Abstract
Original approaches are presented for elucidating a microscopic mechanism of surface atomic diffusion and simulating the heteroepitaxial nanostructure growth on substrates with a complex relief. Using the molecular dynamics method, the energy surface of a pit-patterned Si substrate is mapped out and the conditions for the nucleation of more than one Ge island in a pit are established. A Monte Carlo model is developed that reproduces the Ge growth on Si with regard to elastic effects in a heterosystem. By the example of this Monte Carlo model, it is demonstrated how to reduce the calculation time by optimizing the description of the crystal lattice state in computer cache memory and by using parallel algorithms for working on a computer cluster.
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