Atomistic Simulation of Nanostructured Materials: the Application of Monte Carlo and Molecular Dynamics

Based on the multiresolution method, which combines the continuum mechanics, kinetic Monte Carlo method and molecular dynamics method, this book studies the nanostructured materials grown by quantum-dot self- assembly, mechanical properties of strained semiconductors, and mechanical properties of carbon nanotube reinforced composites. This book covers the following three main contributions: 1). Self- organization of semiconductors InAs/GaAs in Stranski- Krastanov growth mode is studied using kinetic Monte Carlo simulations method coupled with the Green¿s function solution for the elastic strain energy distribution; 2) Utilizing the basic continuum mechanics, we present a molecular dynamic prediction for the elastic stiffness C11, C12 and C44 in strained silicon and InAs as functions of the volumetric (misfit) strain; 3). Also using MD method, the carbon nanotube reinforced Epon 862 composite is studied. The stress-strain relations and the elastic Young¿s moduli along the longitudinal direction (parallel to CNT) are simulated with the results being also compared with those from the rule-of-mixture.