Development of a classical force field for the oxidized Si surface: application to hydrophilic wafer bonding.

We have developed a classical two- and three-body interaction potential to simulate the hydroxylated, natively oxidized Si surface in contact with water solutions, based on the combination and extension of the Stillinger-Weber potential and of a potential originally developed to simulate SiO(2) polymorphs. The potential parameters are chosen to reproduce the structure, charge distribution, tensile surface stress, and interactions with single water molecules of a natively oxidized Si surface model previously obtained by means of accurate density functional theory simulations. We have applied the potential to the case of hydrophilic silicon wafer bonding at room temperature, revealing maximum room temperature work of adhesion values for natively oxidized and amorphous silica surfaces of 97 and 90 mJm(2), respectively, at a water adsorption coverage of approximately 1 ML. The difference arises from the stronger interaction of the natively oxidized surface with liquid water, resulting in a higher heat of immersion (203 vs 166 mJm(2)), and may be explained in terms of the more pronounced water structuring close to the surface in alternating layers of larger and smaller densities with respect to the liquid bulk. The computed force-displacement bonding curves may be a useful input for cohesive zone models where both the topographic details of the surfaces and the dependence of the attractive force on the initial surface separation and wetting can be taken into account.

A constitutive model for transversely isotropic foams, and its application to the indentation of balsa wood

An elastic-plastic constitutive model for transversely isotropic compressible solids (foams) has been developed. A quadratic yield surface with four parameters and one hardening function is proposed. Associated plastic flow is assumed and the yield surface evolves in a self-similar manner calibrated by the uniaxial compressive (or tensile) response of the cellular solid in the axial direction. All material constants in the model (elastic and plastic) can be determined from a combination of a total of four uniaxial and shear tests. The model is used to predict the indentation response of balsa wood to a conical indenter. For the three cone angles considered in this study, very good agreement is found between the experimental measurements and the finite element (FE) predictions of the transversely isotropic cellular solid model. On the other hand, an isotropic foam model is shown to be inadequate to capture the indentation response. © 2005 Elsevier Ltd. All rights reserved.

Monte Carlo filtering and smoothing with application to time-varying spectral estimation

We develop methods for performing filtering and smoothing in non-linear non-Gaussian dynamical models. The methods rely on a particle cloud representation of the filtering distribution which evolves through time using importance sampling and resampling ideas. In particular, novel techniques are presented for generation of random realisations from the joint smoothing distribution and for MAP estimation of the state sequence. Realisations of the smoothing distribution are generated in a forward-backward procedure, while the MAP estimation procedure can be performed in a single forward pass of the Viterbi algorithm applied to a discretised version of the state space. An application to spectral estimation for time-varying autoregressions is described.