Segregation effect in symmetric cellular automata model for two-lane mixed traffic

Segregation effects commonly exist in granular mixtures with difference in size, shape or density. In mixed traffic flow, slow vehicle and fast vehicle, as two types of particles, have different desired speed. We investigate the segregation along the road in mixed traffic flow by using a symmetric two-lane cellular automata model. A parameter D, which quantifies the degree of segregation, is defined. We study the density dependency of the parameter at different randomization probability. Simulation results show that segregation is more obviously in free flow region. We argue that the overtaking maneuvers have similar effect as percolation in granular flow.     

Phase diagrams of spin-1 Ising model with bilinear and quadrupolar interactions under magnetic field. Two-particle cluster approximation

The spin-1 Ising model with bilinear and quadrupolar short-range interactions under magnetic field is investigated within the two-particle cluster approximation. It is shown that for those values of the quadrupolar interaction when at zero magnetic field the system undergoes a temperature phase transition between quadrupolar and paramagnetic phases, a triple point may exist in the temperature vs. magnetic field phase diagrams, necessarily along with a critical point. It is also shown that the critical points in the temperature vs. magnetic field phase diagrams of the investigated model can be of three types.     

Signals of a Weibel instability in the melting color glass condensate

Based on our work hep-ph/0510121, we discuss further the numerical study of classical SU(2) 3+1-D Yang-Mills equations for matter produced in a high-energy heavy-ion collision. The growth of the amplitude of fluctuations as exp(Γ ) (where g ²μ is a scale arising from the saturation of gluons in the nuclear wave function) is shown to be robust over a wide range of initial amplitudes that violate boost invariance. We argue that this growth is due to a non-Abelian Weibel instability, the scale of which is set by a dynamically generated plasmon mass. We discuss the relation of Γ to the prediction from kinetic theory.     

Converged properties of clean metal surfaces by all-electron first-principles calculations

All-electron full-potential linearized augmented plane-wave calculations of the surface energy, work function, and interlayer spacings of close-packed metal surfaces are presented, in particular, for the free-electron-like metal surfaces, Mg(0 0 0 1) and Al(1 1 1), and for the transition metal surfaces, Ti(0 0 0 1), Cu(1 1 1), Pd(1 1 1), and Pt(1 1 1). We investigate the convergence of the surface energy as a function of the number of layers in the slab, using the Cu(1 1 1) surface as an example. The results show that the surface energy, as obtained using total energies of the slab and bulk from separate calculations, converges well with respect to the number of layers in the slab. Obviously, it is necessary that bulk and surface calculations are performed with the same high accuracy. Furthermore, we discuss the performance of the local-density and generalized gradient approximations for the exchange-correlation functional in describing the various surface properties.     

Coverage dependent magnetic properties of Co chain-coated carbon nanotube

Magnetic properties of Co chain-coated carbon nanotube (CNT) were investigated using a first-principles calculation. Binding energy between Co chain and CNT increased with the coverage ratio, and the adsorption of Co chains on CNT enhanced the conductance channel. Total magnetic moment of Co chains coated on CNT increased with the coverage ratio, while the magnetic moment per Co atom decreased due to spin flip of majority spin states in Co atoms. Spin polarization at the Fermi level of the Co chains was calculated to converge to that of bulk fcc Co.     

Low temperature adsorption of oxygen on reduced V2O3(0 0 0 1) surfaces

Well ordered V₂O₃(0 0 0 1) films were prepared on Au(1 1 1) and W(1 1 0) substrates. These films are terminated by a layer of vanadyl groups under typical UHV conditions. Reduction by electron bombardment may remove the oxygen atoms of the vanadyl layer, leading to a surface terminated by vanadium atoms. The interaction of oxygen with the reduced V₂O₃(0 0 0 1) surface has been studied in the temperature range from 80 to 610 K. Thermal desorption spectroscopy (TDS), infrared reflection absorption spectroscopy (IRAS), high resolution electron energy loss spectroscopy (HREELS), X-ray photoelectron spectroscopy (XPS), and density functional theory (DFT) were used to study the adsorbed oxygen species. Low temperature adsorption of oxygen on reduced V₂O₃(0 0 0 1) occurs both dissociatively and molecularly. At 90 K a negatively charged molecular oxygen species is observed. Upon annealing the adsorbed oxygen species dissociates, re-oxidizing the reduced surface by the formation of vanadyl species. Density functional theory was employed to calculate the structure and the vibrational frequencies of the O₂ species on the surface. Using both cluster and periodic models, the surface species could be identified as η²-peroxo () lying flat on surface, bonded to the surface vanadium atoms. Although the O-O vibrational normal mode involves motions almost parallel to the surface, it can be detected by infrared spectroscopy because it is connected with a change of the dipole moment perpendicular to the surface.     

Cu(1 1 1) and Cu(0 0 1) surface electronic states. Comparison between theory and experiment

Recent advances in both the experimental resolution and in the computational capabilities motivate new studies of surface properties. In particular, a detailed comparison between theoretical and experimental data is expected to provide a better insight into surface and image states. In this work we present a joint effort analyzing such features of the Cu(1 1 1) and Cu(0 0 1) surfaces. The experiments are performed by using both linear and non-linear angle-resolved photoemission. From the theoretical point of view, we make use of the Green function embedding technique within density functional theory. We are able to account for the image states by suitably modifying the effective potential in the Kohn-Sham equation and the generalized boundary conditions on the Green function. Comprehensive theoretical and experimental results on the effective mass and the binding energy of the Shockley state and the first image states are reported.     

Initial incorporation of sulfur into the Pd(1 1 1) surface: A theoretical study

Density functional theory is used to investigate the initial inclusion of sulfur into the subsurface interstitial sites of Pd(1 1 1) surface. Pure subsurface adsorption is found to be less energetically favorable than on-surface adsorption. The incorporation of sulfur into the metal becomes more favorable than continuous adsorption on the surface after a critical on-surface sulfur coverage. We find subsurface sulfur occupation to be energetically favorable after adsorption of more than half a monolayer on the surface. Occupation of subsurface sites induces a pronounced structural distortion of the Pd(1 1 1) surface. We find significant expansion of interplanar spacing between the uppermost surface metal layers and rearrangement of the S overlayer. The interplay between the energy cost due to structural distortion of Pd(1 1 1) and the energy gain due to bond formation for different structures is discussed.     

Accurate and analytical strain mapping at the surface of Ge/Si(0 0 1) islands by an improved flat-island approximation

We propose an extension of the well-known flat-island approximation in (1 + 1) dimensions which, while keeping simple analytical relations, allows one to better describe the strain field on the facets of steeper islands, and on the wetting layer between them. The results of atomistic molecular dynamics simulations using the Tersoff potential are used as a benchmark. The simple continuum approach is also shown to predict the correct trend of the strain gradients characterizing closely-spaced interacting islands, which has been recently observed to produce lateral motion of large Ge dots on Si(0 0 1).