3 Combined ab initio and classical potential simulation study
4 on the silicon carbide precipitation in silicon
5 by F. Zirkelbach, B. Stritzker, K. Nordlund, et al.
10 once again, thank you for the feedback to our submission.
12 > The above manuscript has been reviewed by our referee. While we
13 > cannot make a definite commitment, we will probably accept your
14 > paper for publication, provided you make changes that we judge to be
15 > in accordance with the appended comments (or other satisfactory
16 > responses are given).
18 Please find below the summary of changes and hopefully convincing
19 responses to the recommendations of the referee.
21 -- Response to recommendations --
23 > The figures showing structures (2, 11, 14) would be improved by
24 > showing the bonds ? perhaps undistorted bonds in one color and those
25 > highly distorted by the defect in another.
27 We changed figures 2 and 14 to show all bonds in blue color while
28 bonds of the defect atoms or atoms of interest are displayed in red
29 color. We are thankful to the referee since the quality of the images
30 showing these structures, thereby, has been improved, indeed. In
31 figure 11, all bonds are actually already displayed.
35 > My main feeling is that it is too long, and the sections
36 > particularle of the different configurations (Section IV, A-D and
37 > some of the discussions in section VI) include far more details than
38 > the reader will be interested in. If the authors would prune out
39 > some of the details and make the discussions more succinct, though,
40 > it would be vastly improved.
42 With further omitting content of the manuscript - originally intended to
43 be presented in two separated publications - we feel that
44 scientifically significant results would remain unpublished. Although
45 we would prefere a publication as in our last submission, we revised
46 the addressed parts of the manuscript and omitted several sentences
47 and one figure as detailed below.
51 We hope to enable a publication in the Physical Review B by these
58 -- Summary of changes --
63 Change 1 - Additional bonds in Fig. 2
65 -\includegraphics[width=\columnwidth]{si110.eps}
66 +\includegraphics[width=\columnwidth]{si110_bonds.eps}
68 -\includegraphics[width=\columnwidth]{sihex.eps}
69 +\includegraphics[width=\columnwidth]{sihex_bonds.eps}
71 -\includegraphics[width=\columnwidth]{sitet.eps}
72 +\includegraphics[width=\columnwidth]{sitet_bonds.eps}
74 -\includegraphics[width=\columnwidth]{si100.eps}
75 +\includegraphics[width=\columnwidth]{si100_bonds.eps}
77 -\includegraphics[width=\columnwidth]{csub.eps}
78 +\includegraphics[width=\columnwidth]{csub_bonds.eps}
80 -\includegraphics[width=\columnwidth]{c100.eps}
81 +\includegraphics[width=\columnwidth]{c100_bonds.eps}
83 -\includegraphics[width=\columnwidth]{c110.eps}
84 +\includegraphics[width=\columnwidth]{c110_bonds.eps}
86 -\includegraphics[width=\columnwidth]{cbc.eps}
87 +\includegraphics[width=\columnwidth]{cbc_bonds.eps}
89 -\caption{Configurations of Si and C point defects in Si. Si and C
90 atoms are illustrated by yellow and gray spheres respectively. Bonds
91 are drawn whenever considered appropriate to ease identifying defect
92 structures for the reader. Dumbbell configurations are abbreviated by
94 +\caption{Configurations of Si and C point defects in Si. Si and C
95 atoms are illustrated by yellow and gray spheres respectively. Bonds
96 of the defect atoms are drawn in red color. Dumbbell configurations
97 are abbreviated by DB.}
99 Change 2 - Additional bonds + colored bonds in Fig. 14
101 -\includegraphics[width=\columnwidth]{md01.eps}
102 +\includegraphics[width=\columnwidth]{md01_bonds.eps}
104 -\includegraphics[width=\columnwidth]{md02.eps}\\
105 +\includegraphics[width=\columnwidth]{md02_bonds.eps}\\
107 -\caption{Atomic configurations of an {\em ab initio} molecular
108 dynamics run at \unit[900]{$^{\circ}$C} starting from a configuration
109 of C$_{\text{s}}$ located next to a Si$_{\text{i}}$ \hkl[1 1 0] DB
110 (atoms 1 and 2). Equal atoms are marked by equal numbers. Bonds are
111 drawn for substantial atoms only.}
112 +\caption{Atomic configurations of an {\em ab initio} molecular
113 dynamics run at \unit[900]{$^{\circ}$C} starting from a configuration
114 of C$_{\text{s}}$ located next to a Si$_{\text{i}}$ \hkl[1 1 0] DB
115 (atoms 1 and 2). Equal atoms are marked by equal numbers.}
117 Change 3 - Omitted text
120 C$_{\text{i}}$ pairs of the \hkl<1 0 0> type have been investigated
125 In the last subsection configurations of a C$_{\text{i}}$ DB with
126 C$_{\text{s}}$ occupying a vacant site have been investigated.
127 Additionally, configurations might arise in IBS, in which the
128 impinging C atom creates a vacant site near a C$_{\text{i}}$ DB, but
130 -Resulting binding energies of a C$_{\text{i}}$ DB and a nearby
131 vacancy are listed in the second row of Table~\ref{table:dc_c-sv}.
132 +Resulting} Binding energies of a C$_{\text{i}}$ DB and a nearby
133 vacancy are listed in the second row of Table~\ref{table:dc_c-sv}.
136 There are good reasons for the existence of regions exhibiting such
137 configurations with regard to the IBS process.
138 Highly energetic C atoms are able to kick out a Si atom from its
139 lattice site, resulting in a Si self-interstitial accompanied by a
140 vacant site, which might get occupied by another C atom that lost
141 almost all of its kinetic energy.
142 Provided that the first C atom, which created the V and
143 Si$_{\text{i}}$ pair has enough kinetic energy to escape the affected
144 region, the C$_{\text{s}}$-Si$_{\text{i}}$ pair can be described as a
145 separated defect complex.
149 Simulations are restricted to classical potential simulations using
150 the procedure introduced in section \ref{meth}.
153 Change 3 - Omitted figure and respective text
158 \includegraphics[width=\columnwidth]{2050.eps}
162 A cross-section along the \hkl(1 -1 0) plane of the atomic structure
163 for a C insertion temperature of \unit[2050]{$^{\circ}$C} is shown in