Why H Atom Prefers the On-Top Site and Alkali Metals Favor the Middle Hollow Site on the Basal Plane of Graphite

In this work, the different adsorption properties of H and alkali metal atoms on the basal plane of graphite are studied and compared using a density functional method on the same model chemistry level. The results show that H prefers the on-top site while alkali metals favor the middle hollow site of graphite basal plane due to the unique electronic structures of H, alkali metals, and graphite. H has a higher electronegativity than carbon, preferring to form a covalent bond with C atoms, whereas alkaline metals have lower electronegativity, tending to adsorb on the highest electrostatic potential sites. During adsorption, there are more charges transferred from alkali metal to graphite than from H to graphite.

Properties of the stochastic Gross-Pitaevskii equation: finite temperature Ehrenfest relations and the optimal plane wave representation

We present Ehrenfest relations for the high temperature stochastic Gross-Pitaevskii equation description of a trapped Bose gas, including the effect of growth noise and the energy cutoff. A condition for neglecting the cutoff terms in the Ehrenfest relations is found which is more stringent than the usual validity condition of the truncated Wigner or classical field method-that all modes are highly occupied. The condition requires a small overlap of the nonlinear interaction term with the lowest energy single particle state of the noncondensate band, and gives a means to constrain dynamical artefacts arising from the energy cutoff in numerical simulations. We apply the formalism to two simple test problems: (i) simulation of the Kohn mode oscillation for a trapped Bose gas at zero temperature, and (ii) computing the equilibrium properties of a finite temperature Bose gas within the classical field method. The examples indicate ways to control the effects of the cutoff, and that there is an optimal choice of plane wave basis for a given cutoff energy. This basis gives the best reproduction of the single particle spectrum, the condensate fraction and the position and momentum densities.

Observation of crack initiation during hot tearing

While the general mechanisms of hot tearing are understood, i.e. the inability of liquid to feed imposed strain on the mushy material, work continues on improving the understanding of the mechanisms at play. A hot tear test rig that measures the temperature and load imposed on the mushy zone during solidification has been successfully used to study hot tearing. The mould has now been modified to incorporate a window above the hot spot region to allow observation of hot tear formation and growth. Combining information from visual observation with load and temperature data has led to a better understanding of the mechanism of hot tearing. Tests were carried out on an Al-0.5 wt-% Cu alloy. It was found that load development began at about 90% solid and a hot tear formed a short time later, at between 93% and 96% solid. Hot tearing started at a very low load.

Crack depths in desiccating plastic concrete

The depths of cracks in desiccating plastic concrete are estimated by considering the effects of the suction (negative pore pressure) associated with desiccation and applying five failure models derived from fracture, theories combined with theories drawn from geotechnical engineering under the assumption that plastic concrete is a frictional particulate material. The estimated crack depths vary with the depth of desiccation, the suction profile, and a small number of material parameters that depend on the model adopted and are comparatively easy to estimate accurately. Four of the models predict excessively large crack depths. The fifth, however, predicts shallower crack depths that increase with the age of the concrete and are consistent with those of analogous desiccation cracks in coal mine tailings. It thus offers a relatively robust method of estimating the depth of desiccation cracks. Confirmation of this with data for plastic concrete is clearly desirable but not possible at present.

Application of edge-to-edge matching model to understand the in-plane texture of TiSi2 (C49) thin films on (001)(Si) surface

The edge-to-edge matching model, which was originally developed for predicting crystallographic features in diffusional phase transformations in solids, has been used to understand the formation of in-plane textures in TiSi2 (C49) thin films on Si single crystal (001)si surface. The model predicts all the four previously reported orientation relationships between C49 and Si substrate based on the actual atom matching across the interface and the basic crystallographic data only. The model has strong potential to be used to develop new thin film materials. (c) 2006 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Fatigue crack propagation in a sintered 2xxx series aluminium alloy

Many potential applications for sintered aluminium are limited by the poor fatigue properties of the material. In order to increase understanding of the fatigue mechanisms in sintered aluminium, fatigue tests were carried out on a sintered 2xxx series aluminium alloy, AMB-2712. The alloy has a fatigue endurance strength of approximately 145 MPa (R = 0.1). Three regions were identified on the fatigue fracture surfaces. Region I contains the initiation site and transgranular crack propagation. When the size of the cyclic plastic zone ahead of the crack becomes comparable to the grain size, microstructural damage at the crack tip results in a transition to intergranular propagation. Region 2 mainly contains intergranularly fractured material, whilst the final fracture area makes up Region 3, in the form of dimple coalescence and intergranular failure. Transgranular fractographic features observed on fatigued specimens include fissure-type striations, cross-hatched grains, furrowed grains and grains containing step-like features. (c) 2006 Elsevier B.V. All rights reserved.

Numerical Study of Hypersonic Leeward Flow over a Blunt Nosed Delta Wing

A kinetic theory based Navier-Stokes solver has been implemented on a parallel supercomputer (Intel iPSC Touchstone Delta) to study the leeward flowfield of a blunt nosed delta wing at 30-deg incidence at hypersonic speeds (similar to the proposed HERMES aerospace plane). Computational results are presented for a series of grids for both inviscid and laminar viscous flows at Reynolds numbers of 225,000 and 2.25 million. In addition, comparisons are made between the present and two independent calculations of the some flows (by L. LeToullec and P. Guillen, and S. Menne) which were presented at the Workshop on Hypersonic Flows for Re-entry Problems, Antibes, France, 1991.

The Equilibrium Flux Method for the calculation of flows with non-equilbrium chemical reactions

The Equilibrium Flux Method [1] is a kinetic theory based finite volume method for calculating the flow of a compressible ideal gas. It is shown here that, in effect, the method solves the Euler equations with added pseudo-dissipative terms and that it is a natural upwinding scheme. The method can be easily modified so that the flow of a chemically reacting gas mixture can be calculated. Results from the method for a one-dimensional non-equilibrium reacting flow are shown to agree well with a conventional continuum solution. Results are also presented for the calculation of a plane two-dimensional flow, at hypersonic speed, of a dissociating gas around a blunt-nosed body.