> 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.
-Most of the criticism is pasted from the previous review justified by
-the statement that we did ignore or not adequatley respond to it.
-However, we commented on every single issue and a more adequate
-answer is hindered if the referee does not specify the respective
-points of criticism. Thus, some part of the response might be
-identical to our previous one.
+Some arguments here were already put forward in our previous reply and
+are repeated for the sake of clarity. We would be glad to comment at
+length on further upcoming, more detailed questions.
Sincerely,
> that compare with taking the energies of each defect in a
> supercell.
-Again, we would like to point out that it is not our purpose to
-separate defects by a large distance in order to approximate the
-situation of isolated defects. However, we 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.
-
-Nevertheless, the focus is on closely neighbored, interacting defects
-(for which an interaction with their own image is, therefore, supposed
-to be negligible, too). In fact, combinations of defects exhibiting
-equivalent distances were successfully modeled in a supercell
-containing 216 atoms in PRB 66, 195214 (2002). At no time, our aim was
-to investigate single isolated defect structures and their properties
-by a structure with increased separation distance of the two defects.
+The calculations criticized by the referee did not aim at the
+properties of isolated, non-intertacting defects, but rather at the
+defect-defect interaction. Single defects were modeled in separate
+simulation runs. 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).
+
+% 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 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.
A respective statement was added to the methodology section
(Change 4).
appropriately consider the overestimated barrier heights for
diffusion.
-Indeed the cut-off effect increases if the system is deviated from
-equilibrium. Thus, to mimic IBS, a process far from equilibrium,
-increased temperatures are exceptionally necessary if short range
-potentials are utilized.
+Indeed, the cut-off effect increases if the system is driven away from
+the equilibrium, such as it is the case in IBS. Since this is to some
+extent cured by increasing the simulation temperature, the work-around
+is particularly helpful for short range potentials.
--------------- Summary of changes ----------------
+ = 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
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