Diffusion in Solids and Liquids V

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Authors: S. Chauffaille, Olivier Devos, Julien Jumel, Martin E.R. Shanahan
Abstract: Preliminary results on a technique of Electrochemical-Impedance Spectroscopy (EIS) applied to the characterization of diffusion and absorption properties of water in an epoxy resin are reported. Thin films of polymer adhering to aluminum constitute simulated adhesive bonds. Immersion in water and assessment via electro-chemical impedance measurements allowed estimation of diffusion rates and water uptake. In parallel, classic gravimetric experiments were undertaken on thin, free films of the same polymer. Results of the two techniques are acceptably comparable, and thus EIS could be developed as a new tool for in situ assessment of adhesives.
Authors: Hervé Bulou, Christine Goyhenex, Carlo Massobrio
Abstract: This paper highlights the role played by diffusion processes to achieve a better characterization of structure and dynamics in atomic-scale studies of materials. Two classes of examples are presented. In the first, we take advantage of diffusion coefficients to assess the performances of different exchange-correlation functionals employed within the framework of density functional theory. By calculating the diffusion coefficients one is able to make a choice on the functional best suited to describe a prototypical disordered system, liquid GeSe2. In the second class of examples, we rely on classical molecular dynamics to describe diffusion mechanism on nanostructured substrates. The migration of a Co adatom on a stepped Pt(111) surface is analyzed in detail and correlated to the value of the different diffusion barriers. The diffusion behavior of Au adatoms on the reconstructed Au(111) substrate is described in terms of diffusion isotropy and anisotropy, by comparison with the case of Co/Au(111). Taken altogether, these studies exemplify the close link between diffusion properties, a realistic description of materials and the current level of performances of atomic-scale simulations methods.
Authors: Sabrina Nouri, Mouhamed Benzeghiba, Ahmed Benzaoui
Abstract: Numerical computation is achieved in an axisymmetric configuration to analyze the magnetic field effect on thermosolutal convection during vertical solidification of a binary alloy. The bath is exposed to a uniform temperature profile in unsteady state. During the growth three regions appear: liquid, mushy and solid zones. The mushy zone is assimilated to porous medium. A mathematical model of heat, momentum and solute transfer has been developed in primitive variables (pressure-velocity). A single domain approach (enthalpy method) is used to build the equations system. In this context, a computer code has been developed and validated with previous studies. The results in term of stream function and solute concentration show the strong effect of the magnetic field on the fluid flow and on the solutal stratification. The effects of magnetic field and melt convection intensity were demonstrated. The main results show that the quality of highly doped binary alloy crystals can be improved when the growth process occurs at low pulling rates and under a magnetic field.
Authors: Massimo Celino, Amelia Montone, Fabrizio Cleri, Annalisa Aurora, Daniele Mirabile Gattia, Simone Giusepponi, Marco Vittori Antisari
Abstract: Magnesium is one of the most promising materials for hydrogen storage due to its high capacity and low cost. Unfortunately, practical applications are for the moment limited by the slow kinetics and the high operating temperature. Nanostructuring magnesium hydride MgH2, generally by ball milling, introduces plastic deformations and catalysts that highly enhances the H2 absorption and desorption. However a fundamental understanding of the role played by catalysts and interfaces in MgH2 is still lacking. Microscopic characterization of MgH2-Mg system with and without heavy metal catalysts, is achieved by combining accurate SEM observations of samples after partial desorption process and atomic level ab-initio molecular dynamics simulations of MgH2-Mg interfaces. The experimental method is based on low voltage SEM observations of cross sectional powder samples, prepared by a new specific metallographic process. Identification of nucleation sites of the sorption reaction and their correlation with the presence of catalyst particles is achieved by suitable experimental conditions. Moreover ab-initio molecular dynamics clarifies the interplay of interfaces and the deformations induced during desorption by the presence of catalysts that are able to lower binding energies and free hydrogen atoms toward interfaces. Both approaches confirm and characterize the nucleation step in the catalysts driven phase transformation.
Authors: Mourad Keddam
Abstract: A simulation of the growth kinetics of iron boride forming on AISI 1018 carbon steel was done on the basis of a kinetic model. This model including the effect of the incubation time during the formation of iron boride, was applied in order to evaluate the kinetic constant at the ( ) interface, the layer thickness and the mass gain depending on the paste-boriding parameters such as time, temperature and boron potential reflected by the corresponding value of the surface boron content. The simulation results were found to be in a good agreement with the experimental data derived from the literature.
Authors: S. Korichi, A. Bensmaili, Mourad Keddam
Abstract: The effect of compaction of bentonite on the diffusion behavior of uranium was studied for the safety assessment of radioactive waste (storage and disposal practices). Since the permeability of the compacted clay is very low, the main mechanism for radionuclide transport is governed by the diffusion phenomenon. The diffusion process of uranium in compacted clay as a porous medium has been modeled by Fick's second law taking into account the effect of sorption and considering the non-steady state. The diffusion coefficients and profiles concentration values were calculated by a computational method using a numerical program based on the Newton-Raphson algorithm. In this simulation, the experimental values were used to determine the uranium concentration profiles versus depth of the clay pellet. It was concluded that the dry density of the compacted clay and the aqueous solution properties (pH and ionic strength of background electrolyte) played an important role in the uranium transport through compacted clays.
Authors: Deepak P. Adhikary, Hua Guo
Abstract: Simulation of mining induced rock deformation, rock fracture enhanced permeability and fluid and gas diffusion and flow process is a complex task. A new three dimensional coupled mechanical two-phase double porosity desorption and diffusion finite element code called COSFLOW has been recently developed by CSIRO Exploration and Mining to service the mining industry’s need. A unique feature of COSFLOW is the incorporation of Cosserat continuum theory in its formulation. In the Cosserat model, inter-layer interfaces (joints, bedding planes) are considered to be smeared across the mass, i.e. the effects of interfaces are incorporated implicitly in the choice of stress-strain model formulation. An important feature of the Cosserat model is that it incorporates bending rigidity of individual layers in its formulation and this makes it different from other conventional implicit models. The Cosserat continuum formulation has a major advantage over conventional continuum models in that it can efficiently simulate rock breakage and slip as well as separation along the bedding planes. Any opening/closure along a bedding plane may introduce a strong anisotropy in fluid flow properties of the porous medium. This, in turn, will impact on the fluid/gas flow behaviour of the porous medium. This paper will briefly describe the Cosserat continuum theory, the treatment of permeability changes with rock deformation and the coupling of the two-phase dual porosity fluid diffusion- flow model and present a number of examples highlighting the capability of the developed code in simulating the mining induced rock deformation, permeability changes and fluid diffusion and flow will be presented.
Authors: M. Ortíz-Domínguez, Ivan Campos-Silva, José Martínez-Trinidad, Milton Elías-Espinosa, E. Hernández-Sánchez, D. Bravo-Bárcenas
Abstract: The present work estimated the growth kinetics of Fe2B layers formed at the surface of AISI 4140 steels. The thermochemical treatment was applied in order to produce the Fe2B phase, considering temperatures of 1123, 1173, 1223 and 1273 K with five exposure times (2, 4, 5, 6, and 8 h), using a 4 mm thick layer of boron carbide paste over the material surface. The growth of boride layers was described by the mass balance equation between phases in thermodynamic equilibrium, assuming that the growth of boride layers obeys the parabolic growth equation and the boron concentration at the interfaces remains constant. Also, the boron diffusion coefficient at the Fe2B ( ) was established as a function of boriding temperature. Likewise, the parabolic growth constant (k), the instantaneous velocity (v) of the Fe2B/substrate interface and the weight-gain of borided steels were established as a function of the parameters and , which are related to the boride incubation time ( ) and boron surface concentration ( ), respectively.
Authors: Maribel de la Garza, Patricia del C. Zambrano, Martha Patrizia Guerrero-Mata, Tamás Réti, Mihály Réger, Imre Felde, Rafael Colás
Abstract: A study was carried out on Zr-Cr bearing copper electrodes used for resistance spot welding of galvannealed steel strips. One electrode exhibited a series of well-defined layers in which Zn diffused to form β- and γ-brasses; an external layer containing iron was detected in this electrode. Another electrode that exhibited a high degree of damage did not exhibited continuous Zn-diffusion layers in all places, moreover, the Fe-containing layer was either removed, or had it grown to a high extent in some places; the occurrence of Cu-rich particles embedded within the Fe containing layer was observed. Multiple cracks were observed within the γ brass layer in both electrodes. The difference in the observed behaviour of the electrodes can be attributed to a difference in the characteristics of the galvannealed coating of the strips, as the first electrode was used to weld strips in which the layer corresponding to the  phase was well developed, whereas the second electrode was used to weld strips with only an incipient layer. It can be concluded that growth of the  phase changes the thermophysical properties of the zinc coating, affecting the temperature profile during spot welding.
Authors: Hamid Khachab, Yamani Abdelkafi, Abderrahmane Belghachi
Abstract: Several methods have been introduced to study and simulate homoepitaxial growth of III-V materials. GaAs (001) surface has widely been used in the last three decades due both to its importance as substrate and for characterization of epitaxial growth. In this paper, we firstly study the initial stage of homoepitaxial growth on a GaAs (001) β2(2x4) reconstructed surface using As2 . The simulation was carried out with Kinetic Monte Carlo simulations including the zinc blend structure β2 (2x4) reconstruction of GaAs surface. Then we discus results of the homoepitaxy GaAs on GaAs particularly morphological evolution of the two dimensional islands and observations were made in real-time at the growth temperature using reflection high energy electron diffraction (RHEED) and roughness morphology.

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