Search results for "Packing"
showing 10 items of 150 documents
On melting of two-dimensional monolayer films
1996
The melting of two-dimensional films formed on the (100) fcc crystal is studied by Monte Carlo simulation. The results obtained suggest that in systems with only weakly corrugated surface potential, exhibiting the hexagonal close packed solid structure, the melting transition is followed by the lsing-like transition as predicted by the theory of Nelson and Halperin. In the case of highly corrugated surface potential, the film forms registered structure which disorders gradually as the temperature is raised.
ChemInform Abstract: Ta1.09Fe2.39Te4, a New Non-Stoichiometric Ternary Tantalum Telluride.
2010
Abstract Ta1.09Fe2.39Te4 was prepared by chemical transport from the elements in sealed silica tubes in a temperature gradient from 700 to 600 °C. It crystallizes in the monoclinic space group P2/m with a = 6.162(2) A , b = 7.852(3) A , c = 7.250(3) A , β = 95.32(3)° and Z = 2 . Its structure can be derived from a hexagonal close packing of tellurium atoms with tantalum and iron atoms in octahedral voids and additional iron atoms in tetrahedral voids. The structure is closely related to the structures of MM'Te2 (MNb, Ta; M′Fe, Co, Ni) and MxFeγTe2 (MNb, x = 0.89, γ = 0.93; MTa, x = 0.77, γ = 0.90).
Hard-sphere fluids in annular wedges: density distributions and depletion potentials.
2009
We analyze the density distribution and the adsorption of solvent hard spheres in an annular slit formed by two large solute spheres or a large solute and a wall at close distances by means of fundamental measure density functional theory, anisotropic integral equations and simulations. We find that the main features of the density distribution in the slit are described by an effective, two--dimensional system of disks in the vicinity of a central obstacle. For large solute--solvent size ratios, the resulting depletion force has a straightforward geometrical interpretation which gives a precise "colloidal" limit for the depletion interaction. For intermediate size ratios 5...10 and high sol…
The Poisson Ratio in CoFe2O4Spinel Thin Films
2012
The response of epitaxial CoFe2O4 thin films to biaxial compressive stress imposed by MgAl2O4 and SrTiO3 single crystalline substrates is studied using X-ray diffraction and Raman spectroscopy. It is found that the Poisson ratio ν signals a non-auxetic behavior and depends on the substrate used. The Raman modes show an increase in frequency when increasing compressive strain by reducing film thickness; this is due to the shrinking of the unit cell volume. Such behavior is in qualitative agreement with recent ab initio calculations, although the measured values are significantly smaller than predictions. In contrast, the measured Poisson ratio is found to be in good agreement with expectatio…
Crossing the boundary between face-centred cubic and hexagonal close packed: the structure of nanosized cobalt is unraveled by a model accounting for…
2014
The properties of nanostructured cobalt in the fields of magnetic, catalytic and biomaterials depend critically on Co close packing. This paper reports a structural analysis of nanosized cobalt based on the whole X-ray diffraction (XRD) pattern simulation allowed by the Debye equation. The underlying structural model involves statistical sequences of cobalt layers and produces simulated XRD powder patterns bearing the concurrent signatures of hexagonal and cubic close packing (h.c.p. and f.c.c.). Shape, size distribution and distance distribution between pairs of atoms are also modelled. The simulation algorithm allows straightforward fitting to experimental data and hence the quantitative …
Dissecting the packing forces in mixed perfluorocarbon/aromatic co-crystals
2021
We carried out a systematic evaluation of the packing forces in co-crystals featuring monoiodo- and diiodo-perfluoroalkanes and 1,2,4-oxadiazoles through single crystal X-ray diffraction and theoretical analysis. The molecules assemble via a combination of halogen bonding and specific dispersive interactions involving the perfluorinated units. We quantitatively elucidated the nature and strength of such interactions through solid-state calculations and Hirshfeld surface analysis. One of the co-crystals, formed by two monoiodoperfluorodecane molecules, the longest perfluorinated chain ever solved at the atomic level, allowed us to fully highlight the role of fluorous interactions.
Noise-Assisted Crystallization of Opal Films
2012
International audience; An improvement of the crystal quality of opal fi lms self-assembled from polymer spheres in a moving meniscus using the agitation by white noise acoustic vibrations is demonstrated. A tenfold higher ordering of a hexagonal sphere packing in the (111) plane is achieved. This crystallization method, the mechanism of which is described in terms of the stochastic resonance, is a contrast to the widely used approach based on maintaining equilibrium conditions during the crystallization process. The precise quantifi cation of the incremental lattice order improvement as a function of acoustic noise intensity is achieved by calculating the probability of finding an opposite…
High-pressure stability and compressibility ofAPO4(A=La, Nd, Eu, Gd, Er, and Y) orthophosphates: An x-ray diffraction study using synchrotron radiati…
2010
Room-temperature angle-dispersive x-ray diffraction measurements on zircon-type ${\text{YPO}}_{4}$ and ${\text{ErPO}}_{4}$, and monazite-type ${\text{GdPO}}_{4}$, ${\text{EuPO}}_{4}$, ${\text{NdPO}}_{4}$, and ${\text{LaPO}}_{4}$ were performed in a diamond-anvil cell up to 30 GPa using neon as pressure-transmitting medium. In the zircon-structured oxides we found evidence of a reversible pressure-induced structural phase transformation from zircon to a monazite-type structure. The onset of the transition is at 19.7 GPa in ${\text{YPO}}_{4}$ and 17.3 GPa in ${\text{ErPO}}_{4}$. In ${\text{LaPO}}_{4}$ a nonreversible transition is found at 26.1 GPa and a barite-type structure is proposed for …
Structure of Liquids
2014
An Introduction to the description of the static structure of simple liquids is given. The principle quantity, which describes this structure is the structure factor, which can be measured with neutron and X-ray diffraction. The structure factor is the Fourier transform of the radial pair distribution function, which describes the statistics of the atoms around a given one. Several theories are introduced for calculating this quantities. It is shown that the structure of liquid metals is dominated by their hardcore repulsion. In the low-wavenumber limit the structure factor is related to the compressibility of the liquid. In this limit deviations from the hard-core model become importent, w…