X-Git-Url: https://hackdaworld.org/gitweb/?p=lectures%2Flatex.git;a=blobdiff_plain;f=posic%2Fpublications%2Fsic_prec_reply02.txt;h=2aea833054cd904a35cea2a0e9897289d52d7a68;hp=16265d3a3a65c3f0cdf3d85c4993ca0f35948404;hb=7f8521bfd3bb900ac8355c7d9ed21adee9fa4d23;hpb=3ff3ed7bc5512618e2f69ca60b63b8b904b91f25 diff --git a/posic/publications/sic_prec_reply02.txt b/posic/publications/sic_prec_reply02.txt index 16265d3..2aea833 100644 --- a/posic/publications/sic_prec_reply02.txt +++ b/posic/publications/sic_prec_reply02.txt @@ -21,17 +21,16 @@ thank you for the feedback to our submission. > 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, @@ -115,23 +114,18 @@ A repsective statement was added (Change 3). > 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). An explanation of the binding energy and the relation to the interaction of defects was added (Change 8). @@ -141,13 +135,15 @@ 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). @@ -268,10 +264,10 @@ same extent in order to legitimate the increase in temperature to 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 ---------------- @@ -289,12 +285,12 @@ Description: + = 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, ... @@ -339,12 +335,12 @@ Change 7: CRT not necessarily predicts the minimum energy path 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 @@ -393,8 +389,8 @@ Change 19: section 'Classical potential calculations on the SiC 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