Fast kinetic Monte Carlo simulation of strained heteroepitaxy in three dimensions

Details Fast kinetic Monte Carlo simulation of strained heteroepitaxy in three dimensions Fast kinetic Monte Carlo simulation of strained heteroepitaxy in three dimensions

2008-02-28

arxiv.org/abs/0802.4133v1

Physics

Condensed Matter

Statistical Mechanics

10 pages, 4 figures, submitted to Proceedings of Barrett Lectures 2007, Journal of Scientific Computing

Scientific paper

Accelerated algorithms for simulating the morphological evolution of strained heteroeptiaxy based on a ball and spring lattice model in three dimensions are explained. We derive exact Green's function formalisms for boundary values in the associated lattice elasticity problems. The computational efficiency is further enhanced by using a superparticle surface coarsening approximation. Atomic hoppings simulating surface diffusion are sampled using a multi-step acceptance-rejection algorithm. It utilizes quick estimates of the atomic elastic energies from extensively tabulated values modulated by the local strain. A parameter controls the compromise between accuracy and efficiency of the acceptance-rejection algorithm.

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