Composition-induced structural transitions in mixed rare-gas clusters

The low-energy structures of mixed Ar--Xe and Kr--Xe Lennard-Jones clusters are investigated using a newly developed parallel Monte Carlo minimization algorithm with specific exchange moves between particles or trajectories. Tests on the 13- and 19- atom clusters show a significant improvement over the conventional basin-hopping method, the average search length being reduced by more than one order of magnitude. The method is applied to the more difficult case of the 38-atom cluster, for which the homogeneous clusters have a truncated octahedral shape. It is found that alloys of dissimilar elements (Ar--Xe) favor polytetrahedral geometries over octahedra due to the reduced strain penalty. Conversely, octahedra are even more stable in Kr--Xe alloys than in Kr_38 or Xe_38, and they show a core-surface phase separation behavior. These trends are indeed also observed and further analysed on the 55-atom cluster. Finally, we correlate the relative stability of cubic structures in these clusters to the glassforming character of the bulk mixtures.Comment: 14 pages, 8 figures, 5 tables PRB vol 70, in pres

Analysis of the Strong Coupling Limit of the Richardson Hamiltonian using the Dyson Mapping

The Richardson Hamiltonian describes superconducting correlations in a metallic nanograin. We do a perturbative analysis of this and related Hamiltonians, around the strong pairing limit, without having to invoke Bethe Ansatz solvability. Rather we make use of a boson expansion method known as the Dyson mapping. Thus we uncover a selection rule that facilitates both time-independent and time-dependent perturbation expansions. In principle the model we analise is realised in a very small metalic grain of a very regular shape. The results we obtain point to subtleties sometimes neglected when thinking of the superconducting state as a Bose-Einstein condensate. An appendix contains a general presentation of time-independent perturbation theory for operators with degenerate spectra, with recursive formulas for corrections of arbitrarily high orders.Comment: New final version accepted for publication in PRB. 17 two-column pages, no figure

Activated sampling in complex materials at finite temperature: the properly-obeying-probability activation-relaxation technique

While the dynamics of many complex systems is dominated by activated events, there are very few simulation methods that take advantage of this fact. Most of these procedures are restricted to relatively simple systems or, as with the activation-relaxation technique (ART), sample the conformation space efficiently at the cost of a correct thermodynamical description. We present here an extension of ART, the properly-obeying-probability ART (POP-ART), that obeys detailed balance and samples correctly the thermodynamic ensemble. Testing POP-ART on two model systems, a vacancy and an interstitial in crystalline silicon, we show that this method recovers the proper thermodynamical weights associated with the various accessible states and is significantly faster than MD in the diffusion of a vacancy below 700 K.Comment: 10 pages, 3 figure

New approach to the thermal Casimir force between real metals

The new approach to the theoretical description of the thermal Casimir force between real metals is presented. It uses the plasma-like dielectric permittivity that takes into account the interband transitions of core electrons. This permittivity precisely satisfies the Kramers-Kronig relations. The respective Casimir entropy is positive and vanishes at zero temperature in accordance with the Nernst heat theorem. The physical reasons why the Drude dielectric function, when substituted in the Lifshitz formula, is inconsistent with electrodynamics are elucidated. The proposed approach is the single one consistent with all measurements of the Casimir force performed up to date. The application of this approach to metal-type semiconductors is considered.Comment: 14 pages, 6 figures. Proceedings of QFEXT07, to appear in J. Phys.

Comment on ``Precision measurement of the Casimir-Lifshitz force in a fluid''

Recently J.N. Munday and F. Capasso [Phys. Rev. A {\bf 75}, 060102(R) (2007); arXiv:0705.3793] claimed that they have performed a precision measurement of the Casimir force between a sphere and a plate coated with Au, both immersed in ethanol. The measurement results were claimed to be consistent with the Lifshitz theory. We demonstrate that the calculation of the Casimir force between the smooth bodies following the authors prescription has a discrepancy up to 25% with respect to authors result. We show also that the attractive electrostatic force only due to the surface potential differences was underestimated by a factor of 590 and the charge double layer interaction was not taken into account. All this leads to the conclusion that the results of this experiment are in fact uncertain.Comment: 5 pages, 1 figure, submitted to Physical Review A; corrections are made in accordance to referee's suggestion

Coordinate Singularities in Harmonically-sliced Cosmologies

Harmonic slicing has in recent years become a standard way of prescribing the lapse function in numerical simulations of general relativity. However, as was first noticed by Alcubierre (1997), numerical solutions generated using this slicing condition can show pathological behaviour. In this paper, analytic and numerical methods are used to examine harmonic slicings of Kasner and Gowdy cosmological spacetimes. It is shown that in general the slicings are prevented from covering the whole of the spacetimes by the appearance of coordinate singularities. As well as limiting the maximum running times of numerical simulations, the coordinate singularities can lead to features being produced in numerically evolved solutions which must be distinguished from genuine physical effects.Comment: 21 pages, REVTeX, 5 figure

General approach for studying first-order phase transitions at low temperatures

By combining different ideas, a general and efficient protocol to deal with discontinuous phase transitions at low temperatures is proposed. For small $T$'s, it is possible to derive a generic analytic expression for appropriate order parameters, whose coefficients are obtained from simple simulations. Once in such regimes simulations by standard algorithms are not reliable, an enhanced tempering method, the parallel tempering -- accurate for small and intermediate system sizes with rather low computational cost -- is used. Finally, from finite size analysis, one can obtain the thermodynamic limit. The procedure is illustrated for four distinct models, demonstrating its power, e.g., to locate coexistence lines and the phases density at the coexistence.Comment: 5 page