X-Git-Url: https://hackdaworld.org/gitweb/?p=lectures%2Flatex.git;a=blobdiff_plain;f=posic%2Fpublications%2Fsic_prec_reply02.txt;h=a7debe9be253d3f4f28030ec9178a51e4ef25346;hp=9cd5ee00e255894de929ef35ac456382599fb825;hb=b336a82b58f2d7642341e1aff83c9f0011e75d67;hpb=7af6f6737aca2a425283997d593629ed2d4bb085 diff --git a/posic/publications/sic_prec_reply02.txt b/posic/publications/sic_prec_reply02.txt index 9cd5ee0..a7debe9 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. @@ -112,19 +114,32 @@ A repsective statement was added (Change 3). > that compare with taking the energies of each defect in a > supercell. -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). +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). @@ -134,13 +149,15 @@ 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). @@ -261,8 +278,8 @@ 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 driven away from -the equilibrium (such as by modeling IBS). Since this is to some +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. @@ -282,12 +299,12 @@ 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, ... @@ -332,12 +349,12 @@ 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