formation energies of single defects with respect to the size of the
supercell is assumed.
-A repsective statement was added (Change 3).
+A respective statement was added (Change 3).
> They appear to be separating defects by as large a distance as
> can be accommodated in the supercell to approximate the isolated
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).
> authors aware of them? Have they used one of them?
The constrained relaxation technique is used to determine migration
-pathways. The method is named and a reference is given in the
+pathways. The method is specified and a reference is now given in the
methodology section. The method not necessarily unveils the lowest
energy migration path. The supposed saddle point structure needs to be
attested by investigating the vibrational modes. However, reasonable
> in the method do not introduce further uncertainties, and I would
> need a bit more convincing that the results are actually valid.
-We hope to be able to convince by responding to the following
-statement of the referee.
+See below for hopefully convincing arguments.
> The authors' circumvention of this is to do the simulations at
> much heightened temperatures. However, this only gives a good
> this case.
There is not necessarily a correlation of the cohesive and migration
-energies. You can always add a constant to the cohesive energies of
+energies. One can always add a constant to the cohesive energies of
respective structures. It is the difference in the cohesive energies
of structures within the migration path, which determines the
migration barrier.
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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