MD simulations at temperatures used in IBS resulted in structures that were dominated by the C$_{\text{i}}$ \hkl<1 0 0> DB and its combinations if C is inserted into the total volume.
Incoorporation into volmes $V_2$ and $V_3$ led to an amorphous SiC-like structure within the respective volume.
-To ensure correct diffusion behavior simulations at elevated temperatures have been performed.
-Although ...
+To compensate overestimated diffusion barriers we performed simulations at elevated temperatures.
+TOOD: High C conc simulations ... then low:
+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 tranisiton 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.
+Entropic contributions are assumed to be responsible for these structures that deviate from the ground state at 0 K.
+Indeed, in a previous ab initio MD simulation\cite{zirkelbach10b} performed at \unit[900]{$^{\text{C}}$} we observed the departing of a Si$_{\text{i}}$ \hkl<1 1 0> DB located next to a C$_{\text{s}}$ atom instead of a recombination into the ground state configuration, i.e. a C$_{\text{i}}$ \hkl<1 0 0> DB.
-entropic contribution.
-as in \cite{zirkelbach10b}, next neighbored Cs and Sii did not recombine, but departed from each other.
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-Sii stress compensation ...
Thus, we prpopose (support) the follwing model ...
+Sii stress compensation and vehicle
Concluded that C sub is very probable ...
Alignment lost, successive substitution more probable to end up with topotactic 3C-SiC.
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