\subsection{Formation energies of C$_{\text{i}}$ and C$_{\text{s}}$-Si$_{\text{i}}$}
As has been shown in a previous study\cite{zirkelbach10b}, the energetically most favorable configuration of C$_{\text{s}}$ and Si$_{\text{i}}$ is obtained for C$_{\text{s}}$ 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.
+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.
In addition a different diffusion path is found to exhibit the lowest migration barrier.
A C$_{\text{i}}$ \hkl[0 0 -1] DB turns into the \hkl[0 0 1] configuration at the neighbored lattice site.
The transition involves the C$_{\text{i}}$ BC configuration, which, however, was found to be unstable relaxing into the C$_{\text{i}}$ \hkl<1 1 0> DB configuration.
-If the migration is considered to occur within a single step, the kinetic energy of \unit[2.2]{eV} is enough to turn the \hkl<1 0 0> DB into the BC and back into a \hkl<1 0 0> DB configuration.
+If the migration is considered to occur within a single step, the kinetic energy of \unit[2.2]{eV} is sufficient to turn the \hkl<1 0 0> DB into the BC and back into a \hkl<1 0 0> DB configuration.
If, on the other hand, a two step process is assumed, the BC configuration will most probably relax into the C$_{\text{i}}$ \hkl<1 1 0> DB configuration resulting in different relative energies of the intermediate state and the saddle point.
For the latter case a migration path, which involves a C$_{\text{i}}$ \hkl<1 1 0> DB configuration, is proposed and displayed in Fig.~\ref{fig:mig}.
\begin{figure}
Obviously, sufficient kinetic energy is provided to affected atoms that are enabled to escape the cut-off region.
Additionally, a more important structural change was observed, which is illustrated in the two shaded areas of the graph.
Obviously, the structure obtained at \unit[450]{$^{\circ}$C}, which was found to be dominated by C$_{\text{i}}$, transforms into a C$_{\text{s}}$ dominated structure with increasing temperature.
-Comparing the radial distribution at \unit[2050]{$^{\circ}$C} to the resulting bonds of C$_{\text{s}}$ in c-Si excludes any possibility of doubt.
+Comparing the radial distribution at \unit[2050]{$^{\circ}$C} to the resulting bonds of C$_{\text{s}}$ in c-Si excludes all possibility of doubt.
-The phase transformation is accompanied by an arising Si-Si peak at \unit[0.325]{nm}, which corresponds to the distance of next neighbored Si atoms along \hkl<1 1 0> bond chain with C$_{\text{s}}$ in between.
+The phase transformation is accompanied by an arising Si-Si peak at \unit[0.325]{nm}, which corresponds to the distance of next neighbored Si atoms along the \hkl<1 1 0> bond chain with C$_{\text{s}}$ in between.
Since the expected distance of these Si pairs in 3C-SiC is \unit[0.308]{nm} the existing SiC structures embedded in the c-Si host are stretched.
According to the C-C radial distribution, agglomeration of C fails to appear even for elevated temperatures, as can be seen on the total amount of C pairs within the investigated separation range, which does not change significantly.
The continuous dashed line corresponds to the distance of C$_{\text{s}}$ and a neighbored C$_{\text{i}}$ DB.
Obviously, the shift of the peak is caused by the advancing transformation of the C$_{\text{i}}$ DB into the C$_{\text{s}}$ defect.
Quite high g(r) values are obtained for distances in between the continuous dashed line and the first arrow with a solid line.
-For the most part these structures can be identified as configurations of C$_{\text{s}}$ with either another C atom that basically occupies a Si lattice site but is displaced by a Si interstitial residing in the very next surrounding or a C atom that nearly occupies a Si lattice site forming a defect other than the \hkl<1 0 0>-type with the Si atom.
+For the most part, these structures can be identified as configurations of C$_{\text{s}}$ with either another C atom that basically occupies a Si lattice site but is displaced by a Si interstitial residing in the very next surrounding or a C atom that nearly occupies a Si lattice site forming a defect other than the \hkl<1 0 0>-type with the Si atom.
Again, this is a quite promising result since the C atoms are taking the appropriate coordination as expected in 3C-SiC.
Fig.~\ref{fig:v2} displays the radial distribution for high C concentrations.
The increasingly pronounced Si-C peak at \unit[0.35]{nm} corresponds to the distance of a C and a Si atom interconnected by another Si atom.
Additionally, the C-C peak at \unit[0.31]{nm} corresponds to the distance of two C atoms bound to a central Si atom.
For both structures the C atom appears to reside on a substitutional rather than an interstitial lattice site.
-However, huge amounts of damage hampers identification.
+However, huge amounts of damage hamper identification.
The alignment of the investigated structures to the c-Si host is lost in many cases, which suggests the necessity of much more time for structural evolution to maintain the topotactic orientation of the precipitate.
\section{Summary and discussion}
-Investigations are targeted on the initially stated controversy of SiC precipitation, i.e. whether precipitation occurs abruptly after enough C$_{\text{i}}$ agglomerated or a successive agglomeration of C$_{\text{s}}$ on usual Si lattice sites (and Si$_{\text{i}}$) followed by a contraction into incoherent SiC.
+Investigations are targeted at the initially stated controversy of SiC precipitation, i.e. whether precipitation occurs abruptly after enough C$_{\text{i}}$ agglomerated or after a successive agglomeration of C$_{\text{s}}$ on usual Si lattice sites (and Si$_{\text{i}}$) followed by a contraction into incoherent SiC.
Results of a previous ab initio study on defects and defect combinations in C implanted Si\cite{zirkelbach10b} suggest C$_{\text{s}}$ to play a decisive role in the precipitation of SiC in Si.
To support previous assumptions MD simulations, which are capable of modeling the necessary amount of atoms, i.e. the precipitate and the surrounding c-Si structure, have been employed in the current study.
To compensate overestimated diffusion barriers, we performed simulations at accordingly increased temperatures.
No significant change was observed for high C concentrations.
The amorphous phase is maintained.
-Due to the incorporation of a huge amount of C into a small volume within a short period of time damage is produced, which obviously decelerates structural evolution.
+Due to the incorporation of a huge amount of C into a small volume within a short period of time, damage is produced, which obviously decelerates structural evolution.
For the low C concentrations, time scales are still too low to observe C agglomeration sufficient for SiC precipitation, which is attributed to the slow phase space propagation inherent to MD in general.
However, we observed a phase transition of the C$_{\text{i}}$-dominated into a clearly C$_{\text{s}}$-dominated structure.
The amount of substitutionally occupied C atoms increases with increasing temperature.
For the agglomeration and rearrangement of C, Si$_{\text{i}}$ is needed to turn C$_{\text{s}}$ into highly mobile C$_{\text{i}}$ again.
Since the conversion of a coherent SiC structure, i.e. C$_{\text{s}}$ occupying the Si lattice sites of one of the two fcc lattices that build up the c-Si diamond lattice, into incoherent SiC is accompanied by a reduction in volume, large amounts of strain are assumed to reside in the coherent as well as at the surface of the incoherent structure.
Si$_{\text{i}}$ serves either as a supply of Si atoms needed in the surrounding of the contracted precipitates or as an interstitial defect minimizing the emerging strain energy of a coherent precipitate.
-The latter has been directly identified in the present simulation study, i.e. structures of two C$_{\text{s}}$ atoms with one being slightly displaced by a neighbored Si$_{\text{i}}$ atom.
+The latter has been directly identified in the present simulation study, i.e. structures of two C$_{\text{s}}$ atoms and Si$_{\text{i}}$ located in the vicinity.
It is, thus, concluded that precipitation occurs by successive agglomeration of C$_{\text{s}}$ as already proposed by Nejim et~al.\cite{nejim95}.
This agrees well with a previous ab initio study on defects in C implanted Si\cite{zirkelbach10b}, which showed C$_{\text{s}}$ to occur in all probability.
projects / lectures / latex.git / blobdiff