Impact of incorrect assumptions on the covariance structure of random effects and/or residuals in nonlinear mixed models for repeated measures data

In this paper we analyse, using Monte Carlo simulation, the possible consequences of incorrect assumptions on the true structure of the random effects covariance matrix and the true correlation pattern of residuals, over the performance of an estimation method for nonlinear mixed models. The procedure under study is the well known linearization method due to Lindstrom and Bates (1990), implemented in the nlme library of S-Plus and R. Its performance is studied in terms of bias, mean square error (MSE), and true coverage of the associated asymptotic confidence intervals. Ignoring other criteria like the convenience of avoiding over parameterised models, it seems worst to erroneously assume some structure than do not assume any structure when this would be adequate.

Domain growth in binary mixtures at low temperatures

We have studied domain growth during spinodal decomposition at low temperatures. We have performed a numerical integration of the deterministic time-dependent Ginzburg-Landau equation with a variable, concentration-dependent diffusion coefficient. The form of the pair-correlation function and the structure function are independent of temperature but the dynamics is slower at low temperature. A crossover between interfacial diffusion and bulk diffusion mechanisms is observed in the behavior of the characteristic domain size. This effect is explained theoretically in terms of an equation of motion for the interface.

Vacancy-driven ordering in a two-dimensional binary alloy

Domain growth in a system with nonconserved order parameter is studied. We simulate the usual Ising model for binary alloys with concentration 0.5 on a two-dimensional square lattice by Monte Carlo techniques. Measurements of the energy, jump-acceptance ratio, and order parameters are performed. Dynamics based on the diffusion of a single vacancy in the system gives a growth law faster than the usual Allen-Cahn law. Allowing vacancy jumps to next-nearest-neighbor sites is essential to prevent vacancy trapping in the ordered regions. By measuring local order parameters we show that the vacancy prefers to be in the disordered regions (domain boundaries). This naturally concentrates the atomic jumps in the domain boundaries, accelerating the growth compared with the usual exchange mechanism that causes jumps to be homogeneously distributed on the lattice.

Monte Carlo study of the relation between vacancy diffusion and domain growth in two-dimensional binary alloys

Domain growth in a two-dimensional binary alloy is studied by means of Monte Carlo simulation of an ABV model. The dynamics consists of exchanges of particles with a small concentration of vacancies. The influence of changing the vacancy concentration and finite-size effects has been analyzed. Features of the vacancy diffusion during domain growth are also studied. The anomalous character of the diffusion due to its correlation with local order is responsible for the obtained fast-growth behavior.

Structure and energetics of mixed 4He-3He drops

Using a finite-range density functional, we have investigated the energetics and structural features of mixed helium clusters. The possibility of doping the cluster with a molecule of sulfur hexafluoride is also considered. It is seen that the repulsion introduced by the impurity strongly modifies the properties of the smallest drops. Although only a qualitative comparison is possible, the gross features displayed by our calculations are in agreement with recent experimental findings.

Monte Carlo Study of the Growth of L12 ordered domains in fcc A3B binary alloys

A Monte Carlo study of the late time growth of L12-ordered domains in a fcc A3B binary alloy is presented. The energy of the alloy has been modeled by a nearest-neighbor interaction Ising Hamiltonian. The system exhibits a fourfold degenerated ground state and two kinds of interfaces separating ordered domains: flat and curved antiphase boundaries. Two different dynamics are used in the simulations: the standard atom-atom exchange mechanism and the more realistic vacancy-atom exchange mechanism. The results obtained by both methods are compared. In particular we study the time evolution of the excess energy, the structure factor and the mean distance between walls. In the case of atom-atom exchange mechanism anisotropic growth has been found: two characteristic lengths are needed in order to describe the evolution. Contrarily, with the vacancyatom exchange mechanism scaling with a single length holds. Results are contrasted with existing experiments in Cu3Au and theories for anisotropic growth.

Comparison between molecular dynamics abd Monte Carlo simulations of an ordering process in a binary alloy

Ordering in a binary alloy is studied by means of a molecular-dynamics (MD) algorithm which allows to reach the domain growth regime. Results are compared with Monte Carlo simulations using a realistic vacancy-atom (MC-VA) mechanism. At low temperatures fast growth with a dynamical exponent x>1/2 is found for MD and MC-VA. The study of a nonequilibrium ordering process with the two methods shows the importance of the nonhomogeneity of the excitations in the system for determining its macroscopic kinetics.

Quantized vortices in mixed 3He-4He drops

Using density functional theory, we investigate the structure of mixed 3HeN3-4HeN4 droplets with an embedded impurity (Xe atom or HCN molecule) which pins a quantized vortex line. We find that the dopant+vortex+4HeN4 complex, which in a previous work [F. Dalfovo et al., Phys. Rev. Lett. 85, 1028 (2000)] was found to be energetically stable below a critical size Ncr, is robust against the addition of 3He. While 3He atoms are distributed along the vortex line and on the surface of the 4He drop, the impurity is mostly coated by 4He atoms. Results for N4 = 500 and a number of 3He atoms ranging from 0 to 100 are presented, and the binding energy of the dopant to the vortex line is determined.

Shell structure in mixed 3He-4He droplets

Due to the immiscibility of 3He into 4He at very low temperatures, mixed helium droplets consist of a core of 4He atoms coated by a 3He layer whose thickness depends on the number of atoms of each isotope. When these numbers are such that the centrifugal kinetic energy of the 3He atoms is small and can be considered as a perturbation to the mean-field energy, a novel shell structure arises, with magic numbers different from these of pure 3He droplets. If the outermost shell is not completely filled, the valence atoms align their spins up to the maximum value allowed by the Pauli principle.

Magnetic field effect on quantum corrections to the low-temperature conductivity in mettalic perovskite oxides

The transport and magnetotransport properties of the metallic and ferromagnetic SrRuO3 (SRO) and the metallic and paramagnetic LaNiO3 (LNO) epitaxial thin films have been investigated in fields up to 55 T at temperatures down to 1.8 K . At low temperatures both samples display a well-defined resistivity minimum. We argue that this behavior is due to the increasing relevance of quantum corrections to the conductivity (QCC) as temperature is lowered; this effect being particularly relevant in these oxides due to their short mean free path. However, it is not straightforward to discriminate between contributions of weak localization and renormalization of electron-electron interactions to the QCC through temperature dependence alone. We have taken advantage of the distinct effect of a magnetic field on both mechanisms to demonstrate that in ferromagnetic SRO the weak-localization contribution is suppressed by the large internal field leaving only renormalized electron-electron interactions, whereas in the nonmagnetic LNO thin films the weak-localization term is relevant.

Controlled-intensity detection peaks in a binary joint transform correlator

In multiobject pattern recognition the height of the correlation peaks should be controlled when the power spectrum of ajoint transform correlator is binarized. In this paper a method to predetermine the value of detection peaks is demonstrated. The technique is based on a frequency-variant threshold in order to remove the intraclass terms and on a suitable factor to normalize the binary joint power spectrum. Digital simulations and experimental hybrid implementation of this method were carried out.