Density functional theory modeling of vortex shedding in superfluid He-4

Formation of vortex rings around moving spherical objects in superfluid He-4 at 0 K is modeled by time-dependent density functional theory. The simulations provide detailed information of the microscopic events that lead to vortex ring emission through characteristic observables such as liquid current circulation, drag force, and hydrodynamic mass. A series of simulations were performed to determine velocity thresholds for the onset of dissipation as a function of the sphere radius up to 1.8 nm and at external pressures of zero and 1 bar. The threshold was observed to decrease with the sphere radius and increase with pressure thus showing that the onset of dissipation does not involve roton emission events (Landau critical velocity), but rather vortex emission (Feynman critical velocity), which is also confirmed by the observed periodic response of the hydrodynamic observables as well as visualization of the liquid current circulation. An empirical model, which considers the ratio between the boundary layer kinetic and vortex ring formation energies, is presented for extrapolating the current results to larger length scales. The calculated critical velocity value at zero pressure for a sphere that mimics an electron bubble is in good agreement with the previous experimental observations at low temperatures. The stability of the system against symmetry breaking was linked to its ability to excite quantized Kelvin waves around the vortex rings during the vortex shedding process. At high vortex ring emission rates, the downstream dynamics showed complex vortex ring fission and reconnection events that appear similar to those seen in previous Gross-Pitaevskii theory-based calculations, and which mark the onset of turbulent behavior.Comment: 23 pages, 7 figure

Density pattern in supercritical flow of liquid He-4

A density functional theory is used to investigate the instability arising in superfluid $^4$He as it flows at velocity u just above the Landau critical velocity of rotons v_c. Confirming an early theoretical prediction by one of us [JETP Lett. 39, 511 (1984)], we find that a stationary periodic modulation of the density occurs, with amplitude proportional to (u-v_c)^{1/2} and wave vector equal to the roton wave vector. This density pattern is studied for supercritical flow both in bulk helium and in a channel of nanometer cross-section.Comment: 4 pages, 6 figures. Submitted to Phys. Rev.

DC Josephson Effect with Fermi gases in the Bose-Einstein regime

We show that the DC Josephson effect with ultracold fermionic gases in the BEC regime of composite molecules can be described by a nonlinear Schrodinger equation (NLSE). By comparing our results with Bogoliubov-de Gennes calculations [Phys. Rev. Lett. 99, 040401 (2007)] we find that our superfluid NLSE, which generalizes the Gross-Pitaevskii equation taking into account the correct equation of state, is reliable in the BEC regime of the BCS-BEC crossover up to the limit of very large (positive) scattering length. We also predict that the Josephson current displays relevant beyond mean-field effects.Comment: 9 pages, 6 figures. In the new version added one figure and some paragraph

Surface location of sodium atoms attached to He-3 nanodroplets

We have experimentally studied the electronic $3p\leftarrow 3s$ excitation of Na atoms attached to $^3$He droplets by means of laser-induced fluorescence as well as beam depletion spectroscopy. From the similarities of the spectra (width/shift of absorption lines) with these of Na on $^4$He droplets, we conclude that sodium atoms reside in a ``dimple'' on the droplet surface. The experimental results are supported by Density Functional calculations at zero temperature, which confirm the surface location of sodium on $^3$He droplets, and provide a microscopic description of the ``dimple'' structure.Comment: 4 pages, 5 figure

Freezing of He-4 and its liquid-solid interface from Density Functional Theory

We show that, at high densities, fully variational solutions of solid-like type can be obtained from a density functional formalism originally designed for liquid 4He. Motivated by this finding, we propose an extension of the method that accurately describes the solid phase and the freezing transition of liquid 4He at zero temperature. The density profile of the interface between liquid and the (0001) surface of the 4He crystal is also investigated, and its surface energy evaluated. The interfacial tension is found to be in semiquantitative agreement with experiments and with other microscopic calculations. This opens the possibility to use unbiased DF methods to study highly non-homogeneous systems, like 4He interacting with strongly attractive impurities/substrates, or the nucleation of the solid phase in the metastable liquid.Comment: 5 pages, 4 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

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

Dynamical brittle fractures of nanocrystalline silicon using large-scale electronic structure calculations

A hybrid scheme between large-scale electronic structure calculations is developed and applied to nanocrystalline silicon with more than 10$^5$ atoms. Dynamical fracture processes are simulated under external loads in the [001] direction. We shows that the fracture propagates anisotropically on the (001) plane and reconstructed surfaces appear with asymmetric dimers. Step structures are formed in larger systems, which is understood as the beginning of a crossover between nanoscale and macroscale samples.Comment: 10 pages, 4 figure

Dynamical-charge neutrality at a crystal surface

For both molecules and periodic solids, the ionic dynamical charge tensors which govern the infrared activity are known to obey a dynamical neutrality condition. This condition enforces their sum to vanish (over the whole finite system, or over the crystal cell, respectively). We extend this sum rule to the non trivial case of the surface of a semiinfinite solid and show that, in the case of a polar surface of an insulator, the surface ions cannot have the same dynamical charges as in the bulk. The sum rule is demonstrated through calculations for the Si-terminated SiC(001) surface.Comment: 4 pages, latex file, 1 postscript figure automatically include

(Meta-)stable reconstructions of the diamond(111) surface: interplay between diamond- and graphite-like bonding

Off-lattice Grand Canonical Monte Carlo simulations of the clean diamond (111) surface, based on the effective many-body Brenner potential, yield the $(2\times1)$ Pandey reconstruction in agreement with \emph{ab-initio} calculations and predict the existence of new meta-stable states, very near in energy, with all surface atoms in three-fold graphite-like bonding. We believe that the long-standing debate on the structural and electronic properties of this surface could be solved by considering this type of carbon-specific configurations.Comment: 4 pages + 4 figures, Phys. Rev. B Rapid Comm., in press (15Apr00). For many additional details (animations, xyz files) see electronic supplement to this paper at http://www.sci.kun.nl/tvs/carbon/meta.htm