Finding polymorphic structures during vicinal surface growth |
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Authors: | MH Radke de Cuba H Emmerich S Gemming |
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Institution: | (1) Computational Materials Engineering, Center for Computational Engineering Science, Institute of Minerals Engineering, RWTH Aachen University, Mauerstrasse 5, 52064 Aachen, Germany;(2) Institute of Ion-Beam Physics and Materials Research, P.O. Box 510119, FZ Dresden-Rossendorf, 01314 Dresden, Germany |
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Abstract: | A hybrid scheme is developed to describe vicinal surface growth during epitaxy on two different time and
length scales. For this purpose this algorithm combines two modules based on a continuum and an atomistic approach.
The continuum module is realized by a phase-field-model which traces back to the Burton–Cabrera–Frank theory, the
atomistic module is based on the anisotropic Ising model which is mapped onto a lattice-gas model. The latter provides thermal
density fluctuations resulting in adatom clustering. With increasing temperature the probability for island nucleation on
the
terraces decreases according to 1-p where p is an Arrhenius-type activation probability which prevents clusters from becoming
islands. Within this framework it is possible to find the transition from a rough surface at low temperatures to an evenly
stepped
surface at high temperatures where slight step meandering is observed. Furthermore two competing mechanisms of step bunching
are
investigated within this scale bridging algorithm: alternating anisotropic diffusion and different Ehrlich–Schwoebel barriers
at
the step edges. It is shown that a simulation of step bunching displaying the full variety of phenomena observed in experiments
can only be achieved by the consideration of different time and length scales. |
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Keywords: | |
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