The intention of this work is to contribute to the understanding of C in Si by means of atomistic simulations targeted on the task to elucidate the SiC conversion mechanism in silicon.
The outline of this work is as follows:
-In chapter \ref{chapter:sic_rev} a review of the Si/C compound is given including the very central discussion on two controversial precipitation mechanisms present in literature in section \ref{section:assumed_prec}.
+In chapter \ref{chapter:sic_rev} a review of the Si/C compound is given, including the very central discussion on two controversial precipitation mechanisms present in literature in section \ref{section:assumed_prec}.
Chapter \ref{chapter:basics} introduces some basics and internals of the utilized atomistic simulations as well as special methods of application.
Details of the simulation and associated test calculations are presented in chapter \ref{chapter:simulation}.
In chapter \ref{chapter:defects} results of investigations of single defect configurations, structures of combinations of two individual defects as well as some selected diffusion pathways in silicon are shown.
These allow to draw conclusions with respect to the SiC precipitation mechanism in Si.
More complex systems aiming to model the transformation of C incorporated in bulk Si into a SiC nucleus are examined in chapter \ref{chapter:md}.
-Finally a summary and concluding remarks are given in chapter \ref{chapter:summary}.
+Finally, a summary and concluding remarks are given in chapter \ref{chapter:summary}.
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