{\bf Limitations related to the short range potential}\\[0.2cm]
Cut-off function limits interaction to next neighbours\\
-$\Rightarrow$ Overestimated unphysical high forces of next neighbours
- (factor: 2.4--3.4)
+$\Rightarrow$ Overestimated diffusion barrier (factor: 2.4--3.4)
\vspace{1.4cm}
\item Low T $\rightarrow$ C-Si \hkl<1 0 0> dumbbell dominated structure
\item High T $\rightarrow$ C$_{\text{sub}}$ dominated structure
\item High T necessary to simulate IBS conditions (far from equilibrium)
- \item Increased participation of \cs{} in the precipitation process
+ \item \cs{} involved in the precipitation process at elevated temperatures
\item \si{}: vehicle to form \cs{} \& supply of Si \& stress compensation
(stretched SiC, interface)
\end{itemize}
\begin{center}
{\color{blue}\bf
-\framebox{Precipitation by successive agglomeration of \cs{}}
+\framebox{IBS: 3C-SiC precipitation occurs by successive agglomeration of \cs{}}
}
\end{center}
turning to the high C concentration simulations, i.e. the v1 and v2 simulation,
a high amount of strongly bound C-C bonds
-as in graphite or diamond are observed.
-an increased defect and damage density is obtained,
-which makes it hard to categorize and trace defect arrangements.
-only short range orde is observed.
+as in graphite or diamond is observed.
+due to increased defect and damage densities
+defect arrangemnets are hard to categorize and trace.
+only short range order is observed.
and, indeed, comparing to other distribution data, an amorphous SiC-like
phase is obtained.
to conclude, stretched coherent structures of SiC embedded in the Si host
are directly observed.
-therefore, an increased participation of Cs is suggested
-for implantations at elevated temperatures,
-which simulate the conditions prevalent in ibs that deviate the system
-from thermodynamic equilibrium enabling Ci to turn into Cs.
+therefore, it is concluded that Cs is extensively involved
+in the precipitation process for implantations at elevated temperatures.
the emission of Si_i serves several needs:
as a vehicle to rearrange the Cs,
in the precipitation process.
moreover, high temperatures are necessary to model ibs conditions,
which are far from equilibrium.
+the high temperatures deviate the system from thermodynamic equilibrium
+enabling Ci to turn into Cs.
slide 27
to summarize and conclude ...
+defect structures were described by both methods.
+the interstitial carbon mmigration path was identified.
+it turned out that the the diffusion barrier is drastically overestimated
+within the ea description.
+
+combinations of defects were investigated by first principles methods.
+the agglomeration of point defects is energetically favorable.
+however, substitutional carbon arises in all probability.
+even transitions from the ground state are very likely to occur.
+
+concerning the precipitation simulations, the problem of the potential
+enhanced slow phase space propagation was discussed.
+it was found that low and high temperatures result in structures
+dominated by interstitial and substitutional defects respectively.
+comparing with experiment, it is concluded,
+that high temperatures are necessary to model ibs conditions.
+it was concluded that Cs is involved in the precipitation process
+at elevated temperatures.
+the role of the Si_i was outlined and in one case directly observed
+in simulation.
slide 28