Re: BC11912
    Combined ab initio and classical potential simulation study
    on the silicon carbide precipitation in silicon
    by F. Zirkelbach, B. Stritzker, K. Nordlund, et al.


Dear Dr. Dahal,

once again, thank you for the feedback to our submission.

> The above manuscript has been reviewed by our referee. While we
> cannot make a definite commitment, we will probably accept your
> paper for publication, provided you make changes that we judge to be
> in accordance with the appended comments (or other satisfactory
> responses are given).

Please find below the summary of changes and hopefully convincing
responses to the recommendations of the referee.

-- Response to recommendations --

> The figures showing structures (2, 11, 14) would be improved by
> showing the bonds ? perhaps undistorted bonds in one color and those
> highly distorted by the defect in another.

We changed figures 2 and 14 to show all bonds in blue color while
bonds of the defect atoms or atoms of interest are displayed in red
color. We are thankful to the referee since the quality of the images
showing these structures, thereby, has been improved, indeed. In
figure 11, all bonds are actually already displayed.

-> Change 1 and 2

> My main feeling is that it is too long, and the sections
> particularle of the different configurations (Section IV, A-D and
> some of the discussions in section VI) include far more details than
> the reader will be interested in. If the authors would prune out
> some of the details and make the discussions more succinct, though,
> it would be vastly improved.

With further omitting content of the manuscript - originally intended to
be presented in two separated publications - we feel that
scientifically significant results would remain unpublished. Although
we would prefere a publication as in our last submission, we revised
the addressed parts of the manuscript and omitted several sentences
and one figure as detailed below.

-> Change 3 and 4

We hope to enable a publication in the Physical Review B by these
changes.

Sincerely,

Frank Zirkelbach

-- Summary of changes --

- = removed
+ = added

Change 1 - Additional bonds in Fig. 2

-\includegraphics[width=\columnwidth]{si110.eps}
+\includegraphics[width=\columnwidth]{si110_bonds.eps}

-\includegraphics[width=\columnwidth]{sihex.eps}
+\includegraphics[width=\columnwidth]{sihex_bonds.eps}

-\includegraphics[width=\columnwidth]{sitet.eps}
+\includegraphics[width=\columnwidth]{sitet_bonds.eps}

-\includegraphics[width=\columnwidth]{si100.eps}
+\includegraphics[width=\columnwidth]{si100_bonds.eps}

-\includegraphics[width=\columnwidth]{csub.eps}
+\includegraphics[width=\columnwidth]{csub_bonds.eps}

-\includegraphics[width=\columnwidth]{c100.eps}
+\includegraphics[width=\columnwidth]{c100_bonds.eps}

-\includegraphics[width=\columnwidth]{c110.eps}
+\includegraphics[width=\columnwidth]{c110_bonds.eps}

-\includegraphics[width=\columnwidth]{cbc.eps}
+\includegraphics[width=\columnwidth]{cbc_bonds.eps}

-\caption{Configurations of Si and C point defects in Si. Si and C
 atoms are illustrated by yellow and gray spheres respectively. Bonds
 are drawn whenever considered appropriate to ease identifying defect
 structures for the reader. Dumbbell configurations are abbreviated by
 DB.}
+\caption{Configurations of Si and C point defects in Si. Si and C
 atoms are illustrated by yellow and gray spheres respectively. Bonds
 of the defect atoms are drawn in red color. Dumbbell configurations
 are abbreviated by DB.}

Change 2 - Additional bonds + colored bonds in Fig. 14

-\includegraphics[width=\columnwidth]{md01.eps}
+\includegraphics[width=\columnwidth]{md01_bonds.eps}

-\includegraphics[width=\columnwidth]{md02.eps}\\
+\includegraphics[width=\columnwidth]{md02_bonds.eps}\\

-\caption{Atomic configurations of an {\em ab initio} molecular
 dynamics run at \unit[900]{$^{\circ}$C} starting from a configuration
 of C$_{\text{s}}$ located next to a Si$_{\text{i}}$ \hkl[1 1 0] DB
 (atoms 1 and 2). Equal atoms are marked by equal numbers. Bonds are
 drawn for substantial atoms only.}
+\caption{Atomic configurations of an {\em ab initio} molecular
 dynamics run at \unit[900]{$^{\circ}$C} starting from a configuration
 of C$_{\text{s}}$ located next to a Si$_{\text{i}}$ \hkl[1 1 0] DB
 (atoms 1 and 2). Equal atoms are marked by equal numbers.}

Change 3 - Omitted text

+\prune{
 C$_{\text{i}}$ pairs of the \hkl<1 0 0> type have been investigated
 in the first part.
+}

+\prune{
 In the last subsection configurations of a C$_{\text{i}}$ DB with
 C$_{\text{s}}$ occupying a vacant site have been investigated.
 Additionally, configurations might arise in IBS, in which the
 impinging C atom creates a vacant site near a C$_{\text{i}}$ DB, but
 does not occupy it.
-Resulting binding energies of a C$_{\text{i}}$ DB and a nearby
 vacancy are listed in the second row of Table~\ref{table:dc_c-sv}.
+Resulting} Binding energies of a C$_{\text{i}}$ DB and a nearby
 vacancy are listed in the second row of Table~\ref{table:dc_c-sv}.

+\prune{
 There are good reasons for the existence of regions exhibiting such
 configurations with regard to the IBS process.
 Highly energetic C atoms are able to kick out a Si atom from its
 lattice site, resulting in a Si self-interstitial accompanied by a
 vacant site, which might get occupied by another C atom that lost
 almost all of its kinetic energy.
 Provided that the first C atom, which created the V and
 Si$_{\text{i}}$ pair has enough kinetic energy to escape the affected
 region, the C$_{\text{s}}$-Si$_{\text{i}}$ pair can be described as a
 separated defect complex.
+}

+\prune{
 Simulations are restricted to classical potential simulations using
 the procedure introduced in section \ref{meth}.
+}

Change 3 - Omitted figure and respective text

+\prune{
 \begin{figure}
 \begin{center}
 \includegraphics[width=\columnwidth]{2050.eps}
 ...
 \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}.
+}