Search results for "Close-packing of equal spheres"
showing 10 items of 13 documents
On the mechanism of the interaction between oxygen and close-packed single-crystal aluminum surfaces
2003
Abstract Using periodic first principles simulations we investigate the interaction of oxygen molecules with both regular Al(111) and Al(001) surfaces as well as a stepped Al(111) substrate. The limitation of this approach is the use of thin metallic slabs with a limited range for their coverage by adsorbed oxygen. The advantage is the detailed modeling that is possible at an atomic level. On the regular Al(111) surface, we have been able to follow the oxidation process from the approach of O 2 molecules to the surface, through the chemisorption and absorption of O atoms, up to the formation of first Al 2 O 3 formula units. An energetically feasible mechanism for the formation of these Al 2…
Post-fragmentation vesiculation timescales in hydrous rhyolitic bombs from Chaitén volcano
2020
Abstract Bubble nucleation and growth dynamics exert a primary control on the explosivity of volcanic eruptions. Numerous theoretical and experimental studies aim to capture the complex process of melt vesiculation, whereas textural studies use vesicle populations to reconstruct magma behaviour. However, post-fragmentation vesiculation in rhyolitic bombs can create final quenched bubble (vesicle) textures that are not representative of the nature of fragmenting magma within the conduit. To examine bubble growth in hydrous rhyolitic bombs, we have used heated stage microscopy to directly observe vesiculation of a Chaiten rhyolite melt (with an initial dissolved water content of ~0.95 wt %) a…
Quantum Monte Carlo study of high pressure solid molecular hydrogen
2013
We use the diffusion quantum Monte Carlo (DMC) method to calculate the ground state phase diagram of solid molecular hydrogen and examine the stability of the most important insulating phases relative to metallic crystalline molecular hydrogen. We develop a new method to account for finite-size errors by combining the use of twist-averaged boundary conditions with corrections obtained using the Kwee-Zhang-Krakauer (KZK) functional in density functional theory. To study band-gap closure and find the metallization pressure, we perform accurate quasi-particle many-body calculations using the $GW$ method. In the static approximation, our DMC simulations indicate a transition from the insulating…
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).
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 …
Formation of Laves phases in buoyancy matched hard sphere suspensions.
2018
Colloidal Laves phases (LPs) are promising precursors for photonic materials. Laves phases have not yet been observed to form in experiments on colloidal suspensions of hard spheres (HS), even though they have been reported in computer simulations. LP formation so far has been achieved only for binary mixtures of colloidal charged spheres or ligand-stabilized nano-particles after drying. Using static light scattering, we monitored LP formation and annealing in a binary mixture of buoyant hard sphere approximants (size ratio Γ = 0.77, number or molar fraction of small spheres xS = 0.76) for volume fractions in the fluid-crystal coexistence regions. All samples spontaneously formed MgZn2 type…
A neutron tomography study: Probing the spontaneous crystallization of randomly packed granular assemblies
2018
We study the spontaneous crystallization of an assembly of highly monodisperse steel spheres under shaking, as it evolves from localized icosahedral ordering towards a packing reaching crystalline ordering. Towards this end, real space neutron tomography measurements on the granular assembly are carried out, as it is systematically subjected to a variation of frequency and amplitude. As expected, we see a presence of localized icosahedral ordering in the disordered initial state (packing fraction around 0.62). As the frequency is increased for both the shaking amplitudes (0.2 and 0.6 mm) studied here, there is a rise in packing fraction, accompanied by an evolution to crystallinity. The ext…
Seedless assembly of colloidal crystals by inverted micro-fluidic pumping
2018
We propose a simple seedless approach to assemble millimeter sized monolayer single colloidal crystals with desired orientations at predetermined locations on an unstructured charged substrate. This approach utilizes the millimeter-ranged fluid flow on the bottom glass substrate induced by an ion exchange resin (IEX) fixed on top of the closed sample cell. This fluid flow increases with decreasing height of the sample cell and increasing radius R of the IEX. For a single inverted pump, millimeter sized monolayer single crystals of hexagonal close packing can be obtained. For two closely spaced (D ~ 4R) pumps, the formed crystals have a predefined orientation along the line connecting the tw…
Close packing of clusters: Application toAl100
2003
The lowest energy configurations of close-packed clusters up to N=110 atoms with stacking faults are studied using the Monte Carlo method with Metropolis algorithm. Two types of contact interactions, a pair-potential and a many-atom interaction, are used. Enhanced stability is shown for N=12, 26, 38, 50, 59, 61, 68, 75, 79, 86, 100 and 102, of which only the sizes 38, 75, 79, 86, and 102 are pure FCC clusters, the others having stacking faults. A connection between the model potential and density functional calculations is studied in the case of Al_100. The density functional calculations are consistent with the experimental fact that there exist epitaxially grown FCC clusters starting from…