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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 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.
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