The Amorphous-Crystal Interface in Silicon: a Tight-Binding Simulation

The structural features of the interface between the cystalline and amorphous phases of Si solid are studied in simulations based on a combination of empirical interatomic potentials and a nonorthogonal tight-binding model. The tight-binding Hamiltonian was created and tested for the types of structures and distortions anticipated to occur at this interface. The simulations indicate the presence of a number of interesting features near the interface. The features that may lead to crystallization upon heating include chains with some defects, most prominently dimers similar to those on the Si(001) 2x1 reconstructed free surface. Within the amorphous region order is lost over very short distances. By examining six different samples with two interfaces each, we find the energy of the amorphous-crystal interface to be 0.49 +/- 0.05 J/m^2Comment: Submitted to Phys. Rev.

On the stabilization of ion sputtered surfaces

The classical theory of ion beam sputtering predicts the instability of a flat surface to uniform ion irradiation at any incidence angle. We relax the assumption of the classical theory that the average surface erosion rate is determined by a Gaussian response function representing the effect of the collision cascade and consider the surface dynamics for other physically-motivated response functions. We show that although instability of flat surfaces at any beam angle results from all Gaussian and a wide class of non-Gaussian erosive response functions, there exist classes of modifications to the response that can have a dramatic effect. In contrast to the classical theory, these types of response render the flat surface linearly stable, while imperceptibly modifying the predicted sputter yield vs. incidence angle. We discuss the possibility that such corrections underlie recent reports of a ``window of stability'' of ion-bombarded surfaces at a range of beam angles for certain ion and surface types, and describe some characteristic aspects of pattern evolution near the transition from unstable to stable dynamics. We point out that careful analysis of the transition regime may provide valuable tests for the consistency of any theory of pattern formation on ion sputtered surfaces

Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling

X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due to the multi-configurational and spin-mixed nature of the many-electron wave function. Here, the Restricted Active Space Self-Consistent Field method including spin-orbit coupling is used to cope with this challenge and to calculate valence and core photoelectron spectra. The intensities are estimated within the frameworks of the Dyson orbital formalism and the sudden approximation. Thereby, we utilize an efficient computational algorithm that is based on a biorthonormal basis transformation. The approach is applied to the valence photoionization of the gas phase water molecule and to the core ionization spectrum of the $\text{[Fe(H}_2\text{O)}_6\text{]}^{2+}$ complex. The results show good agreement with the experimental data obtained in this work, whereas the sudden approximation demonstrates distinct deviations from experiments

Analytical and finite-element study of optimal strain distribution in various beam shapes for energy harvesting applications

Due to the increasing demand for harvesting energy from environmental vibration, for use in self-powered electronic applications, cantilever-based vibration energy harvesting has attracted great interest from various parties and become one of the most common approaches to convert redundant mechanical energy into electrical energy. As the output voltage produces from a piezoelectric material depends greatly on the geometric shape and the size of the beam, there is a need to model and compare the performance of cantilever beams of differing geometries. This paper presents the study of strain distribution in various shapes of cantilever beams, including a convex and concave edge profile elliptical beams that have been overseen in most of the prior literature. Both analytical and finite element models are derived and the resultant strain distributions in the beam are computed based on MATLAB solver and ANSYS finite element analysis tools. An optimum geometry for a vibration-based energy harvester system is verified. Lastly, experimental results comparing the power density for a triangular and rectangular piezoelectric beams are also presented to validate the finding of the study and the claim as suggested in the literature is verified

Evolution of Nanoporosity in Dealloying

Dealloying is a common corrosion process during which an alloy is "parted" by the selective dissolution of the electrochemically more active elements. This process results in the formation of a nanoporous sponge composed almost entirely of the more noble alloy constituents . Even though this morphology evolution problem has attracted considerable attention, the physics responsible for porosity evolution have remained a mystery . Here we show by experiment, lattice computer simulation, and a continuum model, that nanoporosity is due to an intrinsic dynamical pattern formation process - pores form because the more noble atoms are chemically driven to aggregate into two-dimensional clusters via a spinodal decomposition process at the solid-electrolyte interface. At the same time, the surface area continuously increases due to etching. Together, these processes evolve a characteristic length scale predicted by our continuum model. The applications potential of nanoporous metals is enormous. For instance, the high surface area of nanoporous gold made by dealloying Ag-Au can be chemically tailored, making it suitable for sensor applications, particularly in biomaterials contexts.Comment: 13 pages, PDF, incl. 4 figures. avi movies of simulations available at http://www.deas.harvard.edu/matsci/downdata/downdata.htm