First-principles studies of kinetics in epitaxial growth of III–V semiconductors

We demonstrate how first-principles calculations using density-functional theory (DFT) can be applied to gain insight into the molecular processes that rule the physics of materials processing. Specifically, we study the molecular beam epitaxy (MBE) of arsenic compound semiconductors. For homoepitaxy of GaAs on GaAs (001), a growth model is presented that builds on results of DFT calculations for molecular processes on the β2-reconstructed GaAs (001) surface, including adsorption, desorption, surface diffusion, and nucleation. Kinetic Monte Carlo simulations on the basis of the calculated energetics enable us to model MBE growth of GaAs from beams of Ga and As₂ in atomistic detail. The simulations show that island nucleation is controlled by the reaction of As₂ molecules with Ga adatoms on the surface. The analysis reveals that the scaling laws of standard nucleation theory for the island density as a function of growth temperature are not applicable to GaAs epitaxy. We also discuss heteroepitaxy of InAs on GaAs (001), and report first-principles DFT calculations for In diffusion on the strained GaAs substrate. In particular, we address the effect of heteroepitaxial strain on the growth kinetics of coherently strained InAs islands. The strain field around an island is found to cause a slowing down of material transport from the substrate towards the island, and thus helps to achieve more homogeneous island sizes. Received: 2 May 2001 / Accepted: 23 July 2001 / Published online: 3 April 2002     

MO analysis of macroscopic supercurrent flow in MgB 2

We present results from an extended magneto-optical (MO) analysis of two samples cut from high-density pellets of MgB₂. The first sample was studied in order to show that no matter how large the sample is and despite the bulk granularity, the material enters into a critical state in a crystal-like fashion. The second sample was chosen for the quantitative analysis. A numerical approach based on an inverted 2D Biot-Savart model was used to calculate the current paths across the homogeneous polycrystalline bulk, as well as in the vicinity and across some morphological defects. Local current densities in the homogeneous part were estimated as a function of the applied magnetic field at different temperatures, in three regimes: below full penetration, at full penetration and above full penetration, respectively. A hypothesis of interpretation of the apparent absence of magnetic granularity inside the polycrystalline microstructure is presented. It is related to a critical state likely reached by a network of strongly coupled Josephson junctions. Received 31 May 2001 and Received in final form 5 December 2001     

Prospects for new physics observations in diffractive processes at the LHC and Tevatron

We study the double-diffractive production of various heavy systems (e.g. Higgs, dijet, and SUSY particles) at LHC and Tevatron collider energies. In each case we compute the probability that the rapidity gaps, which occur on either side of the produced system, survive the effects of soft rescattering and QCD bremsstrahlung effects. We calculate both the luminosity for different production mechanisms, and a wide variety of subprocess cross sections. The results allow numerical predictions to be readily made for the cross sections of all these processes at the LHC and the Tevatron collider. For example, we predict that the cross section for the exclusive double-diffractive production of a 120 GeV Higgs boson at the LHC is about 3 fb, and that the QCD background in the decay mode is about 4 times smaller than the Higgs signal if the experimental missing-mass resolution is 1 GeV. For completeness we also discuss production via or WW fusion. Received: 7 November 2001 / Revised version: 11 December 2001 / Published online: 25 January 2002     

The simulation of dendrite growth and partial discharges in epoxy resin

A self-consistent model of the development of dendrites and partial discharges in a dielectric solid under a variable voltage is suggested. Dendrites originate at sites with the enhanced local field strength and also where the dielectric is broken down under the action of partial discharges. The numerical simulation is used to quantitatively describe the space-time dynamics of the dendrites and partial discharges in epoxy resin for the tip-plane electrode configuration. The simulated data are compared with electrical measurements of partial discharges and with optical images of dendrite growth under the same conditions.     

Development of high-speed video cameras for Dynamic PIV

The most promising next generation Image Velocimtry (IV) is the high-speed Dynamic PIV. It requires the development of innovative high-speed video camera sensors. We started by specifying the required performance of these new sensors, for measurements in air and water flows. These criteria founded on the most recent developments in PIV algorithms and incorporate results from a large questionnaire survey of users of high-speed video cameras in Japan. The results suggest that the followings are required: (1) frame rate of 1,000,000 fps, (2) pixel count of 1,000,000 pixels, (3) frame storage capacity of 100–200 frames for tracing a single event and 10,000 frames for turbulent measurements, (4) gray levels of 4–8 bits for PTV; 12 bits for observation. Finally, we reviewed the state of the art of high-speed video-image sensors. Currently the standard parallel-readout sensors can operate at 1 Kfps with a pixel count of approximately 1 Kpixels. The In-situ Storage Image Sensor (ISIS) developed by the authors has recently achieved frame rates of 1 Mfps.     

Aspects of alpha-particle scattering and structure of the nuclear surface

The interaction of α particles above 5 MeV with a 2s-1d target is dominated by resonances. It cannot be described only in terms of a mean-field one-body potential. An analysis of the elastic α-particle scattering by ²⁸Si encourages the comprehension of the resonance states to be mainly fragments of a mixed-parity band. In the present article, the angular distributions of particles scattered by ³²S are analyzed in terms of such bands. The analysis of new data from an experiment made at Florida State University reveals the existence of states that do not belong to the above bands. This follows from a coupled-channel analysis of the elastic and inelastic (2⁺) cross sections. An α-particle structure at the nuclear surface is suggested.     

The 2D Rancieite-type manganic acid and its alkali-exchanged derivatives: Part I — Chemical characterization and thermal behavior

The 2D Rancieite type manganic acid was prepared by reduction of KMnO₄ in acidic medium. Its ion exchange behavior allows to prepare alkali derivatives. All compounds were characterized with use of a combination of X-ray diffraction, chemical analyses, TGA, magnetic measurements and spectroscopic techniques. The evolution of their chemical composition versus temperature was studied between 180 and 400 °C. It shows that the dehydration process is partly reversible in these compounds whereas the weak reduction is irreversible. The 2D Rancieite-type manganic acid is readily different from a Birnessite-type phyllomanganate, as shown by several features: the interlayer distance, the ion exchange capacity, the thermal behavior, the interlayer cation content, the manganese average oxidation state, the magnetic behavior and the IR spectrum.     

Estimation of the parameters of a bivariate distribution of Gaussian random variables that cannot be observed simultaneously

A point estimator is proposed for certain numerical characteristics of a bivariate normal distribution with parameters that cannot be observed simultaneously. Translated fromStatisticheskie Metody Otsenivaniya i Proverki Gipotez, pp. 21–28, Perm, 1990.     

Development of new dyes for use in integrated optical sensors

New chromoionophores have been developed, focused on NIR applications so that optode membranes may be used in monolithically integrated optical sensors. The wavelength of maximum absorbance has been estimated for a new model compound by the Pariser-Parr-Pople (PPP) method. Several cyanine type dyes have been tested as membrane chromoionophores. Membrane composition has been altered to overcome solubility problems. In this way, simple pH-sensitive optode membranes have been produced.