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.     

Interspecific allometry of bone dimensions: A review of the theoretical models

A fascinating problem in biological scaling is the variation of long-bone length (or diameter) Y with body mass M in mammals, birds, and other vertebrates. It turns out that Y and M are related by a power law, namely Y=Y₀M^b, where Y₀ is a constant and b is the so-called allometric exponent. The origin of these power laws is still unclear because, in general, biological laws do not follow from physical ones in a simple manner.Here we make a historical review of this subject, summarizing the main experimental papers as well as discussing the main theoretical proposals. Long-bone allometry seems to be determined by the need to resist the particular loads applied to each bone in each taxon. Experimental measurements of in vivo stresses have found that mammalian long bones are subjected mainly to compression and bending, while avian wing-bones and reptilian limb-bones suffer a high degree of torsion. A recent model, based on the hypothesis that mammalian long-bone allometry is determined by compressive and bending loads, was able elucidate several aspects of mammalian limb-bone scaling. However, an explanation for avian and reptilian long-bone allometry is still missing.     

Optical properties of in situ doped and undoped titania nanocatalysts and doped titania sol-gel nanofilms

In this paper we present spectroscopic properties of doped and undoped titanium dioxide (TiO₂) as nanofilms prepared by the sol-gel process with rhodamine 6G doping and studied by photoacoustic absorption, excitation and emission spectroscopy. The absorption spectra of TiO₂ thin films doped with rhodamine 6G at very low concentration during their preparation show two absorption bands, one at 2.3 eV attributed to molecular dimmer formation, which is responsible for the fluorescence quenching of the sample and the other at 3.0 eV attributed to TiO₂ absorption, which subsequently yields a strong emission band at 600 nm. The electronic band structure and optical properties of the rutile phase of TiO₂ are calculated employing a fully relativistic, full-potential, linearized, augmented plane-wave (FPLAPW) method within the local density approximation (LDA). Comparison of this calculation with experimental data for TiO₂ films prepared for undoped sol-gels and by sputtering is performed.     

Monte Carlo study of interfacial silicon suboxide layers and oxidation kinetics

A simple simulation scheme that simultaneously describes the growth kinetics of SiO₂ films at the nanometer scale and the SiO_x/Si interface dynamics (its extent, and spatial/temporal evolution) is presented. The simulation successfully applies to experimental data in the region above and below 10 nm, reproduces the Deal and Grove linear-parabolic law and the oxide growth rate enhancement in the very thin film regime (the so-called anomalous region). According to the simulation, the oxidation is governed mainly by two processes: (a) the formation of a transition suboxide layer and (b) its subsequent drift towards the silicon bulk. We found that it is the superposition of these two processes that produces the crossover from the anomalous oxidation region behavior to the linear-parabolic law.     

Exciton energy broadening due to interface fluctuations in ZnSe/ZnSxSe1−x strained quantum wells

The excitonic properties of a ZnSe/ZnS_xSe_1−x strained quantum well (QW) are calculated taking into account interface effects. Numerical results obtained with ZnS_0.18Se_0.82/ZnSe QWs show that graded interfaces can be responsible for a strong broadening of excitonic spectra.     

Phase growth control in low temperature PLD Co: TiO2 films by pressure

This paper reports on the structural and optical properties of Co-doped TiO₂ thin films grown onto (0001)Al₂O₃ substrates by non-reactive pulsed laser deposition (PLD) using argon as buffer gas. It is shown that by keeping constant the substrate temperature at as low as 310 °C and varying only the background gas pressure between 7 Pa and 70 Pa, it is possible to grow either epitaxial rutile or pure anatase thin films, as well as films with a mixture of both polymorphs. The optical band gaps of the films are red shifted in comparison with the values usually reported for undoped TiO₂, which is consistent with n-type doping of the TiO₂ matrix. Such band gap red shift brings the absorption edge of the Co-doped TiO₂ films into the visible region, which might favour their photocatalytic activity. Furthermore, the band gap red shift depends on the films’ phase composition, increasing with the increase of the Urbach energy for increasing rutile content.     

Gravitational collapse of a charged and radiating fluid ball in the diffusion limit

The collapse of a charged and radiating ball in the diffusion limit is studied using a method reported by Herrera and collaborators. The interior solution is matched with the exterior Reissner-Nordström-Vaidya metric to obtain a system of differential equations at the surface of the distribution, which can be integrated numerically for some set of initial data. For one model, the profiles of the physical variables are obtained at any piece of the material in terms of Schwarzschild-like coordinates.     

Two-dimensional interferogram of an exploding selenium foil using asoft X-ray laser interferometer

We have developed a soft X-ray interferometer capable of probing large high-density plasmas with micron spatial resolutions. A neon-like yttrium X-ray laser operating at 155 Å was combined with the Mach-Zehnder interferometer to obtain electron density profiles of a laser-produced exploding selenium foil plasma. The plasma was produced with one Nova laser beam using a 120-μm line focus, the same conditions used to create a selenium X-ray laser. The interferogram of the selenium plasma was obtained from an end-on perspective     

Control of Crystallization Kinetics and Study of the Thermal, Structural and Morphological Properties of an Li2O–B2O3–Al2O3 Vitreous System

A glass matrix with nominal composition 50Li₂O·45B₂O₃·5Al₂O₃ (mol%) was synthesized, and its physical properties were investigated by differential thermal analysis (DTA), X-ray diffraction (XRD), and atomic force microscopy (AFM). The glass transition temperature T _g, the crystallization-onset temperature T _x,, the crystallization peak temperatures T _c1 and T _c2, and the fusion peak temperatures T _m1 and T _m2 were determined from at least two glass matrix phases to be approximately 382, 457, 486, 574, 761, and 787?°C, respectively, at 5?°C/min heating rate. Heat treatments at 450?°C for an increasing sequence of time intervals allowed control over the amount of crystallization. Additional information on the crystallization kinetics for the LBA glass matrix was gathered from AFM images, DTA thermograms, and XRD diffractograms. The latter technique showed that LiBO₂ (ICDD-16568) and Li₃AlB₂O₆ (ICDD-51754) phases are formed in the glass?Cceramic system. Debye?CScherrer analysis of the XRD peaks revealed a competition between the evolutions of crystal phases during heat treatment. Activation energies for crystallization, obtained from theoretical models applied to the DTA data showed that the crystallization is heterogeneous. The AFM images demonstrated that this heterogeneous crystallization starts at the surface of the LBA glass matrix and identified crystal sizes in agreement with the results of the Debye?CScherrer analysis. Our study shows that thermal and structural characterization techniques can be combined with theoretical results drawn from well-tested models to offer a unified view of crystallization in a glass?Cceramics system.