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

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

The wavefunction reconstruction effects in calculation of DM-induced electronic transition in semiconductor targets

The physics of the electronic excitation in semiconductors induced by sub-GeV dark matter (DM) have been extensively discussed in literature, under the framework of the standard plane wave (PW) and pseudopotential calculation scheme. In this paper, we investigate the implication of the all-electron (AE) reconstruction on estimation of the DM-induced electronic transition event rates. As a benchmark study, we first calculate the wavefunctions in silicon and germanium bulk crystals based on both the AE and pseudo (PS) schemes within the projector augmented wave (PAW) framework, and then make comparisons between the calculated excitation event rates obtained from these two approaches. It turns out that in process where large momentum transfer is kinetically allowed, the two calculated event rates can differ by a factor of a few. Such discrepancies are found to stem from the high-momentum components neglected in the PS scheme. It is thus implied that the correction from the AE wavefunction in the core region is necessary for an accurate estimate of the DM-induced transition event rate in semiconductors.Comment: A missing factor $64^{-3/2}=1/512$ associated with the Fourier transformation is added to both the AE and PS event rates in this version. The ratio between the AE and PS event rates is not affecte

Theory of ice premelting in porous media

Premelting describes the confluence of phenomena that are responsible for the stable existence of the liquid phase of matter in the solid region of its bulk phase diagram. Here we develop a theoretical description of the premelting of water ice contained in a porous matrix, made of a material with a melting temperature substantially larger than ice itself, to predict the amount of liquid water in the matrix at temperatures below its bulk freezing point. Our theory combines the interfacial premelting of ice in contact with the matrix, grain boundary melting in the ice, and impurity and curvature induced premelting, the latter occurring in regions which force the ice-liquid interface into a high curvature configuration. These regions are typically found at points where the matrix surface is concave, along contact lines of a grain boundary with the matrix, and in liquid veins. Both interfacial premelting and curvature induced premelting depend on the concentration of impurities in the liquid, which, due to the small segregation coefficient of impurities in ice are treated as homogeneously distributed in the premelted liquid. Our principal result is an equation for the fraction of liquid in the porous medium as a function of the undercooling, which embodies the combined effects of interfacial premelting, curvature induced premelting, and impurities. The result is analyzed in detail and applied to a range of experimentally relevant settings.Comment: 14 pages, 10 figures, accepted for publication in Physical Review

The compressibility and high pressure structure of diopside from first principles simulation

The structure of diopside (CaMgSi2O6) has been calculated at pressures between 0 and 25 GPa using the planewaves and pseudopotentials approach to density functional theory. After applying a pressure correction of 4.66 GPa to allow for the under-binding usually associated with the generalized gradient approximation, cell parameters are in good agreement with experiment. Fitting to the third-order Birch-Murnaghan equation of state yields values of 122 GPa and 4.7 for the bulk modulus and its pressure derivative. In addition to cell parameters, our calculations provide all atomic positional parameters to pressures considerably beyond those currently available from experiment. We have analyzed these data in terms of polyhedral rigidity and regularity and find that the most compressible Ca polyhedron becomes markedly less anisotropic above 10 GPa