Abstract
We propose a concurrently coupled hybrid molecular dynamics (MD) and kinetic Monte Carlo (KMC) algorithm to simulate the motion of grain boundaries between fcc and hcp islands during epitaxial growth on a fcc (111) surface. The method combines MD and KMC in an adaptive spatial domain decomposition, so that near the grain boundary, atoms are treated using MD but away from the boundary atoms are simulated by KMC. The method allows the grain boundary to interact with structures that form on spatial scales significantly larger than that of the MD domain but with a negligible increase in computational cost.
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