parts of si tet c sub

diff --git a/posic/publications/sic_prec.tex b/posic/publications/sic_prec.tex
index a8d3433..96f979c 100644 (file)
--- a/posic/publications/sic_prec.tex
+++ b/posic/publications/sic_prec.tex
@@ -179,7 +179,7 @@ Results of VASP and EA calculations are summarized in Table~\ref{tab:defect_comb
 \begin{tabular}{l c c c}
  & 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
 \begin{tabular}{l c c c}
  & 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

- VASP & 3.72 & 4.37 & - \\
+ VASP & 3.72 & 4.37 & 4.17$^{\text{a}}$/4.99$^{\text{b}}$/4.96$^{\text{c}}$ \\

  Erhart/Albe & 3.88 & 4.93 & 5.25$^{\text{a}}$/5.08$^{\text{b}}$/4.43$^{\text{c}}$
 \end{tabular}
 \end{ruledtabular}
  Erhart/Albe & 3.88 & 4.93 & 5.25$^{\text{a}}$/5.08$^{\text{b}}$/4.43$^{\text{c}}$
 \end{tabular}
 \end{ruledtabular}


@@ -192,6 +192,10 @@ 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 C$_{\text{s}}$ and Si$_{\text{i}}$ according to quantum-mechanical calculations\cite{zirkelbach10b}, 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.
 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 C$_{\text{s}}$ and Si$_{\text{i}}$ according to quantum-mechanical calculations\cite{zirkelbach10b}, 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 configuration a of C$_{\text{s}}$ and Si$_{\text{i}}$ T.
+However, this involves a structural transition into the C$_{\text{i}}$ \hkl<1 1 0> interstitial, thus, not maintaining the tetrahedral Si nor the substitutional C defect.
+%qm results show smaller energies for the a type of si tet + c sub, however this involves structural change towards the 110 DB not maintaining tetrahedral nor the substitutional defect.
+% in anyways, no configurations more favorable than c-si DB arise.

 Thus, a proper description with respect to the relative energies of formation is assumed for the EA potential.
 
 \subsection{Carbon mobility}
 Thus, a proper description with respect to the relative energies of formation is assumed for the EA potential.
 
 \subsection{Carbon mobility}


@@ -335,6 +339,14 @@ Fig.~\ref{fig:v2} displays the radial distribution for high C concentrations.
 \caption{Radial distribution function for Si-C (Fig.~\ref{fig:v2:si-c}) and C-C (Fig.~\ref{fig:v2:c-c}) pairs for the C insertion into $V_2$ at elevated temperatures. Arrows mark the respective cut-off distances.}
 \label{fig:v2}
 \end{figure}
 \caption{Radial distribution function for Si-C (Fig.~\ref{fig:v2:si-c}) and C-C (Fig.~\ref{fig:v2:c-c}) pairs for the C insertion into $V_2$ at elevated temperatures. Arrows mark the respective cut-off distances.}
 \label{fig:v2}
 \end{figure}

+\begin{figure}
+\begin{center}
+\includegraphics[width=\columnwidth]{../img/plot.eps}
+\end{center}
+\caption{Cross section along the \hkl(1 -1 0) plane of the atomic structure of the high concentration simulation for a C insertion temperature of \unit[2050]{$^{\circ}$C}.}
+\label{fig:v2as}
+\end{figure}
+A cross-section along the \hkl(1 -1 0) plane of the atomic structure for a  C insertion temperature of \unit[2050]{$^{\circ}$C} is shown in Fig.~\ref{fig:v2as}.

 The amorphous SiC-like phase remains.
 No significant change in structure is observed.
 However, the decrease of the cut-off artifact and slightly sharper peaks observed with increasing temperature, in turn, indicate a slight acceleration of the dynamics realized by the supply of kinetic energy.
 The amorphous SiC-like phase remains.
 No significant change in structure is observed.
 However, the decrease of the cut-off artifact and slightly sharper peaks observed with increasing temperature, in turn, indicate a slight acceleration of the dynamics realized by the supply of kinetic energy.