Energetics of crystalline silicon dioxide-silicon (SiO2/Si) interfaces

We consider the interface between a (100) silicon surface and several naturally occurring crystalline silicon dioxide (SiO{sub 2}-silica) polymorphs: {alpha}-quartz, {beta}-cristobalite, tridymite, and keatite. Using a classical empirical potential, we compute the strain energy required for epitaxy for each silica structure. Tridymite is the least energetically favorable epitaxial phase, followed by {alpha}-quartz, then {beta}-cristobalite, while the most energetically favorable phase is keatite. We discuss the implications of this for epitaxial growth, and the crystalline to amorphous transition within atomically thin silica layers

Simple Model of Capillary Condensation in porous media

We employ a simple model to describe the phase behavior of 4He and Ar in a hypothetical porous material consisting of a regular array of infinitely long, solid, parallel cylinders. We find that high porosity geometries exhibit two transitions: from vapor to film and from film to capillary condensed liquid. At low porosity, the film is replaced by a ``necking'' configuration, and for a range of intermediate porosity there are three transitions: from vapor to film, from film to necking and from necking to a capillary condensed phase.Comment: 14 pages, 7 figure

On the existence of supersolid helium-4 monolayer films

Extensive Monte Carlo simulations of helium-4 monolayer films adsorbed on weak substrates have been carried out, aimed at ascertaining the possible occurrence of a quasi-two-dimensional supersolid phase. Only crystalline films not registered with underlying substrates are considered. Numerical results yield strong evidence that helium-4 will not form a supersolid film on {any} substrate strong enough to stabilize a crystalline layer. On weaker substrates, continuous growth of a liquid film takes place

Thomas-Fermi-Dirac-von Weizsacker hydrodynamics in laterally modulated electronic systems

We have studied the collective plasma excitations of a two-dimensional electron gas with an arbitrary lateral charge-density modulation. The dynamics is formulated using a previously developed hydrodynamic theory based on the Thomas-Fermi-Dirac-von Weizsacker approximation. In this approach, both the equilibrium and dynamical properties of the periodically modulated electron gas are treated in a consistent fashion. We pay particular attention to the evolution of the collective excitations as the system undergoes the transition from the ideal two-dimensional limit to the highly-localized one-dimensional limit. We also calculate the power absorption in the long-wavelength limit to illustrate the effect of the modulation on the modes probed by far-infrared (FIR) transmission spectroscopy.Comment: 27 page Revtex file, 15 Postscript figure

To wet or not to wet: that is the question

Wetting transitions have been predicted and observed to occur for various combinations of fluids and surfaces. This paper describes the origin of such transitions, for liquid films on solid surfaces, in terms of the gas-surface interaction potentials V(r), which depend on the specific adsorption system. The transitions of light inert gases and H2 molecules on alkali metal surfaces have been explored extensively and are relatively well understood in terms of the least attractive adsorption interactions in nature. Much less thoroughly investigated are wetting transitions of Hg, water, heavy inert gases and other molecular films. The basic idea is that nonwetting occurs, for energetic reasons, if the adsorption potential's well-depth D is smaller than, or comparable to, the well-depth of the adsorbate-adsorbate mutual interaction. At the wetting temperature, Tw, the transition to wetting occurs, for entropic reasons, when the liquid's surface tension is sufficiently small that the free energy cost in forming a thick film is sufficiently compensated by the fluid- surface interaction energy. Guidelines useful for exploring wetting transitions of other systems are analyzed, in terms of generic criteria involving the "simple model", which yields results in terms of gas-surface interaction parameters and thermodynamic properties of the bulk adsorbate.Comment: Article accepted for publication in J. Low Temp. Phy

Curvature effects on the surface thickness and tension at the free interface of 4^4He systems

The thickness $W$ and the surface energy $\sigma_A$ at the free interface of superfluid $^4$He are studied. Results of calculations carried out by using density functionals for cylindrical and spherical systems are presented in a unified way, including a comparison with the behavior of planar slabs. It is found that for large species $W$ is independent of the geometry. The obtained values of $W$ are compared with prior theoretical results and experimental data. Experimental data favor results evaluated by adopting finite range approaches. The behavior of $\sigma_A$ and $W \sigma_A$ exhibit overshoots similar to that found previously for the central density, the trend of these observables towards their asymptotic values is examined.Comment: 35 pages, TeX, 5 figures, definitive versio

Wetting transitions of Ne

We report studies of the wetting behavior of Ne on very weakly attractive surfaces, carried out with the Grand Canonical Monte Carlo method. The Ne-Ne interaction was taken to be of Lennard-Jones form, while the Ne-surface interaction was derived from an ab initio calculation of Chizmeshya et al. Nonwetting behavior was found for Li, Rb, and Cs in the temperature regime explored (i.e., T < 42 K). Drying behavior was manifested in a depleted fluid density near the Cs surface. In contrast, for the case of Mg (a more attractive potential) a prewetting transition was found near T= 28 K. This temperature was found to shift slightly when a corrugated potential was used instead of a uniform potential. The isotherm shape and the density profiles did not differ qualitatively between these cases.Comment: 22 pages, 12 figures, submitted to Phys. Rev.

Dynamics of liquid He-4 in confined geometries from Time-Dependent Density Functional calculations

We present numerical results obtained from Time-Dependent Density Functional calculations of the dynamics of liquid He-4 in different environments characterized by geometrical confinement. The time-dependent density profile and velocity field of He-4 are obtained by means of direct numerical integration of the non-linear Schrodinger equation associated with a phenomenological energy functional which describes accurately both the static and dynamic properties of bulk liquid He-4. Our implementation allows for a general solution in 3-D (i.e. no symmetries are assumed in order to simplify the calculations). We apply our method to study the real-time dynamics of pure and alkali-doped clusters, of a monolayer film on a weakly attractive surface and a nano-droplet spreading on a solid surface.Comment: q 1 tex file + 9 Ps figure

Prewetting transitions of Ar and Ne on alkali metal surfaces

We have studied by means of Density-Functional calculations the wetting properties of Ar and Ne adsorbed on a plane whose adsorption properties simulate the Li and Na surfaces. We use reliable ab-initio potentials to model the gas-substrate interactions. Evidence for prewetting transitions is found for all the systems investigated and their wetting phase diagrams are calculated.Comment: 6 pages, 8 figures, submitted for publication in Phys. Rev.

From nonwetting to prewetting: the asymptotic behavior of 4He drops on alkali substrates

We investigate the spreading of 4He droplets on alkali surfaces at zero temperature, within the frame of Finite Range Density Functional theory. The equilibrium configurations of several 4He_N clusters and their asymptotic trend with increasing particle number N, which can be traced to the wetting behavior of the quantum fluid, are examined for nanoscopic droplets. We discuss the size effects, inferring that the asymptotic properties of large droplets correspond to those of the prewetting film