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Multiscale Kinetic Monte-Carlo for Simulating Epitaxial Growth

J. P. DeVita·L. M. Sander·P. Smereka
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Abstract

We present a fast Monte-Carlo algorithm for simulating epitaxial surface growth, based on the continuous-time Monte-Carlo algorithm of Bortz, Kalos and Lebowitz. When simulating realistic growth regimes, much computational time is consumed by the relatively fast dynamics of the adatoms. Continuum and continuum-discrete hybrid methods have been developed to approach this issue; however in many situations, the density of adatoms is too low to efficiently and accurately simulate as a continuum. To solve the problem of fast adatom dynamics, we allow adatoms to take larger steps, effectively reducing the number of transitions required. We achieve nearly a factor of ten speed up, for growth at moderate temperatures and large D/F.

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J. P. DeVita, L. M. Sander, P. Smereka. 2005-08-31. Multiscale Kinetic Monte-Carlo for Simulating Epitaxial Growth. https://doi.org/10.1103/physrevb.72.205421

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