1,961 research outputs found

    First-principles study on the intermediate compounds of LiBH4_4

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    We report the results of the first-principles calculation on the intermediate compounds of LiBH4_4. The stability of LiB3_3H8_8 and Li2_2Bn_nHn(n=512)_n (n=5-12) has been examined with the ultrasoft pseudopotential method based on the density functional theory. Theoretical prediction has suggested that monoclinic Li2_2B12_{12}H12_{12} is the most stable among the candidate materials. We propose the following hydriding/dehydriding process of LiBH4_4 via this intermediate compound : LiBH41/12_4 \leftrightarrow {1/12}Li2_{2}B12_{12}H12+5/6_{12} + {5/6} LiH +13/12+ {13/12}H2_2 \leftrightarrow LiH ++ B +3/2+ {3/2} H2_2. The hydrogen content and enthalpy of the first reaction are estimated to be 10 mass% and 56 kJ/mol H2_2, respectively, and those of the second reaction are 4 mass% and 125 kJ/mol H2_2. They are in good agreement with experimental results of the thermal desorption spectra of LiBH4_4. Our calculation has predicted that the bending modes for the Γ\Gamma-phonon frequencies of monoclinic Li2_2B12_{12}H12_{12} are lower than that of LiBH4_4, while stretching modes are higher. These results are very useful for the experimental search and identification of possible intermediate compounds.Comment: 7 pages, 5 figures, submitted to PR

    Microstructural characterization of AISI 431 martensitic stainless steel laser-deposited coatings

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    High cooling rates during laser cladding of stainless steels may alter the microstructure and phase constitution of the claddings and consequently change their functional properties. In this research, solidification structures and solid state phase transformation products in single and multi layer AISI 431 martensitic stainless steel coatings deposited by laser cladding at different processing speeds are investigated by optical microscopy, Scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), orientation imaging microscopy (OIM), ternary phase diagram, Schaeffler and TTT diagrams. The results of this study show how partitionless solidification and higher solidification rates alter the microstructure and phase constitution of martensitic stainless steel laser deposited coatings. In addition, it is shown that while different cladding speeds have no effect on austenite–martensite orientation relationship in the coatings, increasing the cladding speed has resulted in a reduction of hardness in deposited coatings which is in contrast to the common idea about obtaining higher hardness values at higher cladding speeds.

    Localization properties of a one-dimensional tight-binding model with non-random long-range inter-site interactions

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    We perform both analytical and numerical studies of the one-dimensional tight-binding Hamiltonian with stochastic uncorrelated on-site energies and non-fluctuating long-range hopping integrals . It was argued recently [A. Rodriguez at al., J. Phys. A: Math. Gen. 33, L161 (2000)] that this model reveals a localization-delocalization transition with respect to the disorder magnitude provided . The transition occurs at one of the band edges (the upper one for and the lower one for). The states at the other band edge are always localized, which hints on the existence of a single mobility edge. We analyze the mobility edge and show that, although the number of delocalized states tends to infinity, they form a set of null measure in the thermodynamic limit, i.e. the mobility edge tends to the band edge. The critical magnitude of disorder for the band edge states is computed versus the interaction exponent by making use of the conjecture on the universality of the normalized participation number distribution at transition.Comment: 7 pages, 6 postscript figures, uses revtex

    Metal Enrichment of the Intergalactic Medium in Cosmological Simulations

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    Observations have established that the diffuse intergalactic medium (IGM) at z ~ 3 is enriched to ~0.1-1% solar metallicity and that the hot gas in large clusters of galaxies (ICM) is enriched to 1/3-1/2 solar metallicity at z=0. Metals in the IGM may have been removed from galaxies (in which they presumably form) during dynamical encounters between galaxies, by ram-pressure stripping, by supernova-driven winds, or as radiation-pressure driven dust efflux. This study develops a method of investigating the chemical enrichment of the IGM and of galaxies, using already completed cosmological simulations. To these simulations, we add dust and (gaseous) metals, distributing the dust and metals in the gas according to three simple parameterized prescriptions, one for each enrichment mechanism. These prescriptions are formulated to capture the basic ejection physics, and calibrated when possible with empirical data. Our results indicate that dynamical removal of metals from >~ 3*10^8 solar mass galaxies cannot account for the observed metallicity of low-column density Ly-alpha absorbers, and that dynamical removal from >~ 3*10^10 solar mass galaxies cannot account for the ICM metallicities. Dynamical removal also fails to produce a strong enough mass-metallicity relation in galaxies. In contrast, either wind or radiation-pressure ejection of metals from relatively large galaxies can plausibly account for all three sets of observations (though it is unclear whether metals can be distributed uniformly enough in the low-density regions without overly disturbing the IGM, and whether clusters can be enriched quite as much as observed). We investigate in detail how our results change with variations in our assumed parameters, and how results for the different ejection processes compare. (Abridged)Comment: Minor revision, 1 figure added addressing diffusion of metals after their ejection. Accepted by ApJ. 31 EmulateApj Pages with 13 embedded postscript figure

    Localized induction equation and pseudospherical surfaces

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    We describe a close connection between the localized induction equation hierarchy of integrable evolution equations on space curves, and surfaces of constant negative Gauss curvature.Comment: 21 pages, AMSTeX file. To appear in Journal of Physics A: Mathematical and Genera

    Pressure formulas for liquid metals and plasmas based on the density-functional theory

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    At first, pressure formulas for the electrons under the external potential produced by fixed nuclei are derived both in the surface integral and volume integral forms concerning an arbitrary volume chosen in the system; the surface integral form is described by a pressure tensor consisting of a sum of the kinetic and exchange-correlation parts in the density-functional theory, and the volume integral form represents the virial theorem with subtraction of the nuclear virial. Secondly on the basis of these formulas, the thermodynamical pressure of liquid metals and plasmas is represented in the forms of the surface integral and the volume integral including the nuclear contribution. From these results, we obtain a virial pressure formula for liquid metals, which is more accurate and simpler than the standard representation. From the view point of our formulation, some comments are made on pressure formulas derived previously and on a definition of pressure widely used.Comment: 18 pages, no figur

    Hole Dynamics in the Orthogonal-Dimer Spin System

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    The dynamics of a doped hole in the orthogonal-dimer spin system is investigated systematically in one, two and three dimensions. By combining the bond-operator method with the self-consistent Born approximation, we argue that a dispersive quasi-particle state in the dimer phase is well defined even for quasi-two-dimensional systems. On the other hand, a doped hole in the plaquette-singlet phase hardly itinerates, forming an almost localized mode. We further clarify that although the quasi-particle weight in the dimer phase is decreased in the presence of the interchain coupling, it is not suppressed but even enhanced upon the introduction of the interlayer coupling.Comment: 8 pages, 10 figure
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