+Fig.~\ref{fig:dc_si-s} shows the binding energies of pairs of C$_{\text{s}}$ and a Si$_{\text{i}}$ \hkl<1 1 0> DB with respect to the separation distance.
+The interaction of the defects is well approximated by a Lennard-Jones (LJ) 6-12 potential, which is used for curve fitting.
+Unable to model possible positive values of the binding energy, i.e. unfavorable configurations, located to the right of the minimum, the LJ fit should rather be thought of as a guide for the eye describing the decrease of the interaction strength, i.e. the absolute value of the binding energy, with increasing separation distance.
+The binding energy quickly drops to zero.
+The LJ fit estimates almost zero interaction already at \unit[0.6]{nm}.
+ indicating a low interaction capture radius of the defect pair.
+%As can be seen, the interaction strength, i.e. the absolute value of the binding energy, quickly drops to zero with increasing separation distance.
+%Almost zero interaction may be assumed already at distances about \unit[0.5-0.6]{nm}, indicating a low interaction capture radius of the defect pair.
+In IBS, highly energetic collisions are assumed to easily produce configurations of defects exhibiting separation distances exceeding the capture radius.
+For this reason C$_{\text{s}}$ without a Si$_{\text{i}}$ DB located within the immediate proximity, which is, thus, unable to form the thermodynamically stable C$_{\text{i}}$ \hkl<1 0 0> DB, constitutes a most likely configuration to be found in IBS.
+In particular in IBS, which constitutes a system driven far from equilibrium, respective defect configurations might exist that do not combine into the ground-state configuration.
+Thus, the existence of C$_{\text{s}}$ is very likely.
+\label{section:defects:noneq_process_01}
+
+
+% the ab initio md, where to put
+
+Similar to what was previously mentioned, configurations of C$_{\text{s}}$ and a Si$_{\text{i}}$ DB might be particularly important at higher temperatures due to the low activation energy necessary for its formation.
+At higher temperatures, the contribution of entropy to structural formation increases, which might result in a spatial separation even for defects located within the capture radius.
+Indeed, an {em ab initio} MD run at \unit[900]{$^{\circ}$C} starting from configuration \RM{1}, which -- based on the above findings -- is assumed to recombine into the ground state configuration, results in a separation of the C$_{\text{s}}$ and Si$_{\text{i}}$ DB by more than 4 neighbor distances realized in a repeated migration mechanism of annihilating and arising Si$_{\text{i}}$ DBs.
+The atomic configurations for two different points in time are shown in Fig.~\ref{fig:defects:md}.
+\begin{figure}[ht]
+\begin{center}
+\begin{minipage}{0.40\textwidth}
+\includegraphics[width=\columnwidth]{md01.eps}
+\end{minipage}
+\hspace{1cm}
+\begin{minipage}{0.40\textwidth}
+\includegraphics[width=\columnwidth]{md02.eps}\\
+\end{minipage}\\
+\begin{minipage}{0.40\textwidth}
+\begin{center}
+$t=\unit[2230]{fs}$
+\end{center}
+\end{minipage}
+\hspace{1cm}
+\begin{minipage}{0.40\textwidth}
+\begin{center}
+$t=\unit[2900]{fs}$
+\end{center}
+\end{minipage}
+\end{center}
+\caption{Atomic configurations of an ab initio molecular dynamics run at \unit[900]{$^{\circ}$C} starting from a configuration of C$_{\text{s}}$ located next to a Si$_{\text{i}}$ \hkl[1 1 0] DB (atoms 1 and 2). Equal atoms are marked by equal numbers. Bonds are drawn for substantial atoms only.}
+\label{fig:defects:md}
+\end{figure}
+Si atoms 1 and 2, which form the initial DB, occupy Si lattice sites in the final configuration while Si atom 3 is transferred from a regular lattice site into the interstitial lattice.
+These results support the above assumptions of an increased entropic contribution to structural formation involving C$_{\text{s}}$ to a greater extent.
+
+% kept for nostalgical reason!
+
+%\section{Migration in systems of combined defects}
+
+%\begin{figure}[ht]
+%\begin{center}
+%\includegraphics[width=13cm]{vasp_mig/comb_mig_3-2_vac_fullct.ps}\\[2.0cm]
+%\begin{picture}(0,0)(170,0)
+%\includegraphics[width=3cm]{vasp_mig/comb_2-1_init.eps}
+%\end{picture}
+%\begin{picture}(0,0)(80,0)
+%\includegraphics[width=3cm]{vasp_mig/comb_2-1_seq_03.eps}
+%\end{picture}
+%\begin{picture}(0,0)(-10,0)
+%\includegraphics[width=3cm]{vasp_mig/comb_2-1_seq_06.eps}
+%\end{picture}
+%\begin{picture}(0,0)(-120,0)
+%\includegraphics[width=3cm]{vasp_mig/comb_2-1_final.eps}
+%\end{picture}
+%\begin{picture}(0,0)(25,20)
+%\includegraphics[width=2.5cm]{100_arrow.eps}
+%\end{picture}
+%\begin{picture}(0,0)(230,0)
+%\includegraphics[height=2.2cm]{001_arrow.eps}
+%\end{picture}
+%\end{center}
+%\caption{Transition of the configuration of the C-Si dumbbell interstitial in combination with a vacancy created at position 2 into the configuration of substitutional carbon.}
+%\label{fig:defects:comb_mig_01}
+%\end{figure}
+%\begin{figure}[ht]
+%\begin{center}
+%\includegraphics[width=13cm]{vasp_mig/comb_mig_4-2_vac_fullct.ps}\\[1.0cm]
+%\begin{picture}(0,0)(150,0)
+%\includegraphics[width=2cm]{vasp_mig/comb_3-1_init.eps}
+%\end{picture}
+%\begin{picture}(0,0)(60,0)
+%\includegraphics[width=2cm]{vasp_mig/comb_3-1_seq_03.eps}
+%\end{picture}
+%\begin{picture}(0,0)(-45,0)
+%\includegraphics[width=2cm]{vasp_mig/comb_3-1_seq_07.eps}
+%\end{picture}
+%\begin{picture}(0,0)(-130,0)
+%\includegraphics[width=2cm]{vasp_mig/comb_3-1_final.eps}
+%\end{picture}
+%\begin{picture}(0,0)(25,20)
+%\includegraphics[width=2.5cm]{100_arrow.eps}
+%\end{picture}
+%\begin{picture}(0,0)(230,0)
+%\includegraphics[height=2.2cm]{001_arrow.eps}
+%\end{picture}
+%\end{center}
+%\caption{Transition of the configuration of the C-Si dumbbell interstitial in combination with a vacancy created at position 3 into the configuration of substitutional carbon.}
+%\label{fig:defects:comb_mig_02}
+%\end{figure}
+
+\clearpage{}
+
+\section{Applicability: Competition of \ci{} and \cs-\si{}}
+\label{section:ea_app}
+
+As has been shown, the energetically most favorable configuration of \cs{} and \si{} is obtained for \cs{} located at the neighbored lattice site along the \hkl<1 1 0> bond chain of a Si$_{\text{i}}$ \hkl<1 1 0> DB.
+However, the energy of formation is slightly higher than that of the C$_{\text{i}}$ \hkl<1 0 0> DB, which constitutes the ground state for a C impurity introduced into otherwise perfect c-Si.
+
+For a possible clarification of the controversial views on the participation of C$_{\text{s}}$ in the precipitation mechanism by classical potential simulations, test calculations need to ensure the proper description of the relative formation energies of combined structures of C$_{\text{s}}$ and Si$_{\text{i}}$ compared to C$_{\text{i}}$.
+This is particularly important since the energy of formation of C$_{\text{s}}$ is drastically underestimated by the EA potential.
+A possible occurrence of C$_{\text{s}}$ could then be attributed to a lower energy of formation of the C$_{\text{s}}$-Si$_{\text{i}}$ combination due to the low formation energy of C$_{\text{s}}$, which is obviously wrong.
+
+Since quantum-mechanical calculations reveal the Si$_{\text{i}}$ \hkl<1 1 0> DB as the ground-state configuration of Si$_{\text{i}}$ in Si, it was assumed to provide the energetically most favorable configuration in combination with C$_{\text{s}}$ in the calculations carried out in section \ref{subsection:cs-si}.
+Empirical potentials, however, predict Si$_{\text{i}}$ T to be the energetically most favorable configuration.
+Thus, investigations of the relative energies of formation of defect pairs need to include combinations of C$_{\text{s}}$ with Si$_{\text{i}}$ T.
+Results of {\em ab initio} and classical potential calculations are summarized in Table~\ref{tab:defect_combos}.
+\begin{table}[t]
+\begin{center}
+\begin{tabular}{l c c c}
+\hline
+\hline
+ & C$_{\text{i}}$ \hkl<1 0 0> & C$_{\text{s}}$ \& Si$_{\text{i}}$ \hkl<1 1 0> & C$_{\text{s}}$ \& Si$_{\text{i}}$ T\\
+\hline
+ {\textsc vasp} & 3.72 & 4.37 & 4.17$^{\text{a}}$/4.99$^{\text{b}}$/4.96$^{\text{c}}$ \\
+ {\textsc posic} & 3.88 & 4.93 & 5.25$^{\text{a}}$/5.08$^{\text{b}}$/4.43$^{\text{c}}$\\
+\hline
+\hline
+\end{tabular}
+\end{center}
+\caption{Formation energies of defect configurations of a single C impurity in otherwise perfect c-Si determined by classical potential and {\em ab initio} methods. The formation energies are given in eV. T denotes the tetrahedral and the subscripts i and s indicate the interstitial and substitutional configuration. Superscripts a, b and c denote configurations of C$_{\text{s}}$ located at the first, second and third nearest neighbored lattice site with respect to the Si$_{\text{i}}$ atom.}
+\label{tab:defect_combos}
+\end{table}
+Obviously the EA potential properly describes the relative energies of formation.
+Combined structures of C$_{\text{s}}$ and Si$_{\text{i}}$ T are energetically less favorable than the ground state C$_{\text{i}}$ \hkl<1 0 0> DB configuration.
+With increasing separation distance the energies of formation decrease.
+However, even for non-interacting defects, the energy of formation, which is then given by the sum of the formation energies of the separated defects (\unit[4.15]{eV}) is still higher than that of the C$_{\text{i}}$ \hkl<1 0 0> DB.
+Unexpectedly, the structure of a Si$_{\text{i}}$ \hkl<1 1 0> DB and a neighbored C$_{\text{s}}$, which is the most favored configuration of a C$_{\text{s}}$ and Si$_{\text{i}}$ DB according to quantum-mechanical calculations, likewise constitutes an energetically favorable configuration within the EA description, which is even preferred over the two least separated configurations of C$_{\text{s}}$ and Si$_{\text{i}}$ T.
+This is attributed to an effective reduction in strain enabled by the respective combination.
+Quantum-mechanical results reveal a more favorable energy of fomation for the C$_{\text{s}}$ and Si$_{\text{i}}$ T (a) configuration.
+However, this configuration is unstable involving a structural transition into the C$_{\text{i}}$ \hkl<1 1 0> DB interstitial, thus, not maintaining the tetrahedral Si nor the \cs{} defect.
+
+Thus, the underestimated energy of formation of C$_{\text{s}}$ within the EA calculation does not pose a serious limitation in the present context.
+Since C is introduced into a perfect Si crystal and the number of particles is conserved in simulation, the creation of C$_{\text{s}}$ is accompanied by the creation of Si$_{\text{i}}$, which is energetically less favorable than the ground state, i.e. the C$_{\text{i}}$ \hkl<1 0 0> DB configuration, for both, the EA and {\em ab initio} treatment.
+In either case, no configuration more favorable than the C$_{\text{i}}$ \hkl<1 0 0> DB has been found.
+Thus, a proper description with respect to the relative energies of formation is assumed for the EA potential.
+
+\section{Conclusions concerning the SiC conversion mechanism}
+
+The ground state configuration of a carbon interstitial in crystalline siliocn is found to be the C-Si \hkl<1 0 0> dumbbell interstitial configuration, in which the threefold coordinated carbon and silicon atom share a usual silicon lattice site.
+This supports the assumption of C-Si \hkl<1 0 0>-type dumbbel interstitial formation in the first steps of the IBS process as proposed by the precipitation model introduced in section \ref{section:assumed_prec}.
+
+Migration simulations reveal this carbon interstitial to be mobile at prevailing implantation temperatures requireing an activation energy of approximately 0.9 eV for migration as well as reorientation processes.
+This enables possible migration of the defects to form defect agglomerates as demanded by the model.
+Unfortunately classical potential simulations show tremendously overestimated migration barriers indicating a possible failure of the necessary agglomeration of such defects.
+
+Investigations of two carbon interstitials of the \hkl<1 0 0>-type and varying separations and orientations state an attractive interaction between these interstitials.
+Depending on orientation, energetically favorable configurations are found in which these two interstitials are located close together instead of the occurernce of largely separated and isolated defects.
+This is due to strain compensation enabled by the combination of such defects in certain orientations.
+For dumbbells oriented along the \hkl<1 1 0> direction and the assumption that there is the possibility of free orientation, an interaction energy proportional to the reciprocal cube of the distance in the far field regime is found.
+These findings support the assumption of the C-Si dumbbell agglomeration proposed by the precipitation model.
+
+Next to the C-Si \hkl<1 0 0> dumbbell interstitial configuration, in which the C atom is sharing a Si lattice site with the corresponding Si atom the C atom could occupy the site of the Si atom, which in turn forms a Si self-interstitial.
+Combinations of substitutional C and a \hkl<1 1 0> Si self-interstitial, which is the ground state configuration for a Si self-interstitial and, thus, assumed to be the energetically most favorable configuration for combined structures, show formation energies 0.5 eV to 1.5 eV greater than that of the C-Si \hkl<1 0 0> interstitial configuration, which remains the energetically most favorable configuration.
+However, the binding energy of substitutional C and the Si self-interstitial quickly drops to zero already for short separations indicating a low interaction capture radius.
+Thus, due to missing attractive interaction forces driving the system to form C-Si \hkl<1 0 0> dumbbell interstitial complexes substitutional C, while thermodynamically not stable, constitutes a most likely configuration occuring in IBS, a process far from equlibrium.
+
+Due to the low interaction capture radius substitutional C can be treated independently of the existence of separated Si self-interstitials.
+This should be also true for combinations of C-Si interstitials next to a vacancy and a further separated Si self-interstitial excluded from treatment, which again is a conveivable configuration in IBS.
+By combination of a \hkl<1 0 0> dumbbell with a vacancy in the absence of the Si self-interstitial it is found that the configuration of substitutional carbon occupying the vacant site is the energetically most favorable configuration.
+Low migration barriers are necessary to obtain this configuration and in contrast comparatively high activation energies necessary for the reverse process.
+Thus, carbon interstitials and vacancies located close together are assumed to end up in such a configuration in which the carbon atom is tetrahedrally coordinated and bound to four silicon atoms as expected in silicon carbide.