Advances in Monte Carlo simulations of nanostructured materials

We discuss the application of novel Monte Carlo simulations to the study of nanostructured materials. Emphasis is given on interfacial properties and processes related to strain, disorder, and alloying. Two representative systems are investigated. We first apply a, quasiequilibrium method to unravel the composition profiles in Ge islands formed on Si(100). We show that tinder near-equilibrium conditions the profile is largely dictated by the stress field in the interior of the islands and the tendency of Ge to segregate to the surface. The second problem discussed here is a composite system of Si nanocrystals embedded in a-SiO2. By constructing realistic structural models and applying mm efficient bond-switching algorithm, Nee. obtain the equilibrium structure of the interface, and investigate its energetics, stability and disorder as a function of the nanocrystal size.