. An analytical–numerical model of laser direct metal deposition track and microstructure formation

    Ahsan, M Naveed; Pinkerton, Andrew J

    2011-01-01

    Multiple analytical and numerical models of the laser metal deposition process have been presented, but most rely on sequential solution of the energy and mass balance equations or discretization of the problem domain. Laser direct metal deposition is a complex process involving multiple interdependent processes which can be best simulated using a fully coupled mass-energy balance solution. In this work a coupled analytical–numerical solution is presented. Sub-models of the powder stream, quasi-stationary conduction in the substrate and powder assimilation into the area of the substrate above the liquidus temperature are combined. An iterative feedback loop is used to ensure mass and energy balances are maintained at the melt pool. The model is verified using Ti–6Al–4V single track deposition, produced with a coaxial nozzle and a diode laser. The model predictions of local temperature history, the track profile and microstructure scale show good agreement with the experimental results. The model is a useful industrial aid and alternative to finite element methods for selecting the parameters to use for laser direct metal deposition when separate geometric and microstructural outcomes are required

  17. Modeling size effects on fatigue life of a zirconium-based bulk metallic glass under bending

    Yuan Tao; Wang Gongyao; Feng Qingming; Liaw, Peter K.; Yokoyama, Yoshihiko; Inoue, Akihisa

    2013-01-01

    A size effect on the fatigue-life cycles of a Zr 50 Cu 30 Al 10 Ni 10 (at.%) bulk metallic glass has been observed in the four-point-bending fatigue experiment. Under the same bending-stress condition, large-sized samples tend to exhibit longer fatigue lives than small-sized samples. This size effect on the fatigue life cannot be satisfactorily explained by the flaw-based Weibull theories. Based on the experimental results, this study explores possible approaches to modeling the size effects on the bending-fatigue life of bulk metallic glasses, and proposes two fatigue-life models based on the Weibull distribution. The first model assumes, empirically, log-linear effects of the sample thickness on the Weibull parameters. The second model incorporates the mechanistic knowledge of the fatigue behavior of metallic glasses, and assumes that the shear-band density, instead of the flaw density, has significant influence on the bending fatigue-life cycles. Promising predictive results provide evidence of the potential validity of the models and their assumptions.

  18. Degradation failure model of self-healing metallized film pulse capacitor

    Sun Quan; Zhong Zheng; Zhou Jinglun; Zhao Jianyin; Wei Xiaofeng; Guo Liangfu; Zhou Pizhang; Li Yizheng; Chen Dehuai

    2004-01-01

    The high energy density self-healing metallized film pulse capacitor has been applied to all kinds of laser facilities for their power conditioning systems, whose reliability and expense are straightforwardly affected by the reliability level of the capacitors. Based on the related research in literature, this paper analyses the degradation mechanism of the capacitor, and presents a new degradation failure model--the Gauss-Poisson model. The Gauss-Poisson model divides degradation of capacitor into naturalness degradation and outburst one. Compared with traditional Weibull failure model, the new model is more precise in evaluating the lifetime of the capacitor, and the life tests for this model are simple in design, and lower in the cost of time or expense. The Gauss-Poisson model will be a fine and widely used degradation disable model. (author)

  19. Kinetics of heavy metal adsorption and desorption in soil: Developing a unified model based on chemical speciation

    Peng, Lanfang; Liu, Paiyu; Feng, Xionghan; Wang, Zimeng; Cheng, Tao; Liang, Yuzhen; Lin, Zhang; Shi, Zhenqing

    2018-03-01

    Predicting the kinetics of heavy metal adsorption and desorption in soil requires consideration of multiple heterogeneous soil binding sites and variations of reaction chemistry conditions. Although chemical speciation models have been developed for predicting the equilibrium of metal adsorption on soil organic matter (SOM) and important mineral phases (e.g. Fe and Al (hydr)oxides), there is still a lack of modeling tools for predicting the kinetics of metal adsorption and desorption reactions in soil. In this study, we developed a unified model for the kinetics of heavy metal adsorption and desorption in soil based on the equilibrium models WHAM 7 and CD-MUSIC, which specifically consider metal kinetic reactions with multiple binding sites of SOM and soil minerals simultaneously. For each specific binding site, metal adsorption and desorption rate coefficients were constrained by the local equilibrium partition coefficients predicted by WHAM 7 or CD-MUSIC, and, for each metal, the desorption rate coefficients of various binding sites were constrained by their metal binding constants with those sites. The model had only one fitting parameter for each soil binding phase, and all other parameters were derived from WHAM 7 and CD-MUSIC. A stirred-flow method was used to study the kinetics of Cd, Cu, Ni, Pb, and Zn adsorption and desorption in multiple soils under various pH and metal concentrations, and the model successfully reproduced most of the kinetic data. We quantitatively elucidated the significance of different soil components and important soil binding sites during the adsorption and desorption kinetic processes. Our model has provided a theoretical framework to predict metal adsorption and desorption kinetics, which can be further used to predict the dynamic behavior of heavy metals in soil under various natural conditions by coupling other important soil processes.

  20. Simple mass transport model for metal uptake by marine macroalgae growing at different rates

    Rice, D.L.

    1984-01-01

    Although algae growing at different rates may exhibit different concentrations of a given metal, such differences in algal chemistry may or may not reflect actual effects of environmental growth factors on the kinetics of metal uptake. Published data on uptake of rubidium, cadmium, and manganese by the green seaweed Ulva fasciata Delile grown at different rates in open system sea water was interpreted using the model. Differences in exposure time to sea water of relatively old and relatively young thalli were responsible for significant decreases in algal rubidium and cadmium concentrations with increases in specific growth rate. The biomass-specific growth rates of uptake of these two metals did not vary with growth rate. Both algal concentrations and specific rates of uptake of manganese increase significantly with increasing growth rate, thus indicating a distinct link between the kinetics of manganese uptake and metabolic rate. Under some circumstances, seaweed bioassay coupled with an interpretive model may provide the only reasonable approach to the study of chemical uptake-growth phenomena. In practice, if the residence time of sea water in culture chambers is sufficiently low to preclude pseudo-closed system artifacts, differences in trace metal concentrations between input and output sea water may be difficult to detect. In the field and in situ experiments based on time-series monitoring of changes in the water chemistry would be technically difficult or perhaps impossible to perform. 13 references, 1 figure.

  1. Metal coatings on long-period fiber gratings and the implementation of an associated sensing model

    Li, Yulong; Jiang, Jianfeng; Wang, Feifan; Fu, Yanshu; Zhang, Hua

    2017-05-01

    A mathematical model for analyzing the temperature sensing properties of a metal-coated long-period fiber grating (LPFG) was presented. The influences of metal coatings on the temperature sensing properties of LPFGs were simulated and experimentally investigated. The effects of various material parameters were estimated using the single variable method of the Matlab 7.0 software. The simulation results showed that temperature sensitivity increased with an increasing elastic modulus, Poisson's ratio, and thermal expansion coefficient of the coating metal. Both the experimental and simulated results showed that the thickness of the metal coating had a significant impact on the associated temperature sensing properties. The calculated temperature sensitivities of the LPFGs with Ni-coating thicknesses of 6.5, 5.2, and 7.2 μm were 57.27, 60.91, and 66.55 pm/°C, respectively; and with Cu-coating thicknesses of 3.8, 4.9, and 5.4 μm, the calculated temperature sensitivities were 58.17, 59.58, and 61.18 pm/°C, respectively. Compared to the experimental results, the relative errors in the simulation were less than 9.75%, indicating the feasibility of the new temperature sensing model.

  2. Validation of formability of laminated sheet metal for deep drawing process using GTN damage model

    Lim, Yongbin; Cha, Wan-gi; Kim, Naksoo [Department of Mechanical Engineering, Sogang University, 1 Sinsu-dong, Mapo-gu, Seoul, 121-742 (Korea, Republic of); Ko, Sangjin [Mold/die and forming technology team, Product prestige research lab, LG electronics, 222, LG-ro, Jinwi-myeon, Pyeongtaek-si, Gyeonggi-do, 451-713 (Korea, Republic of)

    2013-12-16

    In this study, we studied formability of PET/PVC laminated sheet metal which named VCM (Vinyl Coated Metal). VCM offers various patterns and good-looking metal steel used for appliances such as refrigerator and washing machine. But, this sheet has problems which are crack and peeling of film when the material is formed by deep drawing process. To predict the problems, we used finite element method and GTN (Gurson-Tvergaard-Needleman) damage model to represent damage of material. We divided the VCM into 3 layers (PET film, adhesive and steel added PVC) in finite element analysis model to express the crack and peeling phenomenon. The material properties of each layer are determined by reverse engineering based on tensile test result. Furthermore, we performed the simple rectangular deep drawing and simulated it. The simulation result shows good agreement with drawing experiment result in position, punch stroke of crack occurrence. Also, we studied the fracture mechanism of PET film on VCM by comparing the width direction strain of metal and PET film.

  3. Plasma edge and plasma-wall interaction modelling: Lessons learned from metallic devices

    S. Wiesen

    2017-08-01

    Full Text Available Robust power exhaust schemes employing impurity seeding are needed for target operational scenarios in present day tokamak devices with metallic plasma-facing components (PFCs. For an electricity-producing fusion power plant at power density Psep/R>15MW/m divertor detachment is a requirement for heat load mitigation. 2D plasma edge transport codes like the SOLPS code as well as plasma-wall interaction (PWI codes are key to disentangle relevant physical processes in power and particle exhaust. With increased quantitative credibility in such codes more realistic and physically sound estimates of the life-time expectations and performance of metallic PFCs can be accomplished for divertor conditions relevant for ITER and DEMO. An overview is given on the recent progress of plasma edge and PWI modelling activities for (carbon-free metallic devices, that include results from JET with the ITER-like wall, ASDEX Upgrade and Alcator C-mod. It is observed that metallic devices offer an opportunity to progress the understanding of underlying plasma physics processes in the edge. The validation of models can be substantially improved by eliminating carbon from the experiment as well as from the numerical system with reduced degrees of freedom as no chemical sputtering from amorphous carbon layers and no carbon or hydro-carbon transport are present. With the absence of carbon as the primary plasma impurity and given the fact that the physics of the PWI at metallic walls is less complex it is possible to isolate the crucial plasma physics processes relevant for particle and power exhaust. For a reliable 2D dissipative plasma exhaust model these are: cross-field drifts, complete kinetic neutral physics, geometry effects (including main-chamber, divertor and sub-divertor structures, SOL transport reflecting also the non-diffusive nature of anomalous transport, as well as transport within the pedestal region in case of significant edge impurity radiation

  4. Pareto-Lognormal Modeling of Known and Unknown Metal Resources. II. Method Refinement and Further Applications

    Agterberg, Frits

    2017-01-01

    Pareto-lognormal modeling of worldwide metal deposit size–frequency distributions was proposed in an earlier paper (Agterberg in Nat Resour 26:3–20, 2017). In the current paper, the approach is applied to four metals (Cu, Zn, Au and Ag) and a number of model improvements are described and illustrated in detail for copper and gold. The new approach has become possible because of the very large inventory of worldwide metal deposit data recently published by Patiño Douce (Nat Resour 25:97–124, 2016c). Worldwide metal deposits for Cu, Zn and Ag follow basic lognormal size–frequency distributions that form straight lines on lognormal Q–Q plots. Au deposits show a departure from the straight-line model in the vicinity of their median size. Both largest and smallest deposits for the four metals taken as examples exhibit hyperbolic size–frequency relations and their Pareto coefficients are determined by fitting straight lines on log rank–log size plots. As originally pointed out by Patiño Douce (Nat Resour Res 25:365–387, 2016d), the upper Pareto tail cannot be distinguished clearly from the tail of what would be a secondary lognormal distribution. The method previously used in Agterberg (2017) for fitting the bridge function separating the largest deposit size–frequency Pareto tail from the basic lognormal is significantly improved in this paper. A new method is presented for estimating the approximate deposit size value at which the upper tail Pareto comes into effect. Although a theoretical explanation of the proposed Pareto-lognormal distribution model is not a required condition for its applicability, it is shown that existing double Pareto-lognormal models based on Brownian motion generalizations of the multiplicative central limit theorem are not applicable to worldwide metal deposits. Neither are various upper tail frequency amplification models in their present form. Although a physicochemical explanation remains possible, it is argued that

  5. Pareto-Lognormal Modeling of Known and Unknown Metal Resources. II. Method Refinement and Further Applications

    Agterberg, Frits, E-mail: agterber@nrcan.gc.ca [Geological Survey of Canada (Canada)

    2017-07-01

    Pareto-lognormal modeling of worldwide metal deposit size–frequency distributions was proposed in an earlier paper (Agterberg in Nat Resour 26:3–20, 2017). In the current paper, the approach is applied to four metals (Cu, Zn, Au and Ag) and a number of model improvements are described and illustrated in detail for copper and gold. The new approach has become possible because of the very large inventory of worldwide metal deposit data recently published by Patiño Douce (Nat Resour 25:97–124, 2016c). Worldwide metal deposits for Cu, Zn and Ag follow basic lognormal size–frequency distributions that form straight lines on lognormal Q–Q plots. Au deposits show a departure from the straight-line model in the vicinity of their median size. Both largest and smallest deposits for the four metals taken as examples exhibit hyperbolic size–frequency relations and their Pareto coefficients are determined by fitting straight lines on log rank–log size plots. As originally pointed out by Patiño Douce (Nat Resour Res 25:365–387, 2016d), the upper Pareto tail cannot be distinguished clearly from the tail of what would be a secondary lognormal distribution. The method previously used in Agterberg (2017) for fitting the bridge function separating the largest deposit size–frequency Pareto tail from the basic lognormal is significantly improved in this paper. A new method is presented for estimating the approximate deposit size value at which the upper tail Pareto comes into effect. Although a theoretical explanation of the proposed Pareto-lognormal distribution model is not a required condition for its applicability, it is shown that existing double Pareto-lognormal models based on Brownian motion generalizations of the multiplicative central limit theorem are not applicable to worldwide metal deposits. Neither are various upper tail frequency amplification models in their present form. Although a physicochemical explanation remains possible, it is argued that

  6. Enhancement of seeding for electroless Cu plating of metallic barrier layers by using alkyl self-assembled monolayers

    Chen, Sung-Te [Department of Electronic Engineering, Hsiuping University of Science and Technology, Dali 412, Taichung, Taiwan (China); Chung, Yu-Cheng [Department of Materials Science and Engineering, Feng Chia University, Taichung 407, Taiwan (China); Fang, Jau-Shiung [Department of Materials Science and Engineering, National Formosa University, Huwei 632, Taiwan (China); Cheng, Yi-Lung [Department of Electrical Engineering, National Chi-Nan University, Puli, Nantou 545, Taiwan (China); Chen, Giin-Shan, E-mail: gschen@fcu.edu.tw [Department of Materials Science and Engineering, Feng Chia University, Taichung 407, Taiwan (China)

    2017-05-31

    Highlights: • Ta barrier layers are used as model substrates for seeding of electroless plating. • Ta layers seeded with Ta-OH yield seeds with limited density and large size (>10 nm). • Substantial improvement of seeding is obtained with functionalized SAMs. • The mechanism of seeding improvement by functionalized SAMs is clearly clarified. - Abstract: Tethering a self-assembled monolayer (SAM) on ultralow-k (porous) dielectric materials as a seed-trapping layer for electroless Cu plating has been extensively studied. By contrast, literature on direct electroless Cu plating of metallic barrier layers assisted by SAMs is scarce. Therefore, Ta, a crucial component of barrier materials for Cu interconnect metallization, was investigated as a model substrate for a new seeding (Ni catalyst formation) process of electroless Cu plating. Transmission and scanning electron microscopies indicated that catalytic particles formed on Ta films through Ta−OH groups tend to become aggregates with an average size of 14 nm and density of 2 × 10{sup 15} m{sup −2}. By contrast, Ta films with a plasma-functionalized SAM tightly bound catalytic particles without agglomeration, thus yielding a markedly smaller size (3 nm) and higher density (3 × 10{sup 16} m{sup −2}; one order greater than those formed by other novel methods). X-ray photoelectron spectroscopy clearly identified the types of material species and functional groups induced at each step of the seeding process. Moreover, the phase of the catalytic particles, either nickel alkoxide, Ni(OH){sub 2}, or metallic Ni, along with the seed-bonding mechanism, was also unambiguously distinguished. The enhancement of film-formation quality of Cu by the new seeding process was thus demonstrated.

  7. Simple and accurate model for voltage-dependent resistance of metallic carbon nanotube interconnects: An ab initio study

    Yamacli, Serhan; Avci, Mutlu

    2009-01-01

    In this work, development of a voltage dependent resistance model for metallic carbon nanotubes is aimed. Firstly, the resistance of metallic carbon nanotube interconnects are obtained from ab initio simulations and then the voltage dependence of the resistance is modeled through regression. Self-consistent non-equilibrium Green's function formalism combined with density functional theory is used for calculating the voltage dependent resistance of metallic carbon nanotubes. It is shown that voltage dependent resistances of carbon nanotubes can be accurately modeled as a polynomial function which enables rapid integration of carbon nanotube interconnect models into electronic design automation tools.

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

    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...

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

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

    2017-10-01

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

  10. Biased resistor network model for electromigration failure and related phenomena in metallic lines

    Pennetta, C.; Alfinito, E.; Reggiani, L.; Fantini, F.; Demunari, I.; Scorzoni, A.

    2004-11-01

    Electromigration phenomena in metallic lines are studied by using a biased resistor network model. The void formation induced by the electron wind is simulated by a stochastic process of resistor breaking, while the growth of mechanical stress inside the line is described by an antagonist process of recovery of the broken resistors. The model accounts for the existence of temperature gradients due to current crowding and Joule heating. Alloying effects are also accounted for. Monte Carlo simulations allow the study within a unified theoretical framework of a variety of relevant features related to the electromigration. The predictions of the model are in excellent agreement with the experiments and in particular with the degradation towards electrical breakdown of stressed Al-Cu thin metallic lines. Detailed investigations refer to the damage pattern, the distribution of the times to failure (TTFs), the generalized Black’s law, the time evolution of the resistance, including the early-stage change due to alloying effects and the electromigration saturation appearing at low current densities or for short line lengths. The dependence of the TTFs on the length and width of the metallic line is also well reproduced. Finally, the model successfully describes the resistance noise properties under steady state conditions.

  11. Dubinin-Astakhov model for acetylene adsorption on metal-organic frameworks

    Cheng, Peifu; Hu, Yun Hang

    2016-01-01

    Graphical abstract: It was demonstrated that Dubinin-Astakhov equation can be exploited as a general isotherm model for C2H2 adsorption on metal-organic frameworks (MOFs), including MOF-5, ZIF-8, HKUST-1, and MIL-53. - Highlights: • Dubinin-Astakhov equation is demonstrated to be a general model for C_2H_2 adsorption on metal-organic frameworks (MOFs). • Surface areas obtained with Dubinin-Astakhov equation from C_2H_2 adsorption on MOFs are consistent with BET surface areas from N_2 adsorption. • C_2H_2 on MOF-5, ZIF-8, and MIL-53 is a physical adsorption, whereas its adsorption on HKUST-1 is due to a chemical bonding. - Abstract: Acetylene (C_2H_2) is explosive at a pressure above 29 psi, causing a safety issue for its storage and applications. C_2H_2 adsorption on metal-organic frameworks (MOFs) has been explored to solve the issue. However, a suitable isotherm equation for C_2H_2 adsorption on various MOFs has not been found. In this paper, it was demonstrated that Dubinin-Astakhov equation can be exploited as a general isotherm model to depict C_2H_2 adsorption on MOF-5, ZIF-8, HKUST-1, and MIL-53. In contrast, commonly used Langmuir and BET models exhibited their inapplicability for C_2H_2 adsorption on those MOFs.

  12. A Model Based Approach to Increase the Part Accuracy in Robot Based Incremental Sheet Metal Forming

    Meier, Horst; Laurischkat, Roman; Zhu Junhong

    2011-01-01

    One main influence on the dimensional accuracy in robot based incremental sheet metal forming results from the compliance of the involved robot structures. Compared to conventional machine tools the low stiffness of the robot's kinematic results in a significant deviation of the planned tool path and therefore in a shape of insufficient quality. To predict and compensate these deviations offline, a model based approach, consisting of a finite element approach, to simulate the sheet forming, and a multi body system, modeling the compliant robot structure, has been developed. This paper describes the implementation and experimental verification of the multi body system model and its included compensation method.

  13. Modeling of constituent redistribution in U-Pu-Zr metallic fuel

    Kim, Yeon Soo [Argonne National Laboratory, Nuclear Engineering, RERTR, 9700 South Cass Avenue, Argonne, IL 60439 (United States)]. E-mail: yskim@anl.gov; Hayes, S.L. [Idaho National Laboratory, P.O. Box 1625, Idaho Falls, ID 83415-6188 (United States); Hofman, G.L. [Argonne National Laboratory, Nuclear Engineering, RERTR, 9700 South Cass Avenue, Argonne, IL 60439 (United States); Yacout, A.M. [Argonne National Laboratory, Nuclear Engineering, RERTR, 9700 South Cass Avenue, Argonne, IL 60439 (United States)

    2006-12-01

    A computer model was developed to analyze constituent redistribution in U-Pu-Zr metallic nuclear fuels. Diffusion and thermochemical properties were parametrically determined to fit the postirradiation data from a fuel test performed in the Experimental Breeder Reactor II (EBR-II). The computer model was used to estimate redistribution profiles of fuels proposed for the conceptual designs of small modular fast reactors. The model results showed that the level of redistribution of the fuel constituents of the designs was similar to the measured data from EBR-II.

  14. A mechanical model of a non-uniform ionomeric polymer metal composite actuator

    Anton, Mart; Aabloo, Alvo; Punning, Andres; Kruusmaa, Maarja

    2008-01-01

    This paper describes a mechanical model of an IPMC (ionomeric polymer metal composite) actuator in a cantilever beam configuration. The main contribution of our model is that it gives the most detailed description reported so far of the quasistatic mechanical behaviour of the actuator with non-uniform bending at large deflections. We also investigate a case where part of an IPMC actuator is replaced with a rigid elongation and demonstrate that this configuration would make the actuator behave more linearly. The model is experimentally validated with MuscleSheet(TM) IPMCs, purchased from BioMimetics Inc

  15. 2D modeling of direct laser metal deposition process using a finite particle method

    Anedaf, T.; Abbès, B.; Abbès, F.; Li, Y. M.

    2018-05-01

    Direct laser metal deposition is one of the material additive manufacturing processes used to produce complex metallic parts. A thorough understanding of the underlying physical phenomena is required to obtain a high-quality parts. In this work, a mathematical model is presented to simulate the coaxial laser direct deposition process tacking into account of mass addition, heat transfer, and fluid flow with free surface and melting. The fluid flow in the melt pool together with mass and energy balances are solved using the Computational Fluid Dynamics (CFD) software NOGRID-points, based on the meshless Finite Pointset Method (FPM). The basis of the computations is a point cloud, which represents the continuum fluid domain. Each finite point carries all fluid information (density, velocity, pressure and temperature). The dynamic shape of the molten zone is explicitly described by the point cloud. The proposed model is used to simulate a single layer cladding.

  16. A tentative opinion of modeling plasma formation in metallic wire Z pinch

    Ding Ning

    2002-01-01

    Numerous experiments in both single wire and in wire arrays have attracted much attention. For the wire array Z-pinch implosions the plasma formation in the metallic wire Z pinches is a key question. By means of analyzing a number of single-wire and multi-wire experiments, two models to describe the behavior of a wire array Z-pinch in initial phase are suggested. In this phase each wire carries a rising current and behaves independently in a way similar to that found in single wire Z-pinch experiments in which a comparable current in one wire is employed. Based on one- or/and two-dimensional magnetohydrodynamics (MHD) theory, one model is used to simulate the electrical explosion stage of the metallic wire, another is used to simulate the wire-plasma formation stage

  17. One Dimension Analytical Model of Normal Ballistic Impact on Ceramic/Metal Gradient Armor

    Liu Lisheng; Zhang Qingjie; Zhai Pengcheng; Cao Dongfeng

    2008-01-01

    An analytical model of normal ballistic impact on the ceramic/metal gradient armor, which is based on modified Alekseevskii-Tate equations, has been developed. The process of gradient armour impacted by the long rod can be divided into four stages in this model. First stage is projectile's mass erosion or flowing phase, mushrooming phase and rigid phase; second one is the formation of comminuted ceramic conoid; third one is the penetration of gradient layer and last one is the penetration of metal back-up plate. The equations of third stage have been advanced by assuming the behavior of gradient layer as rigid-plastic and considering the effect of strain rate on the dynamic yield strength

  18. One Dimension Analytical Model of Normal Ballistic Impact on Ceramic/Metal Gradient Armor

    Liu, Lisheng; Zhang, Qingjie; Zhai, Pengcheng; Cao, Dongfeng

    2008-02-01

    An analytical model of normal ballistic impact on the ceramic/metal gradient armor, which is based on modified Alekseevskii-Tate equations, has been developed. The process of gradient armour impacted by the long rod can be divided into four stages in this model. First stage is projectile's mass erosion or flowing phase, mushrooming phase and rigid phase; second one is the formation of comminuted ceramic conoid; third one is the penetration of gradient layer and last one is the penetration of metal back-up plate. The equations of third stage have been advanced by assuming the behavior of gradient layer as rigid-plastic and considering the effect of strain rate on the dynamic yield strength.

  19. Model evaluation of the phytoextraction potential of heavy metal hyperaccumulators and non-hyperaccumulators.

    Liang, Hong-Ming; Lin, Ting-Hsiang; Chiou, Jeng-Min; Yeh, Kuo-Chen

    2009-06-01

    Evaluation of the remediation ability of zinc/cadmium in hyper- and non-hyperaccumulator plant species through greenhouse studies is limited. To bridge the gap between greenhouse studies and field applications for phytoextraction, we used published data to examine the partitioning of heavy metals between plants and soil (defined as the bioconcentration factor). We compared the remediation ability of the Zn/Cd hyperaccumulators Thlaspi caerulescens and Arabidopsis halleri and the non-hyperaccumulators Nicotiana tabacum and Brassica juncea using a hierarchical linear model (HLM). A recursive algorithm was then used to evaluate how many harvest cycles were required to clean a contaminated site to meet Taiwan Environmental Protection Agency regulations. Despite the high bioconcentration factor of both hyperaccumulators, metal removal was still limited because of the plants' small biomass. Simulation with N. tabacum and the Cadmium model suggests further study and development of plants with high biomass and improved phytoextraction potential for use in environmental cleanup.

  20. Model for the evolution of network dislocation density in irradiated metals

    Garner, F.A.; Wolfer, W.G.

    1982-01-01

    It is a well-known fact that the total dislocation density that evolves in irradiated metals is a strong function of irradiation temperature. The dislocation density comprises two components, however, and only one of these (Frank loops) retains its temperature dependence at high fluence. The network dislocation density approaches a saturation level which is relatively insensitive to starting microstructure, stress, irradiation temperature, displacement rate and helium level. The latter statement is supported in this paper by a review of published microstructural data. A model has been developed to explain the insensitivity to many variables of the saturation network dislocation density in irradiated metals. This model also explains how the rate of approach to saturation can be sensitive to displacement rate and temperature while the saturation level itself is not dependent on temperature

  1. Free volume model: High-temperature deformation of a Zr-based bulk metallic glass

    Bletry, M.; Guyot, P.; Blandin, J.J.; Soubeyroux, J.L.

    2006-01-01

    The homogeneous deformation of a zirconium-based bulk metallic glass is investigated in the glass transition region. Compression tests at different temperatures and strain rates have been conducted. The mechanical behavior is analyzed in the framework of the free volume model, taking into account the dependence of the flow defect concentration on deformation. The activation volume is evaluated and allows one to gather the viscosity data (for the different strain rates and temperatures) on a unique master curve. It is also shown that, due to the relation between flow defect concentration and free volume, it is not possible to deduce the equilibrium flow defect concentration directly from mechanical measurements. However, if this parameter is arbitrarily chosen, mechanical measurements give access to the other parameters of the model, these parameters for the alloy under investigation being of the same order of magnitude as those for other metallic glasses

  2. Numerical modelling of adsorption of metallic particles on graphite substrate via molecular dynamics simulation

    Rafii-Tabar, H.

    1998-01-01

    A computer-based numerical modelling of the adsorption process of gas phase metallic particles on the surface of a graphite substrate has been performed via the application of molecular dynamics simulation method. The simulation related to an extensive STM-based experiment performed in this field, and reproduces part of the experimental results. Both two-body and many-body inter-atomic potentials have been employed. A Morse-type potential describing the metal-carbon interactions at the interface was specially formulated for this modelling. Intercalation of silver in graphite has been observed as well as the correct alignments of monomers, dimers and two-dimensional islands on the surface. (author)

  3. Modelling of atmospheric transport of heavy metals emitted from Polish power sector

    Zysk, Janusz

    2016-01-01

    Modelling of atmospheric transport of heavy metals emitted from Polish power sector. Many studies have been conducted to investigate the atmospheric heavy metals contamination and its deposition to ecosystems. The increasing attention to mercury pollution has been mainly driven by the growing evidence of its negative impacts on wildlife, ecosystems and particularly human health. Lead and cadmium are also toxics which are being emitted into the atmosphere by anthropogenic as well as natural sources. The harmful influence of these three heavy metals was underlined in the Aarhus Protocol on Heavy Metals of 1998. The Parties of this protocol (including Poland) are obligated to reduce emissions, observe the transport and the amounts of lead, mercury and cadmium in the environment. Poland is one of the biggest emitter of mercury, lead and cadmium in Europe mainly due to emission from coal combustion processes. Therefore in Poland, research efforts to study the heavy metals emission, atmospheric transport, concentration and deposition are extremely important. The objectives of this work were twofold: - The practical objective was to develop and run a model to represent the atmospheric dispersion of mercury and to implement it in the air quality modelling platform Polyphemus.- The scientific objective was to perform heavy metals dispersion studies over Europe and detailed studies of the impact of the polish power sector on the air quality regarding mercury, cadmium and lead. To meet the declared aim, a new mercury chemical model was implemented into the Polyphemus air quality system. The scientific literature was reviewed regarding mercury chemistry and mercury chemical models. It can be concluded that the chemistry of mercury is still not well known. The models also differ in the way of calculating the dry and wet deposition of mercury. The elemental gaseous mercury ambient concentrations are evenly distributed, on the contrary, high variations in the spatial gradients of

  4. Multi-Scale Modeling of Microstructural Evolution in Structural Metallic Systems

    Zhao, Lei

    Metallic alloys are a widely used class of structural materials, and the mechanical properties of these alloys are strongly dependent on the microstructure. Therefore, the scientific design of metallic materials with superior mechanical properties requires the understanding of the microstructural evolution. Computational models and simulations offer a number of advantages over experimental techniques in the prediction of microstructural evolution, because they can allow studies of microstructural evolution in situ, i.e., while the material is mechanically loaded (meso-scale simulations), and bring atomic-level insights into the microstructure (atomistic simulations). In this thesis, we applied a multi-scale modeling approach to study the microstructural evolution in several metallic systems, including polycrystalline materials and metallic glasses (MGs). Specifically, for polycrystalline materials, we developed a coupled finite element model that combines phase field method and crystal plasticity theory to study the plasticity effect on grain boundary (GB) migration. Our model is not only coupled strongly (i.e., we include plastic driving force on GB migration directly) and concurrently (i.e., coupled equations are solved simultaneously), but also it qualitatively captures such phenomena as the dislocation absorption by mobile GBs. The developed model provides a tool to study the microstructural evolution in plastically deformed metals and alloys. For MGs, we used molecular dynamics (MD) simulations to investigate the nucleation kinetics in the primary crystallization in Al-Sm system. We calculated the time-temperature-transformation curves for low Sm concentrations, from which the strong suppressing effect of Sm solute on Al nucleation and its influencing mechanism are revealed. Also, through the comparative analysis of both Al attachment and Al diffusion in MGs, it has been found that the nucleation kinetics is controlled by interfacial attachment of Al, and that

  5. Regional models of metal production in Western Asia in the Chalcolithic, Early and Middle Bronze Ages

    Avilova, Liudmila

    2008-06-01

    Full Text Available The objective of this work is the reconstruction and comparative analysis of regional models of metal production in the Chalcolithic, Early and Middle Bronze Ages. The work is based on the statistical analysis of unique computer database on archaeological metal finds from four regions of the Near East: Anatolia, Mesopotamia, the Levant, and Iran. The materials are analysed by four indicators: distribution by the chronological periods, artefacts’ function, proportion of used metals and copper- based alloys. The author presents a series of conclusions concerning the preconditions for the beginnings of metal production in Western Asia and the pioneering role of Iran in its emergence, the important role the piedmont territories played in the development of metal production, the leap-like pattern of production dynamics shown by the periods, and its relation to the spread of a producing economy, long-distance exchange, and the emergence of the early civilizations.

    El objetivo de este trabajo es la reconstrucción y análisis comparativo de modelos regionales de producción metalúrgica del Calcolítico y la Edad del Bronce Inicial y Media. Se basa en el análisis estadístico de una base de datos única sobre hallazgos metálicos de cuatro regiones del Próximo Oriente: Anatolia, Mesopotamia, el Levante e Irán. Los materiales se analizan atendiendo a cuatro variables: períodos cronológicos, función de los artefactos, proporción de los metales usados y las distintas aleaciones del cobre. La autora aporta una serie de conclusiones respecto a las precondiciones para los inicios de la producción metalúrgica en el Oeste Asiático; sobre el papel pionero de Irán en su aparición; la importancia de los piedemontes en su desarrollo; el patrón no continuo que se observa en las dinámicas de producción por periodos; y su relación con la expansión de la economía de producción, el intercambio a larga distancia y la aparición de las

  6. 3-D Modelling of Electromagnetic, Thermal, Mechanical and Metallurgical Couplings in Metal Forming Processes

    Chenot, Jean-Loup; Bay, Francois

    2007-01-01

    The different stages of metal forming processes often involve - beyond the mechanical deformations processes - other physical coupled problems, such as heat transfer, electromagnetism or metallurgy. The purpose of this paper is to focus on problems involving electromagnetic couplings. After a brief recall on electromagnetic modeling, we shall then focus on induction heating processes and present some results regarding heat transfer, as well as mechanical couplings. A case showing coupling for metallurgic microstructure evolution will conclude this paper

  7. Modeling macro-and microstructures of Gas-Metal-Arc Welded HSLA-100 steel

    Yang, Z.; Debroy, T.

    1999-06-01

    Fluid flow and heat transfer during gas-metal-arc welding (GMAW) of HSLA-100 steel were studied using a transient, three-dimensional, turbulent heat transfer and fluid flow model. The temperature and velocity fields, cooling rates, and shape and size of the fusion and heat-affected zones (HAZs) were calculated. A continuous-cooling-transformation (CCT) diagram was computed to aid in the understanding of the observed weld metal microstructure. The computed results demonstrate that the dissipation of heat and momentum in the weld pool is significantly aided by turbulence, thus suggesting that previous modeling results based on laminar flow need to be re-examined. A comparison of the calculated fusion and HAZ geometries with their corresponding measured values showed good agreement. Furthermore, “finger” penetration, a unique geometric characteristic of gas-metal-arc weld pools, could be satisfactorily predicted from the model. The ability to predict these geometric variables and the agreement between the calculated and the measured cooling rates indicate the appropriateness of using a turbulence model for accurate calculations. The microstructure of the weld metal consisted mainly of acicular ferrite with small amounts of bainite. At high heat inputs, small amounts of allotriomorphic and Widmanstätten ferrite were also observed. The observed microstructures are consistent with those expected from the computed CCT diagram and the cooling rates. The results presented here demonstrate significant promise for understanding both macro-and microstructures of steel welds from the combination of the fundamental principles from both transport phenomena and phase transformation theory.

  8. Axisymmetric modeling of ultrashort-pulse laser interactions with thin metal film

    E. Majchrzak

    2011-10-01

    Full Text Available The hyperbolic two-temperature model is used in order to describe the heat propagation in metal film subjected to an ultrashort-pulse laser heating. An axisymmetric heat soureceewith Gaussian temporeal and spatial distributions has been taken into account. At the stage of numerical computations the finite difference method is used. In the final part of the paper the examples of computations are shown.

  9. Generalized computational model for high-pressure metal hydrides with variable thermal properties

    Mazzucco, Andrea; Rokni, Masoud

    2015-01-01

    This study considers a detailed 1D fueling model applied to a metal hydride system, with Ti1.1CrMn as the absorbing alloy, to predict the weight fraction of the absorbed hydrogen and the solid bed temperature. Dependencies of thermal conductivity and specific heat capacity upon pressure...... is estimated to be approximately 10%. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved....

  10. A metallic solution model with adjustable parameter for describing ternary thermodynamic properties from its binary constituents

    Fang Zheng; Qiu Guanzhou

    2007-01-01

    A metallic solution model with adjustable parameter k has been developed to predict thermodynamic properties of ternary systems from those of its constituent three binaries. In the present model, the excess Gibbs free energy for a ternary mixture is expressed as a weighted probability sum of those of binaries and the k value is determined based on an assumption that the ternary interaction generally strengthens the mixing effects for metallic solutions with weak interaction, making the Gibbs free energy of mixing of the ternary system more negative than that before considering the interaction. This point is never considered in the models currently reported, where the only difference in a geometrical definition of molar values of components is considered that do not involve thermodynamic principles but are completely empirical. The current model describes the results of experiments very well, and by adjusting the k value also agrees with those from models used widely in the literature. Three ternary systems, Mg-Cu-Ni, Zn-In-Cd, and Cd-Bi-Pb are recalculated to demonstrate the method of determining k and the precision of the model. The results of the calculations, especially those in Mg-Cu-Ni system, are better than those predicted by the current models in the literature

  11. MATHEMATICAL AND CHEMOMETRICAL MODELS – TOOLS TO EVALUATE HEAVY METALS CONTAMINATION

    Despina Maria Bordean

    2017-11-01

    Full Text Available The aim of the this study is to present a combined view of bio – geo - chemistry, soil – plant interactions, mathematic models and statistic analysis, based on the correlation between the levels of soil contamination, and the remanence of polluting substances in soil and respectively in harvested fruits and vegetables. Most of the mathematical models which describe plant - soil interactions are integrated in plant growth models or climate change models. The models presented by this paper are Soil – Plant Interaction Models, Pollution Indices, The Indices for Evaluating the Adaptative Strategies of Plants and Chemo-metrical Methods, and they have the role to synthesize and evaluate the information regarding heavy metals contamination.

  12. Kinetic model for mechanical twinning and its application for intensive loading of metals

    Mayer Alexander

    2015-01-01

    Full Text Available In this report, we present our twinning model intended for simulation of the dynamic deformation of metals with low values of the stacking fault energy, as well as the results of application of the model to numerical simulation of intensive loading of metals. Generation of a twin is described as an appearance of a stacking fault with size more than some critical value, while growth of a twin is considered as a cooperative movement of partial dislocation along the stacking fault. The twin nucleation rate is expressed through the energy released due to annihilation of dislocations. Movement of partial dislocations in the course of twin growth passes under the action of elastic stress field and phonon drag. The surface energy of the growing twin continuously increases which leads to the appearance of an additional force. Application of this model allows us to investigate plastic response of metals at various dynamic loading conditions and initial defect structures. Influence of twinning at Taylor rod compaction experiments is analyzed including formation of the shape of the lateral surface.

  13. Mathematical modeling of heavy metals contamination from MSW landfill site in Khon Kaen, Thailand.

    Tantemsapya, N; Naksakul, Y; Wirojanagud, W

    2011-01-01

    Kham Bon landfill site is one of many municipality waste disposal sites in Thailand which are in an unsanitary condition. The site has been receiving municipality wastes without separating hazardous waste since 1968. Heavy metals including, Pb, Cr and Cd are found in soil and groundwater around the site, posing a health risk to people living nearby. In this research, contamination transport modelling of Pb, Cr and Cd was simulated using MODFLOW for two periods, at the present (2010) and 20 years prediction (2030). Model results showed that heavy metals, especially Pb and Cr migrated toward the north-eastern and south-eastern direction. The 20 years prediction showed that, heavy metals tend to move from the top soil to the deeper aquifer. The migration would not exceed 500 m radius from the landfill centre in the next 20 years, which is considered to be a slow process. From the simulation model, it is recommended that a mitigation measure should be performed to reduce the risk from landfill contamination. Hazardous waste should be separated for proper management. Groundwater contamination in the aquifer should be closely monitored. Consumption of groundwater in a 500 m radius must be avoided. In addition, rehabilitation of the landfill site should be undertaken to prevent further mobilization of pollutants.

  14. A Theoretical Model for Estimation of Yield Strength of Fiber Metal Laminate

    Bhat, Sunil; Nagesh, Suresh; Umesh, C. K.; Narayanan, S.

    2017-08-01

    The paper presents a theoretical model for estimation of yield strength of fiber metal laminate. Principles of elasticity and formulation of residual stress are employed to determine the stress state in metal layer of the laminate that is found to be higher than the stress applied over the laminate resulting in reduced yield strength of the laminate in comparison with that of the metal layer. The model is tested over 4A-3/2 Glare laminate comprising three thin aerospace 2014-T6 aluminum alloy layers alternately bonded adhesively with two prepregs, each prepreg built up of three uni-directional glass fiber layers laid in longitudinal and transverse directions. Laminates with prepregs of E-Glass and S-Glass fibers are investigated separately under uni-axial tension. Yield strengths of both the Glare variants are found to be less than that of aluminum alloy with use of S-Glass fiber resulting in higher laminate yield strength than with the use of E-Glass fiber. Results from finite element analysis and tensile tests conducted over the laminates substantiate the theoretical model.

  15. Development of thermohydraulic codes for modeling liquid metal boiling in LMR fuel subassemblies

    Sorokin, G.A.; Avdeev, E.F.; Zhukov, A.V.; Bogoslovskaya, G.P.; Sorokin, A.P.

    2000-01-01

    An investigation into the reactor core accident cooling, which are associated with the power grow up or switch off circulation pumps in the event of the protective equipment comes into action, results in the problem of liquid metal boiling heat transfer. Considerable study has been given over the last 30 years to alkaline metal boiling including researches of heat transfer, boiling patterns, hydraulic resistance, crisis of heat transfer, initial heating up, boiling onset and instability of boiling. The results of these investigations have shown that the process of liquid metal boiling has substantial features in comparison with water boiling. Mathematical modeling of two phase flows in fast reactor fuel subassemblies have been developed intensively. Significant success has been achieved in formulation of two phase flow through the pin bundle and in their numerical realization. Currently a set of codes for thermohydraulic analysis of two phase flows in fast reactor subassembly have been developed with 3D macrotransfer governing equations. These codes are used for analysis of boiling onset and liquid metals boiling in fuel subassemblies during loss-of-coolant accidents, of warming up of reactor core, of blockage of some part of flow cross section in fuel subassembly. (author)

  16. Atomistic modeling of metal surfaces under electric fields: direct coupling of electric fields to a molecular dynamics algorithm

    Djurabekova, Flyura; Pohjonen, Aarne; Nordlund, Kai

    2011-01-01

    The effect of electric fields on metal surfaces is fairly well studied, resulting in numerous analytical models developed to understand the mechanisms of ionization of surface atoms observed at very high electric fields, as well as the general behavior of a metal surface in this condition. However, the derivation of analytical models does not include explicitly the structural properties of metals, missing the link between the instantaneous effects owing to the applied field and the consequent response observed in the metal surface as a result of an extended application of an electric field. In the present work, we have developed a concurrent electrodynamic–molecular dynamic model for the dynamical simulation of an electric-field effect and subsequent modification of a metal surface in the framework of an atomistic molecular dynamics (MD) approach. The partial charge induced on the surface atoms by the electric field is assessed by applying the classical Gauss law. The electric forces acting on the partially...

  17. Bioavailability of particulate metal to zebra mussels: biodynamic modelling shows that assimilation efficiencies are site-specific.

    Bourgeault, Adeline; Gourlay-Francé, Catherine; Priadi, Cindy; Ayrault, Sophie; Tusseau-Vuillemin, Marie-Hélène

    2011-12-01

    This study investigates the ability of the biodynamic model to predict the trophic bioaccumulation of cadmium (Cd), chromium (Cr), copper (Cu), nickel (Ni) and zinc (Zn) in a freshwater bivalve. Zebra mussels were transplanted to three sites along the Seine River (France) and collected monthly for 11 months. Measurements of the metal body burdens in mussels were compared with the predictions from the biodynamic model. The exchangeable fraction of metal particles did not account for the bioavailability of particulate metals, since it did not capture the differences between sites. The assimilation efficiency (AE) parameter is necessary to take into account biotic factors influencing particulate metal bioavailability. The biodynamic model, applied with AEs from the literature, overestimated the measured concentrations in zebra mussels, the extent of overestimation being site-specific. Therefore, an original methodology was proposed for in situ AE measurements for each site and metal. Copyright © 2011 Elsevier Ltd. All rights reserved.

  18. Modeling of Groundwater Resources Heavy Metals Concentration Using Soft Computing Methods: Application of Different Types of Artificial Neural Networks

    Meysam Alizamir

    2017-09-01

    Full Text Available Nowadays, groundwater resources play a vital role as a source of drinking water in arid and semiarid regions and forecasting of pollutants content in these resources is very important. Therefore, this study aimed to compare two soft computing methods for modeling Cd, Pb and Zn concentration in groundwater resources of Asadabad Plain, Western Iran. The relative accuracy of several soft computing models, namely multi-layer perceptron (MLP and radial basis function (RBF for forecasting of heavy metals concentration have been investigated. In addition, Levenberg-Marquardt, gradient descent and conjugate gradient training algorithms were utilized for the MLP models. The ANN models for this study were developed using MATLAB R 2014 Software program. The MLP performs better than the other models for heavy metals concentration estimation. The simulation results revealed that MLP model was able to model heavy metals concentration in groundwater resources favorably. It generally is effectively utilized in environmental applications and in the water quality estimations. In addition, out of three algorithms, Levenberg-Marquardt was better than the others were. This study proposed soft computing modeling techniques for the prediction and estimation of heavy metals concentration in groundwater resources of Asadabad Plain. Based on collected data from the plain, MLP and RBF models were developed for each heavy metal. MLP can be utilized effectively in applications of prediction of heavy metals concentration in groundwater resources of Asadabad Plain.

  19. Modeling the effect of pH on biosorption of heavy metals by citrus peels

    Schiewer, Silke; Patil, Santosh B.

    2008-01-01

    Biosorption by materials such as citrus peels could be a cost effective technique for removing toxic heavy metals from wastewater. Orange peels, lemon peels and lemon-based protonated pectin peels (PPP) had Langmuir sorption capacities of 0.7-1.2 mequiv./g (39-67 mg/g) of Cd per biosorbent dry weight. A potentiometric titration was interpreted using a continuous pK a spectrum approach. It revealed four acidic sites with pK a values of 3.8, 6.4, 8.4 and 10.7, and a total site quantity of 1.14 mequiv./g. Sorption isotherms of untreated citrus peels showed an unusual shape with two plateau values. Protonated pectin peels on the other hand showed a typical Langmuir behavior with a higher sorption capacity than untreated peels. At lower pH, metal binding was reduced due to increased competition by protons. This was modeled using pH-sensitive isotherm equations. It was not necessary to assume four binding sites; using one site with pK a 3.8 and a quantity of 1.14 mequiv./g was sufficient. It was possible to accurately predict metal uptake at one pH using the metal binding constant determined at a different pH. A 1:1 stoichiometry model fit the sorption isotherms shape better than a 1:2 stoichiometry. For constant pH, the 1:1 stoichiometry reduces to the Langmuir model

  20. Geochemical modelling and speciation studies of metal pollutants present in selected water systems in South Africa

    Magu, M. M.; Govender, P. P.; Ngila, J. C.

    2016-04-01

    Metal pollutants in water poses great threats to living beings and hence requires to be monitored regularly to avoid loss of lives. Various analytical methods are available to monitor these pollutants in water and can be improved with time. Modelling of metal pollutants in any water system helps chemists, engineers and environmentalists to greatly understand the various chemical processes in such systems. Water samples were collected from waste water treatment plant and river from highlands close to its source all the way to the ocean as it passing through areas with high anthropogenic activities. Pre-concentration of pollutants in the samples was done through acid digestion and metal pollutants were analysed using inductively coupled plasma-optical emission spectra (ICP-OES) to determine the concentration levels. Metal concentrations ranged between 0.1356-0.4658 mg/L for Al; 0.0031-0.0050 mg/L for Co, 0.0019-0.0956 mg/L for Cr; 0.0028-0.3484 mg/L for Cu; 0.0489-0.3474 mg/L for Fe; 0.0033-0.0285 mg/L for Mn; 0.0056-0.0222 mg/L for Ni; 0.0265-0.4753 mg/L for Pb and 0.0052-0.5594 mg/L for Zn. Modelling work was performed using PHREEQC couple with Geochemist's workbench (GWB) to determine speciation dynamics and bioavailability of these pollutants. Modelling thus adds value to analytical methods and hence a better complementary tool to laboratory-based experimental studies.

  1. Modeling the effect of pH on biosorption of heavy metals by citrus peels

    Schiewer, Silke [Department of Civil and Environmental Engineering, University of Alaska Fairbanks, PO Box 755900, Fairbanks, AK 99775 (United States)], E-mail: ffsos@uaf.edu; Patil, Santosh B. [Department of Civil and Environmental Engineering, University of Alaska Fairbanks, PO Box 755900, Fairbanks, AK 99775 (United States)

    2008-08-30

    Biosorption by materials such as citrus peels could be a cost effective technique for removing toxic heavy metals from wastewater. Orange peels, lemon peels and lemon-based protonated pectin peels (PPP) had Langmuir sorption capacities of 0.7-1.2 mequiv./g (39-67 mg/g) of Cd per biosorbent dry weight. A potentiometric titration was interpreted using a continuous pK{sub a} spectrum approach. It revealed four acidic sites with pK{sub a} values of 3.8, 6.4, 8.4 and 10.7, and a total site quantity of 1.14 mequiv./g. Sorption isotherms of untreated citrus peels showed an unusual shape with two plateau values. Protonated pectin peels on the other hand showed a typical Langmuir behavior with a higher sorption capacity than untreated peels. At lower pH, metal binding was reduced due to increased competition by protons. This was modeled using pH-sensitive isotherm equations. It was not necessary to assume four binding sites; using one site with pK{sub a} 3.8 and a quantity of 1.14 mequiv./g was sufficient. It was possible to accurately predict metal uptake at one pH using the metal binding constant determined at a different pH. A 1:1 stoichiometry model fit the sorption isotherms shape better than a 1:2 stoichiometry. For constant pH, the 1:1 stoichiometry reduces to the Langmuir model.

  2. New approach in modeling Cr(VI) sorption onto biomass from metal binary mixtures solutions

    Liu, Chang [College of Environmental Science and Engineering, Anhui Normal University, South Jiuhua Road, 189, 241002 Wuhu (China); Chemical Engineering Department, Escola Politècnica Superior, Universitat de Girona, Ma Aurèlia Capmany, 61, 17071 Girona (Spain); Fiol, Núria [Chemical Engineering Department, Escola Politècnica Superior, Universitat de Girona, Ma Aurèlia Capmany, 61, 17071 Girona (Spain); Villaescusa, Isabel, E-mail: Isabel.Villaescusa@udg.edu [Chemical Engineering Department, Escola Politècnica Superior, Universitat de Girona, Ma Aurèlia Capmany, 61, 17071 Girona (Spain); Poch, Jordi [Applied Mathematics Department, Escola Politècnica Superior, Universitat de Girona, Ma Aurèlia Capmany, 61, 17071 Girona (Spain)

    2016-01-15

    In the last decades Cr(VI) sorption equilibrium and kinetic studies have been carried out using several types of biomasses. However there are few researchers that consider all the simultaneous processes that take place during Cr(VI) sorption (i.e., sorption/reduction of Cr(VI) and simultaneous formation and binding of reduced Cr(III)) when formulating a model that describes the overall sorption process. On the other hand Cr(VI) scarcely exists alone in wastewaters, it is usually found in mixtures with divalent metals. Therefore, the simultaneous removal of Cr(VI) and divalent metals in binary mixtures and the interactive mechanism governing Cr(VI) elimination have gained more and more attention. In the present work, kinetics of Cr(VI) sorption onto exhausted coffee from Cr(VI)–Cu(II) binary mixtures has been studied in a stirred batch reactor. A model including Cr(VI) sorption and reduction, Cr(III) sorption and the effect of the presence of Cu(II) in these processes has been developed and validated. This study constitutes an important advance in modeling Cr(VI) sorption kinetics especially when chromium sorption is in part based on the sorbent capacity of reducing hexavalent chromium and a metal cation is present in the binary mixture. - Highlights: • A kinetic model including Cr(VI) reduction, Cr(VI) and Cr(III) sorption/desorption • Synergistic effect of Cu(II) on Cr(VI) elimination included in the modelModel validation by checking it against independent sets of data.

  3. New approach in modeling Cr(VI) sorption onto biomass from metal binary mixtures solutions

    Liu, Chang; Fiol, Núria; Villaescusa, Isabel; Poch, Jordi

    2016-01-01

    In the last decades Cr(VI) sorption equilibrium and kinetic studies have been carried out using several types of biomasses. However there are few researchers that consider all the simultaneous processes that take place during Cr(VI) sorption (i.e., sorption/reduction of Cr(VI) and simultaneous formation and binding of reduced Cr(III)) when formulating a model that describes the overall sorption process. On the other hand Cr(VI) scarcely exists alone in wastewaters, it is usually found in mixtures with divalent metals. Therefore, the simultaneous removal of Cr(VI) and divalent metals in binary mixtures and the interactive mechanism governing Cr(VI) elimination have gained more and more attention. In the present work, kinetics of Cr(VI) sorption onto exhausted coffee from Cr(VI)–Cu(II) binary mixtures has been studied in a stirred batch reactor. A model including Cr(VI) sorption and reduction, Cr(III) sorption and the effect of the presence of Cu(II) in these processes has been developed and validated. This study constitutes an important advance in modeling Cr(VI) sorption kinetics especially when chromium sorption is in part based on the sorbent capacity of reducing hexavalent chromium and a metal cation is present in the binary mixture. - Highlights: • A kinetic model including Cr(VI) reduction, Cr(VI) and Cr(III) sorption/desorption • Synergistic effect of Cu(II) on Cr(VI) elimination included in the modelModel validation by checking it against independent sets of data

  4. MODEL PEMBELAJARAN PRAKTIK PENGELASAN SHIELED METAL ARC WELDING(SMAW POSISI 1G JURUSAN TEKNIK PENGELASAN

    Masri Bin Ardin

    2016-08-01

    Full Text Available Penelitian ini bertujuan untuk: (1 mendeskripsikan model pembelajaran praktik yang berlangsung atau disebut model pembelajaran regular praktek pengelasan SMAW posisi 1G di SMK Negeri 2 Pengasih; (2 mengetahui efektifitas dan mendeskripsikan bahan yang digunakan dalam praktek pengelasan SMAW posisi 1G, misalnya: besi plat, mata gerinda, elektroda, dan waktu yang digunakan selama praktek pengelasan SMAW posisi 1G. Penelitian ini merupakan penelitian deskriptif dengan teknik pengumpulan data menggunakan wawancara, dokumentasi, angket dan penilaian skill pengelasan. Asessment skill pengelasan mengacu pada Acean Skill Welding Competition. Hasil penelitian yaitu: (1 model pembelajaran praktek pengelasan SMAW posisi 1G terdiri dari 4 pertemuan teori dan 13 pertemuan praktik; (2 model pembelajaran praktik pengelasan di SMKN 2 Pengasih sudah efektif tetapi untuk rutinitas pengelasan belum efektif untuk membentuk skill pengelasan SMAW posisi 1G dengan sistem assesment Asean Skill Welding Competition. Fasilitas utama dalam praktek pengelasan SMAW posisi 1G adalah mesin las. Sementara itu SMKN 2 pengasih memiliki 6 buah mesin las dengan rasio 1 mesin las untuk 5 orang siswa. Bahan habis pakai untuk 30 orang siswa per semester yang menggunakan model pembelajaran praktek pengelasan adalah besi plat ± 100-150 kg, mata gerinda total ± 5-6 keping, elektroda ± 9-10 box dan total waktunya aktif 77 jam selama satu semester. Kata kunci: pembelajaran Praktik Pengelasan SMAW, Skill Siswa untuk Posisi 1G LEARNING MODEL OF SHIELD METAL ARC WELDING (SMAW PRACTICE OF 1G POSITION AT THE WELDING ENGINEERING DEPARTMENT Abstract This research aimed to: (1 describe the learning model of shield metal arc welding (SMAW practice of 1G position at the Welding Engineering Department of State Vocational High School (SMKN 2 Pengasih; (2 find the effectiveness and describe materials needed in the learning model of shield metal arc welding (SMAW practice of 1G position, for examples

  5. Modelling plastic deformation of metals over a wide range of strain rates using irreversible thermodynamics

    Huang Mingxin; Rivera-Diaz-del-Castillo, Pedro E J; Zwaag, Sybrand van der; Bouaziz, Olivier

    2009-01-01

    Based on the theory of irreversible thermodynamics, the present work proposes a dislocation-based model to describe the plastic deformation of FCC metals over wide ranges of strain rates. The stress-strain behaviour and the evolution of the average dislocation density are derived. It is found that there is a transitional strain rate (∼ 10 4 s -1 ) over which the phonon drag effects appear, resulting in a significant increase in the flow stress and the average dislocation density. The model is applied to pure Cu deformed at room temperature and at strain rates ranging from 10 -5 to 10 6 s -1 showing good agreement with experimental results.

  6. Modeling heat dissipation at the nanoscale: an embedding approach for chemical reaction dynamics on metal surfaces.

    Meyer, Jörg; Reuter, Karsten

    2014-04-25

    We present an embedding technique for metallic systems that makes it possible to model energy dissipation into substrate phonons during surface chemical reactions from first principles. The separation of chemical and elastic contributions to the interaction potential provides a quantitative description of both electronic and phononic band structure. Application to the dissociation of O2 at Pd(100) predicts translationally "hot" oxygen adsorbates as a consequence of the released adsorption energy (ca. 2.6 eV). This finding questions the instant thermalization of reaction enthalpies generally assumed in models of heterogeneous catalysis. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. Local lattice relaxations in random metallic alloys: Effective tetrahedron model and supercell approach

    Ruban, Andrei; Simak, S.I.; Shallcross, S.

    2003-01-01

    We present a simple effective tetrahedron model for local lattice relaxation effects in random metallic alloys on simple primitive lattices. A comparison with direct ab initio calculations for supercells representing random Ni0.50Pt0.50 and Cu0.25Au0.75 alloys as well as the dilute limit of Au-ri......-rich CuAu alloys shows that the model yields a quantitatively accurate description of the relaxtion energies in these systems. Finally, we discuss the bond length distribution in random alloys....

  8. Two-dimensional discrete dislocation models of deformation in polycrystalline thin metal films on substrates

    Hartmaier, Alexander; Buehler, Markus J.; Gao, Huajian

    2005-01-01

    The time-dependent irreversible deformation of polycrystalline thin metal films on substrates is investigated using two-dimensional discrete dislocation dynamics models incorporating essential parameters determined from atomistic studies. The work is focused on the mechanical properties of uncapped films, where diffusive processes play an important role. The simulations incorporate dislocation climb along the grain boundary as well as conservative glide. Despite of severe limitations of the two-dimensional dislocation models, the simulation results are found to largely corroborate experimental findings on different dominant deformation mechanisms at different film thicknesses

  9. Characterization and modelling techniques for gas metal arc welding of DP 600 sheet steels

    Mukherjee, K.; Prahl, U.; Bleck, W. [RWTH Aachen University, Department of Ferrous Metallurgy (IEHK) (Germany); Reisgen, U.; Schleser, M.; Abdurakhmanov, A. [RWTH Aachen University, Welding and Joining Institute (ISF) (Germany)

    2010-11-15

    The objectives of the present work are to characterize the Gas Metal Arc Welding process of DP 600 sheet steel and to summarize the modelling techniques. The time-temperature evolution during the welding cycle was measured experimentally and modelled with the softwaretool SimWeld. To model the phase transformations during the welding cycle dilatometer tests were done to quantify the parameters for phase field modelling by MICRESS {sup registered}. The important input parameters are interface mobility, nucleation density, etc. A contribution was made to include austenite to bainite transformation in MICRESS {sup registered}. This is useful to predict the microstructure in the fast cooling segments. The phase transformation model is capable to predict the microstructure along the heating and cooling cycles of welding. Tensile tests have shown the evidence of failure at the heat affected zone, which has the ferrite-tempered martensite microstructure. (orig.)

  10. Finite-Element Modeling of Timber Joints with Punched Metal Plate Fasteners

    Ellegaard, Peter

    2006-01-01

    The focus of this paper is to describe the idea and the theory behind a finite-element model developed for analysis of timber trusses with punched metal plate fasteners (nail plates). The finite-element model includes the semirigid and nonlinear behavior of the joints (nonlinear nail and plate...... elements) and contact between timber beams, if any (bilinear contact elements). The timber beams have linear-elastic properties. The section forces needed for design of the joints are given directly by the finite-element model, since special elements are used to model the nail groups and the nail plate...... the behavior of the joints very well at lower load levels. At higher load levels the stiffness is overestimated due to development of cracks in the timber and the linear-elastic timber properties in the finite-element model....

  11. Adjoint sensitivity analysis applied on a model of irradiation assisted degradation of metals in aqueous systems

    Simonson, S.A.; Ballinger, R.G.; Christensen, R.A.

    1990-01-01

    Irradiation of an aqueous environment results, in general, in a steady state concentration of oxidizing chemical species in solution. Although the effect may be beneficial to the metal in contact with the solution in some cases, say by producing a more protective film, it is generally believed to be detrimental. The ability to predict the concentrations of the oxidizing species and from this begin to analyze the detrimental behavior on the metals requires computer codes that model the chemical reactions, production rates, and diffusion characteristics of the species being produced by irradiation. The large number of parameters and the complexity of the interactions involved in the predictions of irradiation effects on metals degradation requires a more sophisticated approach to determining the sensitivities of the final results. Monte Carlo techniques are too computationally intensive for practical use in determining sensitivities. The paper presents an approach, adjoint sensitivity analysis, that is more practical, i.e., three computer runs versus thousands, and also a more accurate measure of the sensitivities of the model

  12. Adsorption of metal atoms at a buckled graphene grain boundary using model potentials

    Helgee, Edit E.; Isacsson, Andreas

    2016-01-01

    Two model potentials have been evaluated with regard to their ability to model adsorption of single metal atoms on a buckled graphene grain boundary. One of the potentials is a Lennard-Jones potential parametrized for gold and carbon, while the other is a bond-order potential parametrized for the interaction between carbon and platinum. Metals are expected to adsorb more strongly to grain boundaries than to pristine graphene due to their enhanced adsorption at point defects resembling those that constitute the grain boundary. Of the two potentials considered here, only the bond-order potential reproduces this behavior and predicts the energy of the adsorbate to be about 0.8 eV lower at the grain boundary than on pristine graphene. The Lennard-Jones potential predicts no significant difference in energy between adsorbates at the boundary and on pristine graphene. These results indicate that the Lennard-Jones potential is not suitable for studies of metal adsorption on defects in graphene, and that bond-order potentials are preferable

  13. Mathematical modeling of impact of two metal plates using two-fluid approach

    Utkin, P. S.; Fortova, S. V.

    2018-01-01

    The paper is devoted to the development of the two-fluid mathematical model and the computational algorithm for the modeling of two metal plates impact. In one-dimensional case the governing system of equations comprises seven equations: three conservation laws for each fluid and transfer equation for the volume fraction of one of the fluids. Both fluids are considered to be compressible and equilibrium on velocities. Pressures equilibrium is used as fluids interface condition. The system has hyperbolic type but could not be written in the conservative form because of nozzling terms in the right-hand side of the equations. The algorithm is based on the Harten-Lax-van Leer numerical flux function. The robust computation in the presence of the interface boundary is carried out due to the special pressure relaxation procedure. The problem is solved using stiffened gas equations of state for each fluid. The parameters in the equations of state are calibrated using the results of computations using wide-range equations of state for the metals. In simulations of metal plates impact we get two shocks after the initial impact that propagate to the free surfaces of the samples. The characteristics of shock waves are close (maximum relative error in characteristics of shocks is not greater than 7%) to the data from the wide-range equations of states computations.

  14. Three-dimensional shear transformation zone dynamics model for amorphous metals

    Homer, Eric R; Schuh, Christopher A

    2010-01-01

    A fully three-dimensional (3D) mesoscale modeling framework for the mechanical behavior of amorphous metals is proposed. The model considers the coarse-grained action of shear transformation zones (STZs) as the fundamental deformation event. The simulations are controlled through the kinetic Monte Carlo algorithm and the mechanical response of the system is captured through finite-element analysis, where STZs are mapped onto a 3D finite-element mesh and are allowed to shear in any direction in three dimensions. Implementation of the technique in uniaxial creep tests over a wide range of conditions validates the model's ability to capture the expected behaviors of an amorphous metal, including high temperature flow conforming to the expected constitutive law and low temperature localization in the form of a nascent shear band. The simulation results are combined to construct a deformation map that is comparable to experimental deformation maps. The flexibility of the modeling framework is illustrated by performing a contact test (simulated nanoindentation) in which the model deforms through STZ activity in the region experiencing the highest shear stress

  15. Modeling Dzyaloshinskii-Moriya Interaction at Transition Metal Interfaces: Constrained Moment versus Generalized Bloch Theorem

    Dong, Yao-Jun; Belabbes, Abderrezak; Manchon, Aurelien

    2017-01-01

    Dzyaloshinskii-Moriya interaction (DMI) at Pt/Co interfaces is investigated theoretically using two different first principles methods. The first one uses the constrained moment method to build a spin spiral in real space, while the second method uses the generalized Bloch theorem approach to construct a spin spiral in reciprocal space. We show that although the two methods produce an overall similar total DMI energy, the dependence of DMI as a function of the spin spiral wavelength is dramatically different. We suggest that long-range magnetic interactions, that determine itinerant magnetism in transition metals, are responsible for this discrepancy. We conclude that the generalized Bloch theorem approach is more adapted to model DMI in transition metal systems, where magnetism is delocalized, while the constrained moment approach is mostly applicable to weak or insulating magnets, where magnetism is localized.

  16. Modeling Dzyaloshinskii-Moriya Interaction at Transition Metal Interfaces: Constrained Moment versus Generalized Bloch Theorem

    Dong, Yao-Jun

    2017-10-29

    Dzyaloshinskii-Moriya interaction (DMI) at Pt/Co interfaces is investigated theoretically using two different first principles methods. The first one uses the constrained moment method to build a spin spiral in real space, while the second method uses the generalized Bloch theorem approach to construct a spin spiral in reciprocal space. We show that although the two methods produce an overall similar total DMI energy, the dependence of DMI as a function of the spin spiral wavelength is dramatically different. We suggest that long-range magnetic interactions, that determine itinerant magnetism in transition metals, are responsible for this discrepancy. We conclude that the generalized Bloch theorem approach is more adapted to model DMI in transition metal systems, where magnetism is delocalized, while the constrained moment approach is mostly applicable to weak or insulating magnets, where magnetism is localized.

  17. Modeling the behavior of metallic fast reactor fuels during extended transients

    Kramer, J.M.; Liu, Y.Y.; Billone, M.C.; Tsai, H.C.

    1993-01-01

    Passive safety features in metal-fueled reactors utilizing the Integral Fast Reactor (IFR) fuel system make it possible to avoid core damage for extended time periods even when automatic scram system fail to operate or heat removal systems are severely degraded. The time scale for these transients are intermediate between those that have traditionally been analyzed in fast reactor safety assessments and those of normal operation. Consequently, it has been necessary to validate models and computer codes (FPIN2 and LIFE-METAL) for application to this intermediate time regime. Results from out-of-reactor Whole Pin Furnace tests are being used for this purpose. Pretest predictions for tests FM-1 through FM-6 have been performed and calculations have been compared with the experimental measurements. (orig.)

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

    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

  19. Modeling the behavior of metallic fast reactor fuels during extended transients

    Kramer, J.M.; Liu, Y.Y.; Billone, M.C.; Tsai, H.C.

    1992-01-01

    Passive safety features in the metal-fueled Integral Fast Reactor (IFR) make it possible to avoid core damage for extended time periods even when automatic scram systems fail to operate or heat removal systems are severely degraded. The time scale for these transients are intermediate between those that have traditionally been analyzed in fast reactor safety assessments and those of normal operation. Consequently, it has been necessary to validate models and computer codes (FPIN2 and LIFE-METAL) for application to this time regime. Results from out-of-reactor Whole Pin Furnace tests are being used for this purpose. Pretest predictions for tests FM-1 through FM-6 have been performed and calculations have been compared with the experimental measurements

  20. Application of Bayesian Model Selection for Metal Yield Models using ALEGRA and Dakota.

    Portone, Teresa; Niederhaus, John Henry; Sanchez, Jason James; Swiler, Laura Painton

    2018-02-01

    This report introduces the concepts of Bayesian model selection, which provides a systematic means of calibrating and selecting an optimal model to represent a phenomenon. This has many potential applications, including for comparing constitutive models. The ideas described herein are applied to a model selection problem between different yield models for hardened steel under extreme loading conditions.

  1. Spatial Distributions of Metal Atoms During Carbon SWNTs Formation: Measurements and Modelling

    Cau, M.; Dorval, N.; Attal-Tretout, B.; Cochon, J. L.; Loiseau, A.; Farhat, S.; Hinkov, I.; Scott, C. D.

    2004-01-01

    Experiments and modelling have been undertaken to clarify the role of metal catalysts during single-wall carbon nanotube formation. For instance, we wonder whether the metal catalyst is active as an atom, a cluster, a liquid or solid nanoparticle [1]. A reactor has been developed for synthesis by continuous CO2-laser vaporisation of a carbon-nickel-cobalt target in laminar helium flow. The laser induced fluorescence technique [2] is applied for local probing of gaseous Ni, Co and CZ species throughout the hot carbon flow of the target heated up to 3500 K. A rapid depletion of C2 in contrast to the spatial extent of metal atoms is observed in the plume (Fig. 1). This asserts that C2 condenses earlier than Ni and Co atoms.[3, 4]. The depletion is even faster when catalysts are present. It may indicate that an interaction between metal atoms and carbon dimers takes place in the gas as soon as they are expelled from the target surface. Two methods of modelling are used: a spatially I-D calculation developed originally for the arc process [5], and a zero-D time dependent calculation, solving the chemical kinetics along the streamlines [6]. The latter includes Ni cluster formation. The peak of C2 density is calculated close to the target surface where the temperature is the highest. In the hot region, C; is dominant. As the carbon products move away from the target and mix with the ambient helium, they recombine into larger clusters, as demonstrated by the peak of C5 density around 1 mm. The profile of Ni-atom density compares fairly well with the measured one (Fig. 2). The early increase is due to the drop of temperature, and the final decrease beyond 6 mm results from Ni cluster formation at the eutectic temperature (approx.1600 K).

  2. Non-LTE line-blanketed model atmospheres of hot stars. 2: Hot, metal-rich white dwarfs

    Lanz, T.; Hubeny, I.

    1995-01-01

    We present several model atmospheres for a typical hot metal-rich DA white dwarf, T(sub eff) = 60,000 K, log g = 7.5. We consider pure hydrogen models, as well as models with various abundances of two typical 'trace' elements-carbon and iron. We calculte a number of Local Thermodynamic Equilibrium (LTE) and non-LTE models, taking into account the effect of numerous lines of these elements on the atmospheric structure. We demostrate that while the non-LTE effects are notvery significant for pure hydrogen models, except for describing correctly the central emission in H-alpha they are essential for predicting correctly the ionization balance of metals, such as carbon and iron. Previously reported discrepancies in LTE abundances determinations using C III and C IV lines are easily explained by non-LTE effects. We show that if the iron abundance is larger than 10(exp -5), the iron line opacity has to be considered not only for the spectrum synthesis, but also in the model construction itself. For such metal abundances, non-LTE metal line-blanketed models are needed for detailed abundance studies of hot, metal-rich white dwarfs. We also discuss the predicted Extreme Ultraviolet (EUV) spectrum and show that it is very sensitive to metal abundances, as well as to non-LTE effects.

  3. A sigmoidal model for biosorption of heavy metal cations from aqueous media.

    Özen, Rümeysa; Sayar, Nihat Alpagu; Durmaz-Sam, Selcen; Sayar, Ahmet Alp

    2015-07-01

    A novel multi-input single output (MISO) black-box sigmoid model is developed to simulate the biosorption of heavy metal cations by the fission yeast from aqueous medium. Validation and verification of the model is done through statistical chi-squared hypothesis tests and the model is evaluated by uncertainty and sensitivity analyses. The simulated results are in agreement with the data of the studied system in which Schizosaccharomyces pombe biosorbs Ni(II) cations at various process conditions. Experimental data is obtained originally for this work using dead cells of an adapted variant of S. Pombe and represented by Freundlich isotherms. A process optimization scheme is proposed using the present model to build a novel application of a cost-merit objective function which would be useful to predict optimal operation conditions. Copyright © 2015. Published by Elsevier Inc.

  4. New phenomenological and differential model for hot working of metallic polycrystalline materials

    Castellanos, J.; Munoz, J.; Gutierrez, V.; Rieiro, I.; Ruano, O. A.; Carsi, M.

    2012-01-01

    This paper presents a new phenomenological and differential model (that use differential equations) to predict the flow stress of a metallic polycrystalline material under hot working. The model, called MCC, depends on six parameters and uses two internal variables to consider the strain hardening, dynamic recovery and dynamic recrystallization processes that occur under hot working. The experimental validation of the MCC model has been carried out by means of stress-strain curves from torsion tests at high temperature (900 degree centigrade a 1200 degree centigrade) and moderate high strain rate (0.005 s-1 to 5 s-1) in a high nitrogen steel. The results reveal the very good agreement between experimental and predicted stresses. Furthermore, the Garofalo a-parameter and the strain to reach 50 % of recrystallized volume fraction have been employed as a control check being a first step to the physical interpretation of variables and parameters of the MCC model. (Author) 26 refs.

  5. Micromechanical modelling of nanocrystalline and ultrafine grained metals: A short overview

    Mishnaevsky, Leon; Levashov, Evgeny

    2015-01-01

    An overview of micromechanical models of strength and deformation behaviour of nanostructured and ultrafine grained metallic materials is presented. Composite models of nanomaterials, polycrystal plasticity based models, grain boundary sliding, the effect of non-equilibrium grain boundaries...... and nanoscale properties are discussed and compared. The examples of incorporation of peculiar nanocrystalline effects (like large content of amorphous or semi-amorphous grain boundary phase, partial dislocation GB emission/glide/GB absorption based deformation mechanism, diffusion deformation, etc.......) into the continuum mechanical approach are given. The possibilities of using micromechanical models to explore the ways of the improving the properties of nanocrystalline materials by modifying their structures (e.g., dispersion strengthening, creating non-equilibrium grain boundaries, varying the grain size...

  6. In vitro study of transmission of bacteria from contaminated metal models to stone models via impressions

    Sofou, A.; Larsen, T.; Öwall, B.

    2002-01-01

    Dental impression, stone model, bacterial contamination, cross-infection, dental clinic, dental laboratory......Dental impression, stone model, bacterial contamination, cross-infection, dental clinic, dental laboratory...

  7. Data-driven modeling of background and mine-related acidity and metals in river basins

    Friedel, Michael J.

    2014-01-01

    A novel application of self-organizing map (SOM) and multivariate statistical techniques is used to model the nonlinear interaction among basin mineral-resources, mining activity, and surface-water quality. First, the SOM is trained using sparse measurements from 228 sample sites in the Animas River Basin, Colorado. The model performance is validated by comparing stochastic predictions of basin-alteration assemblages and mining activity at 104 independent sites. The SOM correctly predicts (>98%) the predominant type of basin hydrothermal alteration and presence (or absence) of mining activity. Second, application of the Davies–Bouldin criteria to k-means clustering of SOM neurons identified ten unique environmental groups. Median statistics of these groups define a nonlinear water-quality response along the spatiotemporal hydrothermal alteration-mining gradient. These results reveal that it is possible to differentiate among the continuum between inputs of background and mine-related acidity and metals, and it provides a basis for future research and empirical model development. The trained self-organizing map is used to determine upstream hydrothermal alteration (AS – acid sulfate; PROP – propylitic, PROP-V – propylitic veins, QSP – quartz-sericite-pyrite, WSP – weak-sericite-pyrite; Mining activity: MINES) from water-quality measurements in the Animas river basin, Colorado, USA. The white hexagons are sized proportional to the number of water-quality samples associated with that SOM neuron. Highlights: • We model surface-water quality response using a self-organizing map and multivariate statistics. • Applying Davies–Bouldin criteria to k-means clusters defines ten environmental response groups. • The approach differentiates between background and mine-related acidity and metals. -- These results reveal that it is possible to differentiate among the continuum between inputs of background and mine-related acidity and metals

  8. Dubinin-Astakhov model for acetylene adsorption on metal-organic frameworks

    Cheng, Peifu; Hu, Yun Hang, E-mail: yunhangh@mtu.edu

    2016-07-30

    Graphical abstract: It was demonstrated that Dubinin-Astakhov equation can be exploited as a general isotherm model for C2H2 adsorption on metal-organic frameworks (MOFs), including MOF-5, ZIF-8, HKUST-1, and MIL-53. - Highlights: • Dubinin-Astakhov equation is demonstrated to be a general model for C{sub 2}H{sub 2} adsorption on metal-organic frameworks (MOFs). • Surface areas obtained with Dubinin-Astakhov equation from C{sub 2}H{sub 2} adsorption on MOFs are consistent with BET surface areas from N{sub 2} adsorption. • C{sub 2}H{sub 2} on MOF-5, ZIF-8, and MIL-53 is a physical adsorption, whereas its adsorption on HKUST-1 is due to a chemical bonding. - Abstract: Acetylene (C{sub 2}H{sub 2}) is explosive at a pressure above 29 psi, causing a safety issue for its storage and applications. C{sub 2}H{sub 2} adsorption on metal-organic frameworks (MOFs) has been explored to solve the issue. However, a suitable isotherm equation for C{sub 2}H{sub 2} adsorption on various MOFs has not been found. In this paper, it was demonstrated that Dubinin-Astakhov equation can be exploited as a general isotherm model to depict C{sub 2}H{sub 2} adsorption on MOF-5, ZIF-8, HKUST-1, and MIL-53. In contrast, commonly used Langmuir and BET models exhibited their inapplicability for C{sub 2}H{sub 2} adsorption on those MOFs.

  9. Physically based multiscale-viscoplastic model for metals and steel alloys: Theory and computation

    Abed, Farid H.

    The main requirement of large deformation problems such as high-speed machining, impact, and various primarily metal forming, is to develop constitutive relations which are widely applicable and capable of accounting for complex paths of deformation. Achieving such desirable goals for material like metals and steel alloys involves a comprehensive study of their microstructures and experimental observations under different loading conditions. In general, metal structures display a strong rate- and temperature-dependence when deformed non-uniformly into the inelastic range. This effect has important implications for an increasing number of applications in structural and engineering mechanics. The mechanical behavior of these applications cannot be characterized by classical (rate-independent) continuum theories because they incorporate no 'material length scales'. It is therefore necessary to develop a rate-dependent (viscoplasticity) continuum theory bridging the gap between the classical continuum theories and the microstructure simulations. Physically based vicoplasticity models for different types of metals (body centered cubic, face centered cubic and hexagonal close-packed) and steel alloys are derived in this work for this purpose. We adopt a multi-scale, hierarchical thermodynamic consistent framework to construct the material constitutive relations for the rate-dependent behavior. The concept of thermal activation energy, dislocations interactions mechanisms and the role of dislocations dynamics in crystals are used in the derivation process taking into consideration the contribution of the plastic strain evolution of dislocation density to the flow stress of polycrystalline metals. Material length scales are implicitly introduced into the governing equations through material rate-dependency (viscosity). The proposed framework is implemented into the commercially well-known finite element software ABAQUS. The finite element simulations of material

  10. Modelling the evolution of solar-mass stars with a range of metallicities using MESA

    Jones E.F.

    2015-01-01

    Full Text Available The nuclides 1,2H, 3,4He, 7Li, 7Be, 8B, 12,13C, 13-15N, 14-18O, 17-19F, 18-22Ne, 22Mg, and 24Mg were used in the code package MESA (Modules for Experiments in Stellar Astrophysics[Paxton] to model a one-solar-mass star with a range of metallicities, z, from 0 to 0.1. On HR diagrams of each star model’s luminosity and effective temperature from before zero-age main sequence (pre-ZAMS to white dwarf, oscillations were noted in the horizontal branch at intervals from z = 0 to 0.0070. At z, = 0, the calculated stellar lifetime is 6.09x109 years. The calculated lifetime of the model stars increases to a maximum of 1.25x1010 years at z = 0.022 and then decreases to 2.59x109 years at z = 0.1. A piecewise fit of the model lifetimes vs. metallicity was obtained.

  11. A physical model for laser metal vapour interactions and laser supported detonation waves

    Liu Chenghai; Pei Wenbing; Yan Jun; Fan Furu

    1990-05-01

    A physical model for laser metal-vapour interactions has been developed in this paper. The model developed by authors has been used to study numerically the Laser Supported Detonation Waves (LSDWs) in vapour in front of metal targets, and some good results about LSDWs, such as ignition mechanism, threshold, propagation law and so on, have been obtained numerically with the model. In the model developed, a assumption for non-equilibrium between electrons and ions has been taken, and the target vapour has been discribed with two-temperature hydrodynamic equations of electrons and ions in the Euler space. The ionization-equilibrium assumption has been taken, and the Saha equations have been solved. The laser energy is absorbed due to inverse bremsstrahlung. Energy exchange between electrons and ions is by Coulomb scattering, and energy exchange between electrons and neutral particles is by way of electron-neutral elastic scattering. Electron and ion (including neutral particle) thermal conductions are taken respectively. The LSDWs threshold obtained is in agreement with experement reasonably, and a power law between LSDWs threshold and laser pulse duration, I th ∞τ p -1/2 , has been obtained. Some useful results about the LSDWs shield effects have also been obtained. In the developping phase of LSDWs, the optical thickness of front of LSDWs may reach 5 ∼ 10 in order of magnitude. It is shown that the LSDWs are able to play a very strong shield role

  12. Analytical Modeling of Triple-Metal Hetero-Dielectric DG SON TFET

    Mahajan, Aman; Dash, Dinesh Kumar; Banerjee, Pritha; Sarkar, Subir Kumar

    2018-02-01

    In this paper, a 2-D analytical model of triple-metal hetero-dielectric DG TFET is presented by combining the concepts of triple material gate engineering and hetero-dielectric engineering. Three metals with different work functions are used as both front- and back gate electrodes to modulate the barrier at source/channel and channel/drain interface. In addition to this, front gate dielectric consists of high-K HfO2 at source end and low-K SiO2 at drain side, whereas back gate dielectric is replaced by air to further improve the ON current of the device. Surface potential and electric field of the proposed device are formulated solving 2-D Poisson's equation and Young's approximation. Based on this electric field expression, tunneling current is obtained by using Kane's model. Several device parameters are varied to examine the behavior of the proposed device. The analytical model is validated with TCAD simulation results for proving the accuracy of our proposed model.

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

    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

  14. Crack path in liquid metal embrittlement: experiments with steels and modeling

    T. Auger

    2016-01-01

    Full Text Available We review the recent experimental clarification of the fracture path in Liquid Metal Embrittlement with austenitic and martensitic steels. Using state of the art characterization tools (Focused Ion Beam and Transmission Electron Microscopy a clear understanding of crack path is emerging for these systems where a classical fractographic analysis fails to provide useful information. The main finding is that most of the cracking process takes place at grain boundaries, lath or mechanical twin boundaries while cleavage or plastic flow localization is rarely the observed fracture mode. Based on these experimental insights, we sketch an on-going modeling strategy for LME crack initiation and propagation at mesoscopic scale. At the microstructural scale, crystal plasticity constitutive equations are used to model the plastic deformation in metals and alloys. The microstructure used is either extracted from experimental measurements by 3D-EBSD (Electron Back Scattering Diffraction or simulated starting from a Voronoï approach. The presence of a crackwithin the polycrystalline aggregate is taken into account in order to study the surrounding plastic dissipation and the crack path. One key piece of information that can be extracted is the typical order of magnitude of the stress-strain state at GB in order to constrain crack initiation models. The challenges of building predictive LME cracking models are outlined.

  15. Modeling the adsorption of metal ions (Cu 2+, Ni 2+, Pb 2+) onto ACCs using surface complexation models

    Faur-Brasquet, Catherine; Reddad, Zacaria; Kadirvelu, Krishna; Le Cloirec, Pierre

    2002-08-01

    Activated carbon cloths (ACCs), whose efficiency has been demonstrated for microorganics adsorption from water, were here studied in the removal of metal ions from aqueous solution. Two ACCs are investigated, they are characterized in terms of porosity parameters (BET specific surface area, percentage of microporosity) and chemical characteristics (acidic surface groups, acidity constants, point of zero charge). A first part consists in the experimental study of three metal ions removal (Cu 2+, Ni 2+ and Pb 2+) in a batch reactor. Isotherms modeling by Freundlich and Brunauer-Emmett-Teller (BET) equations enables the following adsorption order: Cu 2+>Ni 2+>Pb 2+ to be determined for adsorption capacities on a molar basis. It may be related to adsorbates characteristics in terms of electronegativity and ionic radius. The influence of adsorbent's microporosity is also shown. Adsorption experiments carried out for pH values ranging from 2 to 10 demonstrate: (i) an adsorption occurring below the precipitation pH; (ii) the strong influence of pH, with a decrease of electrostatic repulsion due to the formation of less charged hydrolyzed species coupled with a decrease of activated carbon surface charge as pH increases. The second part focuses on the modeling of adsorption versus the pH experimental data by the diffuse layer model (DLM) using Fiteql software. The model is efficient to describe the system behavior in the pH range considered. Regarding complexation constants, they show the following affinity for ACC: Pb 2+>Cu 2+>Ni 2+. They are related to initial concentrations used for the three metal ions.

  16. Cotransport of Herbaspirillum chlorophenolicum FA1 and heavy metals in saturated porous media: column studies and modeling approaches

    Li, X.; Xu, H.; Wu, J.

    2017-12-01

    For in situ biodegradation of organic contaminants in soil and groundwater, precise prediction and monitoring of the movement of the bio-agent is vital for the effectiveness of the subsurface bioremediation technologies. Therefore, the fate and transport of functional microorganisms in porous media has been extensively investigated in the literature, and the effects of a number of physical and chemical factors have been explored. During the bioremediation of contaminated sites, it is highly likely that functional bacteria and heavy metals would be simultaneously present for heavy metals often co-exist with organic contaminants like polycyclic aromatic hydrocarbons (PAHs) in polluted environment. To date, relevant studies on the interactions between heavy metals and functional agents such as PAHs-degrading bacteria are lacking and thus require investigation. In this study, the cotransport of bioremediation agents and heavy metals were evaluated through batch and column experiments. Herbaspirillum chlorophenolicum FA1, a pure bacterial strain capable of absorbing heavy metals and degrading polycyclic aromatic hydrocarbons (PAHs), was used as the model remediation agent, and metal ions of Pb(Ⅱ) and Cd(Ⅱ) were used as the representative heavy metals. Effects of metal species, the concentration of heavy metals, the sequence of entering the media, and the activity of biomass were investigated in detail. In addition, numerical simulations of breakthrough curves (BTC) data were also performed for information gathering. Results of this study could advance our understanding of interactions between functional bacteria and heavy metals during bioremediation process and help to develop successful bioremediation strategies.This work was financially supported by the National Natural Science Foundation of China -Xinjiang Project (U1503282), the National Natural Science Foundation of China (41030746, 41102148), and the Natural Science Foundation of Jiangsu Province (BK20151385

  17. Dynamic model of ion and water transport in ionic polymer-metal composites

    Zicai Zhu

    2011-12-01

    Full Text Available In the process of electro-mechanical transduction of ionic polymer-metal composites (IPMCs, the transport of ion and water molecule plays an important role. In this paper, the theoretical transport models of IPMCs are critically reviewed, with particular emphasis on the recent developments in the latest decade. The models can be divided into three classes, thermodynamics of irreversible process model, frictional model and Nernst-Planck (NP equation model. To some extent the three models can be transformed into each other, but their differences are also obvious arising from the various mechanisms that considered in different models. The transport of ion and water molecule in IPMCs is compared with that in membrane electrode assembly and electrodialysis membrane to identify and clarify the fundamental transport mechanisms in IPMCs. And an improved transport model is proposed and simplified for numerical analysis. The model considers the convection effect rather than the diffusion as the major transport mechanism, and both the self-diffusion and the electroosmosis drag are accounted for in the water flux equation.

  18. Three-Dimensional (3D Printing of Polymer-Metal Hybrid Materials by Fused Deposition Modeling

    Susanna Fafenrot

    2017-10-01

    Full Text Available Fused deposition modeling (FDM is a three-dimensional (3D printing technology that is usually performed with polymers that are molten in a printer nozzle and placed line by line on the printing bed or the previous layer, respectively. Nowadays, hybrid materials combining polymers with functional materials are also commercially available. Especially combinations of polymers with metal particles result in printed objects with interesting optical and mechanical properties. The mechanical properties of objects printed with two of these metal-polymer blends were compared to common poly (lactide acid (PLA printed objects. Tensile tests and bending tests show that hybrid materials mostly containing bronze have significantly reduced mechanical properties. Tensile strengths of the 3D-printed objects were unexpectedly nearly identical with those of the original filaments, indicating sufficient quality of the printing process. Our investigations show that while FDM printing allows for producing objects with mechanical properties similar to the original materials, metal-polymer blends cannot be used for the rapid manufacturing of objects necessitating mechanical strength.

  19. Three-Dimensional (3D) Printing of Polymer-Metal Hybrid Materials by Fused Deposition Modeling.

    Fafenrot, Susanna; Grimmelsmann, Nils; Wortmann, Martin; Ehrmann, Andrea

    2017-10-19

    Fused deposition modeling (FDM) is a three-dimensional (3D) printing technology that is usually performed with polymers that are molten in a printer nozzle and placed line by line on the printing bed or the previous layer, respectively. Nowadays, hybrid materials combining polymers with functional materials are also commercially available. Especially combinations of polymers with metal particles result in printed objects with interesting optical and mechanical properties. The mechanical properties of objects printed with two of these metal-polymer blends were compared to common poly (lactide acid) (PLA) printed objects. Tensile tests and bending tests show that hybrid materials mostly containing bronze have significantly reduced mechanical properties. Tensile strengths of the 3D-printed objects were unexpectedly nearly identical with those of the original filaments, indicating sufficient quality of the printing process. Our investigations show that while FDM printing allows for producing objects with mechanical properties similar to the original materials, metal-polymer blends cannot be used for the rapid manufacturing of objects necessitating mechanical strength.

  20. The glass-forming ability of model metal-metalloid alloys

    Zhang, Kai; Liu, Yanhui; Schroers, Jan [Department of Mechanical Engineering and Materials Science, Yale University, New Haven, Connecticut 06520 (United States); Center for Research on Interface Structures and Phenomena, Yale University, New Haven, Connecticut 06520 (United States); Shattuck, Mark D. [Department of Physics and Benjamin Levich Institute, The City College of the City University of New York, New York, New York 10031 (United States); Department of Mechanical Engineering and Materials Science, Yale University, New Haven, Connecticut 06520 (United States); O’Hern, Corey S. [Department of Mechanical Engineering and Materials Science, Yale University, New Haven, Connecticut 06520 (United States); Center for Research on Interface Structures and Phenomena, Yale University, New Haven, Connecticut 06520 (United States); Department of Physics, Yale University, New Haven, Connecticut 06520 (United States); Department of Applied Physics, Yale University, New Haven, Connecticut 06520 (United States)

    2015-03-14

    Bulk metallic glasses (BMGs) are amorphous alloys with desirable mechanical properties and processing capabilities. To date, the design of new BMGs has largely employed empirical rules and trial-and-error experimental approaches. Ab initio computational methods are currently prohibitively slow to be practically used in searching the vast space of possible atomic combinations for bulk glass formers. Here, we perform molecular dynamics simulations of a coarse-grained, anisotropic potential, which mimics interatomic covalent bonding, to measure the critical cooling rates for metal-metalloid alloys as a function of the atomic size ratio σ{sub S}/σ{sub L} and number fraction x{sub S} of the metalloid species. We show that the regime in the space of σ{sub S}/σ{sub L} and x{sub S} where well-mixed, optimal glass formers occur for patchy and LJ particle mixtures, coincides with that for experimentally observed metal-metalloid glass formers. Thus, our simple computational model provides the capability to perform combinatorial searches to identify novel glass-forming alloys.

  1. Laser decontamination and cleaning of metal surfaces: modelling and experimental studies

    Leontyev, A.

    2011-01-01

    Metal surface cleaning is highly required in different fields of modern industry. Nuclear industry seeks for new methods for oxidized surface decontamination, and thermonuclear installations require the cleaning of plasma facing components from tritium-containing deposited layer. The laser ablation is proposed as an effective and safe method for metal surface cleaning and decontamination. The important factor influencing the laser heating and ablation is the in-depth distribution of laser radiation. The model of light propagation in a scattering layer on a metal substrate is developed and applied to analyse the features of light distribution. To simulate the contaminated surfaces, the stainless steel AISI 304L was oxidized by laser and in a furnace. Radioactive contamination of the oxide layer was simulated by introducing europium and/or sodium. The decontamination factor of more than 300 was demonstrated with found optimal cleaning regime. The decreasing of the corrosion resistance was found after laser cleaning. The ablation thresholds of ITER-like surfaces were measured. The cleaning productivity of 0.07 m 2 /hour.W was found. For mirror surfaces, the damage thresholds were determined to avoid damage during laser cleaning. The possibility to restore reflectivity after thin carbon layer deposition was demonstrated. The perspectives of further development of laser cleaning are discussed. (author) [fr

  2. Computer Modeling of the Dynamic Strength of Metal-Plastic Cylindrical Shells Under Explosive Loading

    Abrosimov, N. A.; Novosel'tseva, N. A.

    2017-05-01

    A technique for numerically analyzing the dynamic strength of two-layer metal-plastic cylindrical shells under an axisymmetric internal explosive loading is developed. The kinematic deformation model of the layered package is based on a nonclassical theory of shells. The geometric relations are constructed using relations of the simplest quadratic version of the nonlinear elasticity theory. The stress and strain tensors in the composite macrolayer are related by Hooke's law for an orthotropic body with account of degradation of the stiffness characteristics of the multilayer package due to local failure of some its elementary layers. The physical relations in the metal layer are formulated in terms of a differential theory of plasticity. An energy-correlated resolving system of dynamic equations for the metal-plastic cylindrical shells is derived by minimizing the functional of total energy of the shells as three-dimensional bodies. The numerical method for solving the initial boundary-value problem formulated is based on an explicit variational-difference scheme. The reliability of the technique considered is verified by comparing numerical results with experimental data. An analysis of the ultimate strains and strength of one-layer basalt-and glass-fiber-reinforced plastic and two-layer metalplastic cylindrical shells is carried out.

  3. Acoustic monitoring of sodium boiling in a liquid metal fast breeder reactor from autoregressive models

    Geraldo, Issa Cherif; Bose, Tanmoy; Pekpe, Komi Midzodzi; Cassar, Jean-Philippe; Mohanty, A.R.; Paumel, Kévin

    2014-01-01

    Highlights: • The work deals with sodium boiling detection in a liquid metal fast breeder reactor. • The authors choose to use acoustic data instead of thermal data. • The method is designed to not to be disturbed by the environment noises. • A real time boiling detection methods are proposed in the paper. - Abstract: This paper deals with acoustic monitoring of sodium boiling in a liquid metal fast breeder reactor (LMFBR) based on auto regressive (AR) models which have low computational complexities. Some authors have used AR models for sodium boiling or sodium–water reaction detection. These works are based on the characterization of the difference between fault free condition and current functioning of the system. However, even in absence of faults, it is possible to observe a change in the AR models due to the change of operating mode of the LMFBR. This sets up the delicate problem of how to distinguish a change in operating mode in absence of faults and a change due to presence of faults. In this paper we propose a new approach for boiling detection based on the estimation of AR models on sliding windows. Afterwards, classification of the models into boiling or non-boiling models is made by comparing their coefficients by two statistical methods, multiple linear regression (LR) and support vectors machines (SVM). The proposed approach takes into account operating mode information in order to avoid false alarms. Experimental data include non-boiling background noise data collected from Phenix power plant (France) and provided by the CEA (Commissariat à l’Energie Atomique et aux énergies alternatives, France) and boiling condition data generated in laboratory. High boiling detection rates as well as low false alarms rates obtained on these experimental data show that the proposed method is efficient for boiling detection. Most importantly, it shows that the boiling phenomenon introduces a disturbance into the AR models that can be clearly detected

  4. An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. II. Application—Effect of quantum confinement and homogeneous strain on Cu conductance

    Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Charles, James; Klimeck, Gerhard

    2014-03-01

    The Semi-Empirical tight binding model developed in Part I Hegde et al. [J. Appl. Phys. 115, 123703 (2014)] is applied to metal transport problems of current relevance in Part II. A systematic study of the effect of quantum confinement, transport orientation, and homogeneous strain on electronic transport properties of Cu is carried out. It is found that quantum confinement from bulk to nanowire boundary conditions leads to significant anisotropy in conductance of Cu along different transport orientations. Compressive homogeneous strain is found to reduce resistivity by increasing the density of conducting modes in Cu. The [110] transport orientation in Cu nanowires is found to be the most favorable for mitigating conductivity degradation since it shows least reduction in conductance with confinement and responds most favorably to compressive strain.

  5. An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. II. Application—Effect of quantum confinement and homogeneous strain on Cu conductance

    Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Charles, James; Klimeck, Gerhard

    2014-01-01

    The Semi-Empirical tight binding model developed in Part I Hegde et al. [J. Appl. Phys. 115, 123703 (2014)] is applied to metal transport problems of current relevance in Part II. A systematic study of the effect of quantum confinement, transport orientation, and homogeneous strain on electronic transport properties of Cu is carried out. It is found that quantum confinement from bulk to nanowire boundary conditions leads to significant anisotropy in conductance of Cu along different transport orientations. Compressive homogeneous strain is found to reduce resistivity by increasing the density of conducting modes in Cu. The [110] transport orientation in Cu nanowires is found to be the most favorable for mitigating conductivity degradation since it shows least reduction in conductance with confinement and responds most favorably to compressive strain

  6. An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. II. Application—Effect of quantum confinement and homogeneous strain on Cu conductance

    Hegde, Ganesh, E-mail: ghegde@purdue.edu; Povolotskyi, Michael; Kubis, Tillmann; Charles, James; Klimeck, Gerhard, E-mail: gekco@purdue.edu [Network for Computational Nanotechnology (NCN), Department of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907 (United States)

    2014-03-28

    The Semi-Empirical tight binding model developed in Part I Hegde et al. [J. Appl. Phys. 115, 123703 (2014)] is applied to metal transport problems of current relevance in Part II. A systematic study of the effect of quantum confinement, transport orientation, and homogeneous strain on electronic transport properties of Cu is carried out. It is found that quantum confinement from bulk to nanowire boundary conditions leads to significant anisotropy in conductance of Cu along different transport orientations. Compressive homogeneous strain is found to reduce resistivity by increasing the density of conducting modes in Cu. The [110] transport orientation in Cu nanowires is found to be the most favorable for mitigating conductivity degradation since it shows least reduction in conductance with confinement and responds most favorably to compressive strain.

  7. Magnetic resonance imaging of an equine fracture model containing stainless steel metal implants.

    Pownder, S L; Koff, M F; Shah, P H; Fortier, L A; Potter, H G

    2016-05-01

    Post operative imaging in subjects with orthopaedic implants is challenging across all modalities. Magnetic resonance imaging (MRI) is preferred to assess human post operative musculoskeletal complications, as soft tissue and bones are evaluated without using ionising radiation. However, with conventional MRI pulse sequences, metal creates susceptibility artefact that distorts anatomy. Assessment of the post operative equine patient is arguably more challenging due to the volume of metal present, and MRI is often not performed in horses with implants. Novel pulse sequences such as multiacquisition variable resonance image combination (MAVRIC) now provide improved visibility in the vicinity of surgical-grade implants and offer an option for imaging horses with metal implants. To compare conspicuity of regional anatomy in an equine fracture-repair model using MAVRIC, narrow receiver bandwidth (NBW) fast spin echo (FSE), and wide receiver bandwidth (WBW) FSE sequences. Nonrandomised in vitro experiment. MAVRIC, NBW FSE and WBW FSE were performed on 9 cadaveric distal limbs with fractures and stainless steel implants in the third metacarpal bone and proximal phalanx. Objective measures of artefact reduction were performed by calculating the total artefact area in each transverse image as a percentage of the total anatomic area. The number of transverse images in which fracture lines were visible was tabulated for each sequence. Regional soft tissue conspicuity was assessed subjectively. Overall anatomic delineation was improved using MAVRIC compared with NBW FSE; delineation of structures closest to the metal implants was improved using MAVRIC compared with WBW FSE and NBW FSE. Total artefact area was the highest for NBW FSE and lowest for MAVRIC; the total number of transverse slices with a visible fracture line was highest in MAVRIC and lowest in NBW FSE. MAVRIC and WBW FSE are feasible additions to minimise artefact around implants. © 2015 EVJ Ltd.

  8. Mathematical Modeling of Electrical Conductivity of Dielectric with Dispersed Metallic Inclusions

    V. S. Zarubin

    2015-01-01

    Full Text Available Composites are increasingly used for application in engineering as structural, thermal protection and functional materials, including dielectrics, because of a wide variety of properties. The relative dielectric constant and the dielectric loss tangent are basic functional characteristics of a composite used as a dielectric. The quantitative level of these characteristics is mainly affected by the properties of the composite matrix and inclusions as well as their shape and volume concentration. Metallic inclusions in a dielectric, which serves as a function of the composite matrix, expand electrical properties of the composite in particular increase its dielectric constant and dielectric loss tangent and thereby greatly expand its application field. Dielectric losses are defined by the imaginary component of the complex value of the relative dielectric constant of the dielectric. At a relatively low vibration frequency of electromagnetic field affecting the dielectric, this value is proportional to the electrical conductivity of the dielectric and inversely proportional to the frequency. In order to predict the expected value of the electric conductivity of the dielectric with metallic inclusions, a mathematical model that properly describes the structure of the composite and the electrical interaction of the matrix and inclusions is required.In the paper, a mathematical model of the electrical interaction of the representative element of the composite structure and a homogeneous isotropic medium with electrical conductivity, which is desired characteristics of the composite, is constructed. Globular shape of the metallic inclusions as an average statistical form of dispersed inclusions with a comparable size in all directions is adopted. The inclusion is covered with a globular layer of electrical insulation to avoid percolation with increasing volume concentration of inclusions. Outer globular layer of representative structure of composite

  9. Metals fate and transport modelling in streams and watersheds: state of the science and USEPA workshop review

    Caruso, B.S.; Cox, T.J.; Runkel, Robert L.; Velleux, M.L.; Bencala, Kenneth E.; Nordstrom, D. Kirk; Julien, P.Y.; Butler, B.A.; Alpers, Charles N.; Marion, A.; Smith, Kathleen S.

    2008-01-01

    Metals pollution in surface waters from point and non-point sources (NPS) is a widespread problem in the United States and worldwide (Lofts et al., 2007; USEPA, 2007). In the western United States, metals associated with acid mine drainage (AMD) from hardrock mines in mountainous areas impact aquatic ecosystems and human health (USEPA, 1997a; Caruso and Ward, 1998; Church et al., 2007). Metals fate and transport modelling in streams and watersheds is sometimes needed for assessment and restoration of surface waters, including mining-impacted streams (Runkel and Kimball, 2002; Caruso, 2003; Velleux et al., 2006). The Water Quality Analysis Simulation Program (WASP; Wool et al., 2001), developed by the US Environmental Protection Agency (USEPA), is an example of a model used for such analyses. Other approaches exist and appropriate model selection depends on site characteristics, data availability and modelling objectives. However, there are a wide range of assumptions, input parameters, data requirements and gaps, and calibration and validation issues that must be addressed by model developers, users and decision makers. Despite substantial work on model development, their successful application has been more limited because they are not often used by decision makers for stream and watershed assessment and restoration. Bringing together scientists, model developers, users and decision makers should stimulate the development of appropriate models and improve the applicability of their results. To address these issues, the USEPA Office of Research and Development and Region 8 (Colorado, Montana, North Dakota, South Dakota, Utah and Wyoming) hosted a workshop in Denver, Colorado on February 13–14, 2007. The workshop brought together approximately 35 experts from government, academia and consulting to address the state of the art for modelling metals fate and transport, knowledge gaps and future directions in metals modelling. It focused on modelling metals in high

  10. Inter-subchannel heat transfer modeling for a subchannel analysis of liquid metal-cooled reactors

    Hae-Yong, Jeong; Kwi-Seok, Ha; Young-Min, Kwon; Yong-Bum, Lee; Dohee, Hahn

    2007-01-01

    In a subchannel approach, the temperature, pressure and velocity in a subchannel are averaged, and one representative thermal-hydraulic condition specifies the state of a subchannel. To enhance the predictability of a subchannel analysis code, it is required to model the inter-subchannel heat transfer between the adjacent subchannels as accurately as possible. One of the critical parameters which determine the thermal-hydraulic behavior of the coolant in subchannels is the heat conduction between two neighboring sub-channels. This portion of a heat transfer becomes more important in the design of an LMR (Liquid Metal-cooled Reactor) because of the high heat capacity of the liquid metal coolant. The other important part of heat transfer is the mixing of flow as a form of cross flow. Especially, the turbulent mixing caused by the eddy motion of fluid across the gap between the subchannels enhances the exchange of the momentum and the energy through the gap with no net transport of the mass. Major results of recent efforts on these modeling have been implemented in a subchannel analysis code MATRA-LMR-FB. The analysis shows that the accuracy of a subchannel analysis code is improved by enhancing the models describing the conduction heat transfer and the cross-flow mixing, especially at low flow rate. (authors)

  11. Model of fracture of metal melts and the strength of melts under dynamic conditions

    Mayer, P. N.; Mayer, A. E.

    2015-01-01

    The development of a continuum model of deformation and fracture of melts is needed for the description of the behavior of metals in extreme states, in particular, under high-current electron and ultrashort laser irradiation. The model proposed includes the equations of mechanics of a two-phase continuum and the equations of the kinetics of phase transitions. The change (exchange) of the volumes of dispersed and carrier phases and of the number of dispersed particles is described, and the energy and mass exchange between the phases due to phase transitions is taken into account. Molecular dynamic (MD) calculations are carried out with the use of the LAMMPS program. The continuum model is verified by MD, computational, and experimental data. The strength of aluminum, copper, and nickel is determined at various temperatures and strain rates. It is shown that an increase in the strain rate leads to an increase in the strength of a liquid metal, while an increase in temperature leads to a decrease in its strength

  12. Bias-dependent model of the electrical impedance of ionic polymer-metal composites.

    Cha, Youngsu; Porfiri, Maurizio

    2013-02-01

    In this paper, we analyze the charge dynamics of ionic polymer-metal composites (IPMCs) in response to voltage inputs composed of a large dc bias and a small superimposed time-varying voltage. The IPMC chemoelectrical behavior is described through the modified Poisson-Nernst-Planck framework, in which steric effects are taken into consideration. The physics of charge build-up and mass transfer in the proximity of the high surface electrodes is modeled by schematizing the IPMC as the stacked sequence of five layers, in which the ionomeric membrane is separated from the metal electrodes by two composite layers. The method of matched asymptotic expansions is used to derive a semianalytical solution for the concentration of mobile counterions and the electric potential in the IPMC, which is, in turn, used to establish an equivalent circuit model for the IPMC electrical response. The circuit model consists of the series connection of a resistor and two complex elements, each constituted by the parallel connection of a capacitor and a Warburg impedance. The resistor is associated with ion transport in the ionomeric membrane and is independent of the dc bias. The capacitors and the Warburg impedance idealize charge build-up and mass transfer in the vicinity of the electrodes and their value is controlled by the dc bias. The proposed approach is validated against experimental results on in-house fabricated IPMCs and the accuracy of the equivalent circuit is assessed through comparison with finite element results.

  13. Analysis of metal forming processes by using physical modeling and new plastic similarity condition

    Gronostajski, Z.; Hawryluk, M.

    2007-01-01

    In recent years many advances have been made in numerical methods, for linear and non-linear problems. However the success of them depends very much on the correctness of the problem formulation and the availability of the input data. Validity of the theoretical results can be verified by an experiment using the real or soft materials. An essential reduction of time and costs of the experiment can be obtained by using soft materials, which behaves in a way analogous to that of real metal during deformation. The advantages of using of the soft materials are closely connected with flow stress 500 to 1000 times lower than real materials. The accuracy of physical modeling depend on the similarity conditions between physical model and real process. The most important similarity conditions are materials similarity in the range of plastic and elastic deformation, geometrical, frictional and thermal similarities. New original plastic similarity condition for physical modeling of metal forming processes is proposed in the paper. It bases on the mathematical description of similarity of the flow stress curves of soft materials and real ones

  14. Model of fracture of metal melts and the strength of melts under dynamic conditions

    Mayer, P. N., E-mail: polina.nik@mail.ru; Mayer, A. E., E-mail: mayer@csu.ru [Chelyabinsk State University (Russian Federation)

    2015-07-15

    The development of a continuum model of deformation and fracture of melts is needed for the description of the behavior of metals in extreme states, in particular, under high-current electron and ultrashort laser irradiation. The model proposed includes the equations of mechanics of a two-phase continuum and the equations of the kinetics of phase transitions. The change (exchange) of the volumes of dispersed and carrier phases and of the number of dispersed particles is described, and the energy and mass exchange between the phases due to phase transitions is taken into account. Molecular dynamic (MD) calculations are carried out with the use of the LAMMPS program. The continuum model is verified by MD, computational, and experimental data. The strength of aluminum, copper, and nickel is determined at various temperatures and strain rates. It is shown that an increase in the strain rate leads to an increase in the strength of a liquid metal, while an increase in temperature leads to a decrease in its strength.

  15. A thermomechanical model for the fragmentation of a liquid metal droplet cooled by water

    Ivochkin, Yu P.; Monastyrskiy, V. P.

    2017-11-01

    A thermo mechanical aspect of the fragmentation of a liquid metal droplet, solidified as it falls into cold water, is considered in the presented model. The formation of a solid phase in the form of continuous, fluid-tight and relatively rigid casting skin results in a pressure decrease inside the droplet due to the difference between liquid and solid metal density. Because of the high compression modulus of the melt, the pressure in the droplet becomes negative when the thickness of the solid skin achieves several microns. The tensile stress in the melt results in the deformation of the casting skin or the melt’s continuity violation in the form of a shrinkage pore. The rupture of the deformed solid crust results in the penetration of steam jets into the liquid part of the drop. Due to the difference in pressure in the surrounding steam and in the droplet, the casting skin is crushed and the melt is blown out. Both scenarios contribute to the hydrodynamic destruction of the droplet. The suggested thermo mechanical model gives a qualitative explanation for experimental data. In the experimental part of the work, droplets of molten Sn were solidified in water. The solidified pieces of the droplets usually include deformed, thin-walled shells and dispersed particles. On a qualitative level the composition and shape of the solid fragments can be explained within the bounds of the suggested thermo mechanical model.

  16. Modeling of phase transformations of Ti6Al4 V during laser metal deposition

    Suárez, A.; Tobar, M. J.; Yáñez, A.; Pérez, I.; Sampedro, J.; Amigó, V.; Candel, J. J.

    The low density, excellent high temperature mechanical properties and good corrosion resistance of titanium and its alloys have led to a diversified range of successful applications. As a consequence, there is a demand of increasing the capabilities of processing such alloys. The laser cladding technique allows direct metal deposition with an excellent metallurgical bond and a pore free fine grained microstructure. A nonlinear transient thermo-metallurgical model was developed to study the technique with titanium alloys to get a better understanding of the thermal and metallurgical underlying aspects. The calculated temperatures and phase transformations are compared with experimental tests.

  17. Modelling of Leakage Current Through Double Dielectric Gate Stack in Metal Oxide Semiconductor Capacitor

    Fatimah A Noor; Mikrajuddin Abdullah; Sukirno; Khairurrijal

    2008-01-01

    In this paper, we have derived analytical expression of leakage current through double barriers in Metal Oxide Semiconductor (MOS) capacitor. Initially, electron transmittance through the MOS capacitor was derived by including the coupling between the transverse and longitudinal energies. The transmittance was then employed to obtain leakage current through the double barrier. In this model, we observed the effect of electron velocity due to the coupling effect and the oxide thickness to the leakage current. The calculated results showed that the leakage current decreases as the electron velocity increases. (author)

  18. Mobile application MDDCS for modeling the expansion dynamics of a dislocation loop in FCC metals

    Kirilyuk, Vasiliy; Petelin, Alexander; Eliseev, Andrey

    2017-11-01

    A mobile version of the software package Dynamic Dislocation of Crystallographic Slip (MDDCS) designed for modeling the expansion dynamics of dislocation loops and formation of a crystallographic slip zone in FCC-metals is examined. The paper describes the possibilities for using MDDCS, the application interface, and the database scheme. The software has a simple and intuitive interface and does not require special training. The user can set the initial parameters of the experiment, carry out computational experiments, export parameters and results of the experiment into separate text files, and display the experiment results on the device screen.

  19. Modelling of initial stages of interstitial solid solution decomposition in bcc metals

    Blanter, M S

    1982-01-01

    By means of a model of deformation interaction of interstitial atoms added by interlocking of the nearest positions the configuration of cluster of alien atoms intruded into octahedral ..cap alpha..-Fe, V, Nb and Ta interstitially sites is computerized. The cluster structure is determined by elastic properties, of the crystal lattice of the metal-solvent. Clusters in ..cap alpha..-Fe have a plate form in a plane (001) of half lattice period width, in V, Nb and Ta - of monatomic plate in a plane (110). Clusters of interstitials must be sufficiently stable and arise even in solutions low concentration.

  20. Synthesis and characterization of a family of structurally characterized dysprosium alkoxides for improved fatigue-resistance characteristics of PDyZT thin films.

    Boyle, Timothy J; Bunge, Scott D; Clem, Paul G; Richardson, Jacob; Dawley, Jeffrey T; Ottley, Leigh Anna M; Rodriguez, Mark A; Tuttle, Bruce A; Avilucea, Gabriel R; Tissot, Ralph G

    2005-03-07

    Using either an ammoniacal route, the reaction between DyCl3, Na0, and HOR in liquid ammonia, or preferentially reacting Dy(N(SiMe3)2)3 with HOR in a solvent, we isolated a family of dysprosium alkoxides as [Dy(mu-ONep)2(ONep)]4 (1), (ONep)2Dy[(mu3-ONep)(mu-ONep)Dy(ONep)(THF)]2(mu-ONep) (2), (ONep)2Dy[(mu3-ONep)(mu-ONep)Dy(ONep)(py)]2(mu-ONep) (3), [Dy3(mu3-OBut)2(mu-OBut3(OBut)4(HOBut)2] (4), [Dy3(mu3-OBut)2(mu-OBut)3(OBut)4(THF)2] (5), [Dy3(mu3-OBut)2(mu-OBut)3(OBut)4(py)2] (6), (DMP)Dy(mu-DMP)4[Dy(DMP)2(NH3)]2 (7), [Dy(eta6-DMP)(DMP)2]2 (8), Dy(DMP)3(THF)3 (9), Dy(DMP)3(py)3 (10), Dy(DIP)3(NH3)2 (11), [Dy(eta6-DIP)(DIP)2]2 (12), Dy(DIP)3(THF)2 (13), Dy(DIP)3(py)3 (14), Dy(DBP)3(NH3) (15), Dy(DBP)3 (16), Dy(DBP)3(THF) (17), Dy(DBP)3(py)2 (18), [Dy(mu-TPS)(TPS2]2 (19), Dy(TPS)3(THF)3 (20), and Dy(TPS)3(py)3 (21), where ONep = OCH2CMe3, OBut) = OCMe3, DMP = OC6H3(Me)(2)-2,6, DIP = OC6H3(CHMe2)(2)-2,6, DBP = OC6H3(CMe3)(2)-2,6, TPS = OSi(C6H5)3, tol = toluene, THF = tetrahydrofuran, and py = pyridine. We were not able to obtain X-ray quality crystals of compounds 2, 8, and 9. The structures observed and data collected for the Dy compounds are consistent with those reported for its other congeners. A number of these precursors were used as Dy dopants in Pb(Zr0.3Ti0.7)O3 (PZT 30/70) thin films, with compound 12 yielding the highest-quality films. The resulting Pb0.94Dy0.04(Zr0.3Ti0.7)O3 [PDyZT (4/30/70)] had similar properties to PZT (30/70), but showed substantial resistance to polarization reversal fatigue.

  1. Modeling and Characteristic Analysis of Wireless Ultrasonic Vibration Energy Transmission Channels through Planar and Curved Metal Barriers

    DingXin Yang

    2018-01-01

    Full Text Available Wireless ultrasonic vibration energy transmission systems through metal barriers based on piezoelectric transducers have drawn a lot of focus due to the advantage of nonpenetration of the barriers, thus maintaining the integrity of sealed structures. It is meaningful to investigate appropriate modeling methods and to characterize such wireless ultrasonic energy transmission channels with different geometric shapes. In this paper, equivalent circuit modeling and finite element modeling methods are applied to the planar metal barrier channel, and a 3-dimensional finite element modeling method is applied to the cylindrical metallic barrier channel. Meanwhile, the experimental setup is established and measurements are carried out to validate the effectiveness of the corresponding modeling methods. The results show that Leach’s equivalent circuit modeling method and finite element modeling method are nearly similarly effective in characterizing the planar metal barrier channel. But for a cylindrical metal barrier, only the three-dimensional finite element modeling method is effective. Furthermore, we found that, for the planar barrier, the effect of standing waves on the efficiency of wireless energy transmission is dominated. But for the curved barrier, only the resonant phenomenon of the piezoelectric transducer exists.

  2. Analytical model for cratering of semi-infinite metallic targets by long rod penetrators

    2010-01-01

    Analytical model is presented herein to predict the diameter of crater in semi-infinite metallic targets struck by a long rod penetrator. Based on the observation that two mechanisms such as mushrooming and cavitation are involved in cavity expansion by a long rod penetrator, the model is constructed by using the laws of conservation of mass, momentum, energy, together with the u-v relationship of the newly suggested 1D theory of long rod penetration (see Lan and Wen, Sci China Tech Sci, 2010, 53(5): 1364–1373). It is demonstrated that the model predictions are in good agreement with available experimental data and numerical simulations obtained for the combinations of penetrator and target made of different materials.

  3. Ionic polymer-metal composite torsional sensor: physics-based modeling and experimental validation

    Aidi Sharif, Montassar; Lei, Hong; Khalid Al-Rubaiai, Mohammed; Tan, Xiaobo

    2018-07-01

    Ionic polymer-metal composites (IPMCs) have intrinsic sensing and actuation properties. Typical IPMC sensors are in the shape of beams and only respond to stimuli acting along beam-bending directions. Rod or tube-shaped IPMCs have been explored as omnidirectional bending actuators or sensors. In this paper, physics-based modeling is studied for a tubular IPMC sensor under pure torsional stimulus. The Poisson–Nernst–Planck model is used to describe the fundamental physics within the IPMC, where it is hypothesized that the anion concentration is coupled to the sum of shear strains induced by the torsional stimulus. Finite element simulation is conducted to solve for the torsional sensing response, where some of the key parameters are identified based on experimental measurements using an artificial neural network. Additional experimental results suggest that the proposed model is able to capture the torsional sensing dynamics for different amplitudes and rates of the torsional stimulus.

  4. Energy demand forecasting in Iranian metal industry using linear and nonlinear models based on evolutionary algorithms

    Piltan, Mehdi; Shiri, Hiva; Ghaderi, S.F.

    2012-01-01

    Highlights: ► Investigating different fitness functions for evolutionary algorithms in energy forecasting. ► Energy forecasting of Iranian metal industry by value added, energy prices, investment and employees. ► Using real-coded instead of binary-coded genetic algorithm decreases energy forecasting error. - Abstract: Developing energy-forecasting models is known as one of the most important steps in long-term planning. In order to achieve sustainable energy supply toward economic development and social welfare, it is required to apply precise forecasting model. Applying artificial intelligent models for estimation complex economic and social functions is growing up considerably in many researches recently. In this paper, energy consumption in industrial sector as one of the critical sectors in the consumption of energy has been investigated. Two linear and three nonlinear functions have been used in order to forecast and analyze energy in the Iranian metal industry, Particle Swarm Optimization (PSO) and Genetic Algorithms (GAs) are applied to attain parameters of the models. The Real-Coded Genetic Algorithm (RCGA) has been developed based on real numbers, which is introduced as a new approach in the field of energy forecasting. In the proposed model, electricity consumption has been considered as a function of different variables such as electricity tariff, manufacturing value added, prevailing fuel prices, the number of employees, the investment in equipment and consumption in the previous years. Mean Square Error (MSE), Root Mean Square Error (RMSE), Mean Absolute Deviation (MAD) and Mean Absolute Percent Error (MAPE) are the four functions which have been used as the fitness function in the evolutionary algorithms. The results show that the logarithmic nonlinear model using PSO algorithm with 1.91 error percentage has the best answer. Furthermore, the prediction of electricity consumption in industrial sector of Turkey and also Turkish industrial sector

  5. Geo-referenced modelling of metal concentrations in river basins at the catchment scale

    Hüffmeyer, N.; Berlekamp, J.; Klasmeier, J.

    2009-04-01

    1. Introduction The European Water Framework Directive demands the good ecological and chemical state of surface waters [1]. This implies the reduction of unwanted metal concentrations in surface waters. To define reasonable environmental target values and to develop promising mitigation strategies a detailed exposure assessment is required. This includes the identification of emission sources and the evaluation of their effect on local and regional surface water concentrations. Point source emissions via municipal or industrial wastewater that collect metal loads from a wide variety of applications and products are important anthropogenic pathways into receiving waters. Natural background and historical influences from ore-mining activities may be another important factor. Non-point emissions occur via surface runoff and erosion from drained land area. Besides deposition metals can be deposited by fertilizer application or the use of metal products such as wires or metal fences. Surface water concentrations vary according to the emission strength of sources located nearby and upstream of the considered location. A direct link between specific emission sources and pathways on the one hand and observed concentrations can hardly be established by monitoring alone. Geo-referenced models such as GREAT-ER (Geo-referenced Regional Exposure Assessment Tool for European Rivers) deliver spatially resolved concentrations in a whole river basin and allow for evaluating the causal relationship between specific emissions and resulting concentrations. This study summarizes the results of investigations for the metals zinc and copper in three German catchments. 2. The model GREAT-ER The geo-referenced model GREAT-ER has originally been developed to simulate and assess chemical burden of European river systems from multiple emission sources [2]. Emission loads from private households and rainwater runoff are individually estimated based on average consumption figures, runoff rates

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

    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

  7. Growth and Filling Regularities of Filamentary Channels in Non-Metallic Inorganic Coatings Under Anodic Oxidation of Valve Metals. Mathematical Modeling

    Mamaev, A. I.; Mamaeva, V. A.; Kolenchin, N. F.; Chubenko, A. K.; Kovalskaya, Ya. B.; Dolgova, Yu. N.; Beletskaya, E. Yu.

    2015-12-01

    Theoretical models are developed for growth and filling processes in filamentary channels of nanostructured non-metallic coatings produced by anodizing and microplasma oxidation. Graphical concentration distributions are obtained for channel-reacting anions, cations, and sparingly soluble reaction products depending on the time of electric current transmission and the length of the filamentary channel. Graphical distributions of the front moving velocity for the sparingly soluble compound are presented. The resulting model representation increases the understanding of the anodic process nature and can be used for a description and prediction of porous anodic film growth and filling. It is shown that the character of the filamentary channel growth and filling causes a variety of processes determining the textured metal - nonmetallic inorganic coating phase boundary formation.

  8. Thermal Rayleigh-Marangoni convection in a three-layer liquid-metal-battery model

    Köllner, Thomas; Boeck, Thomas; Schumacher, Jörg

    2017-05-01

    The combined effects of buoyancy-driven Rayleigh-Bénard convection (RC) and surface tension-driven Marangoni convection (MC) are studied in a triple-layer configuration which serves as a simplified model for a liquid metal battery (LMB). The three-layer model consists of a liquid metal alloy cathode, a molten salt separation layer, and a liquid metal anode at the top. Convection is triggered by the temperature gradient between the hot electrolyte and the colder electrodes, which is a consequence of the release of resistive heat during operation. We present a linear stability analysis of the state of pure thermal conduction in combination with three-dimensional direct numerical simulations of the nonlinear turbulent evolution on the basis of a pseudospectral method. Five different modes of convection are identified in the configuration, which are partly coupled to each other: RC in the upper electrode, RC with internal heating in the molten salt layer, and MC at both interfaces between molten salt and electrode as well as anticonvection in the middle layer and lower electrode. The linear stability analysis confirms that the additional Marangoni effect in the present setup increases the growth rates of the linearly unstable modes, i.e., Marangoni and Rayleigh-Bénard instability act together in the molten salt layer. The critical Grashof and Marangoni numbers decrease with increasing middle layer thickness. The calculated thresholds for the onset of convection are found for realistic current densities of laboratory-sized LMBs. The global turbulent heat transfer follows scaling predictions for internally heated RC. The global turbulent momentum transfer is comparable with turbulent convection in the classical Rayleigh-Bénard case. In summary, our studies show that incorporating Marangoni effects generates smaller flow structures, alters the velocity magnitudes, and enhances the turbulent heat transfer across the triple-layer configuration.

  9. Modelling and Simulation of Tensile Fracture in High Velocity Compacted Metal Powder

    Jonsen, P.; Haeggblad, H.-A.

    2007-01-01

    In cold uniaxial powder compaction, powder is formed into a desired shape with rigid tools and a die. After pressing, but before sintering, the compacted powder is called green body. A critical property in the metal powder pressing process is the mechanical properties of the green body. Beyond a green body free from defects, desired properties are high strength and uniform density. High velocity compaction (HVC) using a hydraulic operated hammer is a production method to form powder utilizing a shock wave. Pre-alloyed water atomised iron powder has been HVC-formed into circular discs with high densities. The diametral compression test also called the Brazilian disc test is an established method to measure tensile strength in low strength material like e.g. rock, concrete, polymers and ceramics. During the test a thin disc is compressed across the diameter to failure. The compression induces a tensile stress perpendicular to the compressed diameter. In this study the test have been used to study crack initiation and the tensile fracture process of HVC-formed metal powder discs with a relative density of 99%. A fictitious crack model controlled by a stress versus crack-width relationship is utilized to model green body cracking. Tensile strength is used as a failure condition and limits the stress in the fracture interface. The softening rate of the model is obtained from the corresponding rate of the dissipated energy. The deformation of the powder material is modelled with an elastic-plastic Cap model. The characteristics of the tensile fracture development of the central crack in a diametrically loaded specimen is numerically studied with a three dimensional finite element simulation. Results from the finite element simulation of the diametral compression test shows that it is possible to simulate fracturing of HVC-formed powder. Results from the simulation agree reasonably with experiments

  10. Self-assembled SnO2 micro- and nanosphere-based gas sensor thick films from an alkoxide-derived high purity aqueous colloid precursor

    Kelp, G.; Tätte, T.; Pikker, S.; Mändar, H.; Rozhin, A. G.; Rauwel, P.; Vanetsev, A. S.; Gerst, A.; Merisalu, M.; Mäeorg, U.; Natali, M.; Persson, I.; Kessler, V. G.

    2016-03-01

    Tin oxide is considered to be one of the most promising semiconductor oxide materials for use as a gas sensor. However, a simple route for the controllable build-up of nanostructured, sufficiently pure and hierarchical SnO2 structures for gas sensor applications is still a challenge. In the current work, an aqueous SnO2 nanoparticulate precursor sol, which is free of organic contaminants and sorbed ions and is fully stable over time, was prepared in a highly reproducible manner from an alkoxide Sn(OR)4 just by mixing it with a large excess of pure neutral water. The precursor is formed as a separate liquid phase. The structure and purity of the precursor is revealed using XRD, SAXS, EXAFS, HRTEM imaging, FTIR, and XRF analysis. An unconventional approach for the estimation of the particle size based on the quantification of the Sn-Sn contacts in the structure was developed using EXAFS spectroscopy and verified using HRTEM. To construct sensors with a hierarchical 3D structure, we employed an unusual emulsification technique not involving any additives or surfactants, using simply the extraction of the liquid phase, water, with the help of dry butanol under ambient conditions. The originally generated crystalline but yet highly reactive nanoparticles form relatively uniform spheres through self-assembly and solidify instantly. The spheres floating in butanol were left to deposit on the surface of quartz plates bearing sputtered gold electrodes, producing ready-for-use gas sensors in the form of ca. 50 μm thick sphere-based-films. The films were dried for 24 h and calcined at 300 °C in air before use. The gas sensitivity of the structures was tested in the temperature range of 150-400 °C. The materials showed a very quickly emerging and reversible (20-30 times) increase in electrical conductivity as a response to exposure to air containing 100 ppm of H2 or CO and short (10 s) recovery times when the gas flow was stopped.Tin oxide is considered to be one of the

  11. Development of statistical linear regression model for metals from transportation land uses.

    Maniquiz, Marla C; Lee, Soyoung; Lee, Eunju; Kim, Lee-Hyung

    2009-01-01

    The transportation landuses possessing impervious surfaces such as highways, parking lots, roads, and bridges were recognized as the highly polluted non-point sources (NPSs) in the urban areas. Lots of pollutants from urban transportation are accumulating on the paved surfaces during dry periods and are washed-off during a storm. In Korea, the identification and monitoring of NPSs still represent a great challenge. Since 2004, the Ministry of Environment (MOE) has been engaged in several researches and monitoring to develop stormwater management policies and treatment systems for future implementation. The data over 131 storm events during May 2004 to September 2008 at eleven sites were analyzed to identify correlation relationships between particulates and metals, and to develop simple linear regression (SLR) model to estimate event mean concentration (EMC). Results indicate that there was no significant relationship between metals and TSS EMC. However, the SLR estimation models although not providing useful results are valuable indicators of high uncertainties that NPS pollution possess. Therefore, long term monitoring employing proper methods and precise statistical analysis of the data should be undertaken to eliminate these uncertainties.

  12. Paradigm Change: Alternate Approaches to Constitutive and Necking Models for Sheet Metal Forming

    Stoughton, Thomas B.; Yoon, Jeong Whan

    2011-01-01

    This paper reviews recent work proposing paradigm changes for the currently popular approach to constitutive and failure modeling, focusing on the use of non-associated flow rules to enable greater flexibility to capture the anisotropic yield and flow behavior of metals using less complex functions than those needed under associated flow to achieve that same level of fidelity to experiment, and on the use of stress-based metrics to more reliably predict necking limits under complex conditions of non-linear forming. The paper discusses motivating factors and benefits in favor of both associated and non-associated flow models for metal forming, including experimental, theoretical, and practical aspects. This review is followed by a discussion of the topic of the forming limits, the limitations of strain analysis, the evidence in favor of stress analysis, the effects of curvature, bending/unbending cycles, triaxial stress conditions, and the motivation for the development of a new type of forming limit diagram based on the effective plastic strain or equivalent plastic work in combination with a directional parameter that accounts for the current stress condition.

  13. Model evaluation of the phytoextraction potential of heavy metal hyperaccumulators and non-hyperaccumulators

    Liang, H.-M. [Agricultural Biotechnology Research Center, Academia Sinica, 128 Section 2, Academia Road, Taipei, Taiwan 11529, Taiwan (China); Lin, T.-H. [Department of Statistics, National Taipei University, Taiwan (China); Chiou, J.-M. [Institute of Statistical Science, Academia Sinica, Taiwan (China); Yeh, K.-C., E-mail: kcyeh@gate.sinica.edu.t [Agricultural Biotechnology Research Center, Academia Sinica, 128 Section 2, Academia Road, Taipei, Taiwan 11529, Taiwan (China)

    2009-06-15

    Evaluation of the remediation ability of zinc/cadmium in hyper- and non-hyperaccumulator plant species through greenhouse studies is limited. To bridge the gap between greenhouse studies and field applications for phytoextraction, we used published data to examine the partitioning of heavy metals between plants and soil (defined as the bioconcentration factor). We compared the remediation ability of the Zn/Cd hyperaccumulators Thlaspi caerulescens and Arabidopsis halleri and the non-hyperaccumulators Nicotiana tabacum and Brassica juncea using a hierarchical linear model (HLM). A recursive algorithm was then used to evaluate how many harvest cycles were required to clean a contaminated site to meet Taiwan Environmental Protection Agency regulations. Despite the high bioconcentration factor of both hyperaccumulators, metal removal was still limited because of the plants' small biomass. Simulation with N. tabacum and the Cadmium model suggests further study and development of plants with high biomass and improved phytoextraction potential for use in environmental cleanup. - A quantitative solution enables the evaluation of Zn/Cd phytoextraction.

  14. Modelling dislocation-obstacle interactions in metals exposed to an irradiation environment

    Bacon, D.J.; Osetsky, Yu.N.

    2005-01-01

    Irradiation of metals with high-energy atomic particles creates obstacles to glide, such as voids, dislocation loops, stacking-fault tetrahedra and irradiation-induced precipitates through which dislocations have to move during plastic flow. Approximations based on the elasticity theory of defects offer the simplest treatment of strengthening, but are deficient in many respects. It is now widely recognised that a multiscale modelling approach should be used, wherein the mechanisms and strength parameters of interaction are derived by simulation of the atomic level to feed higher-level treatments based on continuum mechanics. Atomic-scale simulation has been developed to provide quantitative information on the influence of stress, strain rate and temperature. Recent results of modelling dislocations gliding under stress against obstacles in a variety of metals across a range of temperature are considered. The effects observed include cutting, absorbing and dragging obstacles. Simulations of 0 K provide for direct comparison with results from continuum mechanics, and although some processes can be represented within the continuum treatment of dislocations, others cannot

  15. Model evaluation of the phytoextraction potential of heavy metal hyperaccumulators and non-hyperaccumulators

    Liang, H.-M.; Lin, T.-H.; Chiou, J.-M.; Yeh, K.-C.

    2009-01-01

    Evaluation of the remediation ability of zinc/cadmium in hyper- and non-hyperaccumulator plant species through greenhouse studies is limited. To bridge the gap between greenhouse studies and field applications for phytoextraction, we used published data to examine the partitioning of heavy metals between plants and soil (defined as the bioconcentration factor). We compared the remediation ability of the Zn/Cd hyperaccumulators Thlaspi caerulescens and Arabidopsis halleri and the non-hyperaccumulators Nicotiana tabacum and Brassica juncea using a hierarchical linear model (HLM). A recursive algorithm was then used to evaluate how many harvest cycles were required to clean a contaminated site to meet Taiwan Environmental Protection Agency regulations. Despite the high bioconcentration factor of both hyperaccumulators, metal removal was still limited because of the plants' small biomass. Simulation with N. tabacum and the Cadmium model suggests further study and development of plants with high biomass and improved phytoextraction potential for use in environmental cleanup. - A quantitative solution enables the evaluation of Zn/Cd phytoextraction.

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

    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.

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

    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.

  18. Calculation of entropy of liquid metals using acoustic measurements in the framework of the rigid sphere model

    Tekuchev, V.V.; Barashkov, B.I.; Rygalov, L.N.; Dolzhikov, Yu.S.

    2001-01-01

    For the first time one obtained the polytherms of ultrasound velocity for liquid high-melting metals within wide temperature range. In terms of the rigid sphere model on the basis of the acoustic data one calculated the entropy values for 34 liquid metals at the melting point. The average discrepancy of the calculated values of entropy with the published one constitutes 8.2%. With increase of metal valency the error increases from 2.8 up to 13%. In case of francium, radium, promethium, actinium, hafnium, polonium, rhenium one obtained data for the first time [ru

  19. Amplification of intrinsic emittance due to rough metal cathodes: Formulation of a parameterization model

    Charles, T.K. [School of Physics and Astronomy, Monash University, Clayton, Victoria, 3800 (Australia); Australian Synchrotron, 800 Blackburn Road, Clayton, Victoria, 3168 (Australia); Paganin, D.M. [School of Physics and Astronomy, Monash University, Clayton, Victoria, 3800 (Australia); Dowd, R.T. [Australian Synchrotron, 800 Blackburn Road, Clayton, Victoria, 3168 (Australia)

    2016-08-21

    Intrinsic emittance is often the limiting factor for brightness in fourth generation light sources and as such, a good understanding of the factors affecting intrinsic emittance is essential in order to be able to decrease it. Here we present a parameterization model describing the proportional increase in emittance induced by cathode surface roughness. One major benefit behind the parameterization approach presented here is that it takes the complexity of a Monte Carlo model and reduces the results to a straight-forward empirical model. The resulting models describe the proportional increase in transverse momentum introduced by surface roughness, and are applicable to various metal types, photon wavelengths, applied electric fields, and cathode surface terrains. The analysis includes the increase in emittance due to changes in the electric field induced by roughness as well as the increase in transverse momentum resultant from the spatially varying surface normal. We also compare the results of the Parameterization Model to an Analytical Model which employs various approximations to produce a more compact expression with the cost of a reduction in accuracy.

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

    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.

  1. Performance model of metallic concentric tube recuperator with counter flow arrangement

    Sharma, Harshdeep [HIET, Department of Mechanical Engineering, Ghaziabad, Uttar Pradesh (India); Kumar, Anoop; Goel, Varun [NIT, Department of Mechanical Engineering, Hamirpur, Himachal Pradesh (India)

    2010-03-15

    A performance model for counter flow arrangement in concentric tube recuperator that can be used to utilize the waste heat in the temperature range of 900-1,400 C is presented. The arrangement consists of metallic tubular inner and outer concentric shell with a small annular gap between two concentric shells. Flue gases pass through the inner shell while air passes through the annular gap in the reverse direction (counter flow arrangement). The height of the recuperator is divided into elements and an energy balance is performed on each elemental height. Results give necessary information about surface, gas and air temperature distribution, and the influence of operating conditions on recuperator performance. The recuperative effectiveness is found to be increased with increasing inlet gas temperature and decreased with increasing fuel flow rate. The present model accounts for all heat transfer processes pertinent to a counterflow radiation recuperator and provide a valuable tool for performance considerations. (orig.)

  2. Modelling of End Milling of AA6061-TiCp Metal Matrix Composite

    Vijay Kumar, S.; Cheepu, Muralimohan; Venkateswarlu, D.; Asohan, P.; Senthil Kumar, V.

    2018-03-01

    The metal-matrix composites (MMCs) are used in various applications hence lot of research has been carried out on MMCs. To increase the properties of Al-based MMCs many ceramic reinforcements have been identified, among which TiC is played vital role because of its properties like high hardness, stiffness and wear resistance. In the present work, a neural network and statistical modelling approach is going to use for the prediction of surface roughness (Ra) and cutting forces in computerised numerical control milling machine. Experiments conducted on a CNC milling machine based on the full factorial design and resulted data used to train and checking the network performance. The sample prepared from in-situ technique and heat treated to get uniform properties. The ANN model has shown satisfactory performance comparatively.

  3. Numerical modeling of friction welding of bi-metal joints for electrical applications

    Velu, P. Shenbaga; Hynes, N. Rajesh Jesudoss

    2018-05-01

    In the manufacturing industries, and more especially in electrical engineering applications, the usage of non-ferrous materials plays a vital role. Today's engineering applications relies upon some of the significant properties such as a good corrosion resistance, mechanical properties, good heat conductivity and higher electrical conductivity. Copper-aluminum bi-metal joint is one such combination that meets the demands requirements for electrical applications. In this work, the numerical simulation of AA 6061 T6 alloy/Copper was carried out under joining conditions. By using this developed model, the temperature distribution along the length of the dissimilar joint is predicted and the time-temperature profile has also been generated. Besides, a Finite Element Model has been developed by using the numerical simulation Tool "ABAQUS". This developed FEM is helpful in predicting various output parameters during friction welding of this dissimilar joint combination.

  4. Constitutive modeling of stress-driven grain growth in nanocrystalline metals

    Gürses, Ercan

    2013-02-08

    In this work, we present a variational multiscale model for grain growth in face-centered cubic nanocrystalline (nc) metals. In particular, grain-growth-induced stress softening and the resulting relaxation phenomena are addressed. The behavior of the polycrystal is described by a conventional Taylor-type averaging scheme in which the grains are treated as two-phase composites consisting of a grain interior phase and a grain boundary-affected zone. Furthermore, a grain-growth law that captures the experimentally observed characteristics of the grain coarsening phenomena is proposed. To this end, the grain size is not taken as constant and varies according to the proposed stress-driven growth law. Several parametric studies are conducted to emphasize the influence of the grain-growth rule on the overall macroscopic response. Finally, the model is shown to provide a good description of the experimentally observed grain-growth-induced relaxation in nc-copper. © 2013 IOP Publishing Ltd.

  5. Equilibrium arsenic adsorption onto metallic oxides : Isotherm models, error analysis and removal mechanism

    Simsek, Esra Bilgin [Yalova University, Yalova (Turkmenistan); Beker, Ulker [Yldz Technical University, Istanbul (Turkmenistan)

    2014-11-15

    Arsenic adsorption properties of mono- (Fe or Al) and binary (Fe-Al) metal oxides supported on natural zeolite were investigated at three levels of temperature (298, 318 and 338 K). All data obtained from equilibrium experiments were analyzed by Freundlich, Langmuir, Dubinin-Radushkevich, Sips, Toth and Redlich-Peterson isotherms, and error functions were used to predict the best fitting model. The error analysis demonstrated that the As(Ⅴ) adsorption processes were best described by the Dubinin-Raduskevich model with the lowest sum of normalized error values. According to results, the presence of iron and aluminum oxides in the zeolite network improved the As(Ⅴ) adsorption capacity of the raw zeolite (ZNa). The X-ray photoelectron spectroscopy (XPS) analyses of ZNa-Fe and ZNa-AlFe samples suggested that the redox reactions are the postulated mechanisms for the adsorption onto them while the adsorption process is followed by surface complexation reactions for ZNa-Al.

  6. Schottky effect model of electrical activity of metallic precipitates in silicon

    Plekhanov, P. S.; Tan, T. Y.

    2000-01-01

    A quantitative model of the electrical activity of metallic precipitates in Si is formulated with an emphasis on the Schottky junction effects of the precipitate-Si system. Carrier diffusion and carrier drift in the Si space charge region are accounted for. Carrier recombination is attributed to the thermionic emission mechanism of charge transport across the Schottky junction rather than the surface recombination. It is shown that the precipitates can have a very large minority carrier capture cross-section. Under weak carrier generation conditions, the supply of minority carriers is found to be the limiting factor of the recombination process. The plausibility of the model is demonstrated by a comparison of calculated and available experimental results. (c) 2000 American Institute of Physics

  7. Utilization of poplar wood sawdust for heavy metals removal from model solutions

    Demcak Stefan

    2017-06-01

    Full Text Available Some kinds of natural organic materials have a potential for removal of heavy metal ions from wastewater. It is well known that cellulosic waste materials or by-products can be used as cheap adsorbents in chemical treatment process. In this paper, poplar wood sawdust were used for removal of Cu(II, Zn(II and Fe(II ions from model solutions with using the static and dynamic adsorption experiments. Infrared spectrometry of poplar wood sawdust confirmed the presence of the functional groups which correspond with hemicelluloses, cellulose and lignin. At static adsorption was achieved approximately of 80 % efficiency for all treated model solutions. Similar efficiency of the adsorption processes was reached after 5 min at dynamic condition. The highest efficiency of Cu(II removal (98 % was observed after 30 min of dynamic adsorption. Changes of pH values confirmed a mechanism of ion exchange on the beginning of the adsorption process.

  8. Dubinin-Astakhov model for acetylene adsorption on metal-organic frameworks

    Cheng, Peifu; Hu, Yun Hang

    2016-07-01

    Acetylene (C2H2) is explosive at a pressure above 29 psi, causing a safety issue for its storage and applications. C2H2 adsorption on metal-organic frameworks (MOFs) has been explored to solve the issue. However, a suitable isotherm equation for C2H2 adsorption on various MOFs has not been found. In this paper, it was demonstrated that Dubinin-Astakhov equation can be exploited as a general isotherm model to depict C2H2 adsorption on MOF-5, ZIF-8, HKUST-1, and MIL-53. In contrast, commonly used Langmuir and BET models exhibited their inapplicability for C2H2 adsorption on those MOFs.

  9. A model of the response of GMR of metallic multilayers to external magnetic field

    Uba J.I.

    2015-12-01

    Full Text Available It has not been possible to transform resistivity models in terms of magnetic field in order to account for variation of giant magnetoresistance (GMR with external magnetic field, which would have led to determination of material properties. This problem is approached mathematically via variation calculus to arrive at an exponential function that fits observed GMR values. Using this model in free electron approximation, the mean Fermi vector, susceptibility and total density of states of a number of metallic multilayers are determined from their reported GMR values. Susceptibility is found to depend on interface roughness and antiferromagnetic (AF coupling; thus, it gives qualitative measure of interface quality and AF coupling. Comparison of susceptibilities and GMRs of electrodeposited and ion beam sputtered Co/Cu structures shows that a rough interface suppresses GMR in the former but enhances it in the latter.

  10. Evolution and nucleosynthesis of asymptotic giant branch stellar models of low metallicity

    Fishlock, Cherie K.; Karakas, Amanda I.; Yong, David [Research School of Astronomy and Astrophysics, Australian National University, Canberra ACT 2611 (Australia); Lugaro, Maria, E-mail: cherie.fishlock@anu.edu.au, E-mail: amanda.karakas@anu.edu.au, E-mail: david.yong@anu.edu.au, E-mail: maria.lugaro@monash.edu [Monash Centre for Astrophysics, Monash University, Clayton VIC 3800 (Australia)

    2014-12-10

    We present stellar evolutionary tracks and nucleosynthetic predictions for a grid of stellar models of low- and intermediate-mass asymptotic giant branch (AGB) stars at Z = 0.001 ([Fe/H] =–1.2). The models cover an initial mass range from 1 M {sub ☉} to 7 M {sub ☉}. Final surface abundances and stellar yields are calculated for all elements from hydrogen to bismuth as well as isotopes up to the iron group. We present the first study of neutron-capture nucleosynthesis in intermediate-mass AGB models, including a super-AGB model, of [Fe/H] = –1.2. We examine in detail a low-mass AGB model of 2 M {sub ☉} where the {sup 13}C(α,n){sup 16}O reaction is the main source of neutrons. We also examine an intermediate-mass AGB model of 5 M {sub ☉} where intershell temperatures are high enough to activate the {sup 22}Ne neutron source, which produces high neutron densities up to ∼10{sup 14} n cm{sup –3}. Hot bottom burning is activated in models with M ≥ 3 M {sub ☉}. With the 3 M {sub ☉} model, we investigate the effect of varying the extent in mass of the region where protons are mixed from the envelope into the intershell at the deepest extent of each third dredge-up. We compare the results of the low-mass models to three post-AGB stars with a metallicity of [Fe/H] ≅ – 1.2. The composition is a good match to the predicted neutron-capture abundances except for Pb and we confirm that the observed Pb abundances are lower than what is calculated by AGB models.

  11. Experiment Analysis and Modelling of Compaction Behaviour of Ag60Cu30Sn10 Mixed Metal Powders

    Zhou, Mengcheng; Huang, Shangyu; Liu, Wei; Lei, Yu; Yan, Shiwei

    2018-03-01

    A novel process method combines powder compaction and sintering was employed to fabricate thin sheets of cadmium-free silver based filler metals, the compaction densification behaviour of Ag60Cu30Sn10 mixed metal powders was investigated experimentally. Based on the equivalent density method, the density-dependent Drucker-Prager Cap (DPC) model was introduced to model the powder compaction behaviour. Various experiment procedures were completed to determine the model parameters. The friction coefficients in lubricated and unlubricated die were experimentally determined. The determined material parameters were validated by experiments and numerical simulation of powder compaction process using a user subroutine (USDFLD) in ABAQUS/Standard. The good agreement between the simulated and experimental results indicates that the determined model parameters are able to describe the compaction behaviour of the multicomponent mixed metal powders, which can be further used for process optimization simulations.

  12. Advances in model-based software for simulating ultrasonic immersion inspections of metal components

    Chiou, Chien-Ping; Margetan, Frank J.; Taylor, Jared L.; Engle, Brady J.; Roberts, Ronald A.

    2018-04-01

    Under the sponsorship of the National Science Foundation's Industry/University Cooperative Research Center at ISU, an effort was initiated in 2015 to repackage existing research-grade software into user-friendly tools for the rapid estimation of signal-to-noise ratio (SNR) for ultrasonic inspections of metals. The software combines: (1) a Python-based graphical user interface for specifying an inspection scenario and displaying results; and (2) a Fortran-based engine for computing defect signals and backscattered grain noise characteristics. The later makes use the Thompson-Gray measurement model for the response from an internal defect, and the Thompson-Margetan independent scatterer model for backscattered grain noise. This paper, the third in the series [1-2], provides an overview of the ongoing modeling effort with emphasis on recent developments. These include the ability to: (1) treat microstructures where grain size, shape and tilt relative to the incident sound direction can all vary with depth; and (2) simulate C-scans of defect signals in the presence of backscattered grain noise. The simulation software can now treat both normal and oblique-incidence immersion inspections of curved metal components. Both longitudinal and shear-wave inspections are treated. The model transducer can either be planar, spherically-focused, or bi-cylindrically-focused. A calibration (or reference) signal is required and is used to deduce the measurement system efficiency function. This can be "invented" by the software using center frequency and bandwidth information specified by the user, or, alternatively, a measured calibration signal can be used. Defect types include flat-bottomed-hole reference reflectors, and spherical pores and inclusions. Simulation outputs include estimated defect signal amplitudes, root-mean-square values of grain noise amplitudes, and SNR as functions of the depth of the defect within the metal component. At any particular depth, the user can view

  13. Continuum model of tensile fracture of metal melts and its application to a problem of high-current electron irradiation of metals

    Mayer, Alexander E.; Mayer, Polina N.

    2015-01-01

    A continuum model of the metal melt fracture is formulated on the basis of the continuum mechanics and theory of metastable liquid. A character of temperature and strain rate dependences of the tensile strength that is predicted by the continuum model is verified, and parameters of the model are fitted with the use of the results of the molecular dynamics simulations for ultra-high strain rates (≥1–10/ns). A comparison with experimental data from literature is also presented for Al and Ni melts. Using the continuum model, the dynamic tensile strength of initially uniform melts of Al, Cu, Ni, Fe, Ti, and Pb within a wide range of strain rates (from 1–10/ms to 100/ns) and temperatures (from melting temperature up to 70–80% of critical temperature) is calculated. The model is applied to numerical investigation of a problem of the high-current electron irradiation of Al, Cu, and Fe targets

  14. Modeling and evaluation of urban pollution events of atmospheric heavy metals from a large Cu-smelter.

    Chen, Bing; Stein, Ariel F; Castell, Nuria; Gonzalez-Castanedo, Yolanda; Sanchez de la Campa, A M; de la Rosa, J D

    2016-01-01

    Metal smelting and processing are highly polluting activities that have a strong influence on the levels of heavy metals in air, soil, and crops. We employ an atmospheric transport and dispersion model to predict the pollution levels originated from the second largest Cu-smelter in Europe. The model predicts that the concentrations of copper (Cu), zinc (Zn), and arsenic (As) in an urban area close to the Cu-smelter can reach 170, 70, and 30 ng m−3, respectively. The model captures all the observed urban pollution events, but the magnitude of the elemental concentrations is predicted to be lower than that of the observed values; ~300, ~500, and ~100 ng m−3 for Cu, Zn, and As, respectively. The comparison between model and observations showed an average correlation coefficient of 0.62 ± 0.13. The simulation shows that the transport of heavy metals reaches a peak in the afternoon over the urban area. The under-prediction in the peak is explained by the simulated stronger winds compared with monitoring data. The stronger simulated winds enhance the transport and dispersion of heavy metals to the regional area, diminishing the impact of pollution events in the urban area. This model, driven by high resolution meteorology (2 km in horizontal), predicts the hourly-interval evolutions of atmospheric heavy metal pollutions in the close by urban area of industrial hotspot.

  15. Using ensemble models to identify and apportion heavy metal pollution sources in agricultural soils on a local scale

    Wang, Qi; Xie, Zhiyi; Li, Fangbai

    2015-01-01

    This study aims to identify and apportion multi-source and multi-phase heavy metal pollution from natural and anthropogenic inputs using ensemble models that include stochastic gradient boosting (SGB) and random forest (RF) in agricultural soils on the local scale. The heavy metal pollution sources were quantitatively assessed, and the results illustrated the suitability of the ensemble models for the assessment of multi-source and multi-phase heavy metal pollution in agricultural soils on the local scale. The results of SGB and RF consistently demonstrated that anthropogenic sources contributed the most to the concentrations of Pb and Cd in agricultural soils in the study region and that SGB performed better than RF. - Highlights: • Ensemble models including stochastic gradient boosting and random forest are used. • The models were verified by cross-validation and SGB performed better than RF. • Heavy metal pollution sources on a local scale are identified and apportioned. • Models illustrate good suitability in assessing sources in local-scale agricultural soils. • Anthropogenic sources contributed most to soil Pb and Cd pollution in our case. - Multi-source and multi-phase pollution by heavy metals in agricultural soils on a local scale were identified and apportioned.

  16. Parameter Identification of Piecewise Linear Plasticity Metal Models Used in Numerical Modeling of Structures Under Plastic Deformation and Failure

    A. V. Shmeliov

    2016-01-01

    Full Text Available The article describes the models of metallic materials used in the calculation of deformation and destruction of engineering structures. The reliability of material models can adequately assess the strength characteristics of the designs of new technology in its designing and certification.The article deals with contingencies and true mechanical properties of materials and presents equations of their relationship. It notes that in the software systems mechanical characteristics of materials are given in the true sense.The paper considers the linear and exponential models of materials, their characteristics, and methods to implement them. It considers the models of Johnson-Cook Steinberg-Guinan, Zerilli-Armstrong, Cowper-Symonds, Gurson-Tvergaard that take into account the strain rate and temperature of the material. Describes their applications, advantages and disadvantages. Considers single- and multi-parameter criteria of materials fracture, the prospects for their use. Gives a rational justification for using a piecewise linear plasticity material model *MAT_PIECEWISE_LINEAR_PLASTICITY (024, LS-DYNA software package for the engineering industry, and presents its main parameters.A technique to identify parameters of piecewise linear plasticity metal material models has been developed. The technique consists of the stages, based on the equations of transition from the conventional stress and strain values to the true ones. Taking into consideration the stressstrain state in the neck of the sample is a distinctive feature of the technique.Tensile tests of the round material samples have been conducted. To test the developed technique in the software package ANSYS LS-DYNA PC have been made tensile sample modeling and results comparison to show high convergence.Further improvement of the technique can be achieved through the development of a statistical approach to the analysis of the results of a series of tests. This will allow a kind of

  17. Performance modeling of concrete/metal barriers used in low-level waste disposal

    Shuman, R.; Chau, Nam; Icenhour, A.S.; Godbee, H.W.; Tharp, M.L.

    1993-01-01

    Low-Level radioactive wastes generated in government and commercial operations involving nuclear materials need to be isolated from the environment almost in perpetuity. An increasing number of disposal sites are using concrete/metal barriers (so called ''engineered'' barriers) to isolate these wastes from the environment. Two major concerns hamper the use of engineered barriers; namely, the lack of ability to reliably predict the service life of these barriers and to estimate the confidence level of the service life predicted. Computer codes (SOURCE1 and SOURCE2) for estimating the long-term (centuries to millennia) service life of these barriers are presented. These codes use mathematical models (based on past observations, currently accepted data, and established theories) to predict behavior into the future. Processes modeled for concrete degradation include sulfate attack, calcium hydroxide leaching, and reinforcement corrosion. The loss of structural integrity due to cracking is also modeled. Mechanisms modeled for nuclide leaching include advection and diffusion. The coupled or linked effects of these models are addressed in the codes. Outputs from the codes are presented and analyzed

  18. In-Situ monitoring and modeling of metal additive manufacturing powder bed fusion

    Alldredge, Jacob; Slotwinski, John; Storck, Steven; Kim, Sam; Goldberg, Arnold; Montalbano, Timothy

    2018-04-01

    One of the major challenges in metal additive manufacturing is developing in-situ sensing and feedback control capabilities to eliminate build errors and allow qualified part creation without the need for costly and destructive external testing. Previously, many groups have focused on high fidelity numerical modeling and true temperature thermal imaging systems. These approaches require large computational resources or costly hardware that requires complex calibration and are difficult to integrate into commercial systems. In addition, due to the rapid change in the state of the material as well as its surface properties, getting true temperature is complicated and difficult. Here, we describe a different approach where we implement a low cost thermal imaging solution allowing for relative temperature measurements sufficient for detecting unwanted process variability. We match this with a faster than real time qualitative model that allows the process to be rapidly modeled during the build. The hope is to combine these two, allowing for the detection of anomalies in real time, enabling corrective action to potentially be taken, or parts to be stopped immediately after the error, saving material and time. Here we describe our sensor setup, its costs and abilities. We also show the ability to detect in real time unwanted process deviations. We also show that the output of our high speed model agrees qualitatively with experimental results. These results lay the groundwork for our vision of an integrated feedback and control scheme that combines low cost, easy to use sensors and fast modeling for process deviation monitoring.

  19. A Simplified Model to Estimate the Concentration of Inorganic Ions and Heavy Metals in Rivers

    Clemêncio Nhantumbo

    2016-10-01

    Full Text Available This paper presents a model that uses only pH, alkalinity, and temperature to estimate the concentrations of major ions in rivers (Na+, K+, Mg2+, Ca2+, HCO3−, SO42−, Cl−, and NO3− together with the equilibrium concentrations of minor ions and heavy metals (Fe3+, Mn2+, Cd2+, Cu2+, Al3+, Pb2+, and Zn2+. Mining operations have been increasing, which has led to changes in the pollution loads to receiving water systems, meanwhile most developing countries cannot afford water quality monitoring. A possible solution is to implement less resource-demanding monitoring programs, supported by mathematical models that minimize the required sampling and analysis, while still being able to detect water quality changes, thereby allowing implementation of measures to protect the water resources. The present model was developed using existing theories for: (i carbonate equilibrium; (ii total alkalinity; (iii statistics of major ions; (iv solubility of minerals; and (v conductivity of salts in water. The model includes two options to estimate the concentrations of major ions: (1 a generalized method, which employs standard values from a world-wide data base; and (2 a customized method, which requires specific baseline data for the river of interest. The model was tested using data from four monitoring stations in Swedish rivers with satisfactory results.

  20. Modelling of fatigue crack propagation assisted by gaseous hydrogen in metallic materials

    Moriconi, C.

    2012-01-01

    Experimental studies in a hydrogenous environment indicate that hydrogen created by surface reactions, then drained into the plastic zone, leads to a modification of deformation and damage mechanisms at the fatigue crack tip in metals, resulting in a significant decrease of crack propagation resistance. This study aims at building a model of these complex phenomena in the framework of damage mechanics, and to confront it with the results of fatigue crack propagation tests in high pressure hydrogen on a 15-5PH martensitic stainless steel. To do so, a cohesive zone model was implemented in the finite element code ABAQUS. A specific traction-separation law was developed, which is suitable for cyclic loadings, and whose parameters depend on local hydrogen concentration. Furthermore, hydrogen diffusion in the bulk material takes into account the influence of hydrostatic stress and trapping. The mechanical behaviour of the bulk material is elastic-plastic. It is shown that the model can qualitatively predict crack propagation in hydrogen under monotonous loadings; then, the model with the developed traction-separation law is tested under fatigue loading. In particular, the simulated crack propagation curves without hydrogen are compared to the experimental crack propagation curves for the 15-5PH steel in air. Finally, simulated fatigue crack propagation rates in hydrogen are compared to experimental measurements. The model's ability to assess the respective contributions of the different damage mechanisms (HELP, HEDE) in the degradation of the crack resistance of the 15-5PH steel is discussed. (author)

  1. Empirical study of the metal-nitride-oxide-semiconductor device characteristics deduced from a microscopic model of memory traps

    Ngai, K.L.; Hsia, Y.

    1982-01-01

    A graded-nitride gate dielectric metal-nitride-oxide-semiconductor (MNOS) memory transistor exhibiting superior device characteristics is presented and analyzed based on a qualitative microscopic model of the memory traps. The model is further reviewed to interpret some generic properties of the MNOS memory transistors including memory window, erase-write speed, and the retention-endurance characteristic features

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

    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.

  3. Issues in the validation of CFD modelling of semi-solid metal forming

    Ward, P.J.; Atkinson, H.V.; Kirkwood, D.H.; Liu, T.Y.; Chin, S.B.

    2000-01-01

    Modelling of die filling during semi-solid metal processing (thixoforming) places particular demands on the CFD package being used. Not only are the velocities of the metal slurry in the die very high, the viscosity is too. Furthermore, the viscosity changes with shear rate (i.e. with changes in cross sectional area of the region the slurry travels through) and with time, as the injected material is thixotropic. The CFD software therefore requires good free surface tracking, accurate implicit solutions of the flow equations (as the CPU times for explicit solutions at high viscosities are impractical) and a model that adequately describes the slurry thixotropy. Finally, reliable, experimentally determined viscosity data are required. This paper describes the experiments on tin-lead and aluminium alloy slurries using compressive tests and rotating cylinder viscometry, followed by modelling using FLOW-3D. This package is known for its ability to track free surfaces accurately. Compressive tests allow rapid changes in shear rate to be imparted to the slurry, without wall slip, while the simple geometry of the viscometer makes it possible to compare analytical and numerical solutions. It is shown that the implicit viscous solver in its original form can reproduce the general trends found in the compressive and viscometry tests. However, sharp changes in shear rate lead to overestimation of pressure gradients in the slurry, making it difficult to separate these effects from those due to thixotropic breakdown. In order to achieve this separation, it is necessary to implement a more accurate implicit solver, which is currently under development. (author)

  4. Degradation process modelization in of metallic drink containers, in soil, in water and in water-soil interaction

    Rieiro, I.; Trivino, V.; Gutierrez, T.; Munoz, J.; Larrea, M. T.

    2013-01-01

    This study asses the environmental pollution by metal release that takes place during prolonged exposures when metallic drink containers are accidentally settle in the soil in a uncontrolled way, For comparative purposes, the F111 steel and the aluminium alloy 3003, widely used for the fabrication of these containers, are also considered. A experimental design is proposed to simulate the environmental pollution during prolonged exposures. Analytical indicators have been obtained determining the metallic concentration from three types of mediums; water, water in presence of soil, and absorption-adsorption in soil. An analytical methodology has been developed by Atomic Emission Spectrometry with ICP as exciting source (ICP-OES) for metallic quantification. The method was validated using Certified Reference Materials (CRMs) of soil and water and the precision obtained varies from 5.39 to 5.86% and from 5.75 to 6.27%, respectively according to of the element studied. A statistical descriptive study followed by a factorial analysis (linear general model) has been carried out for the treatment of the experimental data packages. The metallic quantification for the three mediums shows that the soil inhibits metallic solubility in water. The process to make packages reduces in both cases their metallic cession. (Author)

  5. Consistent constitutive modeling of metallic target penetration using empirical, analytical, and numerical penetration models

    John (Jack P. Riegel III

    2016-04-01

    Full Text Available Historically, there has been little correlation between the material properties used in (1 empirical formulae, (2 analytical formulations, and (3 numerical models. The various regressions and models may each provide excellent agreement for the depth of penetration into semi-infinite targets. But the input parameters for the empirically based procedures may have little in common with either the analytical model or the numerical model. This paper builds on previous work by Riegel and Anderson (2014 to show how the Effective Flow Stress (EFS strength model, based on empirical data, can be used as the average flow stress in the analytical Walker–Anderson Penetration model (WAPEN (Anderson and Walker, 1991 and how the same value may be utilized as an effective von Mises yield strength in numerical hydrocode simulations to predict the depth of penetration for eroding projectiles at impact velocities in the mechanical response regime of the materials. The method has the benefit of allowing the three techniques (empirical, analytical, and numerical to work in tandem. The empirical method can be used for many shot line calculations, but more advanced analytical or numerical models can be employed when necessary to address specific geometries such as edge effects or layering that are not treated by the simpler methods. Developing complete constitutive relationships for a material can be costly. If the only concern is depth of penetration, such a level of detail may not be required. The effective flow stress can be determined from a small set of depth of penetration experiments in many cases, especially for long penetrators such as the L/D = 10 ones considered here, making it a very practical approach. In the process of performing this effort, the authors considered numerical simulations by other researchers based on the same set of experimental data that the authors used for their empirical and analytical assessment. The goals were to establish a

  6. Modeling of microstructure evolution in direct metal laser sintering: A phase field approach

    Nandy, Jyotirmoy; Sarangi, Hrushikesh; Sahoo, Seshadev

    2017-02-01

    Direct Metal Laser Sintering (DMLS) is a new technology in the field of additive manufacturing, which builds metal parts in a layer by layer fashion directly from the powder bed. The process occurs within a very short time period with rapid solidification rate. Slight variations in the process parameters may cause enormous change in the final build parts. The physical and mechanical properties of the final build parts are dependent on the solidification rate which directly affects the microstructure of the material. Thus, the evolving of microstructure plays a vital role in the process parameters optimization. Nowadays, the increase in computational power allows for direct simulations of microstructures during materials processing for specific manufacturing conditions. In this study, modeling of microstructure evolution of Al-Si-10Mg powder in DMLS process was carried out by using a phase field approach. A MATLAB code was developed to solve the set of phase field equations, where simulation parameters include temperature gradient, laser scan speed and laser power. The effects of temperature gradient on microstructure evolution were studied and found that with increase in temperature gradient, the dendritic tip grows at a faster rate.

  7. A review of modelling the interaction between natural organic matter and metal cations

    Falck, W.E.

    1989-01-01

    This report reviews techniques available to model the interaction between natural organic matter (mainly fulvic and humic acids) and protons and metal cations. A concise definition of natural organic matter is given and their properties are outlined. These materials are macromolecules which exhibit a polyelectrolyte character owing to numerous dissociable functional groups which are attached to their carbon backbone or from integral parts of the structure. The polyelectrolyte character is thought to be responsible for their conformation, hydrogen bonding or bridging by metal cations between subunits being important mechanisms. Environmental parameters like pH and ionic strength thus will have profound effects on the conformation of natural organic matter, the properties of which can change from being a flexible polymer to being a rigid gel. Binding mechanisms and binding strengh are discussed and an overview of relevant techniques of investigation is given. This work is part of the Commission's Mirage project - Phase 2, research area Geochemistry of actinides and fission products in natural aquifer systems

  8. Analytical model of the optical response of periodically structured metallic films.

    Benabbas, A; Halté, V; Bigot, J-Y

    2005-10-31

    In this paper we investigate the optical response of periodically structured metallic films constituted of sub-wavelength apertures. Our approach consists in studying the diffraction of transverse magnetic polarized electromagnetic waves by a one-dimensional grating. The method that we use is the Rigorous Coupled Waves Analysis allowing us to obtain an analytical model to calculate the diffraction efficiencies. The zero and first order terms allow determining the transmission, reflectivity and absorption of symmetric or asymmetric nanostructures surrounded either by identical or different dielectric media. For both type of nanostructures the spectral shape of the enhanced resonant transmission associated to surface plasmons displays a Fano profile. In the case of symmetric nanostructures, we study the conditions of formation of coupled surface plasmon-polaritons as well as their effect on the optical response of the modulated structure. For asymmetric nanostructures, we discuss the non-reciprocity of the reflectivity and we investigate the spectral dependency of the enhanced resonant transmission on the refractive index of the dielectric surrounding the metal film.

  9. Modelling of flexi-coil springs with rubber-metal pads in a locomotive running gear

    Michálek T.

    2015-06-01

    Full Text Available Nowadays, flexi-coil springs are commonly used in the secondary suspension stage of railway vehicles. Lateral stiffness of these springs is influenced by means of their design parameters (number of coils, height, mean diameter of coils, wire diameter etc. and it is often suitable to modify this stiffness in such way, that the suspension shows various lateral stiffness in different directions (i.e., longitudinally vs. laterally in the vehicle-related coordinate system. Therefore, these springs are often supplemented with some kind of rubber-metal pads. This paper deals with modelling of the flexi-coil springs supplemented with tilting rubber-metal tilting pads applied in running gear of an electric locomotive as well as with consequences of application of that solution of the secondary suspension from the point of view of the vehicle running performance. This analysis is performed by means of multi-body simulations and the description of lateral stiffness characteristics of the springs is based on results of experimental measurements of these characteristics performed in heavy laboratories of the Jan Perner Transport Faculty of the University of Pardubice.

  10. Carbon monoxide oxidation over three different states of copper: Development of a model metal oxide catalyst

    Jernigan, Glenn Geoffrey [California Univ., Berkeley, CA (United States). Dept. of Chemistry

    1994-10-01

    Carbon monoxide oxidation was performed over the three different oxidation states of copper -- metallic (Cu), copper (I) oxide (Cu2O), and copper (II) oxide (CuO) as a test case for developing a model metal oxide catalyst amenable to study by the methods of modern surface science and catalysis. Copper was deposited and oxidized on oxidized supports of aluminum, silicon, molybdenum, tantalum, stainless steel, and iron as well as on graphite. The catalytic activity was found to decrease with increasing oxidation state (Cu > Cu2O > CuO) and the activation energy increased with increasing oxidation state (Cu, 9 kcal/mol < Cu2O, 14 kcal/mol < CuO, 17 kcal/mol). Reaction mechanisms were determined for the different oxidation states. Lastly, NO reduction by CO was studied. A Cu and CuO catalyst were exposed to an equal mixture of CO and NO at 300--350 C to observe the production of N2 and CO2. At the end of each reaction, the catalyst was found to be Cu2O. There is a need to study the kinetics of this reaction over the different oxidation states of copper.

  11. Modeling of metal nanocluster growth on patterned substrates and surface pattern formation under ion bombardment

    Numazawa, Satoshi

    2012-11-01

    This work addresses the metal nanocluster growth process on prepatterned substrates, the development of atomistic simulation method with respect to an acceleration of the atomistic transition states, and the continuum model of the ion-beam inducing semiconductor surface pattern formation mechanism. Experimentally, highly ordered Ag nanocluster structures have been grown on pre-patterned amorphous SiO{sub 2} surfaces by oblique angle physical vapor deposition at room temperature. Despite the small undulation of the rippled surface, the stripe-like Ag nanoclusters are very pronounced, reproducible and well-separated. The first topic is the investigation of this growth process with a continuum theoretical approach to the surface gas condensation as well as an atomistic cluster growth model. The atomistic simulation model is a lattice-based kinetic Monte-Carlo (KMC) method using a combination of a simplified inter-atomic potential and experimental transition barriers taken from the literature. An effective transition event classification method is introduced which allows a boost factor of several thousand compared to a traditional KMC approach, thus allowing experimental time scales to be modeled. The simulation predicts a low sticking probability for the arriving atoms, millisecond order lifetimes for single Ag monomers and {approx}1 nm square surface migration ranges of Ag monomers. The simulations give excellent reproduction of the experimentally observed nanocluster growth patterns. The second topic specifies the acceleration scheme utilized in the metallic cluster growth model. Concerning the atomistic movements, a classical harmonic transition state theory is considered and applied in discrete lattice cells with hierarchical transition levels. The model results in an effective reduction of KMC simulation steps by utilizing a classification scheme of transition levels for thermally activated atomistic diffusion processes. Thermally activated atomistic movements

  12. Modeling of metal nanocluster growth on patterned substrates and surface pattern formation under ion bombardment

    Numazawa, Satoshi

    2012-11-01

    This work addresses the metal nanocluster growth process on prepatterned substrates, the development of atomistic simulation method with respect to an acceleration of the atomistic transition states, and the continuum model of the ion-beam inducing semiconductor surface pattern formation mechanism. Experimentally, highly ordered Ag nanocluster structures have been grown on pre-patterned amorphous SiO{sub 2} surfaces by oblique angle physical vapor deposition at room temperature. Despite the small undulation of the rippled surface, the stripe-like Ag nanoclusters are very pronounced, reproducible and well-separated. The first topic is the investigation of this growth process with a continuum theoretical approach to the surface gas condensation as well as an atomistic cluster growth model. The atomistic simulation model is a lattice-based kinetic Monte-Carlo (KMC) method using a combination of a simplified inter-atomic potential and experimental transition barriers taken from the literature. An effective transition event classification method is introduced which allows a boost factor of several thousand compared to a traditional KMC approach, thus allowing experimental time scales to be modeled. The simulation predicts a low sticking probability for the arriving atoms, millisecond order lifetimes for single Ag monomers and {approx}1 nm square surface migration ranges of Ag monomers. The simulations give excellent reproduction of the experimentally observed nanocluster growth patterns. The second topic specifies the acceleration scheme utilized in the metallic cluster growth model. Concerning the atomistic movements, a classical harmonic transition state theory is considered and applied in discrete lattice cells with hierarchical transition levels. The model results in an effective reduction of KMC simulation steps by utilizing a classification scheme of transition levels for thermally activated atomistic diffusion processes. Thermally activated atomistic movements

  13. Trace Metal Bioremediation: Assessment of Model Components from Laboratory and Field Studies to Identify Critical Variables

    Peter Jaffe; Herschel Rabitz

    2003-01-01

    The objective of this project was to gain an insight into the modeling support needed for the understanding, design, and operation of trace metal/radionuclide bioremediation. To achieve this objective, a workshop was convened to discuss the elements such a model should contain. A ''protomodel'' was developed, based on the recommendations of the workshop, and was used to perform sensitivity analysis as well as some preliminary simulations in support for bioremediation test experiments at UMTRA sites. To simulate the numerous biogeochemical processes that will occur during the bioremediation of uranium contaminated aquifers, a time-dependent one-dimensional reactive transport model has been developed. The model consists of a set of coupled, steady state mass balance equations, accounting for advection, diffusion, dispersion, and a kinetic formulation of the transformations affecting an organic substrate, electron acceptors, corresponding reduced species, and uranium. This set of equations is solved numerically, using a finite element scheme. The redox conditions of the domain are characterized by estimating the pE, based on the concentrations of the dominant terminal electron acceptor and its corresponding reduced specie. This pE and the concentrations of relevant species are passed to a modified version of MINTEQA2, which calculates the speciation and solubilities of the species of interest. Kinetics of abiotic reactions are described as being proportional to the difference between the actual and equilibrium concentration. A global uncertainty assessment, determined by Random Sampling High Dimensional Model Representation (RS-HDMR), was performed to attain a phenomenological understanding of the origins of output variability and to suggest input parameter refinements as well as to provide guidance for field experiments to improve the quality of the model predictions. Results indicated that for the usually high nitrate contents found ate many DOE sites, overall

  14. Preparation of YBa2Cu3O7-x superconducting solutions and films from alkoxide-based precursors using sol-gel method and investigation of their chemical reaction mechanisms

    Mutlu, Ibrahim Halil; Acun, Hediye; Celik, Erdal; Turkmen, Hasan

    2007-01-01

    In the development of coated superconductors sol-gel technique has been widely used as an effective processing method, especially in making long-length wires and tapes. However, one drawback associated with the deposition of YBa 2 Cu 3 O 7-x and Gd 2 O 3 buffer layer on Ni tape is the adhesion characteristic at interfaces YBCO-Gd 2 O 3 and Gd 2 O 3 -NiO and NiO-Ni substrate. In this paper, two strategies for adhesion enhancement of multilayered ceramic oxide coatings on Ni substrate were proposed: (1) formation of chemical bonds through surface condensation reactions, and development of ceramic networks through diffusion of alkoxide precursors. The current research has focused on the fabrication and adhesion of YBCO coatings on buffered Ni substrate using nine solutions prepared from Y, Ba and Cu alkoxides, solvent and chelating agent. Only two of YBCO solutions were successfully obtained while the rest of them were unsuccessful. Among these solutions we scrutinized chemical reaction mechanisms of a successful and an unsuccessful solution for comparison. How the chemical bonds and solubility were affected by the acids, base and solvents used in the solutions was demonstrated. It was shown that pH of the solution, homogeneity of the solution and gelation, steric affect of the chemicals in sol-gel solutions are significant issues to obtain high quality superconducting YBCO thin films. In addition, X-ray diffraction (XRD) was used to analyze phase structure of YBCO and compare results of chemical reactions obtained by a chemdraw programme. Scanning electron microscope (SEM) studies was carried out to examine microstructures of YBCO films produced from alkoxide precursors, solvent, chelating agent and modifying liquid chemical materials such as triethanolamine or ammonium hydroxide. It was found to be YBCO, Gd 2 O 3 , NiO and Ni phases in YBCO/Gd 2 O 3 /Ni sample from XRD analysis. That the solution prepared by using triethanolamine provided the best film quality and

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

    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.

  16. Modeling FBG sensors sensitivity from cryogenic temperatures to room temperature as a function of metal coating thickness

    Vendittozzi, Cristian; Felli, Ferdinando; Lupi, Carla

    2018-05-01

    Fiber optics with photo-imprinted Bragg grating have been studied in order to be used as temperature sensors in cryogenic applications. The main disadvantage presented by Fiber Bragg Grating (FBG) sensors is the significant drop in sensitivity as temperature decreases, mainly due to the critical lowering of the thermo-optic coefficient of the fiber and the very low thermal expansion coefficient (CTE) of fused silica at cryogenic temperatures. Thus, especially for the latter, it is important to enhance sensitivity to temperature by depositing a metal coating presenting higher CTE. In this work the thermal sensitivity of metal-coated FBG sensors has been evaluated by considering their elongation within temperature variations in the cryogenic range, as compared to bare fiber sensors. To this purpose, a theoretical model simulating elongation of metal-coated sensors has been developed. The model has been used to evaluate the behaviour of different metals which can be used as coating (Ni, Cu, Al, Zn, Pb and In). The optimal coating thickness has been calculated at different fixed temperature (from 5 K to 100 K) for each metal. It has been found that the metal coating effectiveness depends on thickness and operating temperature in accordance to our previous experimental work and theory suggest.

  17. Stochastic Threshold Microdose Model for Cell Killing by Insoluble Metallic Nanomaterial Particles

    Scott, Bobby R.

    2010-01-01

    This paper introduces a novel microdosimetric model for metallic nanomaterial-particles (MENAP)-induced cytotoxicity. The focus is on the engineered insoluble MENAP which represent a significant breakthrough in the design and development of new products for consumers, industry, and medicine. Increased production is rapidly occurring and may cause currently unrecognized health effects (e.g., nervous system dysfunction, heart disease, cancer); thus, dose-response models for MENAP-induced biological effects are needed to facilitate health risk assessment. The stochastic threshold microdose (STM) model presented introduces novel stochastic microdose metrics for use in constructing dose-response relationships for the frequency of specific cellular (e.g., cell killing, mutations, neoplastic transformation) or subcellular (e.g., mitochondria dysfunction) effects. A key metric is the exposure-time-dependent, specific burden (MENAP count) for a given critical target (e.g., mitochondria, nucleus). Exceeding a stochastic threshold specific burden triggers cell death. For critical targets in the cytoplasm, the autophagic mode of death is triggered. For the nuclear target, the apoptotic mode of death is triggered. Overall cell survival is evaluated for the indicated competing modes of death when both apply. The STM model can be applied to cytotoxicity data using Bayesian methods implemented via Markov chain Monte Carlo. PMID:21191483

  18. Modeling of optimization strategies in the incremental CNC sheet metal forming process

    Bambach, M.; Hirt, G.; Ames, J.

    2004-01-01

    Incremental CNC sheet forming (ISF) is a relatively new sheet metal forming process for small batch production and prototyping. In ISF, a blank is shaped by the CNC movements of a simple tool in combination with a simplified die. The standard forming strategies in ISF entail two major drawbacks: (i) the inherent forming kinematics set limits on the maximum wall angle that can be formed with ISF. (ii) since elastic parts of the imposed deformation can currently not be accounted for in CNC code generation, the standard strategies can lead to undesired deviations between the target and the sample geometry.Several enhancements have recently been put forward to overcome the above limitations, among them a multistage forming strategy to manufacture steep flanges, and a correction algorithm to improve the geometric accuracy. Both strategies have been successful in improving the forming of simple parts. However, the high experimental effort to empirically optimize the tool paths motivates the use of process modeling techniques.This paper deals with finite element modeling of the ISF process. In particular, the outcome of different multistage strategies is modeled and compared to collated experimental results regarding aspects such as sheet thickness and the onset of wrinkling. Moreover, the feasibility of modeling the geometry of a part is investigated as this is of major importance with respect to optimizing the geometric accuracy. Experimental validation is achieved by optical deformation measurement that gives the local displacements and strains of the sheet during forming as benchmark quantities for the simulation

  19. A stochastic model for the interaction of plasticity and creep in metals

    Steck, E.

    1987-01-01

    Describing the basic mechanisms for plastic deformations in crystalline materials by transition probabilities of a stochastic matrix over the state space of the internal barriers, results in a stochastic model which has the properties of a Markov-chain. It is possible to include in this model properties of the internal structure of the material and their changes during macroscopic deformation processes, such as hardening and recovery, or the influence of temperature on thermal activation. This description can be based on findings from metal physics and metallurgy, so that the stochastic model can be used as an intermediate model between the microscopic and the macroscopic description of the processes during plastic deformations. Inelastic deformations of crystalline materials (plasticity, creep, relaxation) are caused by slip processes in the crystal-lattice which are supported by movements of dislocations. The dislocation movements are opposed by internal barriers which have to be overcome by activation of the dislocations. This activation can be performed by stresses, which are in equilibrium with external forces, or by thermal energy. With the movements of dislocations and the connected slip processes, production of new dislocations occurs. The dislocations interact. This can result either in a reduction of their mobility or in annihilation. These processes are partially responsible for hardening or recovery. (orig./GL)

  20. Efficient modeling of metallic interconnects for thermo-mechanical simulation of SOFC stacks: homogenized behaviors and effect of contact

    Tadesse Molla, Tesfaye; Kwok, Kawai; Frandsen, Henrik Lund

    2016-01-01

    temperature, deformations involving the elastic, creep as well as effect of changes in the geometry due to contact should be accounted for. The constitutive law can be applied using 3D modeling, but for simple presentation of the theory, 2D plane strain formulation is used to model the corrugated metallic......Currently thermo-mechanical analysis of the entire solid oxide fuel cell (SOFC) stack at operational conditions is computationally challenging if the geometry of metallic interconnects is considered explicitly. This is particularly the case when creep deformations in the interconnect are considered...... model to calculate the homogenized mechanical response of corrugated metallic interconnects at high temperatures.Thereafter, a constitutive law for the homogenized structure (effective material law) is developed. In order to properly describe the mechanical behavior of the interconnect at high...