Atomistic studies of <110] screw dislocation core structures and glide in γ-TiAl

The core structure of <110] superdislocations in L10 TiAl was investigated with a view to clarifying their dissociation abilities and the mechanisms by which they may become sessile by self-locking. A detailed knowledge of the fine structure of dislocations is essential in analysing the origin of the various deformation features. Atomistic simulation of the core structure and glide of the screw <110] superdislocation was carried out using a bond order potential for ?-TiAl. The core structure of the screw <110] superdislocation was examined, starting with initial unrelaxed configurations corresponding to various dislocation dissociations discussed in the literature. The superdislocation was found to possess in the screw orientation either planar (glissile) or non-planar (sessile) core structures. The response of the core configurations to externally applied shear stress was studied. Some implications were considered of the dissociated configurations and their response to externally applied stress on dislocation dynamics, including the issue of dislocation decomposition, the mechanism of locking and the orientation dependence of the dislocation substructure observed in single-phase ?-TiAl. An unexpectedly rich and complex set of candidate core structures, both planar and non-planar, was found, the cores of which may transform under applied stress with consequent violation of Schmid's law.

First dielectronic recombination measurements with H-like uranium

In this report we show first results on dielectronic recombination (DR) measurements with H-like uranium U91+. The experiments were conducted at the heavy ion storage ring ESR of GSI. The electron cooler of the ESR was used as a target for free electrons. Stochastic pre-cooling of the stored ion beam was employed in order to accomplish high-energy resolution at the necessary high electron-ion collision energies of more than 64 keV. For the DR of U91+ this novel technique enabled us to measure for the first time the KLL-DR process and even to resolve the individual j-j' fine structure components of the KLjLj' resonances. The experimental data are compared with fully relativistic Multi-Configuration Dirac-Fock (DR-MCDF) calculations. (c) 2006 Elsevier Ltd. All rights reserved.

Species distribution and coordination of uranyl chloro complexes in acetonitrile

The complex formation of the uranyl ion, UO22+, with chloride ions in acetonitrile has been investigated by factor analysis of UV-vis absorption and U L-3 edge EXAFS (extended X-ray absorption fine structure) spectra. As a function of increasing [Cl-]/[UO22+] ratio, the five monomeric species [UO2(H2O)(5)](2+), [UO2Cl(H2O)(2)(MeCN)(2)](+), [UO2Cl2(H2O)(MeCN)(2)], [UO2Cl3(MeCN)(2)](-), and [UO2Cl4](2-) have been observed. The distances determined in the first coordination sphere are: U-O-ax = 1.77 angstrom, U-O-H2O = 2.43 angstrom, U-N-MeCN = 2.53 angstrom, and U-Cl = 2.68 angstrom. A crystalline material has been obtained from the intermediate solution with the [Cl-]/[UO22+] ratio of similar to 2, where [UO2Cl2(H2O)(MeCN)(2)] is the dominating species. The crystal structure analysis of this material revealed a tetrameric complex, [(UO2)(4)(mu(2)-Cl)(4)(mu(3)-O)(2)(H2O)(2)(CH3CN)(4)]center dot(CH3CN). The crystal data are: monoclinic, space group P2(1)/n, a 10.6388(5) angstrom, b = 14.8441(5) angstrom, c = 10.8521(5) angstrom, beta = 109.164(5)degrees, and Z = 2. The U(VI) coordination of the solution species [UO2Cl2(H2O)(MeCN)(2)] changes during the crystallization by replacing one MeCN molecule with a bridging mu(3)-O atom in the tetramer.

Raman satellites in optical scattering from a laser-ablated Mg plume

Raman satellites have been observed in the scattering of a Nd:YAG laser (532 nm) from a laser-ablated Mg plasma plume. We identify them as originating from transitions between the fine-structure components of the metastable 3s3p P-3(0,1,2) level of Mg. We have calculated the cross sections for Raman and Rayleigh scattering from the metastable state. Comparison of the expected ratio of the satellites to the Rayleigh peak indicates the changing population fraction of the metastable states in the plume.

Speciation of Rare-Earth Metal Complexes in Ionic Liquids: A Multiple-Technique Approach

The dissolution process of metal complexes in ionic liquids was investigated by a multiple-technique approach to reveal the solvate species of the metal in solution. The task-specific ionic liquid betainium bis(trifluoromethylsulfonyl)imide ([Hbet][Tf2N]) is able to dissolve stoichiometric amounts of the oxides of the rare-earth elements. The crystal structures of the compounds [Eu-2(bet)(8)(H2O)(4)][Tf2N](6), [Eu-2(bet)(8)(H2O)(2)][Tf2N](6)center dot 2H(2)O, and [Y-2(bet)(6)(H2O)(4)][Tf2N](6) were found to consist of dimers. These rare-earth complexes are well soluble in the ionic liquids [Hbet][Tf2N] and [C(4)mim]- [Tf2N] (C(4)mim = 1-butyl-3-methylimidazolium). The speciation of the metal complexes after dissolution in these ionic liquids was investigated by luminescence spectroscopy, H-1, C-13, and Y-89 NMR spectroscopy, and by the synchrotron techniques EXAFS (extended X-ray absorption fine structure) and HEXS (high-energy X-ray scattering). The combination of these complementary analytical techniques reveals that the cationic dimers decompose into monomers after dissolution of the complexes in the ionic liquids. Deeper insight into the solution processes of metal compounds is desirable for applications of ionic liquids in the field of electrochemistry, catalysis, and materials chemistry.

Speciation of uranyl complexes in ionic liquids by optical spectroscopy

Uranyl complexes dissolved in room-temperature ionic liquids have diagnostic absorption and emission spectra which reflect the molecular symmetry and geometry. In particular, the characteristic vibrational fine structure of the absorption spectra allows identification of the molecular symmetry of a uranyl complex. The concept of speciation of. uranyl complexes is illustrated for the hydrated uranyl ion, the tetrachloro complex [UO2Cl4](2-), the trinitrato complex [UO2(NO3)(3)](-), the triacetato complex [UO2(CH3COO)(3)](-) and the crown ether complex [UO2(18-crown-6)](2+) in imidazolium and pyrrolidinium bis(trifluoromethylsulfonyl)imide ionic liquids. The competition between 18- crown-6 and small inorganic ligands for coordination to the uranyl ion was investigated. The crystal structures of the hydrolysis product [(UO2)(2)(mu(2)-OH)(2)(H2O)(6)] [UO2Br4](18-crown-6)(4) and imidazolium salt [C(6)mim](2)[UO2Br4] are described.

Ionic liquids as solvents for near-infrared emitting lanthanide complexes

It is shown that ionic liquids are promising solvents for near-infrared emitting lanthanide complexes, because ionic liquids are polar non-coordinating solvents that can solubilize lanthanide complexes. Neodymium(III) tosylate, bromide, triflate and sulfonylimide complexes were dissolved in 1-alkyl-3-methylimidazolium ionic liquids that contain the same anion as the neodymium(III) complexes. Near-infrared luminescence spectra of these neodymium(III) salts were measured by direct excitation of the neodymium(III) ion. The absorption spectra show detailed crystal-field fine structure and Judd-Ofelt parameters have been determined. Intense near-infrared luminescence was observed upon ligand excitation for neodymium(III) complexes with 1,10-phenanthroline or beta-diketonate ligands. (C) 2004 Elsevier B.V. All rights reserved.

Speciation of Chlorometallate Ionic Liquids Based on Gallium(III) and Indium(III)

A range of ionic liquids was prepared by mixing 1-alkyl-3-methylimidazolium chloride with gallium(III) chloride or indium(III) chloride in various ratios, producing both acidic and basic compositions. Their speciation was investigated using Ga-71 NMR or In-115 NMR spectroscopy, as well as extended X-ray absorption fine structure. Polynuclear Lewis acidic anions, [MxCl3x+1](-), were found in chlorogallate(III) ionic liquids, but not in chloroindate(III) systems.

Aggressive responses to broadband trills are related to subsequent pairing success in nightingales

In sexually selected signals, distinct components often have specific signal value in mate choice or male-male competition. In songbirds, structural song traits such as trills, that is, a series of repetitive notes, can be important in female choice. However, little is known about their signal value in male-male interactions. Here, we investigated the hypothesis that males assess the competitive abilities of rivals based on the use and performance of rapid broadband trills produced within songs. Using a 2-speaker playback experiment, we exposed territorial male nightingales, Luscinia megarhynchos, that differed in their subsequent pairing success, to a simulated vocal interaction between 2 unfamiliar rivals. The singing of the 2 simulated rivals differed in the number of songs containing rapid broadband trills. Subjects responded significantly more strongly to the loudspeaker that broadcast songs containing such trills than to the loudspeaker that broadcast exclusively songs without such trills. Moreover, responses also depended on the fine structure of trills. Males that became paired later in the season significantly increased their response intensity with increasing trill performance, whereas males that remained unpaired responded in the opposite way and decreased their response intensity with increasing trill performance. These results indicate that rapid broadband trills are a signal of aggression and that the nature of the response in vocal interactions reflects aspects of the challenged male's fitness. © The Author 2008. Published by Oxford University Press on behalf of the International Society for Behavioral Ecology. All rights reserved.


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Uranyl Complexes of Carboxyl-Functionalized Ionic Liquids

Uranium(VI) oxide has been dissolved in three different ionic liquids functionalized with a carboxyl group: betainium bis[trifluoromethyl)sulfonyl]imide, 1-(carboxymethyl)-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide, and N-(carboxymethyl)-N-methylpyrrolidinium bis[(trifluoromethyl)sulfonyl]imide. The dissolution process results in the formation of uranyl complexes with zwitterionic carboxylate ligands and bis[trifluoromethyl)sulfonyl]imide (bistriflimide) counterions. An X-ray diffraction study on single crystals of the uranyl complexes revealed that the crystal structure strongly depends on the cationic core appended to the carboxylate groups. The betainium ionic liquid gives a dimeric uranyl complex, the imidazolium ionic liquid a monomeric complex, and the pyrrolidinium ionic liquid a one-dimensional polymeric uranyl complex, Extended X-ray absorption fine structure measurements have been performed on the betainium uranyl complex. The absorption and luminescence spectra of the uranyl betainium complex have been studied in the solid state and dissolved in water, in acetonitrile, and in the ionic liquid betainium bistriflimide. The carboxylate groups remain coordinated to uranyl in acetonitrile and in betainium bistriflimide but not in water.

Effective collision strengths for transitions of Ni XVII

Electron impact excitation collision strengths are required for the analysis and interpretation of stellar observations. This calculation aims to provide fine structure effective collision strengths for the Ni XVII ion using a method which includes contributions from resonances. A DARC calculation has been performed, involving 37 J pi states. The effective collision strengths are calculated by averaging the electron collision strengths over a Maxwellian distribution of electron velocities. The non-zero effective collision strengths for transitions between the fine structure levels are given for electron temperatures (T(e)) in the range log(10) T(e)(K) = 4.5 - 8.5. Data for several transitions from the ground state are discussed in this paper.

Electron-impact excitation of Cr II A theoretical calculation of collision and effective collision strengths for forbidden transitions

Context. Absorption or emission lines of Cr II are observed in a wide variety of astrophysical spectra and accurate atomic data are urgently needed to interpret these lines. Many of these data are impossible to measure experimentally and a full theoretical treatment is the only means by which these data can be obtained.

Aims. In this paper, we present collision strengths and effective collision strengths for electron-impact excitation of Cr II for forbidden transitions among the lowest-lying 74 fine-structure levels. Effective collision strengths have been computed for 18 individual electron temperatures of astrophysical importance, ranging from 2000-100 000 K.

Methods. The parallel suite of R-matrix packages, RMATRX II, which has recently been extended to allow for the inclusion of relativistic effects, has been used in the present work to compute the collision strengths and effective collision strengths for electron-impact excitation of Cr II. We concentrate in this publication on low-lying forbidden lines among the lowest 74 jj fine-structure levels with configurations 3d(5) and 3d(4)4s, although atomic data has been evaluated for all 39 060 transitions among the 280 jj levels of configurations 3d(5), 3d(4)4s and 3d(4)4p. This work constitutes the largest evaluation ever performed for this ion involving 1932 coupled channels.

Results. Collision and effective collision strengths are presented for all transitions among the lowest 74 J pi states of Cr II and comparisons made with the work of Bautista et al. (2009). While the effective collision strengths agree well for some transitions, significant discrepancies exist for others. We believe that the present atomic data represents the most accurate, most sophisticated and most complete data set for electron-impact excitation of Cr II and we would recommend them to astrophysicists and plasma physicists in their application work. We would expect that the effective collision strengths presented for the important low-lying forbidden lines are accurate to within 15%.

Effective collision strengths for electron-impact excitation of S X

Effective collision strengths computed by the R-matrix method are presented for the electron-impact excitation of nitrogen-like S X. The total wave function used in the expansion includes the lowest 11 eigenstates of S X which arise from the 2s(2)2p(3), 2s2p(4), 2p(5) and 2s(2)2p(2)3s configurations. These 11 LS target states correspond to 22 fine-structure levels, giving 231 possible transitions. All the effective collision strengths for these transitions are tabulated in the range log T(K) = 4.6 to log T(K) = 6.7. The energy level values and oscillator strengths for allowed transitions are also tabulated. The effective collision strengths were calculated by averaging the electron collision strengths over a Maxwellian distribution of velocities. The present effective collision strengths are the only results currently available for these fine-structure transition rates. (C) 2000 Academic Press.

Speciation of chloroindate(III) ionic liquids

A range of chloroindate(III) ionic liquid systems was prepared by mixing of 1-alkyl-3-methylimidazolium chloride with indium(III) chloride in various ratios, expressed as the mol fraction of indium(III) chloride, chi(InCl3). For chi(InCl3) 0.50, the products were biphasic (suspensions of a solid in an ionic liquid). Speciation of these chloroindate(III) systems was carried out using a wide range of techniques: differential scanning calorimetry (DSC), polarised optical microscopy (POM), liquid-state and solid-state In-115 NMR spectroscopy, X-ray photoelectron spectroscopy (XPS) and extended X-ray absorption fine structure (EXAFS). Ionic liquids prepared using an excess of the organic chloride (chi(InCl3) 0.5) contained indium(III) chloride powder suspended in a neutral tetrachloroindate ionic liquid.

Spitzer measurements of atomic and molecular abundances in the Type IIPSN 2005af

We present results based on mid-infrared (3.6-30 mm) observations with the Spitzer Space Telescope of the nearby Type IIP supernova 2005af. We report the first ever detection of the SiO molecule in a Type IIP supernova. Together with the detection of the CO fundamental, this is an exciting finding as it may signal the onset of dust condensation in the ejecta. From a wealth of fine-structure lines we provide abundance estimates for stable Ni, Ar, and Ne that, via spectral synthesis, may be used to constrain nucleosynthesis models.