\caption{Kinetic energy plot of the relaxation process of the hexagonal silicon self-interstitial defect simulation using the EA potential.}
\label{fig:defects:kin_si_hex}
\end{figure}
-To exclude failures in the implementation of the potential or the MD code itself the hexagonal defect structure was double-checked with the \textsc{parcas} MD code~\cite{parcas_md}.
+To exclude failures in the implementation of the potential or the MD code itself, the hexagonal defect structure was double-checked with the \textsc{parcas} MD code~\cite{parcas_md}.
The respective relaxation energetics are likewise plotted and look similar to the energetics obtained by \textsc{posic}.
In fact, the same type of interstitial arises using random insertions.
In addition, variations exist, in which the displacement is only along two \hkl<1 0 0> axes ($E_\text{f}=3.8\,\text{eV}$) or along a single \hkl<1 0 0> axes ($E_\text{f}=3.6\,\text{eV}$) successively approximating the tetrahedral configuration and formation energy.
A net amount of five Si-Si and one Si-C bond are additionally formed during transition.
An activation energy of \unit[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 \unit[5.4]{eV} are needed, which make this mechanism very improbable.
+To reverse this process, \unit[5.4]{eV} are needed, which make this mechanism very improbable.
%
The migration path is best described by the reverse process.
Starting at \unit[100]{\%}, energy is needed to break the bonds of Si atom 1 to its neighbored Si atoms as well as the bond of the C atom to Si atom number 5.
projects / lectures / latex.git / blobdiff