1. Fast Kinetic Monte Carlo Simulation of Strained Heteroepitaxy in Three Dimensions
- Author
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Leonard M. Sander, M. T. Lung, and Chi Hang Lam
- Subjects
Monte Carlo method ,FOS: Physical sciences ,02 engineering and technology ,01 natural sciences ,Boundary values ,Theoretical Computer Science ,Lattice (order) ,0103 physical sciences ,Statistical physics ,Kinetic Monte Carlo ,Elasticity (economics) ,Thin film ,010306 general physics ,Condensed Matter - Statistical Mechanics ,Mathematics ,Surface diffusion ,Condensed Matter - Materials Science ,Numerical Analysis ,Statistical Mechanics (cond-mat.stat-mech) ,Applied Mathematics ,General Engineering ,Materials Science (cond-mat.mtrl-sci) ,021001 nanoscience & nanotechnology ,Rotation formalisms in three dimensions ,Computational Mathematics ,Computational Theory and Mathematics ,0210 nano-technology ,Software - Abstract
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., 10 pages, 4 figures, submitted to Proceedings of Barrett Lectures 2007, Journal of Scientific Computing
- Published
- 2008
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