Advances in Monte Carlo Simulations of Nanostructured Materials

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