Structure of coexisting liquid phases of supercooled water: analogy with ice polymorphs.

The structural changes occurring in supercooled liquid water upon moving from one coexisting liquid phase to the other have been investigated by computer simulation using a polarizable interaction potential model. The obtained results favorably compare with recent neutron scattering data of high and low density water. In order to assess the physical origin of the observed structural changes, computer simulation of several ice polymorphs has also been carried out. Our results show that there is a strict analogy between the structure of various disordered (supercooled) and ordered (ice) phases of water, suggesting that the occurrence of several different phases of supercooled water is rooted in the same physical origin that is responsible for ice polymorphism.

Development of a classical force field for the oxidized Si surface: application to hydrophilic wafer bonding.

We have developed a classical two- and three-body interaction potential to simulate the hydroxylated, natively oxidized Si surface in contact with water solutions, based on the combination and extension of the Stillinger-Weber potential and of a potential originally developed to simulate SiO(2) polymorphs. The potential parameters are chosen to reproduce the structure, charge distribution, tensile surface stress, and interactions with single water molecules of a natively oxidized Si surface model previously obtained by means of accurate density functional theory simulations. We have applied the potential to the case of hydrophilic silicon wafer bonding at room temperature, revealing maximum room temperature work of adhesion values for natively oxidized and amorphous silica surfaces of 97 and 90 mJm(2), respectively, at a water adsorption coverage of approximately 1 ML. The difference arises from the stronger interaction of the natively oxidized surface with liquid water, resulting in a higher heat of immersion (203 vs 166 mJm(2)), and may be explained in terms of the more pronounced water structuring close to the surface in alternating layers of larger and smaller densities with respect to the liquid bulk. The computed force-displacement bonding curves may be a useful input for cohesive zone models where both the topographic details of the surfaces and the dependence of the attractive force on the initial surface separation and wetting can be taken into account.

Fabrication and properties of TBCCO films via air-atomising spray deposition of thallium-free precursors

The high-field properties of polycrystalline superconducting TlBaCaCuO films fabricated by the incorporation of thallium vapour into air-atomised BaCaCuO precursors are described. Thick films with Tc values in the range 106-111 K have been prepared on polycrystalline yttria-stabilised zirconia substrates. The surface morphology, crystal structure and composition of the films are related to their high-field transport and magnetisation properties. Typical 10 mm × 9 mm films show Jc values > 1×104 A/cm2 at 77 K (0 T). The best film has a Jc=1.3×104 A/cm2 (Ic=3.6 A) at 77 K (0 T). Films prepared on 26 mm×9 mm substrates show typical large-area Jc values > 0.5×104 A/cm2 (77 K, 0 T). A square planar specimen of dimensions 4.3 mm ×4.3 mm exhibited magnetisation Jc values=1.2×105 A/cm2 at 4.2 K (0.1 T), 9.3×104 A/cm2 at 10 K (0.1 T), 3.3×104 A/ cm2 at 4 K (8 T), and 1.6×104 A/cm2 at 10 K (8 T). © 1994.

Correlation of transport and magnetic critical currents in melt-processed YBa2Cu3O7-δ thick films

Transport critical current measurements have been carried out on melt-processed thick films of YBa2Cu3O7-δ on yttria-stabilized zirconia in fields of up to 8 T both within grains and across grain boundaries. These measurements yield Jc values of ∼3000 A cm-2 at 4.2 K and zero magnetic field and 400 A cm -2 at 77 K and zero magnetic field, taking the entire sample width as the definitive dimension. Optical and scanning electron microscopy reveals that the thick-film grains consist typically of a central "hub" region ∼50 μm in diameter, which is well connected to radial subgrains or "spokes" which extend ∼1 mm to define the complete grain structure. Attempts have been made to correlate the transport measurements of inter- and intra-hub-and-spoke (H-S) critical current with values of this parameter derived previously from magnetization measurements. Analysis of the transport measurements indicates that current flow through H-S grains is constrained to paths along the spokes via the grain hub. Taking the size of the hub as the definitive dimension yields an intra-H-S grain Jc of ∼60 000 A cm-2 at 4.2 K and 0 T, which is in reasonable agreement with the magnetization data. Experiments in which the hub is removed from individual grains confirm that this feature determines critically the J c of the film.

Structural and thermodynamic properties of different phases of supercooled liquid water.

Computer simulation results are reported for a realistic polarizable potential model of water in the supercooled region. Three states, corresponding to the low density amorphous ice, high density amorphous ice, and very high density amorphous ice phases are chosen for the analyses. These states are located close to the liquid-liquid coexistence lines already shown to exist for the considered model. Thermodynamic and structural quantities are calculated, in order to characterize the properties of the three phases. The results point out the increasing relevance of the interstitial neighbors, which clearly appear in going from the low to the very high density amorphous phases. The interstitial neighbors are found to be, at the same time, also distant neighbors along the hydrogen bonded network of the molecules. The role of these interstitial neighbors has been discussed in connection with the interpretation of recent neutron scattering measurements. The structural properties of the systems are characterized by looking at the angular distribution of neighboring molecules, volume and face area distribution of the Voronoi polyhedra, and order parameters. The cumulative analysis of all the corresponding results confirms the assumption that a close similarity between the structural arrangement of molecules in the three explored amorphous phases and that of the ice polymorphs I(h), III, and VI exists.