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Register a new userAccurate determination of crystal structures based on averaged local bond order parameters
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Local bond order parameters based on spherical harmonics, also known as Steinhardt order parameters, are often used to determine crystal structures in molecular simulations. Here we propose a modification of this method in which the complex bond order vectors are averaged over the first neighbor shell of a given particle and the particle itself. As demonstrated using soft particle systems, this averaging procedure considerably improves the accuracy with which different crystal structures can be distinguished.
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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.
The identification of the different phases of a two-dimensional (2d) system, which might be in solid, hexatic, or liquid, requires the accurate determination of the correlation function of the translational and of the bond-orientational order parameters. According to the Kosterlitz-Thouless-Halperin-Nelson-Young (KTHNY) theory, in the solid phase the translational correlation function decays algebraically, as a consequence of the Mermin-Wagner long-wavelength fluctuations. Recent results have however reported an exponential-like decay. By revisiting different definitions of the translational correlation function commonly used in the literature, here we clarify that the observed exponential-like decay in the solid phase results from an inaccurate determination of the symmetry axis of the solid; the expected power-law behaviour is recovered when the symmetry axis is properly identified. We show that, contrary to the common assumption, the symmetry axis of a 2d solid is not fixed by the direction of its global bond-orientational parameter, and introduce an approach allowing to determine the symmetry axis from a real space analysis of the sample.
By combining accurate heat capacity and X-ray resonant scattering results we have resolved the long standing question regarding the nature of the quadrupolar ordered phases in UPd_3. The order parameter of the highest temperature quadrupolar phase has been uniquely determined to be antiphase Q_{zx} in contrast to the previous conjecture of Q_{x^2-y^2} . The azimuthal dependence of the X-ray scattering intensity from the quadrupolar superlattice reflections indicates that the lower temperature phases are described by a superposition of order parameters. The heat capacity features associated with each of the phase transitions characterize their order, which imposes restrictions on the matrix elements of the quadrupolar operators.
SrFe2As2 is the end-member for a series of iron-pnictide superconductors and has a tetragonal-to-orthorhombic phase transition near 200 K. Previous macroscopic measurements to determine the nature of the transition gave seemingly inconsistent results so we use electron microscopy to monitor the local order parameter showing that the transformation is first order and that the orthorhombic phase grows as needle domains. This suggests the transition occurs via the passage of transformation dislocations, explaining the apparent inconsistencies. This mechanism may be common to similar transitions.
We image local structural rearrangements in soft colloidal glasses under small periodic perturbations induced by thermal cycling. Local structural entropy $S_{2}$ positively correlates with observed rearrangements in colloidal glasses. The high $S_{2}$ values of the rearranging clusters in glasses indicate that fragile regions in glasses are structurally less correlated, similar to structural defects in crystalline solids. Slow-evolving high $S_{2}$ spots are capable of predicting local rearrangements long before the relaxations occur, while fluctuation-created high $S_{2}$ spots best correlate with local deformations right before the rearrangement events. Local free volumes are also found to correlate with particle rearrangements at extreme values, although the ability to identify relaxation sites is substantially lower than $S_{2}$. Our experiments provide an efficient structural identifier for the fragile regions in glasses, and highlight the important role of structural correlations in the physics of glasses.
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