Atomistic Simulation of Nanostructured Materials

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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 Inc/Gac 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 Inc 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.