X-Git-Url: https://hackdaworld.org/gitweb/?p=lectures%2Flatex.git;a=blobdiff_plain;f=posic%2Ftalks%2Fdefense.txt;h=2df4812a38bb251d26cc1280ad655072ad6aa31b;hp=9162a00b2489966ddf5e4a72438f17607bf6eb9d;hb=6c440bc5f807b6d785c47c2154fa91a82cb177a3;hpb=76d6eccdd362ad31cb4b701bfa7c78e43e30cd78 diff --git a/posic/talks/defense.txt b/posic/talks/defense.txt index 9162a00..2df4812 100644 --- a/posic/talks/defense.txt +++ b/posic/talks/defense.txt @@ -360,13 +360,99 @@ by the classical potentials, a problem, which needs to be addressed later on. slide 16 - +implantation of highly energetic carbon atoms results in a multiplicity +of possible point defects and respective combinations. +thus, in the following, defect combinations of an initial carbon interstitial +and further types of defects, +created at certain neighbor positions, numbered 1-5, are investigated. +the investigations are restricted to dft calculations. +energetically favorable and unfavorable configurations, +determined by the binding energies, +can be explained by stress compensation and increase respetively. + +as can be seen, the agglomeration of interstitial carbon is energetically +favorable. +indeed, the most favorable configuration shows a strong C-C bond. +however, due to high migration barriers or energetically unfavorable +intermediate configurations to obtain this configuration, +only a low probability is assumed for C-C clustering. + +in contrast, for the second most favorable configuration, +a migration path with a low barrier exists. +moreover, within the systematically investigated configuration space, +this type of defect pair is represented two times more often +than the ground state. + +the results suggest that agglomeration of Ci indeed is expected. slide 17 + +this is reinforced by the plot of the binding energy of Ci dbs +separated along the 110 direction with respect to the C-C distance. +the interaction is found to be proportional to the reciprocal cube +of the distance for extended separations and saturates for the smallest +possible distance, i.e. the ground state. +a capture radius clearly extending 1 nm is observed. +the interpolated graph suggests the disappearance of attractive forces +between the two lowest separation distances of the defects. + +this supports the assumption of C agglomeration and the absence of C clustering. + slide 18 + +if a vacancy is created next to the Ci defect, +a situation absolutely conceivable in ibs, +the obtained structure will most likely turn into the Cs configuration. +if the vacancy is created at position 1, the Cs configuration is directly +obtained in the relaxation process. +if it is created at other positions, e.g. 2 and 3, +only low barriers into the Cs configuration exist +and high barriers are necessary for the reverse process. + +based on this, a high probability for the formation of Cs, +which is found to be extremely stable, must be concluded. + slide 19 + +in addition, it is instructive to look at combinations of Cs and Si_i, +again, a situation which is very likely to arise due to implantation. +Cs located right next to the 110 Si db within the 110 chain +constitutes the energetically most favirable configuration, +which, however, is still less favorable than the Ci 100 db, +in which the silicon and carbon atom share a single lattice site. +however, the interaction of C_s and Si_i drops quickly to zero +indicating a low capture radius. +in ibs, configurations exceedinig this separation distance are easily produced. +thus, Cs and Si_i, which do not react into the ground state, +constitute most likely configurations to be found in ibs. + +this is supported by a low migration barrier necessary for the transition +from the ground state Ci 100 db into the configuration of Cs and Si_i. +in addition, a low migration barrier of the interstitial silicon, +enables configurations of further separated Cs and Si_i defects. + +in total, these findings demonstrate that configurations of Cs and a Si_i db, +instead of the thermodynamic ground state, play an important role in ibs, +which indeed constitutes a process far from equilibrium. + slide 20 + +once more, this is supported by results of an ab inito md simulation at 900 dc. +the initial configuration of Cs and Si_i does not recombine into the gs, +instead, the defects are separated by more than 4 neighbor distances +realized in a repeated migration mechanism of annihilating and arising Si_i dbs. + +clearly, at higher temperatures, the contribution of entropy +to structural formation increases, which might result in a spatial separation, +even for defects located within the capture radius. + +to conclude, the results of the investigations of defect combinations +suggest an increased participation of Cs in the precipitation process. + slide 21 + +now ... + slide 22 slide 23 slide 24