> response to all recommendations and criticisms.
We decided to follow yours and the referee's suggestion to merge the
-two manuscripts in a single comprehensive manuscript.
+two manuscripts in a single comprehensive manuscript. Also, according
+to the referee's suggestions, some points were clarified and explained
+in more detail.
Please find below the summary of changes and a detailed response to
the recommendations of the referee.
already successfully modeled in a supercell containing 216 atoms as
described in PRB 66, 195214 (2002).
-% We would like to remind the referee that the properties of isolated,
-% non-intertacting defects were modeled in separate simulation runs. It
-% is not our purpose to separate defects by a large distance in order to
-% approximate the situation of isolated defects. We are rather
-% interested in interacting defects. However, we did find that for
-% increasing defect distances, configurations appear, which converge to
-% the energetics of two isolated defects. This is indicated by the
-% (absolute value of the) binding energy, which is approaching zero with
-% increasing distance. From this, we conclude a decrease in
-% interaction, which is already observable for defect separation
-% distances accessible in our simulations. Combinations of defects with
-% similar distances were already successfully modeled in a supercell
-% containing 216 atoms as described in PRB 66, 195214 (2002).
-
An explanation of the binding energy and the relation to the
interaction of defects was added (Change 8).
> are seen for constant volume calculations (on a few simple
> examples, say)?
-% Differences are supposed to be negligible small since only small
-% changes in volume are detected. However, in experiment, substrate
-% swelling is observed. Thus, to allow for full relaxation, simulations
-% were performed in the NpT ensemble. However, for the above-mentioned
-% reason, no fundamental differences are expected for single defect
-% configurations in the canonical and isothermal-isobaric ensemble with
-% respect to energy.
-
In experiment, substrate swelling is observed for high-dose carbon
implantation into silicon. Indeed, for a single defect, the change in
volume is less than 0.2% in simulation. Due to this, results of single
-defects within an isothermal-isobaric simulation are expected to not
-drastically differ to results of constant volume simulations. Based on the
-experimentally observed change in volume for high-dose carbon
+defects within an isothermal-isobaric simulation are not expected to
+differ drastically to results of constant volume simulations. Based on
+the experimentally observed change in volume for high-dose carbon
implantations, however, the respective relaxation is allowed for in
-simulation for both, single defect calulations as well as the high carbon
-concentration simulations.
+simulation for both, single defect calulations as well as the high
+carbon concentration simulations.
A respective statement was added to the methodology section
(Change 4).
+ = line added
- = line removed
-Change 1: added/merged parts of the Abstract of BA11443
+Change 1: added/merged parts of 'Abstract' of BA11443
from: These aime to clarify ...
until: Finally, results of the ...
-Change 2: added/merged parts of the Introduction of BA11443
+Change 2: added/merged parts of 'Introduction' of BA11443
from: A lot of theoretical work has been done ...
until: However, investigations are, first of all, ...
structures.
Change 8: added definition and explanation of the binding energy to
- the methodology section
+ the 'Methodology' section
from: The binding energy of a defect pair ...
until: The interaction strength, i.e. the ...
-Change 9: removed Results section
+Change 9: removed 'Results' section
Change 10: added 'Comparison of classical potential and
first-principles methods' section
content corresponds to 'Results' section of BC11912
-Change 20: 'Summary' section added containing parts of 'Discussion and
- summary' section of BC11912
+Change 20: 'Summary of classical potential calculations' section added
+ containing parts of 'Discussion and summary' section of BC11912
Change 21: 'Conclusions' section added containing parts of the
'Discussion' section of BA11443 and the 'Discussion and
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