Ultraviolet photoemission spectroscopy of hydrogen complex deactivation on InP:Zn(1 0 0) surfaces

Ultraviolet photoemission spectroscopy is used to study the kinetics of the H-Zn complex deactivation in Zn doped InP(1 0 0). Hydrogen injected into the material electronically passivates the local carrier concentration. Reverse-biased anneals of the InP under ultra-high vacuum show a dramatic change in the work function of the material with increasing temperature. Spectral features are also shown to be sensitive to sample temperature. To our knowledge, we show the first view of hydrogen retrapping at the surface using photoemission spectroscopy. A simple photoelectron threshold energy analysis shows the state of charge compensation of the material.     

New ferroelectric and antiferroelectric liquid crystalline materials containing differing numbers of lactate units

A new series of chiral liquid crystalline materials having the same rigid core containing a keto group, and various numbers of ( S )-lactate groups in the chiral segment, has been synthesized and studied. All the compounds contain a branched terminal alkyl chain derived from ( S )-2-methylbutanol. The influence of the number of lactate units on mesogenic behaviour has been studied. All the compounds show the paraelectric SmA phase and the ferroelectric SmC * phase over rather wide temperature ranges. The antiferroelectric SmC * A phase was observed for the compound possessing two lactate groups.     

Theoretical study of hydrolysis mechanism of khellin

This paper describes khellin hydrolysis mechanism using semiemperical PM3 implemented in Gaussian 03 package. The calculations show that in the presence of an acidic media, an enolate molecular ion leads directly to ω-acetokhellinone while in the basic media it leads to khellinone.     

High pressure elastic and plastic deformations of silica: In situ diamond anvil cell Raman experiments

Normal silica glass is usually referred to as low density amorphous silica as it can be converted to high density amorphous silica by a hydrostatic pressure (polyamorphic transition). In this work in situ Raman experiments are performed in a diamond anvil cell up to 18 GPa. The pressure effects on the structure of silica after successive compression decompression experiments are analyzed. The mode Grüneisen parameters corresponding to the elastic compression of high density amorphous silica are obtained and compared with those of normal silica. A reorganization of the high density amorphous silica below 3 GPa is evidenced.     

Dense amorphous packing of binary hard sphere mixtures with chemical order: The stability of a solute ordered approximant

Recently, Miracle proposed that the intermediate structure in metallic glasses could be usefully characterized as an ordered face centered cubic packing of solute-centered coordination clusters. In this paper we examine the stability of such solute ordered arrangements in binary hard sphere mixtures subject to density maximization through local particle moves.     

Specific features of the formation of submicron inclusion in Ti:sapphire

Specific features of the formation of submicron (70–300 nm) inclusions in Ti:sapphire (Al₂O₃:Ti) grown in a carbon-containing medium have been investigated. These inclusions are caused by deviation from the melt stoichiometry and are formed during the melt-crystal phase transition. These defects are submicropores containing excess aluminum and its suboxides; they can be destroyed by thermal loading of a crystal.     

Analysis of thermally induced multistable composites

This paper models the non-linear flexural response of laminates that have piecewise variation of lay-up in the planform, using finite element analysis. Attention is focused on the effects that thermal stresses have on the potential multiple shapes of a composite structure. Unsymmetric laminates may possess more than a single equilibrium configuration, and during the cool-down the solution thus bifurcates at a critical temperature. In static analyses, numerical solutions are often coaxed to converge into one or the other branch of the solution. A methodology to overcome this problem is presented. Such modelling is necessary to allow application of multistable composite within morphing aircraft structures as multistable composites could provide a viable solution for the realisation of shape-adaptable structures.     

Ductile–brittle transitions in the fracture of plastically deforming,adhesively bonded structures. Part II: Numerical studies

To enable the effective and reliable use of structural adhesive bonding in automotive applications, the cohesive properties of a joint need to be determined over a wide range of loading rates. In this paper, a strategy for determining these properties has been described and used to analyze a set of experimental results presented in a companion paper. In the particular system studied, a crack growing in a toughened quasi-static mode could make a catastrophic transition to a brittle mode of fracture. The cohesive parameters for both the toughened and brittle modes of crack growth were determined by comparing numerical predictions from cohesive-zone simulations to the results of experimental tests performed using double-cantilever beam specimens and tensile tests. The cohesive parameters were found to be essentially rate-independent for the toughened mode, but the toughness dropped by a factor of four upon a transition to the brittle mode. The results of wedge tests were used as an independent verification of the cohesive parameters, and to verify that the quasi-static properties remained rate-independent to very high crack velocities corresponding to conditions of low-velocity impact. The effects of friction, and the use of the wedge test to determine cohesive parameters, were also explored.     

Analytical formulas for the velocity field induced by an infinitely thin vortex ring

Three different analytical solutions are presented for a potential vortex ring using three different streamfunctions. Verification studies confirm that all three approaches are valid. It is found that the solution obtained using the Biot–Savart law is the most efficient method due to its simplicity. It is shown that all analytical results are accurate to within machine accuracy and sample calculations are included. Copyright © 2004 John Wiley & Sons, Ltd.     

Simulation of single‐ and two‐phase flows on sliding unstructured meshes using finite volume method

The paper presents an efficient finite volume method for unstructured grids with rotating sliding parts composed of arbitrary polyhedral elements for both single‐ and two‐phase flows. Mathematical model used in computations is based on the ensemble averaged conservation equations. These equations are solved for each phase and in case of single‐phase flow reduce to the transient Reynolds‐averaged Navier–Stokes (TRANS) equations. Transient flow induced by rotating impellers is thus resolved in time. The use of unstructured grids allows an easy and flexible meshing for the entire flow domain. Polyhedral cell volumes are created on the arbitrary mesh interface placed between rotating and static parts. Cells within the rotating parts move each time step and the new faces are created on the arbitrary interfaces only, while the rest of the domain remain ‘topologically’ unchanged. Implicit discretization scheme allows a wide range of time‐step sizes, which further reduce the computational effort. Special attention is given to the interpolation practices used for the reconstruction of the face quantities. Mass fluxes are recalculated at the beginning of each time step by using an interpolation scheme, which enhances the coupling between the pressure and velocity fields. The model has been implemented into the commercially available CFD code AVL SWIFT (AVL AST, SWIFT Manual 3.1, AVL List GmbH, Graz, Austria, 2002). Single‐phase flow in a mixing vessel stirred by a six‐bladed Rushton‐type turbine and two‐phase flow in aerated stirred vessel with the four‐blade Rushton impeller are simulated. The results are compared with the available experimental data, and good agreement is observed. The proposed algorithm is proved to be both stable and accurate for single‐phase as well as for the two‐phase flows calculations. Copyright 2004 John Wiley & Sons, Ltd.