+Figures \ref{fig:defects:comb_db_04} and \ref{fig:defects:comb_db_05} show relaxed structures of substitutional carbon in combination with the \hkl<0 0 -1> dumbbell for several positions.
+In figure \ref{fig:defects:comb_db_04} positions 1 (a)), 3 (b)) and 5 (c)) are displayed.
+A substituted carbon atom at position 5 results in an energetically extremely unfavorable configuration.
+Both carbon atoms, the substitutional and the dumbbell atom, pull silicon atom number 1 towards their own location regarding the \hkl<1 1 0> direction.
+Due to this a large amount of tensile strain energy is needed, which explains the high positive value of 0.49 eV.
+The lowest binding energy is observed for a substitutional carbon atom inserted at position 3.
+The substitutional carbon atom is located above the dumbbell substituting a silicon atom which would usually be bound to and displaced along \hkl<0 0 1> and \hkl<1 1 0> by the silicon dumbbell atom.
+In contrast to the previous configuration strain compensation occurs resulting in a binding energy as low as -0.93 eV.
+Substitutional carbon at position 2 and 4, visualized in figure \ref{fig:defects:comb_db_05}, is located below the initial dumbbell.
+Silicon atom number 1, which is bound to the interstitial carbon atom is displaced along \hkl<0 0 -1> and \hkl<-1 -1 0>.
+In case a) only the first displacement is compensated by the substitutional carbon atom.
+This results in a somewhat higher binding energy of -0.51 eV.
+The binding energy gets even higher in case b) ($E_{\text{b}}=-0.15\text{ eV}$), in which the substitutional carbon is located further away from the initial dumbbell.
+In both cases, silicon atom number 1 is displaced in such a way, that the bond to silicon atom number 5 vanishes.
+In case of \ref{fig:defects:comb_db_04} a) the carbon atoms form a bond with a distance of 1.5 \AA, which is close to the C-C distance expected in diamond or graphit.
+Both carbon atoms are highly attracted by each other resulting in large displacements and high strain energy in the surrounding.
+A binding energy of 0.26 eV is observed.
+Substitutional carbon at positions 2, 3 and 4 are the energetically most favorable configurations and constitute promising starting points for SiC precipitation.
+On the one hand, C-C distances around 3.1 \AA{} exist for substitution positions 2 and 3, which are close to the C-C distance expected in silicon carbide.
+On the other hand stretched silicon carbide is obtained by the transition of the silicon dumbbell atom into a silicon self-interstitial located somewhere in the silicon host matrix and the transition of the carbon dumbbell atom into another substitutional atom occupying the dumbbell lattice site.
+
+\begin{figure}[t!h!]
+\begin{center}
+\begin{minipage}[t]{7cm}
+a) \underline{Pos: 2, $E_{\text{b}}=-0.59\text{ eV}$}
+\begin{center}
+\includegraphics[width=6.0cm]{00-1dc/0-59.eps}
+\end{center}
+\end{minipage}
+\begin{minipage}[t]{7cm}
+b) \underline{Pos: 3, $E_{\text{b}}=-3.14\text{ eV}$}
+\begin{center}
+\includegraphics[width=6.0cm]{00-1dc/3-14.eps}
+\end{center}
+\end{minipage}\\[0.2cm]
+\begin{minipage}[t]{7cm}
+c) \underline{Pos: 4, $E_{\text{b}}=-0.54\text{ eV}$}
+\begin{center}
+\includegraphics[width=6.0cm]{00-1dc/0-54.eps}
+\end{center}
+\end{minipage}
+\begin{minipage}[t]{7cm}
+d) \underline{Pos: 5, $E_{\text{b}}=-0.50\text{ eV}$}
+\begin{center}
+\includegraphics[width=6.0cm]{00-1dc/0-50.eps}
+\end{center}
+\end{minipage}
+\end{center}
+\caption{Relaxed structures of defect complexes obtained by creating vacancies at positions 2 (a)), 3 (b)), 4 (c)) and 5 (d)).}
+\label{fig:defects:comb_db_06}
+\end{figure}
+Figure \ref{fig:defects:comb_db_06} displays relaxed structures of vacancies in combination with the \hkl<0 0 -1> dumbbell interstital.
+The creation of a vacancy at position 1 results in a configuration of substitutional carbon on a silicon lattice site and no other remaining defects.
+The carbon dumbbell atom moves to position 1 where the vacancy is created and the silicon dumbbell atom recaptures the dumbbell lattice site.
+With a binding energy of -5.39 eV, this is the energetically most favorable configuration observed.
+A great amount of strain energy is reduced by removing the silicon atom at position 3, which is illustrated in figure \ref{fig:defects:comb_db_06} b).
+The dumbbell structure shifts towards the position of the vacancy which replaces the silicon atom usually bound to and at the same time strained by the silicon dumbbell atom.
+Due to the displacement into the \hkl<1 -1 0> direction the bond of the dumbbell silicon atom to the silicon atom on the top left breaks and instead forms a bond to the silicon atom located in \hkl<1 -1 1> direction which is not shown in the figure.
+A binding energy of -3.14 eV is obtained for this structure composing another energetically favorable configuration.
+A vacancy ctreated at position 2 enables a relaxation of the silicon atom number 1 mainly in \hkl<0 0 -1> direction.
+The bond to silicon atom number 5 breaks.
+Hence, the silicon dumbbell atom is not only displaced along \hkl<0 0 -1> but also and to a greater extent in \hkl<1 1 0> direction.
+The carbon atom is slightly displaced in \hkl<0 1 -1> direction.
+A binding energy of -0.59 eV indicates the occurrence of much less strain reduction compared to that in the latter configuration.
+Evidently this is due to a smaller displacement of silicon atom number 1, which would be directly bound to the replaced silicon atom at position 2.
+In the case of a vacancy created at position 4, even a slightly higher binding energy of -0.54 eV is observed, while the silicon atom at the bottom left, which is bound to the carbon dumbbell atom, is vastly displaced along \hkl<1 0 -1>.
+However the displacement of the carbon atom along \hkl<0 0 -1> is less than it is in the preceding configuration.
+Although expected due to the symmetric initial configuration silicon atom number 1 is not displaced correspondingly and also the silicon dumbbell atom is displaced to a greater extent in \hkl<-1 0 0> than in \hkl<0 -1 0> direction.
+The symmetric configuration is, thus, assumed to constitute a local maximum, which is driven into the present state by the conjugate gradient method used for relaxation.
+Figure \ref{fig:defects:comb_db_06} d) shows the relaxed structure of a vacancy created at position 5.
+The silicon dumbbell atom is largely displaced along \hkl<1 1 0> and somewaht less along \hkl<0 0 -1>, which corresponds to the direction towards the vacancy.
+The silicon dumbbell atom approaches silicon number 1.
+Indeed a non-zero charge density is observed inbetween these two atoms exhibiting a cylinder-like shape superposed with the charge density known from the dumbbell itself.
+Strain reduced by this huge displacement is partially absorbed by tensile strain on silicon atom number 1 originating from attractive forces of the carbon atom and the vacancy.
+A binding energy of -0.50 eV is observed.
+{\color{red}Todo: Jahn-Teller distortion (vacancy) $\rightarrow$ actually three possibilities. Due to the initial defect, symmetries are broken. The system should have relaxed into the minumum energy configuration!?}
+
+\subsection{Combinations of Si self-interstitials and substitutional carbon}
+
+So far the C-Si \hkl<1 0 0> interstitial was found to be the energetically most favorable configuration.
+In fact substitutional C exhibits a configuration more than 3 eV lower in formation energy, however, the configuration does not account for the accompanying Si self-interstitial that is generated once a C atom occupies the site of a Si atom.
+With regard to the IBS process, in which highly energetic C atoms enter the Si target being able to kick out Si atoms from their lattice sites, such configurations are absolutely conceivable and a significant role for the precipitation process might be attributed to them.
+Thus, combinations of substitutional C and an additional Si self-interstitial are examined in the following.
+The ground state of a single Si self-interstitial was found to be the Si \hkl<1 1 0> self-interstitial configuration.
+For the follwoing study the same type of self-interstitial is assumed to provide the energetically most favorable configuration in combination with substitutional C.
+
+\begin{table}[ht!]
+\begin{center}
+\begin{tabular}{l c c c c c c}
+\hline
+\hline
+C$_{\text{sub}}$ & \hkl<1 1 0> & \hkl<-1 1 0> & \hkl<0 1 1> & \hkl<0 -1 1> &
+ \hkl<1 0 1> & \hkl<-1 0 1> \\
+\hline
+1 & \RM{1} & \RM{3} & \RM{3} & \RM{1} & \RM{3} & \RM{1} \\
+2 & \RM{2} & A & A & \RM{2} & C & \RM{5} \\
+3 & \RM{3} & \RM{1} & \RM{3} & \RM{1} & \RM{1} & \RM{3} \\
+4 & \RM{4} & B & D & E & E & D \\
+5 & \RM{5} & C & A & \RM{2} & A & \RM{2} \\
+\hline
+\hline
+\end{tabular}
+\end{center}
+\caption{Equivalent configurations of \hkl<1 1 0>-type Si self-interstitials created at position I of figure \ref{fig:defects:pos_of_comb} and substitutional C created at positions 1 to 5.}
+\label{tab:defects:comb_csub_si110}
+\end{table}
+\begin{table}[ht!]
+\begin{center}
+\begin{tabular}{l c c c c c c c c c c}
+\hline
+\hline
+Conf & \RM{1} & \RM{2} & \RM{3} & \RM{4} & \RM{5} & A & B & C & D & E \\
+\hline
+$E_{\text{f}}$ [eV]& 4.37 & 5.26 & 5.57 & 5.37 & 5.12 & 5.10 & 5.32 & 5.28 & 5.39 & 5.32 \\
+$E_{\text{b}}$ [eV] & -0.97 & -0.08 & 0.22 & -0.02 & -0.23 & -0.25 & -0.02 & -0.06 & 0.05 & -0.03 \\
+$r$ [nm] & 0.292 & 0.394 & 0.241 & 0.453 & 0.407 & 0.408 & 0.452 & 0.392 & 0.456 & 0.453\\
+\hline
+\hline
+\end{tabular}
+\end{center}
+\caption{Formation $E_{\text{f}}$ and binding $E_{\text{b}}$ energies in eV of the combinational substitutional C and Si self-interstitial configurations as defined in table \ref{tab:defects:comb_csub_si110}.}
+\label{tab:defects:comb_csub_si110_energy}
+\end{table}
+Table \ref{tab:defects:comb_csub_si110} shows equivalent configurations of \hkl<1 1 0>-type Si self-interstitials and substitutional C.
+The notation of figure \ref{fig:defects:pos_of_comb} is used with the six possible Si self-interstitials created at the usual C-Si dumbbell position.
+Substitutional C is created at positions 1 to 5.
+Resulting formation and binding energies of the relaxed structures are listed in table \ref{tab:defects:comb_csub_si110_energy}.
+In addition the separation distance of the ssubstitutional C atom and the Si \hkl<1 1 0> dumbbell interstitial, which is defined to reside at $\frac{a_{\text{Si}}}{4} \hkl<1 1 1>$ is given.
+In total 10 different configurations exist within the investigated range.
+
+\begin{figure}[th!]
+\begin{center}
+\includegraphics[width=12cm]{c_sub_si110.ps}
+\end{center}
+\caption[Binding energy of combinations of a substitutional C and a Si \hkl<1 1 0> dumbbell self-interstitial with respect to the separation distance.]{Binding energy of combinations of a substitutional C and a Si \hkl<1 1 0> dumbbell self-interstitial with respect to the separation distance. The binding energy of the defect pair is well approximated by a Lennard-Jones 6-12 potential, which is used for curve fitting.}
+\label{fig:defects:csub_si110}
+\end{figure}
+According to the formation energies none of the investigated structures is energetically preferred over the C-Si \hkl<1 0 0> dumbbell interstitial, which exhibits a formation energy of 3.88 eV.
+Further separated defects are assumed to approximate the sum of the formation energies of the isolated single defects.
+This is affirmed by the plot of the binding energies with respect to the separation distance in figure \ref{fig:defects:csub_si110} approximating zero with increasing distance.
+Thus, the C-Si \hkl<1 0 0> dumbbell structure remains the ground state configuration of a C interstitial in c-Si with a constant number of Si atoms.
+
+{\color{blue}
+However the binding energy quickly drops to zero with respect to the distance, which is reinforced by the Lennard-Jones fit estimating almost zero interaction energy already at 0.6 nm.
+This indicates a possibly low interaction capture radius of the defect pair.
+Highly energetic collisions in the IBS process might result in separations of these defects exceeding the capture radius.
+For this reason situations most likely occur in which the configuration of substitutional C can be considered without a nearby interacting Si self-interstitial and, thus, unable to form a thermodynamically more stable C-Si \hkl<1 0 0> dumbbell configuration.
+}
+\label{section:defects:noneq_process_01}
+
+The energetically most favorable configuration of the combined structures is the one with the substitutional C atom located next to the \hkl<1 1 0> interstitial along the \hkl<1 1 0> direction (configuration \RM{1}).
+Compressive stress along the \hkl<1 1 0> direction originating from the Si \hkl<1 1 0> self-intesrtitial is partially compensated by tensile stress resulting from substitutional C occupying the neighboured Si lattice site.
+In the same way the energetically most unfavorable configuration can be explained, which is configuration \RM{3}.
+The substitutional C is located next to the lattice site shared by the \hkl<1 1 0> Si self-interstitial along the \hkl<1 -1 0> direction.
+Thus, the compressive stress along \hkl<1 1 0> of the Si \hkl<1 1 0> interstitial is not compensated but intensified by the tensile stress of the substitutional C atom, which is no longer loacted along the direction of stress.
+
+{\color{red}Todo: Erhart/Albe calc for most and less favorable configuration!}
+
+{\color{red}Todo: Mig of C-Si DB conf to or from C sub + Si 110 in progress.}
+
+{\color{red}Todo: Mig of Si DB located next to a C sub (also by MD!).}
+
+\section{Migration in systems of combined defects}
+
+As already pointed out in the previous section energetic carbon atoms may kick out silicon atoms from their lattice sites during carbon implantation into crystalline silicon.
+However configurations might arise in which C atoms do not already occupy the vacant site but instead form a C interstitial next to the vacancy.
+These combinations have been investigated shortly before in the very end of section \ref{subsection:defects:c-si_comb}.
+In the absence of the Si self-interstitial the energetically most favorable configuration is the configuration of a substitutional carbon atom, that is the carbon atom occupying the vacant site.
+In addition, it is a conceivable configuration the system might experience during the silicon carbide precipitation process.
+Energies needed to overcome the migration barrier of the transformation into this configuration enable predictions concerning the feasibility of a silicon carbide conversion mechanism derived from these microscopic processes.
+This is especially important for the case, in which the vacancy is created at position 3, as displayed in figure \ref{fig:defects:comb_db_06} b).
+Due to the low binding energy this configuration might constitute a trap, which it is hard to escape from.
+However, migration simulations show that only a low amount of energy is necessary to transform the system into the energetically most favorable configuration.
+\begin{figure}[!t!h]
+\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}[!t!h]
+\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}
+Figure \ref{fig:defects:comb_mig_01} and \ref{fig:defects:comb_mig_02} show the migration barriers and structures for transitions of the vacancy-interstitial configurations examined in figure \ref{fig:defects:comb_db_06} a) and b) into a configuration of substitutional carbon.
+If the vacancy is created at position 1 the system will end up in a configuration of substitutional C anyways.
+
+In the first case the focus is on the migration of silicon atom number 1 towards the vacant site created at position 2 while the carbon atom substitutes the site of the migrating silicon atom.
+An energy of 0.6 eV necessary to overcome the migration barrier is found.
+This energy is low enough to constitute a feasible mechanism in SiC precipitation.
+To reverse this process 5.4 eV are needed, which make this mechanism very unprobable.
+The migration path is best described by the reverse process.
+Starting at 100 \% energy is needed to break the bonds of silicon atom 1 to its neighboured silicon atoms and that of the carbon atom to silicon atom number 5.
+At a displacement of 60 \% these bonds are broken.
+Due to this and due to the formation of new bonds, that is the bond of silicon atom number 1 to silicon atom number 5 and the bond of the carbon atom to its siliocn neighbour in the bottom left, a less steep increase of free energy is observed.
+At a displacement of approximately 30 \% the bond of silicon atom number 1 to the just recently created siliocn atom is broken up again, which explains the repeated boost in energy.
+Finally the system gains energy relaxing into the configuration of zero displacement.
+{\color{red}Todo: Direct migration of C in progress.}
+
+Due to the low binding energy observed, the configuration of the vacancy created at position 3 is assumed to be stable against transition.
+However, a relatively simple migration path exists, which intuitively seems to be a low energy process.
+The migration path and the corresponding differences in free energy are displayed in figure \ref{fig:defects:comb_mig_02}.
+In fact, migration simulations yield a barrier as low as 0.1 eV.
+This energy is needed to tilt the dumbbell as the displayed structure at 30 \% displacement shows.
+Once this barrier is overcome, the carbon atom forms a bond to the top left silicon atom and the interstitial silicon atom capturing the vacant site is forming new tetrahedral bonds to its neighboured silicon atoms.
+These new bonds and the relaxation into the substitutional carbon configuration are responsible for the gain in free energy.
+For the reverse process approximately 2.4 eV are needed, which is 24 times higher than the forward process.
+Thus, substitutional carbon is assumed to be stable in contrast to the C-Si dumbbell interstitial located next to a vacancy.
+
+\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.
+
+While first results support the proposed precipitation model the latter suggest the formation of silicon carbide by succesive creation of substitutional carbon instead of the agglomeration of C-Si dumbbell interstitials followed by an abrupt transition.
+Prevailing conditions in the IBS process at elevated temperatures and the fact that IBS is a nonequilibrium process reinforce the possibility of formation of substitutional C instead of the thermodynamically stable C-Si dumbbell interstitials predicted by simulations at zero Kelvin.
+\label{section:defects:noneq_process_02}
+
+{\color{blue}
+In addition, there are experimental findings, which might be exploited to reinforce the non-validity of the proposed precipitation model.
+High resolution TEM shows equal orientation of \hkl(h k l) planes of the c-Si host matrix and the 3C-SiC precipitate.
+Formation of 3C-SiC realized by successive formation of substitutional C, in which the atoms belonging to one of the two fcc lattices are substituted by C atoms perfectly conserves the \hkl(h k l) planes of the initial c-Si diamond lattice.
+Silicon self-interstitials consecutively created to the same degree are able to diffuse into the c-Si host one after another.
+Investigated combinations of C interstitials, however, result in distorted configurations, in which C atoms, which at some point will form SiC, are no longer aligned to the host.
+It is easily understandable that the mismatch in alignement will increase with increasing defect density.
+In addition, the amount of Si self-interstitials equal to the amount of agglomerated C atoms would be released all of a sudden probably not being able to diffuse into the c-Si host matrix without damaging the Si surrounding or the precipitate itself.
+In addition, IBS results in the formation of the cubic polytype of SiC only.
+As this result conforms well with the model of precipitation by substitutional C there is no obvious reason why hexagonal polytypes should not be able to form or an equal alignement would be mandatory assuming the model of precipitation by C-Si dumbbell agglomeration.
+}