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  • 1
    Electronic Resource
    Electronic Resource
    The Niobium Chemistry in Molten LiCl+KCl Eutectic (1991)
    s.l. ; Stafa-Zurich, Switzerland
    Materials science forum Vol. 73-75 (Jan. 1991), p. 505-512 
    Details
    ISSN: 1662-9752
    Source: Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://www.tib-hannover.de/fulltexts/2011/0528/02/21/transtech_doi~10.4028%252Fwww.scientific.net%252FMSF.73-75.505.pdf
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  • 2
    Electronic Resource
    Electronic Resource
    Temperature Dependence of the Vapor Pressures and Electrochemical Windows of the NH〈sub〉4〈/sub〉HF〈sub〉2〈/sub〉-HF Mixtures (1991)
    s.l. ; Stafa-Zurich, Switzerland
    Materials science forum Vol. 73-75 (Jan. 1991), p. 669-676 
    Details
    ISSN: 1662-9752
    Source: Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://www.tib-hannover.de/fulltexts/2011/0528/02/21/transtech_doi~10.4028%252Fwww.scientific.net%252FMSF.73-75.669.pdf
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  • 3
    Electronic Resource
    Electronic Resource
    High Temperature Oxidation of Fe-9Cr-1Mo Steel in Liquid Metal (2008)
    s.l. ; Stafa-Zurich, Switzerland
    Materials science forum Vol. 595-598 (Sept. 2008), p. 519-528 
    Details
    ISSN: 1662-9752
    Source: Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The oxidation mechanism of the T91 martensitic steel in oxygen-saturated Pb-Bi eutecticat 470°C has been investigated to develop a long term predictive model of the steel oxidationkinetic. This work is performed in the frame of life duration studies carried out for the MEGAPIEspallation module demonstrator dedicated to the feasibility demonstration of an hybrid reactor.Our scientific approach has been based on an experimental characterization of the oxide scales andof the T91 steel oxidation kinetics. From these experimental results, an oxidation mechanism hasbeen elaborated and then simulated.The oxide scale formed at the T91 surface has a duplex structure, constituted of an externalmagnetite scale and an internal Fe-Cr spinel scale. A scale growth mechanism has been proposed:the magnetite scale growth seems to be limited by the iron lattice diffusion inside the duplex oxidescale. At the same time, a self-regulation mechanism seems to govern the Fe-Cr spinel scale growth.This mechanism consists of a non-limiting oxygen diffusion step, which is carried out, across theoxide scale, inside liquid lead nano-channels and a limiting iron oxide lattice diffusion step.Considering the proposed oxidation mechanism, a simulation of the growth of the two oxides scaleshas been carried out and compared to the experimental oxidation kinetics. The excellent agreementbetween the experimental results and the simulations supports to accept the proposed mechanism,leading to prediction of kinetics for long oxidation durations
    Type of Medium: Electronic Resource
    URL: http://www.tib-hannover.de/fulltexts/2011/0528/02/19/transtech_doi~10.4028%252Fwww.scientific.net%252FMSF.595-598.519.pdf
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  • 4
    Electronic Resource
    Electronic Resource
    High Temperature Corrosion of Steels in Liquid Pb-Bi Alloy (2004)
    s.l. ; Stafa-Zurich, Switzerland
    Materials science forum Vol. 461-464 (Aug. 2004), p. 1091-1098 
    Details
    ISSN: 1662-9752
    Source: Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://www.tib-hannover.de/fulltexts/2011/0528/02/08/transtech_doi~10.4028%252Fwww.scientific.net%252FMSF.461-464.1091.pdf
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  • 5
    Electronic Resource
    Electronic Resource
    Topological approach in the structural and bonding characterization of lanthanide trihalide molecules (2000)
    Springer
    Theoretical chemistry accounts 104 (2000), S. 109-115 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Lanthanide trihalide molecules – Topological bonding analysis – Electron localization function – Density functional theory
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. We present a systematic study of the structural and bonding properties of selected lanthanide trihalide molecules, LnX 3 (Ln = La, Gd or Lu, X = F or Cl). A topological analysis of the electron localization function has been carried out, revealing typical ionic bonding properties. The increasing ionic character of the Ln–X bonds through the rare-earth series has been clearly emphasized. Moreover, we have pointed out a strong distortion of the outer core shell of the metal. This singularity induces a typical tetrahedral arrangement of the lanthanide outer core basins, thus favoring a pyramidal equilibrium geometry. On the other hand, this structural effect is counterbalanced by increasing ligand repulsions through the series due to the well-known lanthanide contraction; therefore, these repulsions favor a planar arrangement of the molecular system with the appearance of a new core basin in the outer core shell of the metal.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140000112
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  • 6
    Electronic Resource
    Electronic Resource
    Geometrical and spectroscopical characterizations of some complex entities of aluminum(III) with fluoride ions by LDF-based calculations (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 927-934 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The structure of cryolite is investigated with a theoretical approach based on LDF calculations. In fact, experimental techniques for structural studies are difficult to perform in cryolite melts because of hard experimental conditions (high temperature, corrosiveness, etc.). Use of the DMol software allows us to determine the stabilities and the vibrational frequencies of AlF63-, AlF52-, and AlF4- isolated complexes. The results obtained compared with published experimental works confirm that AlF52- should be considered in the dissociation scheme of cryolite as previously evidenced by other authors. © 1994 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520418
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  • 7
    Electronic Resource
    Electronic Resource
    Equilibria Between Gas and Liquid Phases for Concentrated Aqueous Solutions of Nitric Acid (1999)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 1999 (1999), S. 277-285 
    Details
    ISSN: 1434-1948
    Keywords: Nitric acid ; Nitrogen oxides ; Electrochemistry ; Thermodynamics ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Calculated diagrams, representing chemical and electrochemical properties of concentrated aqueous nitric acid mixtures, have been drawn for temperatures of 25 °C and 100 °C using vapor pressures and thermochemical data of related gaseous species. Electrochemical measurements have permitted the establishment of an experimental potential scale (referenced to the saturated mercurous sulfate electrode at 25 °C) incorporated in the diagram at 100 °C. These measurements also allowed the determination of the Gibbs free energy of formation of dissolved nitrous acid for various nitric acid solutions at 100 °C, leading to a value of ΔGf(HNO2) = -36.31 kJ mol-1, for the whole nitric acid concentration range.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    Cathodic Reactions Involved in Corrosion Processes Occurring in Concentrated Nitric Acid at 100 °C (2000)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 2000 (2000), S. 665-674 
    Details
    ISSN: 1434-1948
    Keywords: Autocatalysis ; Cyclic voltammetry ; Nitric acid ; Nitrogen oxides ; Reduction mechanism ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In order to explain and analyze the corrosion process of AISI 304 L stainless steel in the presence of nitric acid condensates, the reduction mechanism of nitric acid was studied on a platinum electrode in various nitric acid solutions (4 mol·L-1, 8 mol·L-1 and 12 mol·L-1) at 100 °C. Classical electrochemical techniques were used: cyclic voltammetry, chronoamperometry on a stationary electrode as well as on a rotating disk electrode. A reduction mechanism is proposed; this mechanism is autocatalytic and involves a charge-transfer step and a heterogeneous chemical reaction which regenerates the electroactive species at the electrode surface. The electroactive species is assumed to be nitrous acid which is a soluble species. The other compounds involved in the reduction mechanism are NO and NO2, which are supposed to be adsorbed. The nitric acid concentration influences the major product of the reduction process: NO for concentrations lower than 8 mol·L-1 and NO2 for higher concentrations.
    Additional Material: 19 Ill.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    Computational and analytical chemistry: Methodology to study chemical reactions between sodium, calcium, and aluminum fluorides in molten cryolite (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 61 (1997), S. 507-514 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Reaction constants and composition profiles in molten cryolite have been theoretically investigated. Hartree-Fock and density functional calculations were applied to determine the exact nature (structure and energetic) of complexes existing in molten cryolite. The aim of this work was thus the understanding of chemical processes occurring in the electrowinning of aluminum and was a demonstration of how computational chemistry (based on density functional theory) can help us to determine structures and reaction energies in particularly complex medium such as cryolite. An analytical study, based on mass balance and equilibrium constants has been undertaken. This was performed on molecular liquid entities taking into account the four-, five- and sixfold coordinated aluminum complexes of the AlF3-3NaF melt system. Moreover, the effect of calcium has been studied by substituting two sodium atoms with one calcium atom, thus leading to the CaNaA1F6 system. Two conformers (instead of three for Na) were obtained for this system. They can be described as representing the four- and fivefold coordinated aluminum complexes in molten cryolite. The structurizing effect of calcium was clearly illustrated by the resulting optimized structures, showing that calcium stabilizes the IV and V coordinations of aluminum. By computing reaction constants, we have obtained composition profiles that are presented with those based on experimental data. Comparisons point out that computational chemistry techniques match with experimental results, especially in the case of pure cryolitic melts. For the presence of the fivefold coordinated aluminum complex in cryolite, and the predominance of the fourfold coordinated complex with calcium, it is clear that these computational techniques show us correct trends in predicting the main species in molten media. © 1997 John Wiley & Sons, Inc.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
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