172 research outputs found

    Structure Factor and Electronic Structure of Compressed Liquid Rubidium

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    We have applied the quantal hypernetted-chain equations in combination with the Rosenfeld bridge-functional to calculate the atomic and the electronic structure of compressed liquid-rubidium under high pressure (0.2, 2.5, 3.9, and 6.1 GPa); the calculated structure factors are in good agreement with experimental results measured by Tsuji et al. along the melting curve. We found that the Rb-pseudoatom remains under these high pressures almost unchanged with respect to the pseudoatom at room pressure; thus, the effective ion-ion interaction is practically the same for all pressure-values. We observe that all structure factors calculated for this pressure-variation coincide almost into a single curve if wavenumbers are scaled in units of the Wigner-Seitz radius aa although no corresponding scaling feature is observed in the effective ion-ion interaction.This scaling property of the structure factors signifies that the compression in liquid-rubidium is uniform with increasing pressure; in absolute Q-values this means that the first peak-position (Q1Q_1) of the structure factor increases proportionally to V1/3V^{-1/3} (VV being the specific volume per ion), as was experimentally observed by Tsuji et al.Comment: 18 pages, 11 figure

    Structural and dynamical properties of liquid Si. An orbital-free molecular dynamics study

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    Several static and dynamic properties of liquid silicon near melting have been determined from an orbital free {\em ab-initio} molecular dynamics simulation. The calculated static structure is in good agreement with the available X-ray and neutron diffraction data. The dynamical structure shows collective density excitations with an associated dispersion relation which closely follows recent experimental data. It is found that liquid silicon can not sustain the propagation of shear waves which can be related to the power spectrum of the velocity autocorrelation function. Accurate estimates have also been obtained for several transport coefficients. The overall picture is that the dynamic properties have many characteristics of the simple liquid metals although some conspicuous differences have been found.Comment: 12 pages, 11 figure

    Pressure induced structural and dynamical changes in liquid Si. An ab-initio study

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    The static and dynamic properties of liquid Si at high-pressure have been studied using the orbital free ab-initio molecular dynamics method. Four thermodynamic states at pressures 4, 8, 14 and 23 GPa are considered. The calculated static structure shows qualitative agreement with the available experimental data. We analize the remarkable structural changes occurring between 8 and 14 GPa along with its effect on several dynamic properties.Comment: 10 pages, 11 figures. Accepted for publication in Journal of Physics: Condensed Matte

    An accurate determination of the Avogadro constant by counting the atoms in a 28Si crystal

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    The Avogadro constant links the atomic and the macroscopic properties of matter. Since the molar Planck constant is well known via the measurement of the Rydberg constant, it is also closely related to the Planck constant. In addition, its accurate determination is of paramount importance for a definition of the kilogram in terms of a fundamental constant. We describe a new approach for its determination by "counting" the atoms in 1 kg single-crystal spheres, which are highly enriched with the 28Si isotope. It enabled isotope dilution mass spectroscopy to determine the molar mass of the silicon crystal with unprecedented accuracy. The value obtained, 6.02214084(18) x 10^23 mol^-1, is the most accurate input datum for a new definition of the kilogram.Comment: 4 pages, 5 figures, 3 table

    Local structure study of In_xGa_(1-x)As semiconductor alloys using High Energy Synchrotron X-ray Diffraction

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    Nearest and higher neighbor distances as well as bond length distributions (static and thermal) of the In_xGa_(1-x)As (0<x<1) semiconductor alloys have been obtained from high real-space resolution atomic pair distribution functions (PDFs). Using this structural information, we modeled the local atomic displacements in In_xGa_(1-x)As alloys. From a supercell model based on the Kirkwood potential, we obtained 3-D As and (In,Ga) ensemble averaged probability distributions. This clearly shows that As atom displacements are highly directional and can be represented as a combination of and displacements. Examination of the Kirkwood model indicates that the standard deviation (sigma) of the static disorder on the (In,Ga) sublattice is around 60% of the value on the As sublattice and the (In,Ga) atomic displacements are much more isotropic than those on the As sublattice. The single crystal diffuse scattering calculated from the Kirkwood model shows that atomic displacements are most strongly correlated along directions.Comment: 10 pages, 12 figure
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