X-Git-Url: https://hackdaworld.org/gitweb/?p=lectures%2Flatex.git;a=blobdiff_plain;f=posic%2Fpublications%2Fsic_prec_reply02.txt;h=2aea833054cd904a35cea2a0e9897289d52d7a68;hp=8734d3f58d8d2630d72a2c93dfaadff3b815ac0f;hb=57c4f83501c66926136800286a47ca736c474af8;hpb=88e50987df39a180694923e76bbc5a796de19f59 diff --git a/posic/publications/sic_prec_reply02.txt b/posic/publications/sic_prec_reply02.txt index 8734d3f..2aea833 100644 --- a/posic/publications/sic_prec_reply02.txt +++ b/posic/publications/sic_prec_reply02.txt @@ -21,7 +21,9 @@ 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. @@ -125,20 +127,6 @@ 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). @@ -147,23 +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 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). @@ -305,12 +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, ... @@ -355,12 +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 @@ -409,8 +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